NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
17015 | 2b5x | 6603 | cing | 1-original | 1 | AMBER | distance | NOE | simple |
# # 95 PHE HB+ 95 PHE HN 4.00 (# 1:10 Unique 2.11, 2.67 A) &rst ixpk= 1, nxpk= 10, iat= -1,1512, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, rk2=20.0, rk3=20.0, ir6=1, ialtd=0, igr1=1516,1517, &end # # 95 PHE HB- 95 PHE HN 4.00 (# 2:10 Unique 2.11, 2.67 A) &rst ixpk= 2, nxpk= 10, iat= -1,1512, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1516,1517, &end # # 66 ALA MB 95 PHE HN 5.00 (# 3:10 Unique 3.21, 4.72 A) &rst ixpk= 3, nxpk= 10, iat= -1,1512, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1077,1078,1079, &end # # 94 ILE HA 95 PHE HN 3.00 (# 5:10 Unique 2.18, 2.19 A) &rst ixpk= 5, nxpk= 10, iat=1495,1512, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 67 VAL HA 95 PHE HN 4.00 (# 6:10 Unique 2.14, 2.85 A) &rst ixpk= 6, nxpk= 10, iat=1085,1512, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:7 95 PHE HN 5.00 (# 7:10 Single Ambig) &rst ixpk= 7, nxpk= 10, iat= -1,1512, r1= 1.30, r2= 1.80, r3= 7.85, r4= 8.35, igr1=1063,1064,1065,1067,1068,1069,1063,1064,1065,1067, 1068,1069,1506,1507,1508, &end # # 94 ILE QG2 95 PHE HN 4.00 (# 8:10 Unique 2.57, 3.74 A) &rst ixpk= 8, nxpk= 10, iat= -1,1512, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1499,1500,1501, &end # # 95 PHE HA 95 PHE HN 4.00 (# 9:10 Unique 2.92, 2.93 A) &rst ixpk= 9, nxpk= 10, iat=1514,1512, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:10 96 VAL HN 5.00 (# 10:10 Single Ambig) &rst ixpk= 10, nxpk= 10, iat= -1,1532, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 240,1560, &end # # 16 TRP HA 96 VAL HN 5.00 (# 12:10 Unique 2.92, 3.63 A) &rst ixpk= 12, nxpk= 10, iat= 252,1532, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 96 VAL HA 96 VAL HN 4.00 (# 13:10 Unique 2.83, 2.91 A) &rst ixpk= 13, nxpk= 10, iat=1534,1532, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 95 PHE HA 96 VAL HN 3.00 (# 14:10 Unique 2.19, 2.24 A) &rst ixpk= 14, nxpk= 10, iat=1514,1532, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 96 VAL HB 96 VAL HN 4.00 (# 15:10 Unique 2.24, 3.01 A) &rst ixpk= 15, nxpk= 10, iat=1536,1532, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 95 PHE HB- 96 VAL HN 5.00 (# 16:10 Unique 2.74, 4.19 A) &rst ixpk= 16, nxpk= 10, iat= -1,1532, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1516,1517, &end # # 96 VAL MGX 96 VAL HN 4.00 (# 17:10 Unique 1.95, 3.86 A) &rst ixpk= 17, nxpk= 10, iat= -1,1532, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1538,1539,1540,1542,1543,1544, &end # # 15 ALA MB 96 VAL HN 5.00 (# 18:10 Unique 4.28, 5.69 A) &rst ixpk= 18, nxpk= 10, iat= -1,1532, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 244, 245, 246, &end # # 96 VAL MGY 96 VAL HN 3.00 (# 19:10 Unique 1.95, 3.86 A) &rst ixpk= 19, nxpk= 10, iat= -1,1532, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=1538,1539,1540,1542,1543,1544, &end # # 0 AMB 10-2:22 69 MET HN 5.00 (# 22:10 Single Ambig) &rst ixpk= 22, nxpk= 10, iat= -1,1116, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1103,1104,1123,1124, &end # # 69 MET HB- 69 MET HN 4.00 (# 23:10 Unique 2.15, 2.59 A) &rst ixpk= 23, nxpk= 10, iat= -1,1116, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1120,1121, &end # # 37 TRP HN 69 MET HN 5.00 (# 24:10 Unique 3.35, 3.64 A) &rst ixpk= 24, nxpk= 10, iat= 600,1116, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 37 TRP HD1 69 MET HN 5.00 (# 25:10 Unique 5.12, 6.09 A) &rst ixpk= 25, nxpk= 10, iat= 608,1116, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 69 MET HA 69 MET HN 4.00 (# 26:10 Unique 2.87, 2.89 A) &rst ixpk= 26, nxpk= 10, iat=1118,1116, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 38 SER HA 69 MET HN 4.00 (# 27:10 Unique 2.73, 2.94 A) &rst ixpk= 27, nxpk= 10, iat= 626,1116, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 68 HIS HA 69 MET HN 3.00 (# 28:10 Unique 2.19, 2.19 A) &rst ixpk= 28, nxpk= 10, iat=1101,1116, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 68 HIS HB+ 69 MET HN 5.00 (# 29:10 Unique 3.47, 4.23 A) &rst ixpk= 29, nxpk= 10, iat= -1,1116, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1103,1104, &end # # 69 MET HB+ 69 MET HN 3.00 (# 30:10 Unique 2.15, 2.59 A) &rst ixpk= 30, nxpk= 10, iat= -1,1116, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1120,1121, &end # # 111 VAL MGX 69 MET HN 5.00 (# 31:10 Unique 3.24, 5.10 A) &rst ixpk= 31, nxpk= 10, iat= -1,1116, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1756,1757,1758,1760,1761,1762, &end # # 0 AMB 10-2:37 33 LEU HN 4.00 (# 37:10 Single Ambig) &rst ixpk= 37, nxpk= 10, iat= -1, 525, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1057,1027, &end # # 33 LEU HA 33 LEU HN 4.00 (# 38:10 Unique 2.90, 2.92 A) &rst ixpk= 38, nxpk= 10, iat= 527, 525, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 64 VAL HA 33 LEU HN 4.00 (# 39:10 Unique 2.57, 2.99 A) &rst ixpk= 39, nxpk= 10, iat=1043, 525, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 32 THR HA 33 LEU HN 3.00 (# 40:10 Unique 2.21, 2.31 A) &rst ixpk= 40, nxpk= 10, iat= 513, 525, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 63 ASN HB- 33 LEU HN 5.00 (# 41:10 Unique 3.48, 4.20 A) &rst ixpk= 41, nxpk= 10, iat= -1, 525, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1031,1032, &end # # 33 LEU HB+ 33 LEU HN 4.00 (# 42:10 Unique 2.53, 3.00 A) &rst ixpk= 42, nxpk= 10, iat= -1, 525, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 529, 530, &end # # 0 AMB 10-2:43 33 LEU HN 5.00 (# 43:10 Single Ambig) &rst ixpk= 43, nxpk= 10, iat= -1, 525, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1= 554, 555,1061,1012,1013, &end # # 62 LEU HG 33 LEU HN 5.00 (# 44:10 Unique 4.08, 4.83 A) &rst ixpk= 44, nxpk= 10, iat=1015, 525, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 33 LEU HB- 33 LEU HN 4.00 (# 45:10 Unique 2.53, 3.00 A) &rst ixpk= 45, nxpk= 10, iat= -1, 525, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 529, 530, &end # # 32 THR MG2 33 LEU HN 3.00 (# 46:10 Unique 1.96, 3.08 A) &rst ixpk= 46, nxpk= 10, iat= -1, 525, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1= 517, 518, 519, &end # # 64 VAL MGX 33 LEU HN 4.00 (# 47:10 Unique 4.27, 5.67 A) &rst ixpk= 47, nxpk= 10, iat= -1, 525, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1047,1048,1049,1051,1052,1053, &end # # 0 AMB 10-2:48 33 LEU HN 5.00 (# 48:10 Single Ambig) &rst ixpk= 48, nxpk= 10, iat= -1, 525, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 557, 558, 559,1838,1839,1840,1842,1843,1844, &end # # 0 AMB 10-2:49 33 LEU HN 3.00 (# 49:10 Single Ambig) &rst ixpk= 49, nxpk= 10, iat= -1, 525, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1= 424, 425, 426, 428, 429, 430,1017,1018,1019,1021, 1022,1023, &end # # 0 AMB 10-2:50 33 LEU HN 4.00 (# 50:10 Single Ambig) &rst ixpk= 50, nxpk= 10, iat= -1, 525, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 424, 425, 426, 428, 429, 430,1017,1018,1019,1021, 1022,1023, &end # # 65 VAL MGX 33 LEU HN 4.00 (# 52:10 Unique 2.59, 4.98 A) &rst ixpk= 52, nxpk= 10, iat= -1, 525, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1063,1064,1065,1067,1068,1069, &end # # 32 THR HN 117 PHE HN 4.00 (# 57:10 Unique 2.94, 3.21 A) &rst ixpk= 57, nxpk= 10, iat= 511,1848, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 33 LEU HA 117 PHE HN 5.00 (# 60:10 Unique 3.27, 3.45 A) &rst ixpk= 60, nxpk= 10, iat= 527,1848, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 117 PHE HA 117 PHE HN 4.00 (# 61:10 Unique 2.91, 2.92 A) &rst ixpk= 61, nxpk= 10, iat=1850,1848, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 116 VAL HA 117 PHE HN 3.00 (# 62:10 Unique 2.18, 2.25 A) &rst ixpk= 62, nxpk= 10, iat=1834,1848, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 32 THR HB 117 PHE HN 5.00 (# 63:10 Unique 3.95, 4.26 A) &rst ixpk= 63, nxpk= 10, iat= 515,1848, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 123 LEU HA 117 PHE HN 5.00 (# 64:10 Unique 4.69, 4.92 A) &rst ixpk= 64, nxpk= 10, iat=1942,1848, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 117 PHE HB- 117 PHE HN 4.00 (# 65:10 Unique 2.44, 3.17 A) &rst ixpk= 65, nxpk= 10, iat= -1,1848, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1852,1853, &end # # 117 PHE HB+ 117 PHE HN 4.00 (# 66:10 Unique 2.44, 3.17 A) &rst ixpk= 66, nxpk= 10, iat= -1,1848, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1852,1853, &end # # 116 VAL HB 117 PHE HN 5.00 (# 67:10 Unique 3.84, 4.18 A) &rst ixpk= 67, nxpk= 10, iat=1836,1848, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:68 117 PHE HN 5.00 (# 68:10 Single Ambig) &rst ixpk= 68, nxpk= 10, iat= -1,1848, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1= 529, 530, 128, 129, 130, &end # # 0 AMB 10-2:69 117 PHE HN 5.00 (# 69:10 Single Ambig) &rst ixpk= 69, nxpk= 10, iat= -1,1848, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=2275,2276,2277,2279,2280,2281,2275,2276,2277,2279, 2280,2281, &end # # 116 VAL MGY 117 PHE HN 3.00 (# 70:10 Unique 2.18, 4.09 A) &rst ixpk= 70, nxpk= 10, iat= -1,1848, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=1838,1839,1840,1842,1843,1844, &end # # 16 TRP HZ2 16 TRP HE1 3.00 (# 71:10 Unique 2.85, 2.85 A) &rst ixpk= 71, nxpk= 10, iat= 263, 260, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 16 TRP HD1 16 TRP HE1 3.00 (# 72:10 Unique 2.64, 2.64 A) &rst ixpk= 72, nxpk= 10, iat= 258, 260, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 20 GLU HG- 16 TRP HE1 5.00 (# 74:10 Unique 4.94, 5.82 A) &rst ixpk= 74, nxpk= 10, iat= -1, 260, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 321, 322, &end # # 20 GLU HG+ 16 TRP HE1 5.00 (# 75:10 Unique 4.94, 5.82 A) &rst ixpk= 75, nxpk= 10, iat= -1, 260, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 321, 322, &end # # 94 ILE HA 66 ALA HN 4.00 (# 77:10 Unique 2.30, 2.69 A) &rst ixpk= 77, nxpk= 10, iat=1495,1073, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:78 66 ALA HN 3.00 (# 78:10 Single Ambig) &rst ixpk= 78, nxpk= 10, iat= -1,1073, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1059,1075, &end # # 0 AMB 10-2:79 66 ALA HN 5.00 (# 79:10 Single Ambig) &rst ixpk= 79, nxpk= 10, iat= -1,1073, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1480,1481,1480,1481, &end # # 92 GLN HG+ 66 ALA HN 5.00 (# 80:10 Unique 2.17, 3.85 A) &rst ixpk= 80, nxpk= 10, iat= -1,1073, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1469,1470, &end # # 66 ALA MB 66 ALA HN 3.00 (# 81:10 Unique 2.12, 2.98 A) &rst ixpk= 81, nxpk= 10, iat= -1,1073, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1=1077,1078,1079, &end # # 95 PHE HN 66 ALA HN 5.00 (# 82:10 Unique 3.34, 3.68 A) &rst ixpk= 82, nxpk= 10, iat=1512,1073, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 92 GLN HG- 66 ALA HN 5.00 (# 84:10 Unique 2.17, 3.85 A) &rst ixpk= 84, nxpk= 10, iat= -1,1073, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1469,1470, &end # # 0 AMB 10-2:85 66 ALA HN 4.00 (# 85:10 Single Ambig) &rst ixpk= 85, nxpk= 10, iat= -1,1073, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1061,1497, &end # # 64 VAL MGY 66 ALA HN 5.00 (# 86:10 Unique 4.15, 7.01 A) &rst ixpk= 86, nxpk= 10, iat= -1,1073, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1047,1048,1049,1051,1052,1053, &end # # 0 AMB 10-2:87 66 ALA HN 3.00 (# 87:10 Single Ambig) &rst ixpk= 87, nxpk= 10, iat= -1,1073, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1=1063,1064,1065,1067,1068,1069,1063,1064,1065,1067, 1068,1069, &end # # 94 ILE HG1- 66 ALA HN 5.00 (# 88:10 Unique 2.01, 4.49 A) &rst ixpk= 88, nxpk= 10, iat= -1,1073, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1503,1504, &end # # 0 AMB 10-2:89 66 ALA HN 5.00 (# 89:10 Single Ambig) &rst ixpk= 89, nxpk= 10, iat= -1,1073, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1435,1436,1437, 550, 551, 552, &end # # 115 TYR HB- 34 ILE HN 4.00 (# 92:10 Unique 2.27, 3.29 A) &rst ixpk= 92, nxpk= 10, iat= -1, 544, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1815,1816, &end # # 34 ILE HG1- 34 ILE HN 4.00 (# 93:10 Unique 2.40, 3.47 A) &rst ixpk= 93, nxpk= 10, iat= -1, 544, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 554, 555, &end # # 115 TYR HN 34 ILE HN 5.00 (# 96:10 Unique 2.63, 3.10 A) &rst ixpk= 96, nxpk= 10, iat=1811, 544, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:97 34 ILE HN 5.00 (# 97:10 Single Ambig) &rst ixpk= 97, nxpk= 10, iat= -1, 544, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 563,1832, &end # # 0 AMB 10-2:98 34 ILE HN 3.00 (# 98:10 Single Ambig) &rst ixpk= 98, nxpk= 10, iat= -1, 544, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 527, 546, &end # # 0 AMB 10-2:99 34 ILE HN 4.00 (# 99:10 Single Ambig) &rst ixpk= 99, nxpk= 10, iat= -1, 544, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1834,1813, &end # # 115 TYR HB+ 34 ILE HN 5.00 (# 100:10 Unique 2.27, 3.29 A) &rst ixpk= 100, nxpk= 10, iat= -1, 544, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1815,1816, &end # # 33 LEU HB+ 34 ILE HN 5.00 (# 101:10 Unique 4.18, 4.42 A) &rst ixpk= 101, nxpk= 10, iat= -1, 544, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 529, 530, &end # # 34 ILE HB 34 ILE HN 3.00 (# 102:10 Unique 2.48, 2.61 A) &rst ixpk= 102, nxpk= 10, iat= 548, 544, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 34 ILE HG1+ 34 ILE HN 4.00 (# 103:10 Unique 2.40, 3.47 A) &rst ixpk= 103, nxpk= 10, iat= -1, 544, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 554, 555, &end # # 33 LEU HG 34 ILE HN 5.00 (# 104:10 Unique 3.10, 3.94 A) &rst ixpk= 104, nxpk= 10, iat= 532, 544, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:105 34 ILE HN 4.00 (# 105:10 Single Ambig) &rst ixpk= 105, nxpk= 10, iat= -1, 544, r1= 1.30, r2= 1.80, r3= 5.23, r4= 5.73, igr1= 529, 530, 128, 129, 130, &end # # 0 AMB 10-2:106 34 ILE HN 5.00 (# 106:10 Single Ambig) &rst ixpk= 106, nxpk= 10, iat= -1, 544, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 534, 535, 536, 538, 539, 540,1063,1064,1065,1067, 1068,1069, &end # # 34 ILE QD1 34 ILE HN 4.00 (# 107:10 Unique 2.11, 3.60 A) &rst ixpk= 107, nxpk= 10, iat= -1, 544, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 557, 558, 559, &end # # 34 ILE QG2 34 ILE HN 5.00 (# 108:10 Unique 4.33, 4.62 A) &rst ixpk= 108, nxpk= 10, iat= -1, 544, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 550, 551, 552, &end # # 147 THR HA 148 GLU HN 3.00 (# 119:10 Unique 2.41, 2.86 A) &rst ixpk= 119, nxpk= 10, iat=2331,2343, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:120 148 GLU HN 4.00 (# 120:10 Single Ambig) &rst ixpk= 120, nxpk= 10, iat= -1,2343, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=2306,2333, &end # # 148 GLU HG+ 148 GLU HN 4.00 (# 123:10 Unique 3.28, 4.41 A) &rst ixpk= 123, nxpk= 10, iat= -1,2343, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=2350,2351, &end # # 148 GLU HB- 148 GLU HN 4.00 (# 124:10 Unique 2.76, 3.37 A) &rst ixpk= 124, nxpk= 10, iat= -1,2343, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=2347,2348, &end # # 148 GLU HB+ 148 GLU HN 4.00 (# 125:10 Unique 2.76, 3.37 A) &rst ixpk= 125, nxpk= 10, iat= -1,2343, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=2347,2348, &end # # 147 THR MG2 148 GLU HN 4.00 (# 126:10 Unique 1.94, 3.96 A) &rst ixpk= 126, nxpk= 10, iat= -1,2343, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=2335,2336,2337, &end # # 91 THR HB 92 GLN HN 5.00 (# 129:10 Unique 3.85, 4.09 A) &rst ixpk= 129, nxpk= 10, iat=1452,1462, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 18 ASN HD2+ 92 GLN HN 4.00 (# 131:10 Unique 3.97, 4.44 A) &rst ixpk= 131, nxpk= 10, iat= -1,1462, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 302, 303, &end # # 91 THR HN 92 GLN HN 3.00 (# 132:10 Unique 1.83, 2.16 A) &rst ixpk= 132, nxpk= 10, iat=1448,1462, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 92 GLN HA 92 GLN HN 4.00 (# 134:10 Unique 2.68, 2.75 A) &rst ixpk= 134, nxpk= 10, iat=1464,1462, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 91 THR HA 92 GLN HN 4.00 (# 135:10 Unique 3.47, 3.55 A) &rst ixpk= 135, nxpk= 10, iat=1450,1462, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:136 92 GLN HN 5.00 (# 136:10 Single Ambig) &rst ixpk= 136, nxpk= 10, iat= -1,1462, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1480,1481,1480,1481, &end # # 90 ILE HA 92 GLN HN 5.00 (# 137:10 Unique 3.28, 3.53 A) &rst ixpk= 137, nxpk= 10, iat=1431,1462, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:138 92 GLN HN 5.00 (# 138:10 Single Ambig) &rst ixpk= 138, nxpk= 10, iat= -1,1462, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 838, 839, 297, 298, &end # # 92 GLN HB+ 92 GLN HN 4.00 (# 139:10 Unique 2.14, 2.93 A) &rst ixpk= 139, nxpk= 10, iat= -1,1462, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1466,1467, &end # # 55 ARG HB- 92 GLN HN 5.00 (# 140:10 Unique 3.39, 4.27 A) &rst ixpk= 140, nxpk= 10, iat= -1,1462, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 887, 888, &end # # 92 GLN HG- 92 GLN HN 4.00 (# 141:10 Unique 1.87, 3.07 A) &rst ixpk= 141, nxpk= 10, iat= -1,1462, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1469,1470, &end # # 92 GLN HG+ 92 GLN HN 4.00 (# 142:10 Unique 1.87, 3.07 A) &rst ixpk= 142, nxpk= 10, iat= -1,1462, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1469,1470, &end # # 92 GLN HB- 92 GLN HN 3.00 (# 143:10 Unique 2.14, 2.93 A) &rst ixpk= 143, nxpk= 10, iat= -1,1462, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1466,1467, &end # # 64 VAL MGY 92 GLN HN 5.00 (# 144:10 Unique 5.47, 6.83 A) &rst ixpk= 144, nxpk= 10, iat= -1,1462, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1047,1048,1049,1051,1052,1053, &end # # 91 THR MG2 92 GLN HN 5.00 (# 145:10 Unique 3.75, 4.61 A) &rst ixpk= 145, nxpk= 10, iat= -1,1462, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1454,1455,1456, &end # # 90 ILE QG2 92 GLN HN 5.00 (# 146:10 Unique 3.31, 4.46 A) &rst ixpk= 146, nxpk= 10, iat= -1,1462, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1435,1436,1437, &end # # 33 LEU HB+ 65 VAL HN 5.00 (# 147:10 Unique 3.46, 4.61 A) &rst ixpk= 147, nxpk= 10, iat= -1,1057, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 529, 530, &end # # 33 LEU HB- 65 VAL HN 5.00 (# 148:10 Unique 3.46, 4.61 A) &rst ixpk= 148, nxpk= 10, iat= -1,1057, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 529, 530, &end # # 44 CYS HN 43 LEU HN 3.00 (# 149:10 Unique 2.71, 2.79 A) &rst ixpk= 149, nxpk= 10, iat= 712, 693, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:151 43 LEU HN 4.00 (# 151:10 Single Ambig) &rst ixpk= 151, nxpk= 10, iat= -1, 693, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 678,2063, &end # # 43 LEU HA 43 LEU HN 3.00 (# 152:10 Unique 2.70, 2.73 A) &rst ixpk= 152, nxpk= 10, iat= 695, 693, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:153 43 LEU HN 3.00 (# 153:10 Single Ambig) &rst ixpk= 153, nxpk= 10, iat= -1, 693, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 697, 698,1770,1771,1770,1771, &end # # 43 LEU HB+ 43 LEU HN 3.00 (# 154:10 Unique 2.35, 3.03 A) &rst ixpk= 154, nxpk= 10, iat= -1, 693, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 697, 698, &end # # 43 LEU MDY 43 LEU HN 4.00 (# 155:10 Unique 1.89, 3.90 A) &rst ixpk= 155, nxpk= 10, iat= -1, 693, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 702, 703, 704, 706, 707, 708, &end # # 43 LEU MDX 43 LEU HN 4.00 (# 156:10 Unique 1.89, 3.90 A) &rst ixpk= 156, nxpk= 10, iat= -1, 693, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 702, 703, 704, 706, 707, 708, &end # # 115 TYR HA 126 PHE HN 5.00 (# 158:10 Unique 4.71, 4.82 A) &rst ixpk= 158, nxpk= 10, iat=1813,2000, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 127 GLN HN 126 PHE HN 5.00 (# 159:10 Unique 3.89, 4.11 A) &rst ixpk= 159, nxpk= 10, iat=2020,2000, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 125 HIS HN 126 PHE HN 5.00 (# 160:10 Unique 4.29, 4.34 A) &rst ixpk= 160, nxpk= 10, iat=1983,2000, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 126 PHE HA 126 PHE HN 3.00 (# 162:10 Unique 2.87, 2.89 A) &rst ixpk= 162, nxpk= 10, iat=2002,2000, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 125 HIS HA 126 PHE HN 3.00 (# 163:10 Unique 2.39, 2.47 A) &rst ixpk= 163, nxpk= 10, iat=1985,2000, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 125 HIS HB- 126 PHE HN 4.00 (# 165:10 Unique 2.59, 3.68 A) &rst ixpk= 165, nxpk= 10, iat= -1,2000, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1987,1988, &end # # 126 PHE HB- 126 PHE HN 4.00 (# 166:10 Unique 2.49, 3.14 A) &rst ixpk= 166, nxpk= 10, iat= -1,2000, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=2004,2005, &end # # 126 PHE HB+ 126 PHE HN 3.00 (# 167:10 Unique 2.49, 3.14 A) &rst ixpk= 167, nxpk= 10, iat= -1,2000, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=2004,2005, &end # # 125 HIS HB+ 126 PHE HN 4.00 (# 168:10 Unique 2.59, 3.68 A) &rst ixpk= 168, nxpk= 10, iat= -1,2000, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1987,1988, &end # # 3 LEU MDY 126 PHE HN 5.00 (# 169:10 Unique 3.13, 5.68 A) &rst ixpk= 169, nxpk= 10, iat= -1,2000, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 52, 53, 54, 56, 57, 58, &end # # 123 LEU MDY 126 PHE HN 5.00 (# 170:10 Unique 3.67, 6.15 A) &rst ixpk= 170, nxpk= 10, iat= -1,2000, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1949,1950,1951,1953,1954,1955, &end # # 33 LEU HN 65 VAL HN 5.00 (# 171:10 Unique 3.06, 3.81 A) &rst ixpk= 171, nxpk= 10, iat= 525,1057, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 35 HIS HD2 65 VAL HN 4.00 (# 172:10 Unique 3.26, 3.90 A) &rst ixpk= 172, nxpk= 10, iat= 576,1057, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 34 ILE HA 65 VAL HN 4.00 (# 173:10 Unique 3.05, 3.28 A) &rst ixpk= 173, nxpk= 10, iat= 546,1057, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 65 VAL HA 65 VAL HN 4.00 (# 174:10 Unique 2.83, 2.88 A) &rst ixpk= 174, nxpk= 10, iat=1059,1057, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 64 VAL HB 65 VAL HN 5.00 (# 175:10 Unique 3.44, 3.75 A) &rst ixpk= 175, nxpk= 10, iat=1045,1057, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 64 VAL HN 65 VAL HN 5.00 (# 176:10 Unique 4.16, 4.47 A) &rst ixpk= 176, nxpk= 10, iat=1041,1057, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 64 VAL HA 65 VAL HN 3.00 (# 177:10 Unique 2.20, 2.30 A) &rst ixpk= 177, nxpk= 10, iat=1043,1057, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:178 65 VAL HN 4.00 (# 178:10 Single Ambig) &rst ixpk= 178, nxpk= 10, iat= -1,1057, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1061, 554, 555, &end # # 33 LEU HG 65 VAL HN 5.00 (# 179:10 Unique 3.11, 4.26 A) &rst ixpk= 179, nxpk= 10, iat= 532,1057, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:180 65 VAL HN 3.00 (# 180:10 Single Ambig) &rst ixpk= 180, nxpk= 10, iat= -1,1057, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1=1047,1048,1049,1051,1052,1053, 534, 535, 536, 538, 539, 540, &end # # 64 VAL MGX 65 VAL HN 4.00 (# 181:10 Unique 2.24, 4.30 A) &rst ixpk= 181, nxpk= 10, iat= -1,1057, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1047,1048,1049,1051,1052,1053, &end # # 0 AMB 10-2:182 65 VAL HN 3.00 (# 182:10 Single Ambig) &rst ixpk= 182, nxpk= 10, iat= -1,1057, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1=1063,1064,1065,1067,1068,1069, 534, 535, 536, 538, 539, 540, &end # # 0 AMB 10-2:183 65 VAL HN 5.00 (# 183:10 Single Ambig) &rst ixpk= 183, nxpk= 10, iat= -1,1057, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 424, 425, 426, 428, 429, 430,1017,1018,1019,1021, 1022,1023, &end # # 34 ILE QG2 65 VAL HN 5.00 (# 184:10 Unique 5.11, 5.94 A) &rst ixpk= 184, nxpk= 10, iat= -1,1057, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 550, 551, 552, &end # # 100 HIS HD2 102 LEU HN 5.00 (# 185:10 Unique 3.55, 5.74 A) &rst ixpk= 185, nxpk= 10, iat=1596,1610, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 101 ALA HA 102 LEU HN 4.00 (# 187:10 Unique 3.49, 3.57 A) &rst ixpk= 187, nxpk= 10, iat=1602,1610, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 102 LEU HG 102 LEU HN 5.00 (# 188:10 Unique 2.26, 3.33 A) &rst ixpk= 188, nxpk= 10, iat=1617,1610, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 102 LEU MDX 102 LEU HN 5.00 (# 189:10 Unique 1.94, 3.79 A) &rst ixpk= 189, nxpk= 10, iat= -1,1610, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1619,1620,1621,1623,1624,1625, &end # # 103 THR HN 102 LEU HN 3.00 (# 190:10 Unique 2.52, 2.63 A) &rst ixpk= 190, nxpk= 10, iat=1629,1610, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 101 ALA HN 102 LEU HN 4.00 (# 191:10 Unique 2.62, 2.84 A) &rst ixpk= 191, nxpk= 10, iat=1600,1610, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:192 102 LEU HN 4.00 (# 192:10 Single Ambig) &rst ixpk= 192, nxpk= 10, iat= -1,1610, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1612,1585, &end # # 101 ALA MB 102 LEU HN 3.00 (# 193:10 Unique 1.99, 3.51 A) &rst ixpk= 193, nxpk= 10, iat= -1,1610, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1=1604,1605,1606, &end # # 102 LEU HB- 102 LEU HN 3.00 (# 194:10 Unique 1.99, 2.91 A) &rst ixpk= 194, nxpk= 10, iat= -1,1610, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1614,1615, &end # # 102 LEU HB+ 102 LEU HN 4.00 (# 195:10 Unique 1.99, 2.91 A) &rst ixpk= 195, nxpk= 10, iat= -1,1610, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1614,1615, &end # # 102 LEU MDY 102 LEU HN 5.00 (# 196:10 Unique 1.94, 3.79 A) &rst ixpk= 196, nxpk= 10, iat= -1,1610, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1619,1620,1621,1623,1624,1625, &end # # 118 ASP HN 124 ARG HN 5.00 (# 197:10 Unique 3.74, 4.01 A) &rst ixpk= 197, nxpk= 10, iat=1868,1959, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 125 HIS HN 124 ARG HN 3.00 (# 198:10 Unique 1.86, 2.03 A) &rst ixpk= 198, nxpk= 10, iat=1983,1959, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 124 ARG HG+ 124 ARG HN 5.00 (# 199:10 Unique 2.63, 3.83 A) &rst ixpk= 199, nxpk= 10, iat= -1,1959, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1966,1967, &end # # 124 ARG HG- 124 ARG HN 5.00 (# 200:10 Unique 2.63, 3.83 A) &rst ixpk= 200, nxpk= 10, iat= -1,1959, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1966,1967, &end # # 0 AMB 10-2:201 124 ARG HN 5.00 (# 201:10 Single Ambig) &rst ixpk= 201, nxpk= 10, iat= -1,1959, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1944,1945, 47, 48, &end # # 0 AMB 10-2:202 124 ARG HN 4.00 (# 202:10 Single Ambig) &rst ixpk= 202, nxpk= 10, iat= -1,1959, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1949,1950,1951,1953,1954,1955,1838,1839,1840,1842, 1843,1844, &end # # 123 LEU MDY 124 ARG HN 3.00 (# 203:10 Unique 1.91, 4.26 A) &rst ixpk= 203, nxpk= 10, iat= -1,1959, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=1949,1950,1951,1953,1954,1955, &end # # 117 PHE HA 124 ARG HN 4.00 (# 204:10 Unique 2.54, 2.75 A) &rst ixpk= 204, nxpk= 10, iat=1850,1959, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:205 124 ARG HN 4.00 (# 205:10 Single Ambig) &rst ixpk= 205, nxpk= 10, iat= -1,1959, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1961,1985, &end # # 123 LEU HA 124 ARG HN 3.00 (# 206:10 Unique 2.18, 2.21 A) &rst ixpk= 206, nxpk= 10, iat=1942,1959, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 124 ARG HB+ 124 ARG HN 4.00 (# 207:10 Unique 2.16, 2.99 A) &rst ixpk= 207, nxpk= 10, iat= -1,1959, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1963,1964, &end # # 124 ARG HB- 124 ARG HN 4.00 (# 208:10 Unique 2.16, 2.99 A) &rst ixpk= 208, nxpk= 10, iat= -1,1959, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1963,1964, &end # # 123 LEU HG 124 ARG HN 5.00 (# 209:10 Unique 2.36, 3.58 A) &rst ixpk= 209, nxpk= 10, iat=1947,1959, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 41 CYS HA 41 CYS HN 3.00 (# 212:10 Unique 2.91, 2.92 A) &rst ixpk= 212, nxpk= 10, iat= 667, 665, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 40 SER HA 41 CYS HN 4.00 (# 213:10 Unique 2.87, 3.01 A) &rst ixpk= 213, nxpk= 10, iat= 656, 665, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:214 41 CYS HN 5.00 (# 214:10 Single Ambig) &rst ixpk= 214, nxpk= 10, iat= -1, 665, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 626, 714, &end # # 39 ILE HA 41 CYS HN 4.00 (# 215:10 Unique 3.38, 3.54 A) &rst ixpk= 215, nxpk= 10, iat= 637, 665, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 44 CYS HB- 41 CYS HN 5.00 (# 216:10 Unique 2.86, 3.73 A) &rst ixpk= 216, nxpk= 10, iat= -1, 665, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 716, 717, &end # # 38 SER HB- 41 CYS HN 4.00 (# 217:10 Unique 2.99, 4.30 A) &rst ixpk= 217, nxpk= 10, iat= -1, 665, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 628, 629, &end # # 38 SER HB+ 41 CYS HN 4.00 (# 218:10 Unique 2.99, 4.30 A) &rst ixpk= 218, nxpk= 10, iat= -1, 665, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 628, 629, &end # # 41 CYS HB+ 41 CYS HN 3.00 (# 219:10 Unique 2.23, 3.01 A) &rst ixpk= 219, nxpk= 10, iat= -1, 665, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 669, 670, &end # # 44 CYS HB+ 41 CYS HN 5.00 (# 220:10 Unique 2.86, 3.73 A) &rst ixpk= 220, nxpk= 10, iat= -1, 665, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 716, 717, &end # # 41 CYS HB- 41 CYS HN 3.00 (# 221:10 Unique 2.23, 3.01 A) &rst ixpk= 221, nxpk= 10, iat= -1, 665, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 669, 670, &end # # 111 VAL MGY 41 CYS HN 5.00 (# 222:10 Unique 5.66, 7.52 A) &rst ixpk= 222, nxpk= 10, iat= -1, 665, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1756,1757,1758,1760,1761,1762, &end # # 110 TYR HN 109 GLU HN 4.00 (# 223:10 Unique 1.77, 1.89 A) &rst ixpk= 223, nxpk= 10, iat=1729,1714, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 108 ASN HA 109 GLU HN 3.00 (# 226:10 Unique 2.26, 2.33 A) &rst ixpk= 226, nxpk= 10, iat=1702,1714, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 109 GLU HA 109 GLU HN 4.00 (# 227:10 Unique 2.74, 2.80 A) &rst ixpk= 227, nxpk= 10, iat=1716,1714, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:228 109 GLU HN 5.00 (# 228:10 Single Ambig) &rst ixpk= 228, nxpk= 10, iat= -1,1714, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1=1721,1722,1784,1785,1786, &end # # 109 GLU HB- 109 GLU HN 3.00 (# 229:10 Unique 2.68, 3.30 A) &rst ixpk= 229, nxpk= 10, iat= -1,1714, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1718,1719, &end # # 109 GLU HG- 109 GLU HN 5.00 (# 230:10 Unique 4.01, 4.64 A) &rst ixpk= 230, nxpk= 10, iat= -1,1714, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1721,1722, &end # # 106 PHE HN 105 ALA HN 3.00 (# 231:10 Unique 2.07, 2.19 A) &rst ixpk= 231, nxpk= 10, iat=1665,1655, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 105 ALA HA 105 ALA HN 3.00 (# 233:10 Unique 2.89, 2.92 A) &rst ixpk= 233, nxpk= 10, iat=1657,1655, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 104 ASP HB- 105 ALA HN 3.00 (# 234:10 Unique 2.66, 3.48 A) &rst ixpk= 234, nxpk= 10, iat= -1,1655, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1647,1648, &end # # 104 ASP HN 105 ALA HN 3.00 (# 236:10 Unique 2.04, 2.15 A) &rst ixpk= 236, nxpk= 10, iat=1643,1655, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 104 ASP HA 105 ALA HN 4.00 (# 238:10 Unique 3.43, 3.51 A) &rst ixpk= 238, nxpk= 10, iat=1645,1655, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 102 LEU HA 105 ALA HN 4.00 (# 239:10 Unique 2.73, 2.98 A) &rst ixpk= 239, nxpk= 10, iat=1612,1655, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 106 PHE HA 105 ALA HN 5.00 (# 240:10 Unique 4.71, 4.79 A) &rst ixpk= 240, nxpk= 10, iat=1667,1655, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:241 105 ALA HN 5.00 (# 241:10 Single Ambig) &rst ixpk= 241, nxpk= 10, iat= -1,1655, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1631,1687, &end # # 0 AMB 10-2:242 105 ALA HN 5.00 (# 242:10 Single Ambig) &rst ixpk= 242, nxpk= 10, iat= -1,1655, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1669,1670, 11, 12, &end # # 105 ALA MB 105 ALA HN 3.00 (# 244:10 Unique 2.12, 2.95 A) &rst ixpk= 244, nxpk= 10, iat= -1,1655, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1=1659,1660,1661, &end # # 0 AMB 10-2:245 105 ALA HN 5.00 (# 245:10 Single Ambig) &rst ixpk= 245, nxpk= 10, iat= -1,1655, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1=1614,1615,1635,1636,1637, &end # # 102 LEU MDX 105 ALA HN 5.00 (# 246:10 Unique 4.51, 6.59 A) &rst ixpk= 246, nxpk= 10, iat= -1,1655, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1619,1620,1621,1623,1624,1625, &end # # 43 LEU HN 44 CYS HN 3.00 (# 248:10 Unique 2.71, 2.79 A) &rst ixpk= 248, nxpk= 10, iat= 693, 712, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:249 44 CYS HN 5.00 (# 249:10 Single Ambig) &rst ixpk= 249, nxpk= 10, iat= -1, 712, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 760, 624, 770, &end # # 45 LYS HN 44 CYS HN 4.00 (# 250:10 Unique 2.46, 2.58 A) &rst ixpk= 250, nxpk= 10, iat= 723, 712, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 42 HIS HA 44 CYS HN 5.00 (# 252:10 Unique 3.61, 3.87 A) &rst ixpk= 252, nxpk= 10, iat= 678, 712, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 44 CYS HA 44 CYS HN 4.00 (# 253:10 Unique 2.71, 2.79 A) &rst ixpk= 253, nxpk= 10, iat= 714, 712, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 44 CYS HB+ 44 CYS HN 4.00 (# 254:10 Unique 2.13, 2.69 A) &rst ixpk= 254, nxpk= 10, iat= -1, 712, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 716, 717, &end # # 41 CYS HB- 44 CYS HN 5.00 (# 255:10 Unique 2.20, 3.01 A) &rst ixpk= 255, nxpk= 10, iat= -1, 712, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 669, 670, &end # # 0 AMB 10-2:256 44 CYS HN 3.00 (# 256:10 Single Ambig) &rst ixpk= 256, nxpk= 10, iat= -1, 712, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=1770,1771,1770,1771, 697, 698, &end # # 43 LEU HB+ 44 CYS HN 4.00 (# 257:10 Unique 2.59, 3.56 A) &rst ixpk= 257, nxpk= 10, iat= -1, 712, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 697, 698, &end # # 43 LEU MDY 44 CYS HN 5.00 (# 258:10 Unique 4.36, 5.77 A) &rst ixpk= 258, nxpk= 10, iat= -1, 712, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 702, 703, 704, 706, 707, 708, &end # # 43 LEU HA 44 CYS HN 4.00 (# 259:10 Unique 3.44, 3.52 A) &rst ixpk= 259, nxpk= 10, iat= 695, 712, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 44 CYS HB- 44 CYS HN 4.00 (# 260:10 Unique 2.13, 2.69 A) &rst ixpk= 260, nxpk= 10, iat= -1, 712, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 716, 717, &end # # 0 AMB 10-2:261 44 CYS HN 5.00 (# 261:10 Single Ambig) &rst ixpk= 261, nxpk= 10, iat= -1, 712, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 702, 703, 704, 706, 707, 708,1756,1757,1758,1760, 1761,1762, &end # # 94 ILE QG2 68 HIS HN 4.00 (# 262:10 Unique 3.05, 4.07 A) &rst ixpk= 262, nxpk= 10, iat= -1,1099, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1499,1500,1501, &end # # 96 VAL MGY 68 HIS HN 5.00 (# 263:10 Unique 2.63, 5.01 A) &rst ixpk= 263, nxpk= 10, iat= -1,1099, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1538,1539,1540,1542,1543,1544, &end # # 67 VAL MGX 68 HIS HN 4.00 (# 264:10 Unique 2.48, 4.64 A) &rst ixpk= 264, nxpk= 10, iat= -1,1099, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1089,1090,1091,1093,1094,1095, &end # # 67 VAL HA 68 HIS HN 3.00 (# 266:10 Unique 2.18, 2.20 A) &rst ixpk= 266, nxpk= 10, iat=1085,1099, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 96 VAL HA 68 HIS HN 4.00 (# 267:10 Unique 2.31, 2.94 A) &rst ixpk= 267, nxpk= 10, iat=1534,1099, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 68 HIS HA 68 HIS HN 5.00 (# 268:10 Unique 2.82, 2.86 A) &rst ixpk= 268, nxpk= 10, iat=1101,1099, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 68 HIS HB- 68 HIS HN 4.00 (# 269:10 Unique 2.04, 2.65 A) &rst ixpk= 269, nxpk= 10, iat= -1,1099, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1103,1104, &end # # 0 AMB 10-2:270 68 HIS HN 4.00 (# 270:10 Single Ambig) &rst ixpk= 270, nxpk= 10, iat= -1,1099, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1103,1104,1536, &end # # 67 VAL MGY 68 HIS HN 4.00 (# 271:10 Unique 2.48, 4.64 A) &rst ixpk= 271, nxpk= 10, iat= -1,1099, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1089,1090,1091,1093,1094,1095, &end # # 41 CYS HB+ 44 CYS HN 5.00 (# 274:10 Unique 2.20, 3.01 A) &rst ixpk= 274, nxpk= 10, iat= -1, 712, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 669, 670, &end # # 0 AMB 10-2:276 44 CYS HN 5.00 (# 276:10 Single Ambig) &rst ixpk= 276, nxpk= 10, iat= -1, 712, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1= 730, 731, 764, 765, 766, &end # # 35 HIS HD2 35 HIS HN 3.00 (# 277:10 Unique 1.86, 2.33 A) &rst ixpk= 277, nxpk= 10, iat= 576, 563, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 35 HIS HA 35 HIS HN 4.00 (# 278:10 Unique 2.93, 2.93 A) &rst ixpk= 278, nxpk= 10, iat= 565, 563, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 34 ILE HA 35 HIS HN 3.00 (# 279:10 Unique 2.18, 2.18 A) &rst ixpk= 279, nxpk= 10, iat= 546, 563, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 35 HIS HB- 35 HIS HN 5.00 (# 280:10 Unique 2.72, 3.44 A) &rst ixpk= 280, nxpk= 10, iat= -1, 563, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 567, 568, &end # # 35 HIS HB+ 35 HIS HN 5.00 (# 281:10 Unique 2.72, 3.44 A) &rst ixpk= 281, nxpk= 10, iat= -1, 563, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 567, 568, &end # # 0 AMB 10-2:282 35 HIS HN 4.00 (# 282:10 Single Ambig) &rst ixpk= 282, nxpk= 10, iat= -1, 563, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16, igr1= 534, 535, 536, 538, 539, 540, 554, 555, &end # # 34 ILE QG2 35 HIS HN 3.00 (# 283:10 Unique 2.69, 3.92 A) &rst ixpk= 283, nxpk= 10, iat= -1, 563, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1= 550, 551, 552, &end # # 66 ALA HA 35 HIS HN 3.00 (# 285:10 Unique 2.43, 2.73 A) &rst ixpk= 285, nxpk= 10, iat=1075, 563, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:286 0 AMB 10-1:286 5.00 (# 286:10 Double Ambig) &rst ixpk= 286, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 532,1516,1517, igr2= 563,1099, &end # # 0 AMB 10-2:287 35 HIS HN 5.00 (# 287:10 Single Ambig) &rst ixpk= 287, nxpk= 10, iat= -1, 563, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 534, 535, 536, 538, 539, 540,1063,1064,1065,1067, 1068,1069,1063,1064,1065,1067,1068,1069, &end # # 10 LEU MDX 10 LEU HN 5.00 (# 288:10 Unique 1.93, 4.02 A) &rst ixpk= 288, nxpk= 10, iat= -1, 163, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 172, 173, 174, 176, 177, 178, &end # # 10 LEU HA 10 LEU HN 4.00 (# 289:10 Unique 2.21, 2.82 A) &rst ixpk= 289, nxpk= 10, iat= 165, 163, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 9 GLU HA 10 LEU HN 3.00 (# 290:10 Unique 2.20, 2.50 A) &rst ixpk= 290, nxpk= 10, iat= 150, 163, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 9 GLU HG- 10 LEU HN 5.00 (# 291:10 Unique 4.01, 4.80 A) &rst ixpk= 291, nxpk= 10, iat= -1, 163, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 155, 156, &end # # 10 LEU HB+ 10 LEU HN 4.00 (# 292:10 Unique 2.16, 3.13 A) &rst ixpk= 292, nxpk= 10, iat= -1, 163, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 167, 168, &end # # 9 GLU HB- 10 LEU HN 4.00 (# 293:10 Unique 2.16, 4.20 A) &rst ixpk= 293, nxpk= 10, iat= -1, 163, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 152, 153, &end # # 9 GLU HB+ 10 LEU HN 4.00 (# 294:10 Unique 2.16, 4.20 A) &rst ixpk= 294, nxpk= 10, iat= -1, 163, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 152, 153, &end # # 10 LEU HG 10 LEU HN 4.00 (# 295:10 Unique 1.96, 3.64 A) &rst ixpk= 295, nxpk= 10, iat= 170, 163, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:296 10 LEU HN 4.00 (# 296:10 Single Ambig) &rst ixpk= 296, nxpk= 10, iat= -1, 163, r1= 1.30, r2= 1.80, r3= 5.23, r4= 5.73, igr1= 167, 168,1604,1605,1606, &end # # 0 AMB 10-2:298 10 LEU HN 5.00 (# 298:10 Single Ambig) &rst ixpk= 298, nxpk= 10, iat= -1, 163, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1= 188, 189, 190, 138, 139, &end # # 10 LEU MDY 10 LEU HN 5.00 (# 299:10 Unique 1.93, 4.02 A) &rst ixpk= 299, nxpk= 10, iat= -1, 163, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 172, 173, 174, 176, 177, 178, &end # # 0 AMB 10-2:300 35 HIS HN 5.00 (# 300:10 Single Ambig) &rst ixpk= 300, nxpk= 10, iat= -1, 563, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 554, 555,1061, &end # # 38 SER HA 39 ILE HN 3.00 (# 302:10 Unique 2.22, 2.35 A) &rst ixpk= 302, nxpk= 10, iat= 626, 635, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 39 ILE HB 39 ILE HN 4.00 (# 303:10 Unique 3.50, 3.56 A) &rst ixpk= 303, nxpk= 10, iat= 639, 635, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 39 ILE HG1+ 39 ILE HN 4.00 (# 304:10 Unique 2.13, 2.72 A) &rst ixpk= 304, nxpk= 10, iat= -1, 635, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 645, 646, &end # # 39 ILE QG2 39 ILE HN 4.00 (# 305:10 Unique 1.92, 2.98 A) &rst ixpk= 305, nxpk= 10, iat= -1, 635, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 641, 642, 643, &end # # 0 AMB 10-2:306 39 ILE HN 5.00 (# 306:10 Single Ambig) &rst ixpk= 306, nxpk= 10, iat= -1, 635, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 648, 649, 650,1756,1757,1758,1760,1761,1762, &end # # 39 ILE HA 39 ILE HN 4.00 (# 308:10 Unique 2.75, 2.83 A) &rst ixpk= 308, nxpk= 10, iat= 637, 635, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 39 ILE HG1- 39 ILE HN 4.00 (# 309:10 Unique 2.13, 2.72 A) &rst ixpk= 309, nxpk= 10, iat= -1, 635, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 645, 646, &end # # 4 ARG HN 123 LEU HN 4.00 (# 310:10 Unique 3.44, 4.01 A) &rst ixpk= 310, nxpk= 10, iat= 62,1940, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 122 GLN HN 123 LEU HN 5.00 (# 311:10 Unique 4.20, 4.40 A) &rst ixpk= 311, nxpk= 10, iat=1923,1940, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 6 PRO HA 123 LEU HN 4.00 (# 314:10 Unique 2.54, 2.86 A) &rst ixpk= 314, nxpk= 10, iat= 113,1940, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 122 GLN HA 123 LEU HN 3.00 (# 315:10 Unique 2.20, 2.22 A) &rst ixpk= 315, nxpk= 10, iat=1925,1940, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:316 123 LEU HN 3.00 (# 316:10 Single Ambig) &rst ixpk= 316, nxpk= 10, iat= -1,1940, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1942, 64, &end # # 0 AMB 10-2:317 123 LEU HN 5.00 (# 317:10 Single Ambig) &rst ixpk= 317, nxpk= 10, iat= -1,1940, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1927,1928,1930,1931, 90, 91, &end # # 123 LEU HB- 123 LEU HN 3.00 (# 318:10 Unique 2.13, 2.45 A) &rst ixpk= 318, nxpk= 10, iat= -1,1940, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1944,1945, &end # # 0 AMB 10-2:319 123 LEU HN 4.00 (# 319:10 Single Ambig) &rst ixpk= 319, nxpk= 10, iat= -1,1940, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1927,1928,1966,1967, 69, 70, &end # # 123 LEU HB+ 123 LEU HN 3.00 (# 320:10 Unique 2.13, 2.45 A) &rst ixpk= 320, nxpk= 10, iat= -1,1940, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1944,1945, &end # # 0 AMB 10-2:321 123 LEU HN 5.00 (# 321:10 Single Ambig) &rst ixpk= 321, nxpk= 10, iat= -1,1940, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1947, 124, 125, &end # # 123 LEU MDY 123 LEU HN 4.00 (# 322:10 Unique 3.82, 4.99 A) &rst ixpk= 322, nxpk= 10, iat= -1,1940, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1949,1950,1951,1953,1954,1955, &end # # 0 AMB 10-2:323 123 LEU HN 5.00 (# 323:10 Single Ambig) &rst ixpk= 323, nxpk= 10, iat= -1,1940, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 117,1868, &end # # 5 GLN HN 123 LEU HN 4.00 (# 324:10 Unique 2.75, 3.01 A) &rst ixpk= 324, nxpk= 10, iat= 86,1940, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 122 GLN HG- 123 LEU HN 5.00 (# 326:10 Unique 3.30, 4.48 A) &rst ixpk= 326, nxpk= 10, iat= -1,1940, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1930,1931, &end # # 6 PRO HB+ 123 LEU HN 5.00 (# 327:10 Unique 2.30, 4.18 A) &rst ixpk= 327, nxpk= 10, iat= -1,1940, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 110, 111, &end # # 123 LEU MDX 123 LEU HN 4.00 (# 328:10 Unique 3.82, 4.99 A) &rst ixpk= 328, nxpk= 10, iat= -1,1940, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1949,1950,1951,1953,1954,1955, &end # # 113 ALA HN 36 PHE HN 4.00 (# 330:10 Unique 2.51, 2.81 A) &rst ixpk= 330, nxpk= 10, iat=1780, 580, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 36 PHE HA 36 PHE HN 4.00 (# 331:10 Unique 2.89, 2.92 A) &rst ixpk= 331, nxpk= 10, iat= 582, 580, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 35 HIS HB+ 36 PHE HN 4.00 (# 332:10 Unique 3.14, 3.65 A) &rst ixpk= 332, nxpk= 10, iat= -1, 580, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 567, 568, &end # # 37 TRP HD1 36 PHE HN 4.00 (# 333:10 Unique 3.70, 4.38 A) &rst ixpk= 333, nxpk= 10, iat= 608, 580, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 35 HIS HA 36 PHE HN 3.00 (# 334:10 Unique 2.19, 2.24 A) &rst ixpk= 334, nxpk= 10, iat= 565, 580, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 35 HIS HB- 36 PHE HN 4.00 (# 335:10 Unique 3.14, 3.65 A) &rst ixpk= 335, nxpk= 10, iat= -1, 580, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 567, 568, &end # # 36 PHE HB+ 36 PHE HN 4.00 (# 336:10 Unique 2.08, 2.90 A) &rst ixpk= 336, nxpk= 10, iat= -1, 580, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 584, 585, &end # # 36 PHE HB- 36 PHE HN 4.00 (# 337:10 Unique 2.08, 2.90 A) &rst ixpk= 337, nxpk= 10, iat= -1, 580, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 584, 585, &end # # 113 ALA MB 36 PHE HN 5.00 (# 338:10 Unique 2.49, 3.85 A) &rst ixpk= 338, nxpk= 10, iat= -1, 580, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1784,1785,1786, &end # # 0 AMB 10-2:341 85 ALA HN 5.00 (# 341:10 Single Ambig) &rst ixpk= 341, nxpk= 10, iat= -1,1365, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1389,1390,1340,1341, &end # # 84 THR HN 85 ALA HN 3.00 (# 343:10 Unique 2.62, 2.86 A) &rst ixpk= 343, nxpk= 10, iat=1351,1365, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 82 LYS HN 85 ALA HN 5.00 (# 344:10 Unique 4.37, 4.55 A) &rst ixpk= 344, nxpk= 10, iat=1314,1365, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 83 GLU HN 85 ALA HN 5.00 (# 345:10 Unique 3.84, 4.19 A) &rst ixpk= 345, nxpk= 10, iat=1336,1365, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 87 GLU HN 85 ALA HN 5.00 (# 346:10 Unique 3.57, 3.80 A) &rst ixpk= 346, nxpk= 10, iat=1385,1365, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 88 HIS HD2 85 ALA HN 5.00 (# 347:10 Unique 4.19, 4.58 A) &rst ixpk= 347, nxpk= 10, iat=1413,1365, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 84 THR HB 85 ALA HN 3.00 (# 349:10 Unique 2.29, 2.83 A) &rst ixpk= 349, nxpk= 10, iat=1355,1365, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:350 85 ALA HN 4.00 (# 350:10 Single Ambig) &rst ixpk= 350, nxpk= 10, iat= -1,1365, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1353,1377, &end # # 83 GLU HA 85 ALA HN 5.00 (# 351:10 Unique 4.07, 4.43 A) &rst ixpk= 351, nxpk= 10, iat=1338,1365, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:352 85 ALA HN 3.00 (# 352:10 Single Ambig) &rst ixpk= 352, nxpk= 10, iat= -1,1365, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1367,1316, &end # # 81 ILE HA 85 ALA HN 5.00 (# 353:10 Unique 2.90, 3.32 A) &rst ixpk= 353, nxpk= 10, iat=1297,1365, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:354 85 ALA HN 5.00 (# 354:10 Single Ambig) &rst ixpk= 354, nxpk= 10, iat= -1,1365, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1433,1324,1325, &end # # 85 ALA MB 85 ALA HN 3.00 (# 355:10 Unique 2.04, 2.84 A) &rst ixpk= 355, nxpk= 10, iat= -1,1365, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1=1369,1370,1371, &end # # 0 AMB 10-2:356 85 ALA HN 3.00 (# 356:10 Single Ambig) &rst ixpk= 356, nxpk= 10, iat= -1,1365, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=1357,1358,1359,1379,1380,1381, &end # # 39 ILE QG2 85 ALA HN 5.00 (# 357:10 Unique 4.51, 5.75 A) &rst ixpk= 357, nxpk= 10, iat= -1,1365, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 641, 642, 643, &end # # 0 AMB 10-2:358 85 ALA HN 5.00 (# 358:10 Single Ambig) &rst ixpk= 358, nxpk= 10, iat= -1,1365, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 283, 284, 285, 287, 288, 289,1506,1507,1508, &end # # 81 ILE QG2 85 ALA HN 4.00 (# 359:10 Unique 3.37, 4.64 A) &rst ixpk= 359, nxpk= 10, iat= -1,1365, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1301,1302,1303, &end # # 90 ILE QD1 85 ALA HN 5.00 (# 360:10 Unique 4.04, 5.24 A) &rst ixpk= 360, nxpk= 10, iat= -1,1365, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1442,1443,1444, &end # # 62 LEU HB+ 63 ASN HN 5.00 (# 362:10 Unique 2.77, 3.65 A) &rst ixpk= 362, nxpk= 10, iat= -1,1027, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1012,1013, &end # # 33 LEU HN 63 ASN HN 5.00 (# 363:10 Unique 4.21, 4.45 A) &rst ixpk= 363, nxpk= 10, iat= 525,1027, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 64 VAL HN 63 ASN HN 5.00 (# 364:10 Unique 4.36, 4.49 A) &rst ixpk= 364, nxpk= 10, iat=1041,1027, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 63 ASN HA 63 ASN HN 4.00 (# 365:10 Unique 2.81, 2.86 A) &rst ixpk= 365, nxpk= 10, iat=1029,1027, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:366 63 ASN HN 4.00 (# 366:10 Single Ambig) &rst ixpk= 366, nxpk= 10, iat= -1,1027, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1012,1013, 479, 480, &end # # 0 AMB 10-2:367 63 ASN HN 5.00 (# 367:10 Single Ambig) &rst ixpk= 367, nxpk= 10, iat= -1,1027, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 485, 486, 529, 530, 482, 483, &end # # 0 AMB 10-2:368 63 ASN HN 5.00 (# 368:10 Single Ambig) &rst ixpk= 368, nxpk= 10, iat= -1,1027, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1=2294,2295,2296,2298,2299,2300, 440, 441, 442, &end # # 62 LEU MDX 63 ASN HN 3.00 (# 369:10 Unique 2.05, 4.49 A) &rst ixpk= 369, nxpk= 10, iat= -1,1027, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=1017,1018,1019,1021,1022,1023, &end # # 62 LEU MDY 63 ASN HN 4.00 (# 370:10 Unique 2.05, 4.49 A) &rst ixpk= 370, nxpk= 10, iat= -1,1027, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1017,1018,1019,1021,1022,1023, &end # # 63 ASN HD2- 63 ASN HN 5.00 (# 372:10 Unique 1.94, 3.01 A) &rst ixpk= 372, nxpk= 10, iat= -1,1027, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1036,1037, &end # # 32 THR HA 63 ASN HN 3.00 (# 373:10 Unique 2.74, 2.92 A) &rst ixpk= 373, nxpk= 10, iat= 513,1027, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 62 LEU HA 63 ASN HN 3.00 (# 374:10 Unique 2.19, 2.37 A) &rst ixpk= 374, nxpk= 10, iat=1010,1027, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 63 ASN HB- 63 ASN HN 3.00 (# 375:10 Unique 2.31, 3.05 A) &rst ixpk= 375, nxpk= 10, iat= -1,1027, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1031,1032, &end # # 63 ASN HB+ 63 ASN HN 4.00 (# 376:10 Unique 2.31, 3.05 A) &rst ixpk= 376, nxpk= 10, iat= -1,1027, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1031,1032, &end # # 32 THR MG2 63 ASN HN 5.00 (# 377:10 Unique 5.05, 6.00 A) &rst ixpk= 377, nxpk= 10, iat= -1,1027, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 517, 518, 519, &end # # 0 AMB 10-2:380 64 VAL HN 4.00 (# 380:10 Single Ambig) &rst ixpk= 380, nxpk= 10, iat= -1,1041, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1057,1027, &end # # 64 VAL HA 64 VAL HN 4.00 (# 381:10 Unique 2.89, 2.93 A) &rst ixpk= 381, nxpk= 10, iat=1043,1041, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 63 ASN HA 64 VAL HN 3.00 (# 382:10 Unique 2.25, 2.28 A) &rst ixpk= 382, nxpk= 10, iat=1029,1041, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 63 ASN HB+ 64 VAL HN 4.00 (# 383:10 Unique 3.04, 3.82 A) &rst ixpk= 383, nxpk= 10, iat= -1,1041, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1031,1032, &end # # 64 VAL HB 64 VAL HN 3.00 (# 384:10 Unique 2.59, 2.82 A) &rst ixpk= 384, nxpk= 10, iat=1045,1041, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 64 VAL MGY 64 VAL HN 4.00 (# 385:10 Unique 2.07, 3.74 A) &rst ixpk= 385, nxpk= 10, iat= -1,1041, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1047,1048,1049,1051,1052,1053, &end # # 65 VAL MGX 64 VAL HN 5.00 (# 386:10 Unique 3.92, 6.42 A) &rst ixpk= 386, nxpk= 10, iat= -1,1041, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1063,1064,1065,1067,1068,1069, &end # # 0 AMB 10-2:387 64 VAL HN 4.00 (# 387:10 Single Ambig) &rst ixpk= 387, nxpk= 10, iat= -1,1041, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1017,1018,1019,1021,1022,1023, 424, 425, 426, 428, 429, 430, &end # # 127 GLN HN 128 ALA HN 5.00 (# 389:10 Unique 4.21, 4.42 A) &rst ixpk= 389, nxpk= 10, iat=2020,2037, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 79 GLY HN 80 LYS HN 3.00 (# 391:10 Unique 2.24, 2.47 A) &rst ixpk= 391, nxpk= 10, iat=1266,1273, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:392 0 AMB 10-1:392 5.00 (# 392:10 Double Ambig) &rst ixpk= 392, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1314,1643, igr2=1273,1600, &end # # 0 AMB 10-2:394 0 AMB 10-1:394 3.00 (# 394:10 Double Ambig) &rst ixpk= 394, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=1602,1275, igr2=1600,1273, &end # # 79 GLY HA- 80 LYS HN 3.00 (# 395:10 Unique 2.87, 3.29 A) &rst ixpk= 395, nxpk= 10, iat= -1,1273, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1268,1269, &end # # 79 GLY HA+ 80 LYS HN 3.00 (# 396:10 Unique 2.87, 3.29 A) &rst ixpk= 396, nxpk= 10, iat= -1,1273, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1268,1269, &end # # 77 ASP HB+ 80 LYS HN 4.00 (# 397:10 Unique 2.06, 3.26 A) &rst ixpk= 397, nxpk= 10, iat= -1,1273, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1244,1245, &end # # 80 LYS HB- 80 LYS HN 3.00 (# 398:10 Unique 2.15, 2.97 A) &rst ixpk= 398, nxpk= 10, iat= -1,1273, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1277,1278, &end # # 80 LYS HD- 80 LYS HN 4.00 (# 399:10 Unique 2.45, 3.72 A) &rst ixpk= 399, nxpk= 10, iat= -1,1273, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1283,1284, &end # # 80 LYS HG- 80 LYS HN 4.00 (# 400:10 Unique 1.91, 3.20 A) &rst ixpk= 400, nxpk= 10, iat= -1,1273, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1280,1281, &end # # 81 ILE HG1+ 80 LYS HN 5.00 (# 401:10 Unique 3.71, 5.28 A) &rst ixpk= 401, nxpk= 10, iat= -1,1273, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1305,1306, &end # # 100 HIS HN 101 ALA HN 4.00 (# 402:10 Unique 2.52, 3.00 A) &rst ixpk= 402, nxpk= 10, iat=1583,1600, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 95 PHE HZ 101 ALA HN 4.00 (# 403:10 Unique 2.26, 5.29 A) &rst ixpk= 403, nxpk= 10, iat=1524,1600, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:404 0 AMB 10-1:404 4.00 (# 404:10 Double Ambig) &rst ixpk= 404, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16, igr1=1244,1245,1575,1576, igr2=1273,1600, &end # # 97 ASP HB+ 101 ALA HN 5.00 (# 405:10 Unique 2.66, 4.39 A) &rst ixpk= 405, nxpk= 10, iat= -1,1600, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1552,1553, &end # # 80 LYS HG+ 80 LYS HN 3.00 (# 406:10 Unique 1.91, 3.20 A) &rst ixpk= 406, nxpk= 10, iat= -1,1273, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1280,1281, &end # # 102 LEU HN 101 ALA HN 4.00 (# 408:10 Unique 2.62, 2.84 A) &rst ixpk= 408, nxpk= 10, iat=1610,1600, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 100 HIS HA 101 ALA HN 4.00 (# 409:10 Unique 2.20, 2.50 A) &rst ixpk= 409, nxpk= 10, iat=1585,1600, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 63 ASN HB- 64 VAL HN 4.00 (# 410:10 Unique 3.04, 3.82 A) &rst ixpk= 410, nxpk= 10, iat= -1,1041, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1031,1032, &end # # 64 VAL MGX 64 VAL HN 3.00 (# 412:10 Unique 2.07, 3.74 A) &rst ixpk= 412, nxpk= 10, iat= -1,1041, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=1047,1048,1049,1051,1052,1053, &end # # 128 ALA HA 128 ALA HN 3.00 (# 413:10 Unique 2.90, 2.92 A) &rst ixpk= 413, nxpk= 10, iat=2039,2037, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 127 GLN HA 128 ALA HN 3.00 (# 416:10 Unique 2.23, 2.28 A) &rst ixpk= 416, nxpk= 10, iat=2022,2037, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 127 GLN HB+ 128 ALA HN 4.00 (# 417:10 Unique 2.84, 3.92 A) &rst ixpk= 417, nxpk= 10, iat= -1,2037, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=2024,2025, &end # # 127 GLN HB- 128 ALA HN 4.00 (# 418:10 Unique 2.84, 3.92 A) &rst ixpk= 418, nxpk= 10, iat= -1,2037, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=2024,2025, &end # # 113 ALA MB 128 ALA HN 5.00 (# 419:10 Unique 4.57, 6.00 A) &rst ixpk= 419, nxpk= 10, iat= -1,2037, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1784,1785,1786, &end # # 128 ALA MB 128 ALA HN 3.00 (# 420:10 Unique 2.51, 3.24 A) &rst ixpk= 420, nxpk= 10, iat= -1,2037, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1=2041,2042,2043, &end # # 52 ASN HN 51 VAL HN 3.00 (# 421:10 Unique 2.29, 2.40 A) &rst ixpk= 421, nxpk= 10, iat= 834, 818, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 50 GLN HN 51 VAL HN 3.00 (# 422:10 Unique 2.35, 2.47 A) &rst ixpk= 422, nxpk= 10, iat= 801, 818, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 48 MET HA 51 VAL HN 4.00 (# 423:10 Unique 3.56, 3.65 A) &rst ixpk= 423, nxpk= 10, iat= 772, 818, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:424 51 VAL HN 4.00 (# 424:10 Single Ambig) &rst ixpk= 424, nxpk= 10, iat= -1, 818, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 803, 573, &end # # 51 VAL HA 51 VAL HN 4.00 (# 425:10 Unique 2.85, 2.87 A) &rst ixpk= 425, nxpk= 10, iat= 820, 818, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:426 51 VAL HN 3.00 (# 426:10 Single Ambig) &rst ixpk= 426, nxpk= 10, iat= -1, 818, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 805, 806, 808, 809, &end # # 51 VAL HB 51 VAL HN 3.00 (# 427:10 Unique 2.00, 2.10 A) &rst ixpk= 427, nxpk= 10, iat= 822, 818, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 51 VAL MGY 51 VAL HN 3.00 (# 428:10 Unique 2.76, 3.96 A) &rst ixpk= 428, nxpk= 10, iat= -1, 818, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 824, 825, 826, 828, 829, 830, &end # # 51 VAL MGX 51 VAL HN 4.00 (# 429:10 Unique 2.76, 3.96 A) &rst ixpk= 429, nxpk= 10, iat= -1, 818, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 824, 825, 826, 828, 829, 830, &end # # 133 MET ME 51 VAL HN 5.00 (# 430:10 Unique 3.55, 5.36 A) &rst ixpk= 430, nxpk= 10, iat= -1, 818, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=2090,2091,2092, &end # # 56 ASP HN 57 LYS HN 4.00 (# 431:10 Unique 2.58, 2.65 A) &rst ixpk= 431, nxpk= 10, iat= 907, 919, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 54 PHE HA 57 LYS HN 5.00 (# 432:10 Unique 3.13, 3.42 A) &rst ixpk= 432, nxpk= 10, iat= 865, 919, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 53 GLU HA 57 LYS HN 5.00 (# 433:10 Unique 4.18, 4.32 A) &rst ixpk= 433, nxpk= 10, iat= 850, 919, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:434 0 AMB 10-1:434 3.00 (# 434:10 Double Ambig) &rst ixpk= 434, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 911, 912,1466,1467, igr2= 919,1041, &end # # 58 TYR HN 57 LYS HN 3.00 (# 436:10 Unique 2.42, 2.82 A) &rst ixpk= 436, nxpk= 10, iat= 941, 919, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 56 ASP HA 57 LYS HN 5.00 (# 437:10 Unique 3.44, 3.48 A) &rst ixpk= 437, nxpk= 10, iat= 909, 919, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 57 LYS HA 57 LYS HN 3.00 (# 438:10 Unique 2.75, 2.80 A) &rst ixpk= 438, nxpk= 10, iat= 921, 919, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 57 LYS HB- 57 LYS HN 3.00 (# 439:10 Unique 2.01, 2.59 A) &rst ixpk= 439, nxpk= 10, iat= -1, 919, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 923, 924, &end # # 57 LYS HB+ 57 LYS HN 3.00 (# 440:10 Unique 2.01, 2.59 A) &rst ixpk= 440, nxpk= 10, iat= -1, 919, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 923, 924, &end # # 94 ILE HN 17 LEU HN 4.00 (# 442:10 Unique 3.05, 3.41 A) &rst ixpk= 442, nxpk= 10, iat=1493, 274, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 16 TRP HE3 17 LEU HN 4.00 (# 443:10 Unique 3.33, 3.86 A) &rst ixpk= 443, nxpk= 10, iat= 269, 274, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 16 TRP HA 17 LEU HN 3.00 (# 444:10 Unique 2.21, 2.27 A) &rst ixpk= 444, nxpk= 10, iat= 252, 274, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 17 LEU HA 17 LEU HN 4.00 (# 445:10 Unique 2.92, 2.94 A) &rst ixpk= 445, nxpk= 10, iat= 276, 274, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 16 TRP HB- 17 LEU HN 4.00 (# 446:10 Unique 2.83, 3.62 A) &rst ixpk= 446, nxpk= 10, iat= -1, 274, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 254, 255, &end # # 0 AMB 10-2:447 17 LEU HN 5.00 (# 447:10 Single Ambig) &rst ixpk= 447, nxpk= 10, iat= -1, 274, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 254, 255, 297, 298, &end # # 94 ILE HB 17 LEU HN 4.00 (# 448:10 Unique 2.60, 3.14 A) &rst ixpk= 448, nxpk= 10, iat=1497, 274, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 17 LEU HB- 17 LEU HN 4.00 (# 449:10 Unique 2.38, 3.06 A) &rst ixpk= 449, nxpk= 10, iat= -1, 274, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 278, 279, &end # # 0 AMB 10-2:450 17 LEU HN 3.00 (# 450:10 Single Ambig) &rst ixpk= 450, nxpk= 10, iat= -1, 274, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1= 281, 278, 279, &end # # 0 AMB 10-2:451 17 LEU HN 4.00 (# 451:10 Single Ambig) &rst ixpk= 451, nxpk= 10, iat= -1, 274, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 283, 284, 285, 287, 288, 289,1538,1539,1540,1542, 1543,1544, &end # # 0 AMB 10-2:452 17 LEU HN 4.00 (# 452:10 Single Ambig) &rst ixpk= 452, nxpk= 10, iat= -1, 274, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 283, 284, 285, 287, 288, 289,1538,1539,1540,1542, 1543,1544, &end # # 0 AMB 10-2:453 30 LYS HN 5.00 (# 453:10 Single Ambig) &rst ixpk= 453, nxpk= 10, iat= -1, 475, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1890,1891,1887,1888, &end # # 37 TRP HD1 37 TRP HN 3.00 (# 454:10 Unique 1.86, 2.71 A) &rst ixpk= 454, nxpk= 10, iat= 608, 600, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 37 TRP HA 37 TRP HN 4.00 (# 455:10 Unique 2.88, 2.92 A) &rst ixpk= 455, nxpk= 10, iat= 602, 600, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:456 0 AMB 10-1:456 4.00 (# 456:10 Double Ambig) &rst ixpk= 456, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1101, 498, 499, igr2= 600, 475, &end # # 36 PHE HA 37 TRP HN 3.00 (# 457:10 Unique 2.19, 2.22 A) &rst ixpk= 457, nxpk= 10, iat= 582, 600, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 3 LEU HN 2 LYS HN 5.00 (# 458:10 Unique 2.56, 3.55 A) &rst ixpk= 458, nxpk= 10, iat= 43, 21, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 2 LYS HA 2 LYS HN 3.00 (# 464:10 Unique 2.82, 2.88 A) &rst ixpk= 464, nxpk= 10, iat= 23, 21, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 1 MET HA 2 LYS HN 3.00 (# 465:10 Unique 2.20, 2.46 A) &rst ixpk= 465, nxpk= 10, iat= 6, 21, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 5 GLN HG+ 2 LYS HN 3.00 (# 466:10 Unique 1.88, 3.23 A) &rst ixpk= 466, nxpk= 10, iat= -1, 21, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 93, 94, &end # # 5 GLN HB+ 2 LYS HN 4.00 (# 467:10 Unique 3.12, 3.98 A) &rst ixpk= 467, nxpk= 10, iat= -1, 21, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 90, 91, &end # # 5 GLN HB- 2 LYS HN 4.00 (# 468:10 Unique 3.12, 3.98 A) &rst ixpk= 468, nxpk= 10, iat= -1, 21, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 90, 91, &end # # 1 MET HB- 2 LYS HN 4.00 (# 469:10 Unique 2.12, 3.45 A) &rst ixpk= 469, nxpk= 10, iat= -1, 21, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 8, 9, &end # # 1 MET HB+ 2 LYS HN 3.00 (# 470:10 Unique 2.12, 3.45 A) &rst ixpk= 470, nxpk= 10, iat= -1, 21, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 8, 9, &end # # 2 LYS HB- 2 LYS HN 4.00 (# 471:10 Unique 3.07, 3.64 A) &rst ixpk= 471, nxpk= 10, iat= -1, 21, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 25, 26, &end # # 2 LYS HG- 2 LYS HN 3.00 (# 472:10 Unique 2.21, 3.07 A) &rst ixpk= 472, nxpk= 10, iat= -1, 21, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 28, 29, &end # # 123 LEU MDX 2 LYS HN 5.00 (# 473:10 Unique 2.64, 5.74 A) &rst ixpk= 473, nxpk= 10, iat= -1, 21, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1949,1950,1951,1953,1954,1955, &end # # 29 GLU HN 30 LYS HN 3.00 (# 477:10 Unique 1.74, 1.96 A) &rst ixpk= 477, nxpk= 10, iat= 460, 475, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 30 LYS HA 30 LYS HN 4.00 (# 478:10 Unique 2.91, 2.93 A) &rst ixpk= 478, nxpk= 10, iat= 477, 475, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:481 30 LYS HN 4.00 (# 481:10 Single Ambig) &rst ixpk= 481, nxpk= 10, iat= -1, 475, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 462, 455, 456, &end # # 0 AMB 10-2:482 30 LYS HN 5.00 (# 482:10 Single Ambig) &rst ixpk= 482, nxpk= 10, iat= -1, 475, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1882, 498, 499, &end # # 29 GLU HG- 30 LYS HN 5.00 (# 483:10 Unique 2.01, 3.98 A) &rst ixpk= 483, nxpk= 10, iat= -1, 475, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 467, 468, &end # # 29 GLU HG+ 30 LYS HN 5.00 (# 484:10 Unique 2.01, 3.98 A) &rst ixpk= 484, nxpk= 10, iat= -1, 475, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 467, 468, &end # # 29 GLU HB+ 30 LYS HN 4.00 (# 485:10 Unique 2.66, 3.59 A) &rst ixpk= 485, nxpk= 10, iat= -1, 475, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 464, 465, &end # # 0 AMB 10-2:487 30 LYS HN 3.00 (# 487:10 Single Ambig) &rst ixpk= 487, nxpk= 10, iat= -1, 475, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 479, 480,1884,1885, &end # # 30 LYS HD+ 30 LYS HN 5.00 (# 488:10 Unique 2.68, 3.82 A) &rst ixpk= 488, nxpk= 10, iat= -1, 475, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 485, 486, &end # # 0 AMB 10-2:489 30 LYS HN 3.00 (# 489:10 Single Ambig) &rst ixpk= 489, nxpk= 10, iat= -1, 475, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 482, 483, 485, 486, &end # # 27 ILE HG1- 23 ARG HN 5.00 (# 490:10 Unique 5.41, 6.01 A) &rst ixpk= 490, nxpk= 10, iat= -1, 359, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 444, 445, &end # # 24 GLU HN 23 ARG HN 4.00 (# 491:10 Unique 2.69, 2.95 A) &rst ixpk= 491, nxpk= 10, iat= 383, 359, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 22 THR HA 23 ARG HN 3.00 (# 492:10 Unique 2.30, 2.40 A) &rst ixpk= 492, nxpk= 10, iat= 347, 359, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 22 THR HB 23 ARG HN 3.00 (# 493:10 Unique 2.77, 3.04 A) &rst ixpk= 493, nxpk= 10, iat= 349, 359, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 23 ARG HA 23 ARG HN 3.00 (# 494:10 Unique 2.61, 2.65 A) &rst ixpk= 494, nxpk= 10, iat= 361, 359, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 23 ARG HB+ 23 ARG HN 3.00 (# 495:10 Unique 2.30, 2.97 A) &rst ixpk= 495, nxpk= 10, iat= -1, 359, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 363, 364, &end # # 23 ARG HG- 23 ARG HN 4.00 (# 496:10 Unique 1.99, 2.94 A) &rst ixpk= 496, nxpk= 10, iat= -1, 359, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 366, 367, &end # # 22 THR MG2 23 ARG HN 4.00 (# 497:10 Unique 1.97, 3.73 A) &rst ixpk= 497, nxpk= 10, iat= -1, 359, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 351, 352, 353, &end # # 10 LEU MDX 23 ARG HN 5.00 (# 498:10 Unique 2.15, 5.06 A) &rst ixpk= 498, nxpk= 10, iat= -1, 359, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 172, 173, 174, 176, 177, 178, &end # # 80 LYS HA 81 ILE HN 5.00 (# 501:10 Unique 3.56, 3.62 A) &rst ixpk= 501, nxpk= 10, iat=1275,1295, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 79 GLY HN 81 ILE HN 5.00 (# 502:10 Unique 3.87, 4.23 A) &rst ixpk= 502, nxpk= 10, iat=1266,1295, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 82 LYS HN 81 ILE HN 3.00 (# 503:10 Unique 2.74, 2.95 A) &rst ixpk= 503, nxpk= 10, iat=1314,1295, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 80 LYS HN 81 ILE HN 3.00 (# 504:10 Unique 2.35, 2.53 A) &rst ixpk= 504, nxpk= 10, iat=1273,1295, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:505 81 ILE HN 4.00 (# 505:10 Single Ambig) &rst ixpk= 505, nxpk= 10, iat= -1,1295, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1262,1109, &end # # 81 ILE HA 81 ILE HN 4.00 (# 506:10 Unique 2.66, 2.70 A) &rst ixpk= 506, nxpk= 10, iat=1297,1295, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 82 LYS HB- 81 ILE HN 5.00 (# 507:10 Unique 4.45, 5.28 A) &rst ixpk= 507, nxpk= 10, iat= -1,1295, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1318,1319, &end # # 80 LYS HB- 81 ILE HN 4.00 (# 508:10 Unique 2.36, 3.10 A) &rst ixpk= 508, nxpk= 10, iat= -1,1295, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1277,1278, &end # # 81 ILE HB 81 ILE HN 3.00 (# 509:10 Unique 2.23, 2.39 A) &rst ixpk= 509, nxpk= 10, iat=1299,1295, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 81 ILE HG1+ 81 ILE HN 3.00 (# 510:10 Unique 1.91, 3.00 A) &rst ixpk= 510, nxpk= 10, iat= -1,1295, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1305,1306, &end # # 39 ILE QG2 81 ILE HN 5.00 (# 511:10 Unique 4.08, 5.45 A) &rst ixpk= 511, nxpk= 10, iat= -1,1295, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 641, 642, 643, &end # # 39 ILE QD1 81 ILE HN 4.00 (# 512:10 Unique 3.09, 4.63 A) &rst ixpk= 512, nxpk= 10, iat= -1,1295, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 648, 649, 650, &end # # 81 ILE QG2 81 ILE HN 4.00 (# 513:10 Unique 4.18, 4.45 A) &rst ixpk= 513, nxpk= 10, iat= -1,1295, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1301,1302,1303, &end # # 81 ILE QD1 81 ILE HN 4.00 (# 514:10 Unique 1.99, 3.59 A) &rst ixpk= 514, nxpk= 10, iat= -1,1295, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1308,1309,1310, &end # # 81 ILE HG1- 81 ILE HN 4.00 (# 515:10 Unique 1.91, 3.00 A) &rst ixpk= 515, nxpk= 10, iat= -1,1295, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1305,1306, &end # # 83 GLU HN 81 ILE HN 5.00 (# 516:10 Unique 3.93, 4.60 A) &rst ixpk= 516, nxpk= 10, iat=1336,1295, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 125 HIS HN 116 VAL HN 4.00 (# 519:10 Unique 2.95, 3.11 A) &rst ixpk= 519, nxpk= 10, iat=1983,1832, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 126 PHE HA 116 VAL HN 4.00 (# 521:10 Unique 2.88, 3.03 A) &rst ixpk= 521, nxpk= 10, iat=2002,1832, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:523 116 VAL HN 3.00 (# 523:10 Single Ambig) &rst ixpk= 523, nxpk= 10, iat= -1,1832, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1813,1834, &end # # 0 AMB 10-2:524 116 VAL HN 5.00 (# 524:10 Single Ambig) &rst ixpk= 524, nxpk= 10, iat= -1,1832, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1985,1961, &end # # 125 HIS HB- 116 VAL HN 5.00 (# 525:10 Unique 4.16, 5.19 A) &rst ixpk= 525, nxpk= 10, iat= -1,1832, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1987,1988, &end # # 115 TYR HB+ 116 VAL HN 4.00 (# 526:10 Unique 2.84, 3.68 A) &rst ixpk= 526, nxpk= 10, iat= -1,1832, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1815,1816, &end # # 0 AMB 10-2:527 116 VAL HN 5.00 (# 527:10 Single Ambig) &rst ixpk= 527, nxpk= 10, iat= -1,1832, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1987,1988, 529, 530, &end # # 116 VAL HB 116 VAL HN 3.00 (# 528:10 Unique 2.30, 2.51 A) &rst ixpk= 528, nxpk= 10, iat=1836,1832, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:529 116 VAL HN 3.00 (# 529:10 Single Ambig) &rst ixpk= 529, nxpk= 10, iat= -1,1832, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1=1838,1839,1840,1842,1843,1844,1838,1839,1840,1842, 1843,1844,1949,1950,1951,1953,1954,1955, &end # # 123 LEU MDY 116 VAL HN 3.00 (# 530:10 Unique 2.90, 4.81 A) &rst ixpk= 530, nxpk= 10, iat= -1,1832, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=1949,1950,1951,1953,1954,1955, &end # # 124 ARG HN 116 VAL HN 5.00 (# 531:10 Unique 3.87, 4.06 A) &rst ixpk= 531, nxpk= 10, iat=1959,1832, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 6 PRO HB- 7 MET HN 4.00 (# 532:10 Unique 2.08, 3.86 A) &rst ixpk= 532, nxpk= 10, iat= -1, 117, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 110, 111, &end # # 6 PRO HA 7 MET HN 3.00 (# 536:10 Unique 2.15, 2.33 A) &rst ixpk= 536, nxpk= 10, iat= 113, 117, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 122 GLN HA 7 MET HN 5.00 (# 538:10 Unique 3.90, 4.45 A) &rst ixpk= 538, nxpk= 10, iat=1925, 117, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 7 MET HA 7 MET HN 4.00 (# 539:10 Unique 2.18, 2.32 A) &rst ixpk= 539, nxpk= 10, iat= 119, 117, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 121 GLY HA+ 7 MET HN 5.00 (# 540:10 Unique 3.44, 4.76 A) &rst ixpk= 540, nxpk= 10, iat= -1, 117, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1918,1919, &end # # 8 PRO HD+ 7 MET HN 5.00 (# 541:10 Unique 2.83, 3.78 A) &rst ixpk= 541, nxpk= 10, iat= -1, 117, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 135, 136, &end # # 7 MET HG+ 7 MET HN 4.00 (# 542:10 Unique 1.92, 3.20 A) &rst ixpk= 542, nxpk= 10, iat= -1, 117, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 124, 125, &end # # 6 PRO HB+ 7 MET HN 4.00 (# 543:10 Unique 2.08, 3.86 A) &rst ixpk= 543, nxpk= 10, iat= -1, 117, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 110, 111, &end # # 5 GLN HB- 7 MET HN 5.00 (# 544:10 Unique 3.16, 5.70 A) &rst ixpk= 544, nxpk= 10, iat= -1, 117, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 90, 91, &end # # 7 MET ME 7 MET HN 4.00 (# 545:10 Unique 2.09, 3.50 A) &rst ixpk= 545, nxpk= 10, iat= -1, 117, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 128, 129, 130, &end # # 60 ASP HN 59 GLN HN 4.00 (# 547:10 Unique 2.24, 2.72 A) &rst ixpk= 547, nxpk= 10, iat= 979, 962, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 57 LYS HN 59 GLN HN 5.00 (# 548:10 Unique 3.72, 3.88 A) &rst ixpk= 548, nxpk= 10, iat= 919, 962, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 58 TYR HN 59 GLN HN 3.00 (# 549:10 Unique 1.92, 2.64 A) &rst ixpk= 549, nxpk= 10, iat= 941, 962, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 58 TYR HA 59 GLN HN 4.00 (# 553:10 Unique 2.82, 2.94 A) &rst ixpk= 553, nxpk= 10, iat= 943, 962, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 56 ASP HA 59 GLN HN 4.00 (# 555:10 Unique 3.25, 3.48 A) &rst ixpk= 555, nxpk= 10, iat= 909, 962, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 59 GLN HA 59 GLN HN 3.00 (# 556:10 Unique 2.30, 2.72 A) &rst ixpk= 556, nxpk= 10, iat= 964, 962, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 57 LYS HA 59 GLN HN 5.00 (# 557:10 Unique 3.93, 4.53 A) &rst ixpk= 557, nxpk= 10, iat= 921, 962, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 58 TYR HB- 59 GLN HN 5.00 (# 558:10 Unique 2.74, 4.32 A) &rst ixpk= 558, nxpk= 10, iat= -1, 962, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 945, 946, &end # # 59 GLN HG- 59 GLN HN 4.00 (# 559:10 Unique 1.79, 3.82 A) &rst ixpk= 559, nxpk= 10, iat= -1, 962, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 969, 970, &end # # 0 AMB 10-2:560 59 GLN HN 3.00 (# 560:10 Single Ambig) &rst ixpk= 560, nxpk= 10, iat= -1, 962, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 969, 970, 966, 967, &end # # 59 GLN HB- 59 GLN HN 3.00 (# 561:10 Unique 2.02, 2.83 A) &rst ixpk= 561, nxpk= 10, iat= -1, 962, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 966, 967, &end # # 57 LYS HB+ 59 GLN HN 5.00 (# 562:10 Unique 4.24, 5.01 A) &rst ixpk= 562, nxpk= 10, iat= -1, 962, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 923, 924, &end # # 72 SER HN 71 ARG HN 3.00 (# 564:10 Unique 2.31, 2.47 A) &rst ixpk= 564, nxpk= 10, iat=1171,1147, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:567 71 ARG HN 5.00 (# 567:10 Single Ambig) &rst ixpk= 567, nxpk= 10, iat= -1,1147, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1173,1223, &end # # 71 ARG HA 71 ARG HN 3.00 (# 568:10 Unique 2.75, 2.83 A) &rst ixpk= 568, nxpk= 10, iat=1149,1147, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:569 71 ARG HN 4.00 (# 569:10 Single Ambig) &rst ixpk= 569, nxpk= 10, iat= -1,1147, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1213,1214,1157,1158, &end # # 75 ASP HB- 71 ARG HN 4.00 (# 570:10 Unique 2.69, 3.55 A) &rst ixpk= 570, nxpk= 10, iat= -1,1147, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1213,1214, &end # # 71 ARG HB- 71 ARG HN 3.00 (# 571:10 Unique 2.05, 2.60 A) &rst ixpk= 571, nxpk= 10, iat= -1,1147, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1151,1152, &end # # 71 ARG HB+ 71 ARG HN 3.00 (# 572:10 Unique 2.05, 2.60 A) &rst ixpk= 572, nxpk= 10, iat= -1,1147, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1151,1152, &end # # 70 PRO HB- 71 ARG HN 4.00 (# 573:10 Unique 4.41, 4.56 A) &rst ixpk= 573, nxpk= 10, iat= -1,1147, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1140,1141, &end # # 71 ARG HG- 71 ARG HN 4.00 (# 574:10 Unique 3.72, 4.23 A) &rst ixpk= 574, nxpk= 10, iat= -1,1147, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1154,1155, &end # # 0 AMB 10-2:575 115 TYR HN 5.00 (# 575:10 Single Ambig) &rst ixpk= 575, nxpk= 10, iat= -1,1811, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 563,1832, &end # # 34 ILE HB 115 TYR HN 4.00 (# 579:10 Unique 3.74, 3.93 A) &rst ixpk= 579, nxpk= 10, iat= 548,1811, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:580 115 TYR HN 5.00 (# 580:10 Single Ambig) &rst ixpk= 580, nxpk= 10, iat= -1,1811, r1= 1.30, r2= 1.80, r3= 8.31, r4= 8.81, igr1=1838,1839,1840,1842,1843,1844,1838,1839,1840,1842, 1843,1844, 557, 558, 559,1949,1950,1951,1953,1954, 1955, &end # # 34 ILE HN 115 TYR HN 4.00 (# 581:10 Unique 2.63, 3.10 A) &rst ixpk= 581, nxpk= 10, iat= 544,1811, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 35 HIS HA 115 TYR HN 4.00 (# 584:10 Unique 2.78, 2.94 A) &rst ixpk= 584, nxpk= 10, iat= 565,1811, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:585 115 TYR HN 5.00 (# 585:10 Single Ambig) &rst ixpk= 585, nxpk= 10, iat= -1,1811, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 527, 546, &end # # 114 TYR HA 115 TYR HN 3.00 (# 586:10 Unique 2.19, 2.20 A) &rst ixpk= 586, nxpk= 10, iat=1792,1811, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 115 TYR HA 115 TYR HN 4.00 (# 587:10 Unique 2.93, 2.94 A) &rst ixpk= 587, nxpk= 10, iat=1813,1811, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 115 TYR HB- 115 TYR HN 4.00 (# 588:10 Unique 2.18, 2.88 A) &rst ixpk= 588, nxpk= 10, iat= -1,1811, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1815,1816, &end # # 115 TYR HB+ 115 TYR HN 4.00 (# 589:10 Unique 2.18, 2.88 A) &rst ixpk= 589, nxpk= 10, iat= -1,1811, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1815,1816, &end # # 0 AMB 10-2:590 115 TYR HN 4.00 (# 590:10 Single Ambig) &rst ixpk= 590, nxpk= 10, iat= -1,1811, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1794,1795,2004,2005, &end # # 114 TYR HB+ 115 TYR HN 5.00 (# 591:10 Unique 3.56, 3.94 A) &rst ixpk= 591, nxpk= 10, iat= -1,1811, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1794,1795, &end # # 33 LEU MDY 115 TYR HN 4.00 (# 592:10 Unique 2.45, 4.75 A) &rst ixpk= 592, nxpk= 10, iat= -1,1811, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 534, 535, 536, 538, 539, 540, &end # # 0 AMB 10-2:593 115 TYR HN 4.00 (# 593:10 Single Ambig) &rst ixpk= 593, nxpk= 10, iat= -1,1811, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=2144,2145,2146,2148,2149,2150,1949,1950,1951,1953, 1954,1955, &end # # 102 LEU HN 103 THR HN 3.00 (# 598:10 Unique 2.52, 2.63 A) &rst ixpk= 598, nxpk= 10, iat=1610,1629, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 104 ASP HN 103 THR HN 4.00 (# 599:10 Unique 2.62, 2.72 A) &rst ixpk= 599, nxpk= 10, iat=1643,1629, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:602 103 THR HN 4.00 (# 602:10 Single Ambig) &rst ixpk= 602, nxpk= 10, iat= -1,1629, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1585,1612, &end # # 103 THR HA 103 THR HN 3.00 (# 603:10 Unique 2.75, 2.79 A) &rst ixpk= 603, nxpk= 10, iat=1631,1629, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 103 THR HB 103 THR HN 4.00 (# 604:10 Unique 2.09, 2.77 A) &rst ixpk= 604, nxpk= 10, iat=1633,1629, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 102 LEU HB- 103 THR HN 4.00 (# 605:10 Unique 2.65, 3.60 A) &rst ixpk= 605, nxpk= 10, iat= -1,1629, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1614,1615, &end # # 0 AMB 10-2:606 103 THR HN 4.00 (# 606:10 Single Ambig) &rst ixpk= 606, nxpk= 10, iat= -1,1629, r1= 1.30, r2= 1.80, r3= 5.23, r4= 5.73, igr1=1635,1636,1637,1614,1615, &end # # 141 ASN HN 140 VAL HN 3.00 (# 608:10 Unique 2.21, 2.54 A) &rst ixpk= 608, nxpk= 10, iat=2231,2215, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 139 ARG HN 140 VAL HN 3.00 (# 609:10 Unique 2.54, 2.77 A) &rst ixpk= 609, nxpk= 10, iat=2191,2215, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:610 140 VAL HN 4.00 (# 610:10 Single Ambig) &rst ixpk= 610, nxpk= 10, iat= -1,2215, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=2245,2169, &end # # 138 LYS HA 140 VAL HN 5.00 (# 611:10 Unique 3.63, 3.96 A) &rst ixpk= 611, nxpk= 10, iat=2171,2215, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 139 ARG HA 140 VAL HN 4.00 (# 612:10 Unique 3.49, 3.56 A) &rst ixpk= 612, nxpk= 10, iat=2193,2215, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 136 LEU HA 140 VAL HN 5.00 (# 613:10 Unique 3.49, 3.90 A) &rst ixpk= 613, nxpk= 10, iat=2137,2215, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 137 GLU HA 140 VAL HN 4.00 (# 614:10 Unique 3.43, 3.82 A) &rst ixpk= 614, nxpk= 10, iat=2156,2215, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 140 VAL HA 140 VAL HN 3.00 (# 615:10 Unique 2.77, 2.84 A) &rst ixpk= 615, nxpk= 10, iat=2217,2215, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 140 VAL HB 140 VAL HN 3.00 (# 616:10 Unique 1.96, 2.12 A) &rst ixpk= 616, nxpk= 10, iat=2219,2215, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 139 ARG HB- 140 VAL HN 3.00 (# 617:10 Unique 2.59, 3.30 A) &rst ixpk= 617, nxpk= 10, iat= -1,2215, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=2195,2196, &end # # 139 ARG HB+ 140 VAL HN 4.00 (# 618:10 Unique 2.59, 3.30 A) &rst ixpk= 618, nxpk= 10, iat= -1,2215, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=2195,2196, &end # # 0 AMB 10-2:619 140 VAL HN 4.00 (# 619:10 Single Ambig) &rst ixpk= 619, nxpk= 10, iat= -1,2215, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1838,1839,1840,1842,1843,1844,1838,1839,1840,1842, 1843,1844, &end # # 140 VAL MGX 140 VAL HN 3.00 (# 620:10 Unique 2.18, 3.92 A) &rst ixpk= 620, nxpk= 10, iat= -1,2215, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=2221,2222,2223,2225,2226,2227, &end # # 62 LEU MDY 140 VAL HN 5.00 (# 621:10 Unique 5.84, 6.98 A) &rst ixpk= 621, nxpk= 10, iat= -1,2215, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1017,1018,1019,1021,1022,1023, &end # # 140 VAL MGY 140 VAL HN 3.00 (# 622:10 Unique 2.18, 3.92 A) &rst ixpk= 622, nxpk= 10, iat= -1,2215, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=2221,2222,2223,2225,2226,2227, &end # # 136 LEU MDY 140 VAL HN 5.00 (# 623:10 Unique 2.73, 4.90 A) &rst ixpk= 623, nxpk= 10, iat= -1,2215, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=2144,2145,2146,2148,2149,2150, &end # # 0 AMB 10-2:624 140 VAL HN 5.00 (# 624:10 Single Ambig) &rst ixpk= 624, nxpk= 10, iat= -1,2215, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=2235,2236,2201,2202, &end # # 0 AMB 10-2:625 140 VAL HN 5.00 (# 625:10 Single Ambig) &rst ixpk= 625, nxpk= 10, iat= -1,2215, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1=2249,2250,2273,2158,2159, &end # # 142 ARG HN 144 LEU HN 5.00 (# 626:10 Unique 3.51, 3.75 A) &rst ixpk= 626, nxpk= 10, iat=2245,2285, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 145 ALA HN 144 LEU HN 3.00 (# 627:10 Unique 2.28, 2.53 A) &rst ixpk= 627, nxpk= 10, iat=2304,2285, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 143 VAL HN 144 LEU HN 3.00 (# 628:10 Unique 2.28, 2.49 A) &rst ixpk= 628, nxpk= 10, iat=2269,2285, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 141 ASN HA 144 LEU HN 4.00 (# 629:10 Unique 3.17, 3.38 A) &rst ixpk= 629, nxpk= 10, iat=2233,2285, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:630 144 LEU HN 3.00 (# 630:10 Single Ambig) &rst ixpk= 630, nxpk= 10, iat= -1,2285, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=2287,2247, &end # # 143 VAL HA 144 LEU HN 4.00 (# 631:10 Unique 3.45, 3.53 A) &rst ixpk= 631, nxpk= 10, iat=2271,2285, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 140 VAL HA 144 LEU HN 5.00 (# 632:10 Unique 4.17, 4.72 A) &rst ixpk= 632, nxpk= 10, iat=2217,2285, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:633 144 LEU HN 4.00 (# 633:10 Single Ambig) &rst ixpk= 633, nxpk= 10, iat= -1,2285, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=2273,2249,2250, &end # # 144 LEU HB+ 144 LEU HN 3.00 (# 634:10 Unique 2.36, 3.02 A) &rst ixpk= 634, nxpk= 10, iat= -1,2285, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=2289,2290, &end # # 144 LEU HG 144 LEU HN 3.00 (# 636:10 Unique 2.05, 2.19 A) &rst ixpk= 636, nxpk= 10, iat=2292,2285, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 144 LEU HB- 144 LEU HN 3.00 (# 637:10 Unique 2.36, 3.02 A) &rst ixpk= 637, nxpk= 10, iat= -1,2285, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=2289,2290, &end # # 0 AMB 10-2:638 144 LEU HN 3.00 (# 638:10 Single Ambig) &rst ixpk= 638, nxpk= 10, iat= -1,2285, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1=2275,2276,2277,2279,2280,2281,2275,2276,2277,2279, 2280,2281, &end # # 144 LEU MDX 144 LEU HN 4.00 (# 639:10 Unique 3.44, 4.24 A) &rst ixpk= 639, nxpk= 10, iat= -1,2285, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=2294,2295,2296,2298,2299,2300, &end # # 144 LEU MDY 144 LEU HN 4.00 (# 640:10 Unique 3.44, 4.24 A) &rst ixpk= 640, nxpk= 10, iat= -1,2285, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=2294,2295,2296,2298,2299,2300, &end # # 0 AMB 10-2:642 104 ASP HN 4.00 (# 642:10 Single Ambig) &rst ixpk= 642, nxpk= 10, iat= -1,1643, r1= 1.30, r2= 1.80, r3= 5.23, r4= 5.73, igr1=1635,1636,1637,1614,1615, &end # # 103 THR HN 104 ASP HN 4.00 (# 643:10 Unique 2.62, 2.72 A) &rst ixpk= 643, nxpk= 10, iat=1629,1643, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 105 ALA HN 104 ASP HN 3.00 (# 645:10 Unique 2.04, 2.15 A) &rst ixpk= 645, nxpk= 10, iat=1655,1643, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 104 ASP HA 104 ASP HN 3.00 (# 646:10 Unique 2.85, 2.88 A) &rst ixpk= 646, nxpk= 10, iat=1645,1643, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:647 104 ASP HN 4.00 (# 647:10 Single Ambig) &rst ixpk= 647, nxpk= 10, iat= -1,1643, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1602,1657, &end # # 0 AMB 10-2:648 104 ASP HN 4.00 (# 648:10 Single Ambig) &rst ixpk= 648, nxpk= 10, iat= -1,1643, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1631,1687, &end # # 104 ASP HB- 104 ASP HN 3.00 (# 649:10 Unique 2.18, 2.80 A) &rst ixpk= 649, nxpk= 10, iat= -1,1643, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1647,1648, &end # # 104 ASP HB+ 104 ASP HN 3.00 (# 650:10 Unique 2.18, 2.80 A) &rst ixpk= 650, nxpk= 10, iat= -1,1643, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1647,1648, &end # # 137 GLU HN 136 LEU HN 3.00 (# 651:10 Unique 2.29, 2.69 A) &rst ixpk= 651, nxpk= 10, iat=2154,2135, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 133 MET HA 136 LEU HN 4.00 (# 655:10 Unique 2.84, 3.23 A) &rst ixpk= 655, nxpk= 10, iat=2081,2135, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 136 LEU HA 136 LEU HN 3.00 (# 656:10 Unique 2.70, 2.80 A) &rst ixpk= 656, nxpk= 10, iat=2137,2135, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 135 MET HB- 136 LEU HN 5.00 (# 657:10 Unique 2.43, 3.41 A) &rst ixpk= 657, nxpk= 10, iat= -1,2135, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=2122,2123, &end # # 136 LEU HB+ 136 LEU HN 3.00 (# 659:10 Unique 2.10, 2.50 A) &rst ixpk= 659, nxpk= 10, iat= -1,2135, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=2139,2140, &end # # 136 LEU MDX 136 LEU HN 4.00 (# 660:10 Unique 3.51, 5.06 A) &rst ixpk= 660, nxpk= 10, iat= -1,2135, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=2144,2145,2146,2148,2149,2150, &end # # 136 LEU MDY 136 LEU HN 4.00 (# 661:10 Unique 3.51, 5.06 A) &rst ixpk= 661, nxpk= 10, iat= -1,2135, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=2144,2145,2146,2148,2149,2150, &end # # 135 MET HB+ 136 LEU HN 5.00 (# 662:10 Unique 2.43, 3.41 A) &rst ixpk= 662, nxpk= 10, iat= -1,2135, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=2122,2123, &end # # 37 TRP HD1 67 VAL HN 4.00 (# 663:10 Unique 2.09, 3.17 A) &rst ixpk= 663, nxpk= 10, iat= 608,1083, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 36 PHE HA 67 VAL HN 3.00 (# 664:10 Unique 2.24, 2.48 A) &rst ixpk= 664, nxpk= 10, iat= 582,1083, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 67 VAL HA 67 VAL HN 4.00 (# 665:10 Unique 2.92, 2.93 A) &rst ixpk= 665, nxpk= 10, iat=1085,1083, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 66 ALA HA 67 VAL HN 3.00 (# 666:10 Unique 2.22, 2.37 A) &rst ixpk= 666, nxpk= 10, iat=1075,1083, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 66 ALA MB 67 VAL HN 4.00 (# 667:10 Unique 2.61, 3.55 A) &rst ixpk= 667, nxpk= 10, iat= -1,1083, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1077,1078,1079, &end # # 34 ILE QG2 67 VAL HN 5.00 (# 668:10 Unique 3.71, 5.36 A) &rst ixpk= 668, nxpk= 10, iat= -1,1083, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 550, 551, 552, &end # # 67 VAL HB 67 VAL HN 4.00 (# 669:10 Unique 2.45, 2.85 A) &rst ixpk= 669, nxpk= 10, iat=1087,1083, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 67 VAL MGY 67 VAL HN 4.00 (# 670:10 Unique 1.94, 4.05 A) &rst ixpk= 670, nxpk= 10, iat= -1,1083, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1089,1090,1091,1093,1094,1095, &end # # 67 VAL MGX 67 VAL HN 3.00 (# 671:10 Unique 1.94, 4.05 A) &rst ixpk= 671, nxpk= 10, iat= -1,1083, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=1089,1090,1091,1093,1094,1095, &end # # 35 HIS HD2 67 VAL HN 5.00 (# 672:10 Unique 3.42, 4.05 A) &rst ixpk= 672, nxpk= 10, iat= 576,1083, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 103 THR HB 104 ASP HN 5.00 (# 675:10 Unique 3.36, 3.72 A) &rst ixpk= 675, nxpk= 10, iat=1633,1643, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 4 ARG HN 5 GLN HN 3.00 (# 677:10 Unique 1.77, 2.58 A) &rst ixpk= 677, nxpk= 10, iat= 62, 86, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 123 LEU HN 5 GLN HN 4.00 (# 678:10 Unique 2.75, 3.01 A) &rst ixpk= 678, nxpk= 10, iat=1940, 86, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 122 GLN HA 5 GLN HN 5.00 (# 681:10 Unique 4.56, 4.83 A) &rst ixpk= 681, nxpk= 10, iat=1925, 86, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 5 GLN HA 5 GLN HN 3.00 (# 682:10 Unique 2.78, 2.90 A) &rst ixpk= 682, nxpk= 10, iat= 88, 86, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 6 PRO HD+ 5 GLN HN 5.00 (# 683:10 Unique 2.48, 3.88 A) &rst ixpk= 683, nxpk= 10, iat= -1, 86, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 104, 105, &end # # 3 LEU HA 5 GLN HN 4.00 (# 684:10 Unique 2.95, 3.25 A) &rst ixpk= 684, nxpk= 10, iat= 45, 86, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 6 PRO HD- 5 GLN HN 5.00 (# 685:10 Unique 2.48, 3.88 A) &rst ixpk= 685, nxpk= 10, iat= -1, 86, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 104, 105, &end # # 5 GLN HG+ 5 GLN HN 3.00 (# 687:10 Unique 1.68, 3.00 A) &rst ixpk= 687, nxpk= 10, iat= -1, 86, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 93, 94, &end # # 5 GLN HB+ 5 GLN HN 3.00 (# 688:10 Unique 2.17, 3.24 A) &rst ixpk= 688, nxpk= 10, iat= -1, 86, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 90, 91, &end # # 5 GLN HB- 5 GLN HN 3.00 (# 690:10 Unique 2.17, 3.24 A) &rst ixpk= 690, nxpk= 10, iat= -1, 86, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 90, 91, &end # # 123 LEU HB- 5 GLN HN 3.00 (# 691:10 Unique 1.75, 2.20 A) &rst ixpk= 691, nxpk= 10, iat= -1, 86, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1944,1945, &end # # 0 AMB 10-2:693 5 GLN HN 5.00 (# 693:10 Single Ambig) &rst ixpk= 693, nxpk= 10, iat= -1, 86, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 47, 48, 50, &end # # 123 LEU HB+ 5 GLN HN 3.00 (# 694:10 Unique 1.75, 2.20 A) &rst ixpk= 694, nxpk= 10, iat= -1, 86, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1944,1945, &end # # 123 LEU HG 5 GLN HN 4.00 (# 695:10 Unique 3.43, 3.91 A) &rst ixpk= 695, nxpk= 10, iat=1947, 86, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 123 LEU MDX 5 GLN HN 4.00 (# 696:10 Unique 2.18, 4.62 A) &rst ixpk= 696, nxpk= 10, iat= -1, 86, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1949,1950,1951,1953,1954,1955, &end # # 0 AMB 10-2:697 5 GLN HN 5.00 (# 697:10 Single Ambig) &rst ixpk= 697, nxpk= 10, iat= -1, 86, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1= 69, 70, 15, 16, 17, &end # # 123 LEU MDY 5 GLN HN 5.00 (# 698:10 Unique 2.18, 4.62 A) &rst ixpk= 698, nxpk= 10, iat= -1, 86, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1949,1950,1951,1953,1954,1955, &end # # 49 PRO HA 53 GLU HN 5.00 (# 699:10 Unique 3.76, 3.98 A) &rst ixpk= 699, nxpk= 10, iat= 797, 848, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:700 53 GLU HN 4.00 (# 700:10 Single Ambig) &rst ixpk= 700, nxpk= 10, iat= -1, 848, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 867, 868, 820, &end # # 54 PHE HN 53 GLU HN 3.00 (# 701:10 Unique 2.51, 2.64 A) &rst ixpk= 701, nxpk= 10, iat= 863, 848, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 52 ASN HA 53 GLU HN 4.00 (# 702:10 Unique 3.59, 3.61 A) &rst ixpk= 702, nxpk= 10, iat= 836, 848, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:703 0 AMB 10-1:703 5.00 (# 703:10 Double Ambig) &rst ixpk= 703, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1253,1254,1431, 885, 788, 789, igr2=1240, 848, &end # # 77 ASP HB+ 77 ASP HN 3.00 (# 704:10 Unique 2.01, 2.65 A) &rst ixpk= 704, nxpk= 10, iat= -1,1240, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1244,1245, &end # # 77 ASP HB- 77 ASP HN 3.00 (# 705:10 Unique 2.01, 2.65 A) &rst ixpk= 705, nxpk= 10, iat= -1,1240, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1244,1245, &end # # 0 AMB 10-2:706 77 ASP HN 4.00 (# 706:10 Single Ambig) &rst ixpk= 706, nxpk= 10, iat= -1,1240, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1225,1226,1277,1278, &end # # 0 AMB 10-2:707 77 ASP HN 4.00 (# 707:10 Single Ambig) &rst ixpk= 707, nxpk= 10, iat= -1,1240, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1228,1283,1284, &end # # 0 AMB 10-2:708 0 AMB 10-1:708 5.00 (# 708:10 Double Ambig) &rst ixpk= 708, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1280,1281, 929, 930,2090,2091,2092, 645, 646, igr2=1240, 848, &end # # 76 LEU MDY 77 ASP HN 5.00 (# 710:10 Unique 2.21, 5.03 A) &rst ixpk= 710, nxpk= 10, iat= -1,1240, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1230,1231,1232,1234,1235,1236, &end # # 76 LEU MDX 77 ASP HN 5.00 (# 711:10 Unique 2.21, 5.03 A) &rst ixpk= 711, nxpk= 10, iat= -1,1240, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1230,1231,1232,1234,1235,1236, &end # # 76 LEU HN 77 ASP HN 3.00 (# 712:10 Unique 1.95, 2.60 A) &rst ixpk= 712, nxpk= 10, iat=1221,1240, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:714 77 ASP HN 4.00 (# 714:10 Single Ambig) &rst ixpk= 714, nxpk= 10, iat= -1,1240, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1225,1226,1280,1281, &end # # 135 MET HN 136 LEU HN 3.00 (# 715:10 Unique 2.15, 2.48 A) &rst ixpk= 715, nxpk= 10, iat=2118,2135, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 135 MET HA 136 LEU HN 4.00 (# 716:10 Unique 3.38, 3.56 A) &rst ixpk= 716, nxpk= 10, iat=2120,2135, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 135 MET ME 136 LEU HN 3.00 (# 717:10 Unique 2.58, 3.81 A) &rst ixpk= 717, nxpk= 10, iat= -1,2135, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1=2129,2130,2131, &end # # 136 LEU HB- 136 LEU HN 3.00 (# 719:10 Unique 2.10, 2.50 A) &rst ixpk= 719, nxpk= 10, iat= -1,2135, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=2139,2140, &end # # 52 ASN HN 54 PHE HN 5.00 (# 724:10 Unique 4.04, 4.14 A) &rst ixpk= 724, nxpk= 10, iat= 834, 863, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 55 ARG HN 54 PHE HN 3.00 (# 725:10 Unique 2.66, 2.79 A) &rst ixpk= 725, nxpk= 10, iat= 883, 863, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 56 ASP HN 54 PHE HN 5.00 (# 726:10 Unique 4.36, 4.64 A) &rst ixpk= 726, nxpk= 10, iat= 907, 863, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 53 GLU HN 54 PHE HN 3.00 (# 727:10 Unique 2.51, 2.64 A) &rst ixpk= 727, nxpk= 10, iat= 848, 863, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 54 PHE HD 54 PHE HN 4.00 (# 728:10 Unique 2.80, 4.44 A) &rst ixpk= 728, nxpk= 10, iat= -1, 863, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 871, 879, &end # # 54 PHE HA 54 PHE HN 3.00 (# 729:10 Unique 2.73, 2.76 A) &rst ixpk= 729, nxpk= 10, iat= 865, 863, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 52 ASN HA 54 PHE HN 5.00 (# 730:10 Unique 4.69, 4.81 A) &rst ixpk= 730, nxpk= 10, iat= 836, 863, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:731 54 PHE HN 4.00 (# 731:10 Single Ambig) &rst ixpk= 731, nxpk= 10, iat= -1, 863, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 803, 850, &end # # 54 PHE HB- 54 PHE HN 3.00 (# 732:10 Unique 1.90, 2.39 A) &rst ixpk= 732, nxpk= 10, iat= -1, 863, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 867, 868, &end # # 54 PHE HB+ 54 PHE HN 3.00 (# 733:10 Unique 1.90, 2.39 A) &rst ixpk= 733, nxpk= 10, iat= -1, 863, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 867, 868, &end # # 53 GLU HG+ 54 PHE HN 5.00 (# 734:10 Unique 1.86, 2.23 A) &rst ixpk= 734, nxpk= 10, iat= -1, 863, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 855, 856, &end # # 53 GLU HB- 54 PHE HN 4.00 (# 735:10 Unique 2.79, 3.74 A) &rst ixpk= 735, nxpk= 10, iat= -1, 863, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 852, 853, &end # # 53 GLU HB+ 54 PHE HN 4.00 (# 736:10 Unique 2.79, 3.74 A) &rst ixpk= 736, nxpk= 10, iat= -1, 863, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 852, 853, &end # # 0 AMB 10-2:737 54 PHE HN 5.00 (# 737:10 Single Ambig) &rst ixpk= 737, nxpk= 10, iat= -1, 863, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 923, 924, 887, 888, &end # # 0 AMB 10-2:738 54 PHE HN 5.00 (# 738:10 Single Ambig) &rst ixpk= 738, nxpk= 10, iat= -1, 863, r1= 1.30, r2= 1.80, r3= 6.92, r4= 7.42, igr1=2090,2091,2092, 929, 930, 923, 924, &end # # 52 ASN HN 53 GLU HN 3.00 (# 739:10 Unique 2.45, 2.54 A) &rst ixpk= 739, nxpk= 10, iat= 834, 848, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:740 53 GLU HN 3.00 (# 740:10 Single Ambig) &rst ixpk= 740, nxpk= 10, iat= -1, 848, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 850, 803, &end # # 53 GLU HG+ 53 GLU HN 4.00 (# 741:10 Unique 1.80, 2.99 A) &rst ixpk= 741, nxpk= 10, iat= -1, 848, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 855, 856, &end # # 53 GLU HB- 53 GLU HN 3.00 (# 742:10 Unique 2.04, 2.94 A) &rst ixpk= 742, nxpk= 10, iat= -1, 848, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 852, 853, &end # # 53 GLU HB+ 53 GLU HN 3.00 (# 743:10 Unique 2.04, 2.94 A) &rst ixpk= 743, nxpk= 10, iat= -1, 848, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 852, 853, &end # # 30 LYS HN 29 GLU HN 3.00 (# 744:10 Unique 1.74, 1.96 A) &rst ixpk= 744, nxpk= 10, iat= 475, 460, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:748 29 GLU HN 3.00 (# 748:10 Single Ambig) &rst ixpk= 748, nxpk= 10, iat= -1, 460, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1= 462, 455, 456, &end # # 28 GLY HA+ 29 GLU HN 4.00 (# 749:10 Unique 2.30, 3.27 A) &rst ixpk= 749, nxpk= 10, iat= -1, 460, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 455, 456, &end # # 29 GLU HG- 29 GLU HN 5.00 (# 750:10 Unique 2.66, 4.30 A) &rst ixpk= 750, nxpk= 10, iat= -1, 460, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 467, 468, &end # # 29 GLU HG+ 29 GLU HN 5.00 (# 751:10 Unique 2.66, 4.30 A) &rst ixpk= 751, nxpk= 10, iat= -1, 460, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 467, 468, &end # # 29 GLU HB+ 29 GLU HN 4.00 (# 752:10 Unique 2.64, 3.49 A) &rst ixpk= 752, nxpk= 10, iat= -1, 460, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 464, 465, &end # # 29 GLU HB- 29 GLU HN 4.00 (# 753:10 Unique 2.64, 3.49 A) &rst ixpk= 753, nxpk= 10, iat= -1, 460, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 464, 465, &end # # 0 AMB 10-2:754 29 GLU HN 4.00 (# 754:10 Single Ambig) &rst ixpk= 754, nxpk= 10, iat= -1, 460, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1884,1885, 479, 480, &end # # 0 AMB 10-2:755 29 GLU HN 5.00 (# 755:10 Single Ambig) &rst ixpk= 755, nxpk= 10, iat= -1, 460, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1884,1885, 482, 483, 485, 486, &end # # 27 ILE HA 29 GLU HN 4.00 (# 756:10 Unique 3.36, 3.71 A) &rst ixpk= 756, nxpk= 10, iat= 436, 460, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 88 HIS HN 87 GLU HN 3.00 (# 758:10 Unique 2.00, 2.24 A) &rst ixpk= 758, nxpk= 10, iat=1400,1385, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 87 GLU HA 87 GLU HN 3.00 (# 759:10 Unique 2.84, 2.89 A) &rst ixpk= 759, nxpk= 10, iat=1387,1385, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 87 GLU HG+ 87 GLU HN 3.00 (# 760:10 Unique 2.85, 3.55 A) &rst ixpk= 760, nxpk= 10, iat= -1,1385, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1392,1393, &end # # 87 GLU HB- 87 GLU HN 3.00 (# 761:10 Unique 2.12, 2.90 A) &rst ixpk= 761, nxpk= 10, iat= -1,1385, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1389,1390, &end # # 86 ALA MB 87 GLU HN 3.00 (# 762:10 Unique 2.96, 3.84 A) &rst ixpk= 762, nxpk= 10, iat= -1,1385, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1=1379,1380,1381, &end # # 83 GLU HA 87 GLU HN 5.00 (# 763:10 Unique 3.99, 4.20 A) &rst ixpk= 763, nxpk= 10, iat=1338,1385, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 94 ILE HB 94 ILE HN 4.00 (# 767:10 Unique 2.41, 2.59 A) &rst ixpk= 767, nxpk= 10, iat=1497,1493, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:768 94 ILE HN 4.00 (# 768:10 Single Ambig) &rst ixpk= 768, nxpk= 10, iat= -1,1493, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 309, 310, 297, 298, &end # # 0 AMB 10-2:770 14 LYS HN 4.00 (# 770:10 Single Ambig) &rst ixpk= 770, nxpk= 10, iat= -1, 218, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1560, 240, &end # # 14 LYS HB- 14 LYS HN 4.00 (# 773:10 Unique 2.39, 3.24 A) &rst ixpk= 773, nxpk= 10, iat= -1, 218, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 222, 223, &end # # 14 LYS HA 14 LYS HN 5.00 (# 774:10 Unique 2.21, 2.74 A) &rst ixpk= 774, nxpk= 10, iat= 220, 218, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 17 LEU MDY 82 LYS HN 5.00 (# 775:10 Unique 2.74, 4.59 A) &rst ixpk= 775, nxpk= 10, iat= -1,1314, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 283, 284, 285, 287, 288, 289, &end # # 79 GLY HN 82 LYS HN 5.00 (# 776:10 Unique 4.75, 4.87 A) &rst ixpk= 776, nxpk= 10, iat=1266,1314, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 81 ILE HN 82 LYS HN 4.00 (# 778:10 Unique 2.74, 2.95 A) &rst ixpk= 778, nxpk= 10, iat=1295,1314, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 80 LYS HN 82 LYS HN 5.00 (# 779:10 Unique 3.66, 4.02 A) &rst ixpk= 779, nxpk= 10, iat=1273,1314, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 82 LYS HA 82 LYS HN 3.00 (# 780:10 Unique 2.68, 2.74 A) &rst ixpk= 780, nxpk= 10, iat=1316,1314, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 81 ILE HA 82 LYS HN 5.00 (# 781:10 Unique 3.56, 3.61 A) &rst ixpk= 781, nxpk= 10, iat=1297,1314, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 82 LYS HB+ 82 LYS HN 3.00 (# 782:10 Unique 2.01, 2.59 A) &rst ixpk= 782, nxpk= 10, iat= -1,1314, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1318,1319, &end # # 82 LYS HB- 82 LYS HN 3.00 (# 783:10 Unique 2.01, 2.59 A) &rst ixpk= 783, nxpk= 10, iat= -1,1314, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1318,1319, &end # # 0 AMB 10-2:784 82 LYS HN 5.00 (# 784:10 Single Ambig) &rst ixpk= 784, nxpk= 10, iat= -1,1314, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1277,1278,1256,1257, &end # # 82 LYS HD+ 82 LYS HN 4.00 (# 785:10 Unique 3.10, 4.44 A) &rst ixpk= 785, nxpk= 10, iat= -1,1314, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1324,1325, &end # # 0 AMB 10-2:787 82 LYS HN 3.00 (# 787:10 Single Ambig) &rst ixpk= 787, nxpk= 10, iat= -1,1314, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1=1299,1321,1322, &end # # 81 ILE HG1+ 82 LYS HN 5.00 (# 788:10 Unique 4.20, 4.88 A) &rst ixpk= 788, nxpk= 10, iat= -1,1314, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1305,1306, &end # # 17 LEU MDX 82 LYS HN 4.00 (# 789:10 Unique 2.74, 4.59 A) &rst ixpk= 789, nxpk= 10, iat= -1,1314, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 283, 284, 285, 287, 288, 289, &end # # 81 ILE QG2 82 LYS HN 4.00 (# 790:10 Unique 2.97, 4.12 A) &rst ixpk= 790, nxpk= 10, iat= -1,1314, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1301,1302,1303, &end # # 81 ILE QD1 82 LYS HN 5.00 (# 791:10 Unique 4.56, 5.33 A) &rst ixpk= 791, nxpk= 10, iat= -1,1314, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1308,1309,1310, &end # # 85 ALA HN 87 GLU HN 5.00 (# 793:10 Unique 3.57, 3.80 A) &rst ixpk= 793, nxpk= 10, iat=1365,1385, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:794 87 GLU HN 4.00 (# 794:10 Single Ambig) &rst ixpk= 794, nxpk= 10, iat= -1,1385, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1353,1377, &end # # 90 ILE HG1- 87 GLU HN 5.00 (# 796:10 Unique 4.53, 5.72 A) &rst ixpk= 796, nxpk= 10, iat= -1,1385, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1439,1440, &end # # 136 LEU HN 135 MET HN 4.00 (# 797:10 Unique 2.15, 2.48 A) &rst ixpk= 797, nxpk= 10, iat=2135,2118, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 135 MET HA 135 MET HN 3.00 (# 800:10 Unique 2.65, 2.82 A) &rst ixpk= 800, nxpk= 10, iat=2120,2118, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 135 MET HB- 135 MET HN 5.00 (# 801:10 Unique 2.20, 2.65 A) &rst ixpk= 801, nxpk= 10, iat= -1,2118, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=2122,2123, &end # # 0 AMB 10-2:802 135 MET HN 4.00 (# 802:10 Single Ambig) &rst ixpk= 802, nxpk= 10, iat= -1,2118, r1= 1.30, r2= 1.80, r3= 5.23, r4= 5.73, igr1=2129,2130,2131,2158,2159, &end # # 0 AMB 10-2:805 82 LYS HN 4.00 (# 805:10 Single Ambig) &rst ixpk= 805, nxpk= 10, iat= -1,1314, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1259,1260,1340,1341, &end # # 123 LEU HN 122 GLN HN 5.00 (# 807:10 Unique 4.20, 4.40 A) &rst ixpk= 807, nxpk= 10, iat=1940,1923, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:808 122 GLN HN 3.00 (# 808:10 Single Ambig) &rst ixpk= 808, nxpk= 10, iat= -1,1923, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1916,1868, &end # # 120 THR HN 122 GLN HN 4.00 (# 809:10 Unique 3.25, 3.51 A) &rst ixpk= 809, nxpk= 10, iat=1902,1923, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 122 GLN HA 122 GLN HN 3.00 (# 812:10 Unique 2.82, 2.89 A) &rst ixpk= 812, nxpk= 10, iat=1925,1923, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:814 122 GLN HN 5.00 (# 814:10 Single Ambig) &rst ixpk= 814, nxpk= 10, iat= -1,1923, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1942, 64, &end # # 0 AMB 10-2:815 0 AMB 10-1:815 4.00 (# 815:10 Double Ambig) &rst ixpk= 815, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1918,1919,1633, igr2=1923,1685, &end # # 117 PHE HB- 122 GLN HN 5.00 (# 816:10 Unique 2.66, 3.97 A) &rst ixpk= 816, nxpk= 10, iat= -1,1923, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1852,1853, &end # # 122 GLN HG- 122 GLN HN 3.00 (# 817:10 Unique 2.39, 3.35 A) &rst ixpk= 817, nxpk= 10, iat= -1,1923, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1930,1931, &end # # 0 AMB 10-2:818 122 GLN HN 3.00 (# 818:10 Single Ambig) &rst ixpk= 818, nxpk= 10, iat= -1,1923, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=1927,1928,1930,1931, &end # # 122 GLN HB+ 122 GLN HN 3.00 (# 819:10 Unique 2.16, 3.08 A) &rst ixpk= 819, nxpk= 10, iat= -1,1923, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1927,1928, &end # # 0 AMB 10-2:820 0 AMB 10-1:820 5.00 (# 820:10 Double Ambig) &rst ixpk= 820, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 128, 129, 130,1617, igr2=1923,1685, &end # # 120 THR MG2 122 GLN HN 5.00 (# 821:10 Unique 1.92, 3.95 A) &rst ixpk= 821, nxpk= 10, iat= -1,1923, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1908,1909,1910, &end # # 117 PHE HA 122 GLN HN 5.00 (# 822:10 Unique 3.40, 4.07 A) &rst ixpk= 822, nxpk= 10, iat=1850,1923, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 84 THR HN 86 ALA HN 5.00 (# 823:10 Unique 3.57, 4.05 A) &rst ixpk= 823, nxpk= 10, iat=1351,1375, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 84 THR HB 86 ALA HN 5.00 (# 824:10 Unique 4.70, 4.98 A) &rst ixpk= 824, nxpk= 10, iat=1355,1375, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 88 HIS HN 86 ALA HN 5.00 (# 825:10 Unique 3.61, 4.00 A) &rst ixpk= 825, nxpk= 10, iat=1400,1375, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:826 86 ALA HN 5.00 (# 826:10 Single Ambig) &rst ixpk= 826, nxpk= 10, iat= -1,1375, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1389,1390,1340,1341, &end # # 85 ALA HN 86 ALA HN 3.00 (# 827:10 Unique 2.25, 2.51 A) &rst ixpk= 827, nxpk= 10, iat=1365,1375, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 86 ALA HA 86 ALA HN 3.00 (# 829:10 Unique 2.68, 2.81 A) &rst ixpk= 829, nxpk= 10, iat=1377,1375, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 83 GLU HA 86 ALA HN 4.00 (# 830:10 Unique 2.91, 3.25 A) &rst ixpk= 830, nxpk= 10, iat=1338,1375, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:831 86 ALA HN 4.00 (# 831:10 Single Ambig) &rst ixpk= 831, nxpk= 10, iat= -1,1375, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1316,1367, &end # # 85 ALA MB 86 ALA HN 3.00 (# 832:10 Unique 2.32, 3.56 A) &rst ixpk= 832, nxpk= 10, iat= -1,1375, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1=1369,1370,1371, &end # # 86 ALA MB 86 ALA HN 3.00 (# 833:10 Unique 2.21, 2.82 A) &rst ixpk= 833, nxpk= 10, iat= -1,1375, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1=1379,1380,1381, &end # # 128 ALA HA 127 GLN HN 5.00 (# 837:10 Unique 4.59, 4.87 A) &rst ixpk= 837, nxpk= 10, iat=2039,2020, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 114 TYR HB+ 127 GLN HN 5.00 (# 838:10 Unique 2.94, 4.20 A) &rst ixpk= 838, nxpk= 10, iat= -1,2020, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1794,1795, &end # # 135 MET HB+ 135 MET HN 4.00 (# 839:10 Unique 2.20, 2.65 A) &rst ixpk= 839, nxpk= 10, iat= -1,2118, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=2122,2123, &end # # 50 GLN HE2- 135 MET HN 5.00 (# 840:10 Unique 4.48, 5.48 A) &rst ixpk= 840, nxpk= 10, iat= -1,2118, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 813, 814, &end # # 125 HIS HD2 127 GLN HN 5.00 (# 841:10 Unique 2.83, 3.37 A) &rst ixpk= 841, nxpk= 10, iat=1996,2020, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 144 LEU HN 145 ALA HN 3.00 (# 843:10 Unique 2.28, 2.53 A) &rst ixpk= 843, nxpk= 10, iat=2285,2304, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 145 ALA HA 145 ALA HN 3.00 (# 844:10 Unique 2.83, 2.86 A) &rst ixpk= 844, nxpk= 10, iat=2306,2304, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:845 145 ALA HN 3.00 (# 845:10 Single Ambig) &rst ixpk= 845, nxpk= 10, iat= -1,2304, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=2247,2287, &end # # 143 VAL HA 145 ALA HN 5.00 (# 846:10 Unique 4.16, 4.29 A) &rst ixpk= 846, nxpk= 10, iat=2271,2304, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 144 LEU HB+ 145 ALA HN 3.00 (# 848:10 Unique 2.59, 3.31 A) &rst ixpk= 848, nxpk= 10, iat= -1,2304, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=2289,2290, &end # # 144 LEU HG 145 ALA HN 5.00 (# 850:10 Unique 4.18, 4.32 A) &rst ixpk= 850, nxpk= 10, iat=2292,2304, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:851 145 ALA HN 3.00 (# 851:10 Single Ambig) &rst ixpk= 851, nxpk= 10, iat= -1,2304, r1= 1.30, r2= 1.80, r3= 3.92, r4= 4.42, igr1=2308,2309,2310,2289,2290, &end # # 0 AMB 10-2:852 145 ALA HN 5.00 (# 852:10 Single Ambig) &rst ixpk= 852, nxpk= 10, iat= -1,2304, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=2275,2276,2277,2279,2280,2281,2275,2276,2277,2279, 2280,2281, &end # # 144 LEU MDX 145 ALA HN 5.00 (# 853:10 Unique 4.46, 5.69 A) &rst ixpk= 853, nxpk= 10, iat= -1,2304, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=2294,2295,2296,2298,2299,2300, &end # # 144 LEU MDY 145 ALA HN 4.00 (# 855:10 Unique 4.46, 5.69 A) &rst ixpk= 855, nxpk= 10, iat= -1,2304, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=2294,2295,2296,2298,2299,2300, &end # # 47 ALA MB 48 MET HN 4.00 (# 856:10 Unique 2.99, 3.79 A) &rst ixpk= 856, nxpk= 10, iat= -1, 770, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 764, 765, 766, &end # # 47 ALA HA 48 MET HN 4.00 (# 857:10 Unique 3.44, 3.51 A) &rst ixpk= 857, nxpk= 10, iat= 762, 770, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 48 MET HA 48 MET HN 3.00 (# 858:10 Unique 2.65, 2.70 A) &rst ixpk= 858, nxpk= 10, iat= 772, 770, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 49 PRO HD+ 48 MET HN 4.00 (# 859:10 Unique 2.27, 2.56 A) &rst ixpk= 859, nxpk= 10, iat= -1, 770, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 788, 789, &end # # 49 PRO HD- 48 MET HN 4.00 (# 860:10 Unique 2.27, 2.56 A) &rst ixpk= 860, nxpk= 10, iat= -1, 770, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 788, 789, &end # # 48 MET HB+ 48 MET HN 3.00 (# 863:10 Unique 1.97, 2.64 A) &rst ixpk= 863, nxpk= 10, iat= -1, 770, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 774, 775, &end # # 0 AMB 10-2:868 52 ASN HN 3.00 (# 868:10 Single Ambig) &rst ixpk= 868, nxpk= 10, iat= -1, 834, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 818, 848, &end # # 50 GLN HN 52 ASN HN 4.00 (# 869:10 Unique 4.00, 4.08 A) &rst ixpk= 869, nxpk= 10, iat= 801, 834, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 52 ASN HD2+ 52 ASN HN 5.00 (# 870:10 Unique 2.69, 3.54 A) &rst ixpk= 870, nxpk= 10, iat= -1, 834, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 843, 844, &end # # 48 MET HA 52 ASN HN 5.00 (# 871:10 Unique 4.33, 4.45 A) &rst ixpk= 871, nxpk= 10, iat= 772, 834, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 49 PRO HA 52 ASN HN 5.00 (# 872:10 Unique 3.15, 3.27 A) &rst ixpk= 872, nxpk= 10, iat= 797, 834, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 52 ASN HA 52 ASN HN 3.00 (# 873:10 Unique 2.76, 2.79 A) &rst ixpk= 873, nxpk= 10, iat= 836, 834, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:874 52 ASN HN 4.00 (# 874:10 Single Ambig) &rst ixpk= 874, nxpk= 10, iat= -1, 834, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 803, 850, &end # # 52 ASN HB+ 52 ASN HN 3.00 (# 875:10 Unique 2.03, 2.79 A) &rst ixpk= 875, nxpk= 10, iat= -1, 834, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 838, 839, &end # # 0 AMB 10-2:876 52 ASN HN 5.00 (# 876:10 Single Ambig) &rst ixpk= 876, nxpk= 10, iat= -1, 834, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 805, 806, 774, 775, 808, 809, &end # # 51 VAL HB 52 ASN HN 4.00 (# 877:10 Unique 2.88, 3.34 A) &rst ixpk= 877, nxpk= 10, iat= 822, 834, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 51 VAL MGY 52 ASN HN 4.00 (# 878:10 Unique 2.04, 4.23 A) &rst ixpk= 878, nxpk= 10, iat= -1, 834, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 824, 825, 826, 828, 829, 830, &end # # 51 VAL MGX 52 ASN HN 4.00 (# 879:10 Unique 2.04, 4.23 A) &rst ixpk= 879, nxpk= 10, iat= -1, 834, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 824, 825, 826, 828, 829, 830, &end # # 0 AMB 10-2:880 52 ASN HN 4.00 (# 880:10 Single Ambig) &rst ixpk= 880, nxpk= 10, iat= -1, 834, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 820, 867, 868, &end # # 75 ASP HN 74 ASP HN 3.00 (# 881:10 Unique 2.19, 2.58 A) &rst ixpk= 881, nxpk= 10, iat=1209,1197, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 74 ASP HA 74 ASP HN 3.00 (# 886:10 Unique 2.64, 2.79 A) &rst ixpk= 886, nxpk= 10, iat=1199,1197, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 72 SER HB- 74 ASP HN 3.00 (# 888:10 Unique 1.96, 2.97 A) &rst ixpk= 888, nxpk= 10, iat= -1,1197, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1175,1176, &end # # 72 SER HB+ 74 ASP HN 4.00 (# 889:10 Unique 1.96, 2.97 A) &rst ixpk= 889, nxpk= 10, iat= -1,1197, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1175,1176, &end # # 74 ASP HB+ 74 ASP HN 4.00 (# 890:10 Unique 2.03, 2.89 A) &rst ixpk= 890, nxpk= 10, iat= -1,1197, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1201,1202, &end # # 74 ASP HB- 74 ASP HN 3.00 (# 891:10 Unique 2.03, 2.89 A) &rst ixpk= 891, nxpk= 10, iat= -1,1197, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1201,1202, &end # # 83 GLU HA 83 GLU HN 3.00 (# 894:10 Unique 2.73, 2.79 A) &rst ixpk= 894, nxpk= 10, iat=1338,1336, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 82 LYS HA 83 GLU HN 4.00 (# 895:10 Unique 3.60, 3.63 A) &rst ixpk= 895, nxpk= 10, iat=1316,1336, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 83 GLU HG- 83 GLU HN 4.00 (# 896:10 Unique 3.56, 4.18 A) &rst ixpk= 896, nxpk= 10, iat= -1,1336, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1343,1344, &end # # 83 GLU HB+ 83 GLU HN 4.00 (# 897:10 Unique 2.02, 2.58 A) &rst ixpk= 897, nxpk= 10, iat= -1,1336, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1340,1341, &end # # 83 GLU HB- 83 GLU HN 3.00 (# 898:10 Unique 2.02, 2.58 A) &rst ixpk= 898, nxpk= 10, iat= -1,1336, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1340,1341, &end # # 82 LYS HB+ 83 GLU HN 3.00 (# 899:10 Unique 2.18, 3.00 A) &rst ixpk= 899, nxpk= 10, iat= -1,1336, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1318,1319, &end # # 82 LYS HB- 83 GLU HN 3.00 (# 900:10 Unique 2.18, 3.00 A) &rst ixpk= 900, nxpk= 10, iat= -1,1336, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1318,1319, &end # # 85 ALA HN 83 GLU HN 5.00 (# 901:10 Unique 3.84, 4.19 A) &rst ixpk= 901, nxpk= 10, iat=1365,1336, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 84 THR HN 83 GLU HN 3.00 (# 903:10 Unique 2.47, 2.66 A) &rst ixpk= 903, nxpk= 10, iat=1351,1336, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 84 THR HB 83 GLU HN 5.00 (# 904:10 Unique 4.09, 4.41 A) &rst ixpk= 904, nxpk= 10, iat=1355,1336, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 82 LYS HD+ 83 GLU HN 5.00 (# 905:10 Unique 2.30, 4.53 A) &rst ixpk= 905, nxpk= 10, iat= -1,1336, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1324,1325, &end # # 0 AMB 10-2:906 83 GLU HN 4.00 (# 906:10 Single Ambig) &rst ixpk= 906, nxpk= 10, iat= -1,1336, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16, igr1=1321,1322,1321,1322,1379,1380,1381,1299, &end # # 0 AMB 10-2:907 83 GLU HN 5.00 (# 907:10 Single Ambig) &rst ixpk= 907, nxpk= 10, iat= -1,1336, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 283, 284, 285, 287, 288, 289, 648, 649, 650, &end # # 104 ASP HN 107 GLU HN 5.00 (# 912:10 Unique 3.35, 3.81 A) &rst ixpk= 912, nxpk= 10, iat=1643,1685, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:913 0 AMB 10-1:913 3.00 (# 913:10 Double Ambig) &rst ixpk= 913, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1=1689,1690,1692,1693,1966,1967, 107, 108, igr2=1685,1923, &end # # 102 LEU HB+ 107 GLU HN 5.00 (# 914:10 Unique 4.31, 5.41 A) &rst ixpk= 914, nxpk= 10, iat= -1,1685, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1614,1615, &end # # 106 PHE HN 107 GLU HN 3.00 (# 915:10 Unique 1.87, 2.11 A) &rst ixpk= 915, nxpk= 10, iat=1665,1685, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 108 ASN HN 107 GLU HN 3.00 (# 916:10 Unique 2.34, 2.58 A) &rst ixpk= 916, nxpk= 10, iat=1700,1685, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 122 GLN HE2- 122 GLN HN 5.00 (# 917:10 Unique 3.70, 5.43 A) &rst ixpk= 917, nxpk= 10, iat= -1,1923, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1935,1936, &end # # 0 AMB 10-2:918 0 AMB 10-1:918 4.00 (# 918:10 Double Ambig) &rst ixpk= 918, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1645, 507, igr2=1685,1923, &end # # 0 AMB 10-2:919 107 GLU HN 3.00 (# 919:10 Single Ambig) &rst ixpk= 919, nxpk= 10, iat= -1,1685, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1631,1687, &end # # 0 AMB 10-2:921 0 AMB 10-1:921 4.00 (# 921:10 Double Ambig) &rst ixpk= 921, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16, igr1=1669,1670,1852,1853, igr2=1685,1923, &end # # 106 PHE HB+ 107 GLU HN 4.00 (# 922:10 Unique 2.58, 3.28 A) &rst ixpk= 922, nxpk= 10, iat= -1,1685, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1669,1670, &end # # 60 ASP HN 62 LEU HN 4.00 (# 924:10 Unique 2.30, 3.87 A) &rst ixpk= 924, nxpk= 10, iat= 979,1008, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 62 LEU HG 62 LEU HN 5.00 (# 929:10 Unique 3.07, 3.84 A) &rst ixpk= 929, nxpk= 10, iat=1015,1008, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 30 LYS HD+ 62 LEU HN 5.00 (# 930:10 Unique 3.76, 5.45 A) &rst ixpk= 930, nxpk= 10, iat= -1,1008, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 485, 486, &end # # 0 AMB 10-2:931 0 AMB 10-1:931 5.00 (# 931:10 Double Ambig) &rst ixpk= 931, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.34, r4= 7.84, igr1= 479, 480,1784,1785,1786, igr2=1008,2020, &end # # 114 TYR HN 127 GLN HN 4.00 (# 932:10 Unique 3.09, 3.39 A) &rst ixpk= 932, nxpk= 10, iat=1790,2020, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 136 LEU MDX 127 GLN HN 5.00 (# 934:10 Unique 2.80, 5.83 A) &rst ixpk= 934, nxpk= 10, iat= -1,2020, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=2144,2145,2146,2148,2149,2150, &end # # 128 ALA HN 127 GLN HN 5.00 (# 935:10 Unique 4.21, 4.42 A) &rst ixpk= 935, nxpk= 10, iat=2037,2020, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 126 PHE HN 127 GLN HN 5.00 (# 936:10 Unique 3.89, 4.11 A) &rst ixpk= 936, nxpk= 10, iat=2000,2020, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 126 PHE HA 127 GLN HN 3.00 (# 938:10 Unique 2.19, 2.21 A) &rst ixpk= 938, nxpk= 10, iat=2002,2020, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 115 TYR HA 127 GLN HN 4.00 (# 939:10 Unique 3.01, 3.44 A) &rst ixpk= 939, nxpk= 10, iat=1813,2020, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 127 GLN HA 127 GLN HN 3.00 (# 940:10 Unique 2.88, 2.91 A) &rst ixpk= 940, nxpk= 10, iat=2022,2020, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:941 127 GLN HN 4.00 (# 941:10 Single Ambig) &rst ixpk= 941, nxpk= 10, iat= -1,2020, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1794,1795,2004,2005, &end # # 127 GLN HB- 127 GLN HN 3.00 (# 942:10 Unique 2.44, 2.94 A) &rst ixpk= 942, nxpk= 10, iat= -1,2020, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=2024,2025, &end # # 128 ALA MB 127 GLN HN 5.00 (# 943:10 Unique 4.80, 5.83 A) &rst ixpk= 943, nxpk= 10, iat= -1,2020, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=2041,2042,2043, &end # # 140 VAL HN 142 ARG HN 5.00 (# 946:10 Unique 3.41, 3.68 A) &rst ixpk= 946, nxpk= 10, iat=2215,2245, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 141 ASN HN 142 ARG HN 3.00 (# 947:10 Unique 2.41, 2.56 A) &rst ixpk= 947, nxpk= 10, iat=2231,2245, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 144 LEU HN 142 ARG HN 5.00 (# 948:10 Unique 3.51, 3.75 A) &rst ixpk= 948, nxpk= 10, iat=2285,2245, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 141 ASN HA 142 ARG HN 4.00 (# 950:10 Unique 3.43, 3.45 A) &rst ixpk= 950, nxpk= 10, iat=2233,2245, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 142 ARG HA 142 ARG HN 3.00 (# 951:10 Unique 2.82, 2.84 A) &rst ixpk= 951, nxpk= 10, iat=2247,2245, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 138 LYS HA 142 ARG HN 5.00 (# 952:10 Unique 3.99, 4.55 A) &rst ixpk= 952, nxpk= 10, iat=2171,2245, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:953 0 AMB 10-1:953 3.00 (# 953:10 Double Ambig) &rst ixpk= 953, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 361,2193, igr2= 415,2245, &end # # 142 ARG HD+ 142 ARG HN 5.00 (# 955:10 Unique 4.26, 4.75 A) &rst ixpk= 955, nxpk= 10, iat= -1,2245, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=2255,2256, &end # # 0 AMB 10-2:956 142 ARG HN 4.00 (# 956:10 Single Ambig) &rst ixpk= 956, nxpk= 10, iat= -1,2245, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=2235,2236,2201,2202, &end # # 141 ASN HB+ 142 ARG HN 4.00 (# 957:10 Unique 2.95, 3.76 A) &rst ixpk= 957, nxpk= 10, iat= -1,2245, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=2235,2236, &end # # 142 ARG HB- 142 ARG HN 5.00 (# 958:10 Unique 2.09, 2.54 A) &rst ixpk= 958, nxpk= 10, iat= -1,2245, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=2249,2250, &end # # 142 ARG HB+ 142 ARG HN 3.00 (# 959:10 Unique 2.09, 2.54 A) &rst ixpk= 959, nxpk= 10, iat= -1,2245, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=2249,2250, &end # # 0 AMB 10-2:960 0 AMB 10-1:960 4.00 (# 960:10 Double Ambig) &rst ixpk= 960, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.48, r4= 6.98, igr1=2289,2290,2195,2196, 366, 367,2308,2309,2310, igr2=2245, 415, &end # # 0 AMB 10-2:961 0 AMB 10-1:961 4.00 (# 961:10 Double Ambig) &rst ixpk= 961, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.27, r4= 7.77, igr1=2275,2276,2277,2279,2280,2281,2275,2276,2277,2279, 2280,2281,1063,1064,1065,1067,1068,1069, igr2=2245, 415, &end # # 111 VAL MGY 113 ALA HN 5.00 (# 965:10 Unique 3.75, 5.50 A) &rst ixpk= 965, nxpk= 10, iat= -1,1780, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1756,1757,1758,1760,1761,1762, &end # # 36 PHE HN 113 ALA HN 4.00 (# 966:10 Unique 2.51, 2.81 A) &rst ixpk= 966, nxpk= 10, iat= 580,1780, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 37 TRP HD1 113 ALA HN 5.00 (# 967:10 Unique 3.53, 4.89 A) &rst ixpk= 967, nxpk= 10, iat= 608,1780, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 35 HIS HA 113 ALA HN 5.00 (# 968:10 Unique 4.11, 4.28 A) &rst ixpk= 968, nxpk= 10, iat= 565,1780, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:969 113 ALA HN 3.00 (# 969:10 Single Ambig) &rst ixpk= 969, nxpk= 10, iat= -1,1780, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1776,1782, &end # # 111 VAL HA 113 ALA HN 3.00 (# 970:10 Unique 2.48, 2.94 A) &rst ixpk= 970, nxpk= 10, iat=1752,1780, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:971 113 ALA HN 4.00 (# 971:10 Single Ambig) &rst ixpk= 971, nxpk= 10, iat= -1,1780, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 584, 585, 604, 605, &end # # 112 PRO HB- 113 ALA HN 4.00 (# 972:10 Unique 2.71, 3.22 A) &rst ixpk= 972, nxpk= 10, iat= -1,1780, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1773,1774, &end # # 36 PHE HB- 113 ALA HN 4.00 (# 973:10 Unique 2.97, 3.98 A) &rst ixpk= 973, nxpk= 10, iat= -1,1780, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 584, 585, &end # # 0 AMB 10-2:974 113 ALA HN 4.00 (# 974:10 Single Ambig) &rst ixpk= 974, nxpk= 10, iat= -1,1780, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1773,1774,1754, &end # # 113 ALA MB 113 ALA HN 3.00 (# 975:10 Unique 2.81, 3.47 A) &rst ixpk= 975, nxpk= 10, iat= -1,1780, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1=1784,1785,1786, &end # # 111 VAL MGX 113 ALA HN 4.00 (# 976:10 Unique 3.75, 5.50 A) &rst ixpk= 976, nxpk= 10, iat= -1,1780, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1756,1757,1758,1760,1761,1762, &end # # 0 AMB 10-2:977 52 ASN HN 5.00 (# 977:10 Single Ambig) &rst ixpk= 977, nxpk= 10, iat= -1, 834, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 855, 856, 794, 795, &end # # 52 ASN HN 55 ARG HN 5.00 (# 978:10 Unique 4.47, 4.62 A) &rst ixpk= 978, nxpk= 10, iat= 834, 883, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 4 ARG HN 3 LEU HN 5.00 (# 981:10 Unique 3.10, 4.34 A) &rst ixpk= 981, nxpk= 10, iat= 62, 43, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 2 LYS HA 3 LEU HN 3.00 (# 983:10 Unique 2.18, 2.58 A) &rst ixpk= 983, nxpk= 10, iat= 23, 43, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 3 LEU HA 3 LEU HN 4.00 (# 985:10 Unique 2.21, 2.43 A) &rst ixpk= 985, nxpk= 10, iat= 45, 43, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:986 3 LEU HN 4.00 (# 986:10 Single Ambig) &rst ixpk= 986, nxpk= 10, iat= -1, 43, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 50, 47, 48, &end # # 2 LYS HB- 3 LEU HN 4.00 (# 987:10 Unique 1.93, 3.82 A) &rst ixpk= 987, nxpk= 10, iat= -1, 43, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 25, 26, &end # # 0 AMB 10-2:988 3 LEU HN 4.00 (# 988:10 Single Ambig) &rst ixpk= 988, nxpk= 10, iat= -1, 43, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 47, 48,1944,1945, &end # # 3 LEU MDX 3 LEU HN 4.00 (# 989:10 Unique 1.92, 4.23 A) &rst ixpk= 989, nxpk= 10, iat= -1, 43, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 52, 53, 54, 56, 57, 58, &end # # 3 LEU MDY 3 LEU HN 3.00 (# 990:10 Unique 1.92, 4.23 A) &rst ixpk= 990, nxpk= 10, iat= -1, 43, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 52, 53, 54, 56, 57, 58, &end # # 61 GLN HN 62 LEU HN 3.00 (# 994:10 Unique 1.88, 2.01 A) &rst ixpk= 994, nxpk= 10, iat= 991,1008, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 59 GLN HN 62 LEU HN 5.00 (# 996:10 Unique 4.51, 4.98 A) &rst ixpk= 996, nxpk= 10, iat= 962,1008, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 63 ASN HD2+ 62 LEU HN 5.00 (# 997:10 Unique 5.97, 6.58 A) &rst ixpk= 997, nxpk= 10, iat= -1,1008, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1036,1037, &end # # 62 LEU HA 62 LEU HN 3.00 (# 998:10 Unique 2.86, 2.89 A) &rst ixpk= 998, nxpk= 10, iat=1010,1008, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 61 GLN HA 62 LEU HN 4.00 (# 999:10 Unique 3.50, 3.57 A) &rst ixpk= 999, nxpk= 10, iat= 993,1008, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 59 GLN HA 62 LEU HN 4.00 (# 1000:10 Unique 3.41, 3.75 A) &rst ixpk= 1000, nxpk= 10, iat= 964,1008, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 58 TYR HB- 62 LEU HN 4.00 (# 1001:10 Unique 2.90, 3.90 A) &rst ixpk= 1001, nxpk= 10, iat= -1,1008, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 945, 946, &end # # 58 TYR HB+ 62 LEU HN 4.00 (# 1002:10 Unique 2.90, 3.90 A) &rst ixpk= 1002, nxpk= 10, iat= -1,1008, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 945, 946, &end # # 0 AMB 10-2:1003 62 LEU HN 3.00 (# 1003:10 Single Ambig) &rst ixpk= 1003, nxpk= 10, iat= -1,1008, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 995, 996, 998, 999, &end # # 0 AMB 10-2:1004 62 LEU HN 3.00 (# 1004:10 Single Ambig) &rst ixpk= 1004, nxpk= 10, iat= -1,1008, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 995, 996,1012,1013, &end # # 62 LEU HB+ 62 LEU HN 3.00 (# 1005:10 Unique 2.82, 3.44 A) &rst ixpk= 1005, nxpk= 10, iat= -1,1008, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1012,1013, &end # # 64 VAL MGX 62 LEU HN 5.00 (# 1006:10 Unique 4.31, 6.55 A) &rst ixpk= 1006, nxpk= 10, iat= -1,1008, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1047,1048,1049,1051,1052,1053, &end # # 144 LEU MDX 62 LEU HN 5.00 (# 1007:10 Unique 4.41, 5.66 A) &rst ixpk= 1007, nxpk= 10, iat= -1,1008, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=2294,2295,2296,2298,2299,2300, &end # # 62 LEU MDY 62 LEU HN 4.00 (# 1008:10 Unique 1.91, 4.58 A) &rst ixpk= 1008, nxpk= 10, iat= -1,1008, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1017,1018,1019,1021,1022,1023, &end # # 63 ASN HN 62 LEU HN 5.00 (# 1009:10 Unique 4.13, 4.34 A) &rst ixpk= 1009, nxpk= 10, iat=1027,1008, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 58 TYR HA 62 LEU HN 5.00 (# 1010:10 Unique 3.50, 4.80 A) &rst ixpk= 1010, nxpk= 10, iat= 943,1008, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:1011 62 LEU HN 5.00 (# 1011:10 Single Ambig) &rst ixpk= 1011, nxpk= 10, iat= -1,1008, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 485, 486, 482, 483, &end # # 0 AMB 10-2:1012 0 AMB 10-1:1012 3.00 (# 1012:10 Double Ambig) &rst ixpk= 1012, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=2269, 398, 345, igr2=2245, 415, &end # # 0 AMB 10-2:1013 0 AMB 10-1:1013 4.00 (# 1013:10 Double Ambig) &rst ixpk= 1013, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.87, r4= 6.37, igr1=2252,2253,2252,2253, 438, igr2=2245, 415, &end # # 0 AMB 10-2:1014 0 AMB 10-1:1014 5.00 (# 1014:10 Double Ambig) &rst ixpk= 1014, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.94, r4= 8.44, igr1=2195,2196, 517, 518, 519, 351, 352, 353, igr2=2245, 415, &end # # 0 AMB 10-2:1015 0 AMB 10-1:1015 5.00 (# 1015:10 Double Ambig) &rst ixpk= 1015, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 405, 406,2321,2322, igr2= 415,2245, &end # # 0 AMB 10-2:1016 26 LEU HN 4.00 (# 1016:10 Single Ambig) &rst ixpk= 1016, nxpk= 10, iat= -1, 415, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 335, 336, 337, 339, 340, 341, 424, 425, 426, 428, 429, 430, &end # # 27 ILE HN 26 LEU HN 3.00 (# 1017:10 Unique 2.36, 2.55 A) &rst ixpk= 1017, nxpk= 10, iat= 434, 415, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:1018 26 LEU HN 3.00 (# 1018:10 Single Ambig) &rst ixpk= 1018, nxpk= 10, iat= -1, 415, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 417, 400, &end # # 0 AMB 10-2:1019 26 LEU HN 4.00 (# 1019:10 Single Ambig) &rst ixpk= 1019, nxpk= 10, iat= -1, 415, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 402, 403, 390, 391, &end # # 0 AMB 10-2:1020 26 LEU HN 3.00 (# 1020:10 Single Ambig) &rst ixpk= 1020, nxpk= 10, iat= -1, 415, r1= 1.30, r2= 1.80, r3= 3.92, r4= 4.42, igr1= 419, 420, 419, 420, 422, &end # # 27 ILE HG1+ 26 LEU HN 5.00 (# 1021:10 Unique 3.83, 4.05 A) &rst ixpk= 1021, nxpk= 10, iat= -1, 415, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 444, 445, &end # # 0 AMB 10-2:1022 142 ARG HN 5.00 (# 1022:10 Single Ambig) &rst ixpk= 1022, nxpk= 10, iat= -1,2245, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1838,1839,1840,1842,1843,1844,1838,1839,1840,1842, 1843,1844,2294,2295,2296,2298,2299,2300, &end # # 0 AMB 10-2:1023 26 LEU HN 3.00 (# 1023:10 Single Ambig) &rst ixpk= 1023, nxpk= 10, iat= -1, 415, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1= 335, 336, 337, 339, 340, 341, 424, 425, 426, 428, 429, 430, &end # # 24 GLU HN 26 LEU HN 5.00 (# 1024:10 Unique 3.43, 3.70 A) &rst ixpk= 1024, nxpk= 10, iat= 383, 415, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 127 GLN HN 114 TYR HN 4.00 (# 1027:10 Unique 3.09, 3.39 A) &rst ixpk= 1027, nxpk= 10, iat=2020,1790, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 113 ALA HN 114 TYR HN 5.00 (# 1028:10 Unique 4.18, 4.30 A) &rst ixpk= 1028, nxpk= 10, iat=1780,1790, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 126 PHE HA 114 TYR HN 5.00 (# 1032:10 Unique 4.54, 4.77 A) &rst ixpk= 1032, nxpk= 10, iat=2002,1790, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 114 TYR HA 114 TYR HN 4.00 (# 1033:10 Unique 2.89, 2.92 A) &rst ixpk= 1033, nxpk= 10, iat=1792,1790, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 128 ALA HA 114 TYR HN 3.00 (# 1034:10 Unique 2.76, 2.96 A) &rst ixpk= 1034, nxpk= 10, iat=2039,1790, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 114 TYR HB- 114 TYR HN 4.00 (# 1036:10 Unique 2.46, 3.28 A) &rst ixpk= 1036, nxpk= 10, iat= -1,1790, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1794,1795, &end # # 114 TYR HB+ 114 TYR HN 4.00 (# 1037:10 Unique 2.46, 3.28 A) &rst ixpk= 1037, nxpk= 10, iat= -1,1790, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1794,1795, &end # # 127 GLN HB- 114 TYR HN 5.00 (# 1038:10 Unique 4.54, 4.97 A) &rst ixpk= 1038, nxpk= 10, iat= -1,1790, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=2024,2025, &end # # 127 GLN HB- 114 TYR HN 5.00 (# 1039:10 Unique 4.54, 4.97 A) &rst ixpk= 1039, nxpk= 10, iat= -1,1790, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=2024,2025, &end # # 113 ALA MB 114 TYR HN 3.00 (# 1040:10 Unique 2.54, 3.55 A) &rst ixpk= 1040, nxpk= 10, iat= -1,1790, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1=1784,1785,1786, &end # # 128 ALA MB 114 TYR HN 4.00 (# 1041:10 Unique 2.58, 4.08 A) &rst ixpk= 1041, nxpk= 10, iat= -1,1790, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=2041,2042,2043, &end # # 33 LEU MDY 114 TYR HN 5.00 (# 1042:10 Unique 5.23, 7.25 A) &rst ixpk= 1042, nxpk= 10, iat= -1,1790, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 534, 535, 536, 538, 539, 540, &end # # 56 ASP HN 55 ARG HN 5.00 (# 1043:10 Unique 2.78, 2.89 A) &rst ixpk= 1043, nxpk= 10, iat= 907, 883, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 54 PHE HN 55 ARG HN 4.00 (# 1044:10 Unique 2.66, 2.79 A) &rst ixpk= 1044, nxpk= 10, iat= 863, 883, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:1045 55 ARG HN 4.00 (# 1045:10 Single Ambig) &rst ixpk= 1045, nxpk= 10, iat= -1, 883, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 867, 868, 820, &end # # 54 PHE HB+ 55 ARG HN 5.00 (# 1046:10 Unique 2.45, 3.36 A) &rst ixpk= 1046, nxpk= 10, iat= -1, 883, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 867, 868, &end # # 55 ARG HB- 55 ARG HN 4.00 (# 1047:10 Unique 2.03, 2.52 A) &rst ixpk= 1047, nxpk= 10, iat= -1, 883, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 887, 888, &end # # 0 AMB 10-2:1048 46 GLU HN 3.00 (# 1048:10 Single Ambig) &rst ixpk= 1048, nxpk= 10, iat= -1, 745, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1= 747,2074,2075, &end # # 45 LYS HN 46 GLU HN 4.00 (# 1049:10 Unique 2.42, 2.61 A) &rst ixpk= 1049, nxpk= 10, iat= 723, 745, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 46 GLU HG- 46 GLU HN 3.00 (# 1050:10 Unique 1.93, 2.52 A) &rst ixpk= 1050, nxpk= 10, iat= -1, 745, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 752, 753, &end # # 46 GLU HB- 46 GLU HN 3.00 (# 1051:10 Unique 2.53, 3.09 A) &rst ixpk= 1051, nxpk= 10, iat= -1, 745, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 749, 750, &end # # 45 LYS HB+ 46 GLU HN 3.00 (# 1052:10 Unique 2.15, 3.48 A) &rst ixpk= 1052, nxpk= 10, iat= -1, 745, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 727, 728, &end # # 37 TRP HD1 92 GLN HE2+ 5.00 (# 1054:10 Unique 4.89, 5.70 A) &rst ixpk= 1054, nxpk= 10, iat= 608, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1474,1475, &end # # 92 GLN HG- 92 GLN HE2+ 4.00 (# 1055:10 Unique 2.10, 3.16 A) &rst ixpk= 1055, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1469,1470, igr2=1474,1475, &end # # 66 ALA MB 92 GLN HE2+ 4.00 (# 1056:10 Unique 1.84, 3.29 A) &rst ixpk= 1056, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1077,1078,1079, igr2=1474,1475, &end # # 64 VAL MGY 92 GLN HE2+ 4.00 (# 1057:10 Unique 2.11, 5.49 A) &rst ixpk= 1057, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1047,1048,1049,1051,1052,1053, igr2=1474,1475, &end # # 90 ILE QG2 92 GLN HE2+ 5.00 (# 1058:10 Unique 2.33, 4.47 A) &rst ixpk= 1058, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1435,1436,1437, igr2=1474,1475, &end # # 51 VAL MGX 92 GLN HE2+ 5.00 (# 1059:10 Unique 1.93, 3.80 A) &rst ixpk= 1059, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 824, 825, 826, 828, 829, 830, igr2=1474,1475, &end # # 92 GLN HG- 92 GLN HE2- 5.00 (# 1061:10 Unique 2.10, 3.16 A) &rst ixpk= 1061, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1469,1470, igr2=1474,1475, &end # # 92 GLN HG+ 92 GLN HE2- 5.00 (# 1062:10 Unique 2.10, 3.16 A) &rst ixpk= 1062, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1469,1470, igr2=1474,1475, &end # # 90 ILE QG2 92 GLN HE2- 5.00 (# 1063:10 Unique 2.33, 4.47 A) &rst ixpk= 1063, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1435,1436,1437, igr2=1474,1475, &end # # 64 VAL MGY 92 GLN HE2- 4.00 (# 1065:10 Unique 2.11, 5.49 A) &rst ixpk= 1065, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1047,1048,1049,1051,1052,1053, igr2=1474,1475, &end # # 37 TRP HD1 92 GLN HE2- 5.00 (# 1066:10 Unique 4.89, 5.70 A) &rst ixpk= 1066, nxpk= 10, iat= 608, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1474,1475, &end # # 92 GLN HG- 92 GLN HE2- 5.00 (# 1067:10 Unique 2.10, 3.16 A) &rst ixpk= 1067, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1469,1470, igr2=1474,1475, &end # # 92 GLN HG+ 92 GLN HE2+ 5.00 (# 1069:10 Unique 2.10, 3.16 A) &rst ixpk= 1069, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1469,1470, igr2=1474,1475, &end # # 0 AMB 10-2:1075 138 LYS HN 5.00 (# 1075:10 Single Ambig) &rst ixpk= 1075, nxpk= 10, iat= -1,2169, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1=2182,2183,2109,2110,2235,2236,2201,2202, &end # # 138 LYS HD+ 138 LYS HN 4.00 (# 1076:10 Unique 1.94, 2.61 A) &rst ixpk= 1076, nxpk= 10, iat= -1,2169, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=2179,2180, &end # # 137 GLU HN 138 LYS HN 3.00 (# 1077:10 Unique 2.82, 2.93 A) &rst ixpk= 1077, nxpk= 10, iat=2154,2169, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 139 ARG HN 138 LYS HN 3.00 (# 1079:10 Unique 2.24, 2.35 A) &rst ixpk= 1079, nxpk= 10, iat=2191,2169, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 135 MET HA 138 LYS HN 4.00 (# 1080:10 Unique 3.51, 3.72 A) &rst ixpk= 1080, nxpk= 10, iat=2120,2169, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 138 LYS HA 138 LYS HN 3.00 (# 1081:10 Unique 2.80, 2.89 A) &rst ixpk= 1081, nxpk= 10, iat=2171,2169, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 137 GLU HA 138 LYS HN 4.00 (# 1082:10 Unique 3.50, 3.55 A) &rst ixpk= 1082, nxpk= 10, iat=2156,2169, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 137 GLU HB- 138 LYS HN 3.00 (# 1083:10 Unique 2.96, 3.46 A) &rst ixpk= 1083, nxpk= 10, iat= -1,2169, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=2158,2159, &end # # 0 AMB 10-2:1084 138 LYS HN 3.00 (# 1084:10 Single Ambig) &rst ixpk= 1084, nxpk= 10, iat= -1,2169, r1= 1.30, r2= 1.80, r3= 3.92, r4= 4.42, igr1=2158,2159,2129,2130,2131, &end # # 0 AMB 10-2:1085 138 LYS HN 3.00 (# 1085:10 Single Ambig) &rst ixpk= 1085, nxpk= 10, iat= -1,2169, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=2161,2162,2173,2174, &end # # 138 LYS HB+ 138 LYS HN 3.00 (# 1086:10 Unique 2.74, 3.24 A) &rst ixpk= 1086, nxpk= 10, iat= -1,2169, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=2173,2174, &end # # 138 LYS HG+ 138 LYS HN 3.00 (# 1087:10 Unique 1.79, 2.67 A) &rst ixpk= 1087, nxpk= 10, iat= -1,2169, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=2176,2177, &end # # 138 LYS HG- 138 LYS HN 4.00 (# 1088:10 Unique 1.79, 2.67 A) &rst ixpk= 1088, nxpk= 10, iat= -1,2169, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=2176,2177, &end # # 44 CYS HA 45 LYS HN 5.00 (# 1089:10 Unique 3.58, 3.60 A) &rst ixpk= 1089, nxpk= 10, iat= 714, 723, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 44 CYS HN 45 LYS HN 5.00 (# 1090:10 Unique 2.46, 2.58 A) &rst ixpk= 1090, nxpk= 10, iat= 712, 723, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 44 CYS HB+ 45 LYS HN 5.00 (# 1091:10 Unique 2.61, 3.51 A) &rst ixpk= 1091, nxpk= 10, iat= -1, 723, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 716, 717, &end # # 45 LYS HB+ 45 LYS HN 3.00 (# 1092:10 Unique 2.23, 3.09 A) &rst ixpk= 1092, nxpk= 10, iat= -1, 723, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 727, 728, &end # # 45 LYS HG+ 45 LYS HN 4.00 (# 1093:10 Unique 1.92, 2.85 A) &rst ixpk= 1093, nxpk= 10, iat= -1, 723, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 730, 731, &end # # 46 GLU HN 45 LYS HN 4.00 (# 1094:10 Unique 2.42, 2.61 A) &rst ixpk= 1094, nxpk= 10, iat= 745, 723, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 42 HIS HA 45 LYS HN 4.00 (# 1096:10 Unique 3.07, 3.22 A) &rst ixpk= 1096, nxpk= 10, iat= 678, 723, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 44 CYS HB- 45 LYS HN 4.00 (# 1097:10 Unique 2.61, 3.51 A) &rst ixpk= 1097, nxpk= 10, iat= -1, 723, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 716, 717, &end # # 45 LYS HA 45 LYS HN 4.00 (# 1098:10 Unique 2.79, 2.82 A) &rst ixpk= 1098, nxpk= 10, iat= 725, 723, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 124 ARG HD+ 118 ASP HN 5.00 (# 1100:10 Unique 2.10, 3.97 A) &rst ixpk= 1100, nxpk= 10, iat= -1,1868, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1969,1970, &end # # 124 ARG HG- 118 ASP HN 4.00 (# 1101:10 Unique 2.02, 3.22 A) &rst ixpk= 1101, nxpk= 10, iat= -1,1868, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1966,1967, &end # # 89 ASP HN 90 ILE HN 3.00 (# 1102:10 Unique 2.24, 2.87 A) &rst ixpk= 1102, nxpk= 10, iat=1417,1429, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 89 ASP HA 90 ILE HN 4.00 (# 1103:10 Unique 3.02, 3.49 A) &rst ixpk= 1103, nxpk= 10, iat=1419,1429, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 89 ASP HB+ 90 ILE HN 5.00 (# 1104:10 Unique 2.45, 3.43 A) &rst ixpk= 1104, nxpk= 10, iat= -1,1429, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1421,1422, &end # # 90 ILE HB 90 ILE HN 4.00 (# 1105:10 Unique 2.14, 3.15 A) &rst ixpk= 1105, nxpk= 10, iat=1433,1429, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 85 ALA MB 90 ILE HN 5.00 (# 1106:10 Unique 3.66, 5.66 A) &rst ixpk= 1106, nxpk= 10, iat= -1,1429, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1369,1370,1371, &end # # 91 THR MG2 90 ILE HN 5.00 (# 1107:10 Unique 4.01, 5.45 A) &rst ixpk= 1107, nxpk= 10, iat= -1,1429, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1454,1455,1456, &end # # 90 ILE QD1 90 ILE HN 4.00 (# 1108:10 Unique 1.85, 3.86 A) &rst ixpk= 1108, nxpk= 10, iat= -1,1429, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1442,1443,1444, &end # # 90 ILE HA 90 ILE HN 3.00 (# 1109:10 Unique 2.34, 2.56 A) &rst ixpk= 1109, nxpk= 10, iat=1431,1429, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 48 MET ME 90 ILE HN 5.00 (# 1110:10 Unique 3.80, 5.69 A) &rst ixpk= 1110, nxpk= 10, iat= -1,1429, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 781, 782, 783, &end # # 90 ILE HG1- 90 ILE HN 3.00 (# 1111:10 Unique 1.87, 2.32 A) &rst ixpk= 1111, nxpk= 10, iat= -1,1429, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1439,1440, &end # # 94 ILE QD1 90 ILE HN 5.00 (# 1112:10 Unique 5.07, 6.14 A) &rst ixpk= 1112, nxpk= 10, iat= -1,1429, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1506,1507,1508, &end # # 90 ILE HG1+ 90 ILE HN 4.00 (# 1113:10 Unique 1.87, 2.32 A) &rst ixpk= 1113, nxpk= 10, iat= -1,1429, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1439,1440, &end # # 139 ARG HN 137 GLU HN 5.00 (# 1114:10 Unique 4.01, 4.36 A) &rst ixpk= 1114, nxpk= 10, iat=2191,2154, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 138 LYS HN 137 GLU HN 3.00 (# 1115:10 Unique 2.82, 2.93 A) &rst ixpk= 1115, nxpk= 10, iat=2169,2154, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 136 LEU HN 137 GLU HN 3.00 (# 1116:10 Unique 2.29, 2.69 A) &rst ixpk= 1116, nxpk= 10, iat=2135,2154, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 50 GLN HE2- 137 GLU HN 5.00 (# 1118:10 Unique 5.31, 6.35 A) &rst ixpk= 1118, nxpk= 10, iat= -1,2154, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 813, 814, &end # # 133 MET HA 137 GLU HN 5.00 (# 1120:10 Unique 3.91, 4.39 A) &rst ixpk= 1120, nxpk= 10, iat=2081,2154, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 136 LEU HA 137 GLU HN 4.00 (# 1122:10 Unique 3.52, 3.62 A) &rst ixpk= 1122, nxpk= 10, iat=2137,2154, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 137 GLU HA 137 GLU HN 3.00 (# 1123:10 Unique 2.62, 2.65 A) &rst ixpk= 1123, nxpk= 10, iat=2156,2154, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 137 GLU HB- 137 GLU HN 3.00 (# 1124:10 Unique 2.05, 2.58 A) &rst ixpk= 1124, nxpk= 10, iat= -1,2154, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=2158,2159, &end # # 137 GLU HB+ 137 GLU HN 3.00 (# 1125:10 Unique 2.05, 2.58 A) &rst ixpk= 1125, nxpk= 10, iat= -1,2154, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=2158,2159, &end # # 133 MET HB- 137 GLU HN 4.00 (# 1126:10 Unique 2.79, 4.07 A) &rst ixpk= 1126, nxpk= 10, iat= -1,2154, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=2083,2084, &end # # 136 LEU HB- 137 GLU HN 3.00 (# 1127:10 Unique 2.42, 3.35 A) &rst ixpk= 1127, nxpk= 10, iat= -1,2154, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=2139,2140, &end # # 133 MET ME 137 GLU HN 5.00 (# 1128:10 Unique 1.84, 3.93 A) &rst ixpk= 1128, nxpk= 10, iat= -1,2154, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=2090,2091,2092, &end # # 0 AMB 10-2:1129 137 GLU HN 3.00 (# 1129:10 Single Ambig) &rst ixpk= 1129, nxpk= 10, iat= -1,2154, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1=2139,2140,2142, &end # # 136 LEU MDY 137 GLU HN 4.00 (# 1130:10 Unique 2.19, 4.79 A) &rst ixpk= 1130, nxpk= 10, iat= -1,2154, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=2144,2145,2146,2148,2149,2150, &end # # 138 LYS HD+ 139 ARG HN 5.00 (# 1132:10 Unique 3.58, 4.60 A) &rst ixpk= 1132, nxpk= 10, iat= -1,2191, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=2179,2180, &end # # 90 ILE HN 89 ASP HN 3.00 (# 1133:10 Unique 2.24, 2.87 A) &rst ixpk= 1133, nxpk= 10, iat=1429,1417, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 88 HIS HN 89 ASP HN 3.00 (# 1135:10 Unique 1.88, 2.36 A) &rst ixpk= 1135, nxpk= 10, iat=1400,1417, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 88 HIS HA 89 ASP HN 4.00 (# 1136:10 Unique 3.20, 3.44 A) &rst ixpk= 1136, nxpk= 10, iat=1402,1417, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 89 ASP HA 89 ASP HN 3.00 (# 1137:10 Unique 2.22, 2.24 A) &rst ixpk= 1137, nxpk= 10, iat=1419,1417, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 87 GLU HA 89 ASP HN 5.00 (# 1139:10 Unique 3.44, 3.75 A) &rst ixpk= 1139, nxpk= 10, iat=1387,1417, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 88 HIS HB- 89 ASP HN 5.00 (# 1140:10 Unique 3.05, 3.75 A) &rst ixpk= 1140, nxpk= 10, iat= -1,1417, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1404,1405, &end # # 89 ASP HB- 89 ASP HN 4.00 (# 1141:10 Unique 3.32, 3.75 A) &rst ixpk= 1141, nxpk= 10, iat= -1,1417, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1421,1422, &end # # 88 HIS HB+ 89 ASP HN 5.00 (# 1142:10 Unique 3.05, 3.75 A) &rst ixpk= 1142, nxpk= 10, iat= -1,1417, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1404,1405, &end # # 89 ASP HB+ 89 ASP HN 4.00 (# 1143:10 Unique 3.32, 3.75 A) &rst ixpk= 1143, nxpk= 10, iat= -1,1417, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1421,1422, &end # # 90 ILE HG1- 89 ASP HN 5.00 (# 1147:10 Unique 2.94, 4.07 A) &rst ixpk= 1147, nxpk= 10, iat= -1,1417, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1439,1440, &end # # 91 THR MG2 89 ASP HN 5.00 (# 1148:10 Unique 5.57, 6.49 A) &rst ixpk= 1148, nxpk= 10, iat= -1,1417, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1454,1455,1456, &end # # 0 AMB 10-2:1151 119 LYS HN 5.00 (# 1151:10 Single Ambig) &rst ixpk= 1151, nxpk= 10, iat= -1,1880, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1916,1868, &end # # 120 THR HN 119 LYS HN 4.00 (# 1152:10 Unique 2.63, 2.66 A) &rst ixpk= 1152, nxpk= 10, iat=1902,1880, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 118 ASP HA 119 LYS HN 3.00 (# 1153:10 Unique 2.49, 2.59 A) &rst ixpk= 1153, nxpk= 10, iat=1870,1880, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 118 ASP HB- 119 LYS HN 4.00 (# 1154:10 Unique 2.14, 3.27 A) &rst ixpk= 1154, nxpk= 10, iat= -1,1880, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1872,1873, &end # # 31 PRO HB- 119 LYS HN 5.00 (# 1155:10 Unique 2.93, 3.93 A) &rst ixpk= 1155, nxpk= 10, iat= -1,1880, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 504, 505, &end # # 119 LYS HB- 119 LYS HN 3.00 (# 1156:10 Unique 2.15, 2.90 A) &rst ixpk= 1156, nxpk= 10, iat= -1,1880, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1884,1885, &end # # 119 LYS HG+ 119 LYS HN 3.00 (# 1157:10 Unique 2.30, 2.89 A) &rst ixpk= 1157, nxpk= 10, iat= -1,1880, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1887,1888, &end # # 119 LYS HB+ 119 LYS HN 3.00 (# 1158:10 Unique 2.15, 2.90 A) &rst ixpk= 1158, nxpk= 10, iat= -1,1880, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1884,1885, &end # # 120 THR MG2 119 LYS HN 5.00 (# 1159:10 Unique 3.48, 5.01 A) &rst ixpk= 1159, nxpk= 10, iat= -1,1880, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1908,1909,1910, &end # # 31 PRO HA 119 LYS HN 5.00 (# 1161:10 Unique 3.26, 3.39 A) &rst ixpk= 1161, nxpk= 10, iat= 507,1880, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 119 LYS HA 119 LYS HN 3.00 (# 1162:10 Unique 2.76, 2.79 A) &rst ixpk= 1162, nxpk= 10, iat=1882,1880, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 119 LYS HE+ 119 LYS HN 5.00 (# 1163:10 Unique 4.27, 5.28 A) &rst ixpk= 1163, nxpk= 10, iat= -1,1880, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1893,1894, &end # # 118 ASP HB+ 119 LYS HN 4.00 (# 1164:10 Unique 2.14, 3.27 A) &rst ixpk= 1164, nxpk= 10, iat= -1,1880, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1872,1873, &end # # 0 AMB 10-2:1165 119 LYS HN 4.00 (# 1165:10 Single Ambig) &rst ixpk= 1165, nxpk= 10, iat= -1,1880, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 504, 505, 501, 502, &end # # 119 LYS HG- 119 LYS HN 4.00 (# 1166:10 Unique 2.30, 2.89 A) &rst ixpk= 1166, nxpk= 10, iat= -1,1880, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1887,1888, &end # # 0 AMB 10-2:1167 119 LYS HN 4.00 (# 1167:10 Single Ambig) &rst ixpk= 1167, nxpk= 10, iat= -1,1880, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=2275,2276,2277,2279,2280,2281,2275,2276,2277,2279, 2280,2281, &end # # 124 ARG HN 118 ASP HN 5.00 (# 1168:10 Unique 3.74, 4.01 A) &rst ixpk= 1168, nxpk= 10, iat=1959,1868, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 119 LYS HN 118 ASP HN 5.00 (# 1169:10 Unique 4.58, 4.64 A) &rst ixpk= 1169, nxpk= 10, iat=1880,1868, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 122 GLN HN 118 ASP HN 4.00 (# 1170:10 Unique 2.38, 2.90 A) &rst ixpk= 1170, nxpk= 10, iat=1923,1868, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 117 PHE HA 118 ASP HN 3.00 (# 1172:10 Unique 2.19, 2.22 A) &rst ixpk= 1172, nxpk= 10, iat=1850,1868, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 124 ARG HA 118 ASP HN 5.00 (# 1173:10 Unique 4.62, 4.93 A) &rst ixpk= 1173, nxpk= 10, iat=1961,1868, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 118 ASP HA 118 ASP HN 3.00 (# 1174:10 Unique 2.62, 2.70 A) &rst ixpk= 1174, nxpk= 10, iat=1870,1868, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 118 ASP HB- 118 ASP HN 3.00 (# 1175:10 Unique 2.03, 2.75 A) &rst ixpk= 1175, nxpk= 10, iat= -1,1868, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1872,1873, &end # # 124 ARG HD- 118 ASP HN 4.00 (# 1176:10 Unique 2.10, 3.97 A) &rst ixpk= 1176, nxpk= 10, iat= -1,1868, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1969,1970, &end # # 117 PHE HB+ 118 ASP HN 4.00 (# 1177:10 Unique 3.10, 3.80 A) &rst ixpk= 1177, nxpk= 10, iat= -1,1868, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1852,1853, &end # # 118 ASP HB+ 118 ASP HN 4.00 (# 1178:10 Unique 2.03, 2.75 A) &rst ixpk= 1178, nxpk= 10, iat= -1,1868, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1872,1873, &end # # 0 AMB 10-2:1179 118 ASP HN 5.00 (# 1179:10 Single Ambig) &rst ixpk= 1179, nxpk= 10, iat= -1,1868, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1930,1931,1927,1928, &end # # 124 ARG HB+ 118 ASP HN 4.00 (# 1180:10 Unique 3.20, 4.41 A) &rst ixpk= 1180, nxpk= 10, iat= -1,1868, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1963,1964, &end # # 124 ARG HG+ 118 ASP HN 4.00 (# 1181:10 Unique 2.02, 3.22 A) &rst ixpk= 1181, nxpk= 10, iat= -1,1868, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1966,1967, &end # # 124 ARG HB- 118 ASP HN 5.00 (# 1182:10 Unique 3.20, 4.41 A) &rst ixpk= 1182, nxpk= 10, iat= -1,1868, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1963,1964, &end # # 0 AMB 10-2:1183 118 ASP HN 5.00 (# 1183:10 Single Ambig) &rst ixpk= 1183, nxpk= 10, iat= -1,1868, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=2275,2276,2277,2279,2280,2281,2275,2276,2277,2279, 2280,2281, &end # # 0 AMB 10-2:1184 118 ASP HN 5.00 (# 1184:10 Single Ambig) &rst ixpk= 1184, nxpk= 10, iat= -1,1868, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1838,1839,1840,1842,1843,1844,1949,1950,1951,1953, 1954,1955, &end # # 123 LEU MDY 118 ASP HN 5.00 (# 1185:10 Unique 5.45, 7.36 A) &rst ixpk= 1185, nxpk= 10, iat= -1,1868, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1949,1950,1951,1953,1954,1955, &end # # 140 VAL HN 141 ASN HN 3.00 (# 1186:10 Unique 2.21, 2.54 A) &rst ixpk= 1186, nxpk= 10, iat=2215,2231, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 139 ARG HN 141 ASN HN 5.00 (# 1188:10 Unique 3.91, 4.28 A) &rst ixpk= 1188, nxpk= 10, iat=2191,2231, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 143 VAL HN 141 ASN HN 5.00 (# 1189:10 Unique 4.04, 4.30 A) &rst ixpk= 1189, nxpk= 10, iat=2269,2231, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 141 ASN HD2- 141 ASN HN 5.00 (# 1190:10 Unique 2.35, 3.85 A) &rst ixpk= 1190, nxpk= 10, iat= -1,2231, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=2240,2241, &end # # 140 VAL MGY 141 ASN HN 3.00 (# 1193:10 Unique 2.07, 4.34 A) &rst ixpk= 1193, nxpk= 10, iat= -1,2231, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=2221,2222,2223,2225,2226,2227, &end # # 136 LEU MDX 137 GLU HN 5.00 (# 1194:10 Unique 2.19, 4.79 A) &rst ixpk= 1194, nxpk= 10, iat= -1,2154, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=2144,2145,2146,2148,2149,2150, &end # # 140 VAL HN 139 ARG HN 3.00 (# 1197:10 Unique 2.54, 2.77 A) &rst ixpk= 1197, nxpk= 10, iat=2215,2191, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 141 ASN HN 139 ARG HN 5.00 (# 1198:10 Unique 3.91, 4.28 A) &rst ixpk= 1198, nxpk= 10, iat=2231,2191, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 137 GLU HN 139 ARG HN 5.00 (# 1199:10 Unique 4.01, 4.36 A) &rst ixpk= 1199, nxpk= 10, iat=2154,2191, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 138 LYS HN 139 ARG HN 3.00 (# 1201:10 Unique 2.24, 2.35 A) &rst ixpk= 1201, nxpk= 10, iat=2169,2191, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 135 MET HA 139 ARG HN 5.00 (# 1202:10 Unique 4.13, 4.54 A) &rst ixpk= 1202, nxpk= 10, iat=2120,2191, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 138 LYS HA 139 ARG HN 4.00 (# 1203:10 Unique 3.55, 3.61 A) &rst ixpk= 1203, nxpk= 10, iat=2171,2191, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 139 ARG HA 139 ARG HN 3.00 (# 1204:10 Unique 2.63, 2.71 A) &rst ixpk= 1204, nxpk= 10, iat=2193,2191, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 136 LEU HA 139 ARG HN 4.00 (# 1205:10 Unique 2.62, 2.85 A) &rst ixpk= 1205, nxpk= 10, iat=2137,2191, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 137 GLU HA 139 ARG HN 5.00 (# 1206:10 Unique 4.15, 4.76 A) &rst ixpk= 1206, nxpk= 10, iat=2156,2191, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 139 ARG HD- 139 ARG HN 5.00 (# 1207:10 Unique 2.61, 4.58 A) &rst ixpk= 1207, nxpk= 10, iat= -1,2191, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=2201,2202, &end # # 139 ARG HD+ 139 ARG HN 5.00 (# 1208:10 Unique 2.61, 4.58 A) &rst ixpk= 1208, nxpk= 10, iat= -1,2191, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=2201,2202, &end # # 135 MET ME 139 ARG HN 5.00 (# 1209:10 Unique 3.12, 4.66 A) &rst ixpk= 1209, nxpk= 10, iat= -1,2191, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=2129,2130,2131, &end # # 0 AMB 10-2:1210 139 ARG HN 3.00 (# 1210:10 Single Ambig) &rst ixpk= 1210, nxpk= 10, iat= -1,2191, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=2173,2174,2249,2250, &end # # 139 ARG HB- 139 ARG HN 3.00 (# 1211:10 Unique 2.03, 2.62 A) &rst ixpk= 1211, nxpk= 10, iat= -1,2191, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=2195,2196, &end # # 0 AMB 10-2:1212 139 ARG HN 4.00 (# 1212:10 Single Ambig) &rst ixpk= 1212, nxpk= 10, iat= -1,2191, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=2176,2177,2198,2199, &end # # 139 ARG HB+ 139 ARG HN 3.00 (# 1213:10 Unique 2.03, 2.62 A) &rst ixpk= 1213, nxpk= 10, iat= -1,2191, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=2195,2196, &end # # 140 VAL MGX 139 ARG HN 5.00 (# 1214:10 Unique 4.32, 6.43 A) &rst ixpk= 1214, nxpk= 10, iat= -1,2191, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=2221,2222,2223,2225,2226,2227, &end # # 136 LEU MDX 139 ARG HN 5.00 (# 1215:10 Unique 3.68, 5.73 A) &rst ixpk= 1215, nxpk= 10, iat= -1,2191, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=2144,2145,2146,2148,2149,2150, &end # # 136 LEU MDY 139 ARG HN 4.00 (# 1216:10 Unique 3.68, 5.73 A) &rst ixpk= 1216, nxpk= 10, iat= -1,2191, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=2144,2145,2146,2148,2149,2150, &end # # 63 ASN HB- 63 ASN HD2- 4.00 (# 1222:10 Unique 2.11, 3.27 A) &rst ixpk= 1222, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1031,1032, igr2=1036,1037, &end # # 0 AMB 10-2:1223 63 ASN HD2- 5.00 (# 1223:10 Single Ambig) &rst ixpk= 1223, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1= 424, 425, 426, 428, 429, 430,1017,1018,1019,1021, 1022,1023, igr2=1036,1037, &end # # 26 LEU HA 63 ASN HD2- 4.00 (# 1224:10 Unique 4.04, 4.47 A) &rst ixpk= 1224, nxpk= 10, iat= 417, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1036,1037, &end # # 63 ASN HB+ 63 ASN HD2- 4.00 (# 1225:10 Unique 2.11, 3.27 A) &rst ixpk= 1225, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1031,1032, igr2=1036,1037, &end # # 0 AMB 10-2:1226 63 ASN HD2- 5.00 (# 1226:10 Single Ambig) &rst ixpk= 1226, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 485, 486, 482, 483, igr2=1036,1037, &end # # 32 THR MG2 63 ASN HD2- 5.00 (# 1227:10 Unique 3.56, 6.12 A) &rst ixpk= 1227, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 517, 518, 519, igr2=1036,1037, &end # # 0 AMB 10-2:1228 63 ASN HD2- 4.00 (# 1228:10 Single Ambig) &rst ixpk= 1228, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.79, r4= 7.29, igr1= 424, 425, 426, 428, 429, 430,1017,1018,1019,1021, 1022,1023, igr2=1036,1037, &end # # 30 LYS HB- 63 ASN HD2- 4.00 (# 1229:10 Unique 2.18, 3.69 A) &rst ixpk= 1229, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 479, 480, igr2=1036,1037, &end # # 28 GLY HN 27 ILE HN 5.00 (# 1230:10 Unique 4.42, 4.49 A) &rst ixpk= 1230, nxpk= 10, iat= 453, 434, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 26 LEU HN 27 ILE HN 3.00 (# 1231:10 Unique 2.36, 2.55 A) &rst ixpk= 1231, nxpk= 10, iat= 415, 434, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 25 GLN HN 27 ILE HN 4.00 (# 1232:10 Unique 3.91, 4.09 A) &rst ixpk= 1232, nxpk= 10, iat= 398, 434, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 27 ILE HA 27 ILE HN 3.00 (# 1235:10 Unique 2.92, 2.94 A) &rst ixpk= 1235, nxpk= 10, iat= 436, 434, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:1236 27 ILE HN 4.00 (# 1236:10 Single Ambig) &rst ixpk= 1236, nxpk= 10, iat= -1, 434, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 417, 400, &end # # 24 GLU HA 27 ILE HN 4.00 (# 1237:10 Unique 3.56, 3.73 A) &rst ixpk= 1237, nxpk= 10, iat= 385, 434, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:1238 27 ILE HN 5.00 (# 1238:10 Single Ambig) &rst ixpk= 1238, nxpk= 10, iat= -1, 434, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 455, 456,1918,1919, &end # # 0 AMB 10-2:1240 27 ILE HN 4.00 (# 1240:10 Single Ambig) &rst ixpk= 1240, nxpk= 10, iat= -1, 434, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 419, 420, 419, 420, &end # # 27 ILE HB 27 ILE HN 4.00 (# 1241:10 Unique 2.39, 3.33 A) &rst ixpk= 1241, nxpk= 10, iat= 438, 434, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 27 ILE HG1- 27 ILE HN 3.00 (# 1242:10 Unique 1.94, 2.23 A) &rst ixpk= 1242, nxpk= 10, iat= -1, 434, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 444, 445, &end # # 27 ILE HG1+ 27 ILE HN 3.00 (# 1243:10 Unique 1.94, 2.23 A) &rst ixpk= 1243, nxpk= 10, iat= -1, 434, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 444, 445, &end # # 27 ILE QG2 27 ILE HN 4.00 (# 1244:10 Unique 3.74, 4.29 A) &rst ixpk= 1244, nxpk= 10, iat= -1, 434, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 440, 441, 442, &end # # 0 AMB 10-2:1245 27 ILE HN 4.00 (# 1245:10 Single Ambig) &rst ixpk= 1245, nxpk= 10, iat= -1, 434, r1= 1.30, r2= 1.80, r3= 5.77, r4= 6.27, igr1= 447, 448, 449, 335, 336, 337, 339, 340, 341, &end # # 63 ASN HN 63 ASN HD2+ 5.00 (# 1246:10 Unique 1.94, 3.01 A) &rst ixpk= 1246, nxpk= 10, iat=1027, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1036,1037, &end # # 32 THR HA 63 ASN HD2+ 5.00 (# 1247:10 Unique 2.19, 3.93 A) &rst ixpk= 1247, nxpk= 10, iat= 513, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1036,1037, &end # # 32 THR MG2 63 ASN HD2+ 5.00 (# 1248:10 Unique 3.56, 6.12 A) &rst ixpk= 1248, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 517, 518, 519, igr2=1036,1037, &end # # 32 THR HG1 63 ASN HD2+ 5.00 (# 1250:10 Unique 2.41, 3.89 A) &rst ixpk= 1250, nxpk= 10, iat= 521, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1036,1037, &end # # 26 LEU HA 63 ASN HD2+ 4.00 (# 1251:10 Unique 4.04, 4.47 A) &rst ixpk= 1251, nxpk= 10, iat= 417, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1036,1037, &end # # 63 ASN HB- 63 ASN HD2+ 4.00 (# 1252:10 Unique 2.11, 3.27 A) &rst ixpk= 1252, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1031,1032, igr2=1036,1037, &end # # 63 ASN HB+ 63 ASN HD2+ 4.00 (# 1253:10 Unique 2.11, 3.27 A) &rst ixpk= 1253, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1031,1032, igr2=1036,1037, &end # # 26 LEU HB+ 63 ASN HD2+ 5.00 (# 1254:10 Unique 4.32, 5.93 A) &rst ixpk= 1254, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 419, 420, igr2=1036,1037, &end # # 0 AMB 10-2:1255 0 AMB 10-1:1255 4.00 (# 1255:10 Double Ambig) &rst ixpk= 1255, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.63, r4= 8.13, igr1= 424, 425, 426, 428, 429, 430,1017,1018,1019,1021, 1022,1023, igr2=1036,1037,1036,1037, &end # # 144 LEU HN 141 ASN HN 5.00 (# 1256:10 Unique 4.66, 4.98 A) &rst ixpk= 1256, nxpk= 10, iat=2285,2231, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 142 ARG HN 141 ASN HN 3.00 (# 1257:10 Unique 2.41, 2.56 A) &rst ixpk= 1257, nxpk= 10, iat=2245,2231, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 141 ASN HD2+ 141 ASN HN 4.00 (# 1258:10 Unique 2.35, 3.85 A) &rst ixpk= 1258, nxpk= 10, iat= -1,2231, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=2240,2241, &end # # 141 ASN HA 141 ASN HN 3.00 (# 1259:10 Unique 2.73, 2.78 A) &rst ixpk= 1259, nxpk= 10, iat=2233,2231, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 138 LYS HA 141 ASN HN 4.00 (# 1260:10 Unique 2.86, 3.12 A) &rst ixpk= 1260, nxpk= 10, iat=2171,2231, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 137 GLU HA 141 ASN HN 5.00 (# 1261:10 Unique 4.46, 4.72 A) &rst ixpk= 1261, nxpk= 10, iat=2156,2231, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 140 VAL HA 141 ASN HN 4.00 (# 1262:10 Unique 3.51, 3.59 A) &rst ixpk= 1262, nxpk= 10, iat=2217,2231, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 141 ASN HB- 141 ASN HN 3.00 (# 1263:10 Unique 2.13, 3.02 A) &rst ixpk= 1263, nxpk= 10, iat= -1,2231, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=2235,2236, &end # # 141 ASN HB+ 141 ASN HN 3.00 (# 1264:10 Unique 2.13, 3.02 A) &rst ixpk= 1264, nxpk= 10, iat= -1,2231, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=2235,2236, &end # # 0 AMB 10-2:1265 141 ASN HN 5.00 (# 1265:10 Single Ambig) &rst ixpk= 1265, nxpk= 10, iat= -1,2231, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1=2249,2250,2161,2162,2273, &end # # 140 VAL HB 141 ASN HN 3.00 (# 1267:10 Unique 2.27, 3.06 A) &rst ixpk= 1267, nxpk= 10, iat=2219,2231, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 140 VAL MGX 141 ASN HN 4.00 (# 1268:10 Unique 2.07, 4.34 A) &rst ixpk= 1268, nxpk= 10, iat= -1,2231, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=2221,2222,2223,2225,2226,2227, &end # # 85 ALA HN 84 THR HN 3.00 (# 1270:10 Unique 2.62, 2.86 A) &rst ixpk= 1270, nxpk= 10, iat=1365,1351, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 83 GLU HN 84 THR HN 3.00 (# 1271:10 Unique 2.47, 2.66 A) &rst ixpk= 1271, nxpk= 10, iat=1336,1351, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 83 GLU HB- 84 THR HN 3.00 (# 1273:10 Unique 2.39, 3.13 A) &rst ixpk= 1273, nxpk= 10, iat= -1,1351, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1340,1341, &end # # 84 THR MG2 84 THR HN 4.00 (# 1274:10 Unique 3.79, 4.33 A) &rst ixpk= 1274, nxpk= 10, iat= -1,1351, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1357,1358,1359, &end # # 84 THR HB 84 THR HN 3.00 (# 1276:10 Unique 1.97, 2.14 A) &rst ixpk= 1276, nxpk= 10, iat=1355,1351, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 84 THR HA 84 THR HN 3.00 (# 1277:10 Unique 2.71, 2.76 A) &rst ixpk= 1277, nxpk= 10, iat=1353,1351, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 83 GLU HA 84 THR HN 4.00 (# 1278:10 Unique 3.55, 3.62 A) &rst ixpk= 1278, nxpk= 10, iat=1338,1351, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 81 ILE HA 84 THR HN 5.00 (# 1279:10 Unique 3.23, 3.49 A) &rst ixpk= 1279, nxpk= 10, iat=1297,1351, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 83 GLU HB+ 84 THR HN 5.00 (# 1280:10 Unique 2.39, 3.13 A) &rst ixpk= 1280, nxpk= 10, iat= -1,1351, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1340,1341, &end # # 0 AMB 10-2:1281 84 THR HN 5.00 (# 1281:10 Single Ambig) &rst ixpk= 1281, nxpk= 10, iat= -1,1351, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1318,1319, 639, &end # # 39 ILE QG2 84 THR HN 5.00 (# 1282:10 Unique 5.09, 6.23 A) &rst ixpk= 1282, nxpk= 10, iat= -1,1351, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 641, 642, 643, &end # # 144 LEU HN 146 GLU HN 4.00 (# 1289:10 Unique 3.48, 3.74 A) &rst ixpk= 1289, nxpk= 10, iat=2285,2314, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 147 THR HN 146 GLU HN 4.00 (# 1290:10 Unique 1.85, 2.19 A) &rst ixpk= 1290, nxpk= 10, iat=2329,2314, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:1294 146 GLU HN 3.00 (# 1294:10 Single Ambig) &rst ixpk= 1294, nxpk= 10, iat= -1,2314, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=2316,2306, &end # # 0 AMB 10-2:1296 146 GLU HN 4.00 (# 1296:10 Single Ambig) &rst ixpk= 1296, nxpk= 10, iat= -1,2314, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=2287,2247, &end # # 143 VAL HA 146 GLU HN 4.00 (# 1297:10 Unique 3.00, 3.33 A) &rst ixpk= 1297, nxpk= 10, iat=2271,2314, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 146 GLU HG- 146 GLU HN 3.00 (# 1298:10 Unique 2.06, 3.10 A) &rst ixpk= 1298, nxpk= 10, iat= -1,2314, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=2321,2322, &end # # 146 GLU HG+ 146 GLU HN 3.00 (# 1299:10 Unique 2.06, 3.10 A) &rst ixpk= 1299, nxpk= 10, iat= -1,2314, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=2321,2322, &end # # 146 GLU HB- 146 GLU HN 3.00 (# 1301:10 Unique 2.35, 3.17 A) &rst ixpk= 1301, nxpk= 10, iat= -1,2314, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=2318,2319, &end # # 0 AMB 10-2:1302 146 GLU HN 5.00 (# 1302:10 Single Ambig) &rst ixpk= 1302, nxpk= 10, iat= -1,2314, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=2289,2290,1966,1967, &end # # 145 ALA MB 146 GLU HN 4.00 (# 1304:10 Unique 2.77, 4.01 A) &rst ixpk= 1304, nxpk= 10, iat= -1,2314, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=2308,2309,2310, &end # # 0 AMB 10-2:1305 146 GLU HN 5.00 (# 1305:10 Single Ambig) &rst ixpk= 1305, nxpk= 10, iat= -1,2314, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=2275,2276,2277,2279,2280,2281,2275,2276,2277,2279, 2280,2281, &end # # 144 LEU HN 143 VAL HN 3.00 (# 1308:10 Unique 2.28, 2.49 A) &rst ixpk= 1308, nxpk= 10, iat=2285,2269, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 142 ARG HN 143 VAL HN 3.00 (# 1309:10 Unique 2.30, 2.40 A) &rst ixpk= 1309, nxpk= 10, iat=2245,2269, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:1310 0 AMB 10-1:1310 3.00 (# 1310:10 Double Ambig) &rst ixpk= 1310, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1=2074,2075,2271, 658, 659, igr2= 760,2269,1209, &end # # 140 VAL HA 143 VAL HN 4.00 (# 1311:10 Unique 3.14, 3.27 A) &rst ixpk= 1311, nxpk= 10, iat=2217,2269, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:1312 146 GLU HN 5.00 (# 1312:10 Single Ambig) &rst ixpk= 1312, nxpk= 10, iat= -1,2314, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=2347,2348,2249,2250, 501, 502, &end # # 0 AMB 10-2:1313 143 VAL HN 3.00 (# 1313:10 Single Ambig) &rst ixpk= 1313, nxpk= 10, iat= -1,2269, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1=2275,2276,2277,2279,2280,2281,2275,2276,2277,2279, 2280,2281, &end # # 0 AMB 10-2:1314 143 VAL HN 4.00 (# 1314:10 Single Ambig) &rst ixpk= 1314, nxpk= 10, iat= -1,2269, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1838,1839,1840,1842,1843,1844,2294,2295,2296,2298, 2299,2300, &end # # 140 VAL MGY 143 VAL HN 5.00 (# 1316:10 Unique 4.49, 5.75 A) &rst ixpk= 1316, nxpk= 10, iat= -1,2269, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=2221,2222,2223,2225,2226,2227, &end # # 0 AMB 10-2:1317 0 AMB 10-1:1317 4.00 (# 1317:10 Double Ambig) &rst ixpk= 1317, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1175,1176,2247, 695, igr2=1209,2269, 760, &end # # 0 AMB 10-2:1318 0 AMB 10-1:1318 3.00 (# 1318:10 Double Ambig) &rst ixpk= 1318, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, igr1=2273,2249,2250, 749, 750, igr2=2269, 760, &end # # 0 AMB 10-2:1320 0 AMB 10-1:1320 4.00 (# 1320:10 Double Ambig) &rst ixpk= 1320, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.27, r4= 7.77, igr1=1838,1839,1840,1842,1843,1844,1838,1839,1840,1842, 1843,1844,1230,1231,1232,1234,1235,1236, igr2=2269,1209, &end # # 71 ARG HN 75 ASP HN 5.00 (# 1322:10 Unique 4.68, 5.02 A) &rst ixpk= 1322, nxpk= 10, iat=1147,1209, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 32 THR HG1 63 ASN HD2- 5.00 (# 1324:10 Unique 2.41, 3.89 A) &rst ixpk= 1324, nxpk= 10, iat= 521, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1036,1037, &end # # 32 THR HA 63 ASN HD2- 5.00 (# 1325:10 Unique 2.19, 3.93 A) &rst ixpk= 1325, nxpk= 10, iat= 513, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1036,1037, &end # # 0 AMB 10-2:1329 0 AMB 10-1:1329 5.00 (# 1329:10 Double Ambig) &rst ixpk= 1329, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.94, r4= 8.44, igr1= 485, 486, 482, 483, igr2=1036,1037,1036,1037, &end # # 30 LYS HB+ 63 ASN HD2+ 4.00 (# 1330:10 Unique 2.18, 3.69 A) &rst ixpk= 1330, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 479, 480, igr2=1036,1037, &end # # 30 LYS HB- 63 ASN HD2+ 4.00 (# 1331:10 Unique 2.18, 3.69 A) &rst ixpk= 1331, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 479, 480, igr2=1036,1037, &end # # 0 AMB 10-2:1332 0 AMB 10-1:1332 5.00 (# 1332:10 Double Ambig) &rst ixpk= 1332, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.94, r4= 8.44, igr1= 485, 486, 444, 445, igr2=1036,1037,1036,1037, &end # # 85 ALA MB 84 THR HN 5.00 (# 1333:10 Unique 4.66, 5.56 A) &rst ixpk= 1333, nxpk= 10, iat= -1,1351, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1369,1370,1371, &end # # 0 AMB 10-2:1335 0 AMB 10-1:1335 4.00 (# 1335:10 Double Ambig) &rst ixpk= 1335, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 714,2233, igr2= 760,2269, &end # # 0 AMB 10-2:1336 0 AMB 10-1:1336 4.00 (# 1336:10 Double Ambig) &rst ixpk= 1336, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=2252,2253,2252,2253,1283,1284, igr2=2269,1209, &end # # 0 AMB 10-2:1337 143 VAL HN 5.00 (# 1337:10 Single Ambig) &rst ixpk= 1337, nxpk= 10, iat= -1,2269, r1= 1.30, r2= 1.80, r3= 6.92, r4= 7.42, igr1=2289,2290,2308,2309,2310,1963,1964, &end # # 0 AMB 10-2:1339 0 AMB 10-1:1339 3.00 (# 1339:10 Double Ambig) &rst ixpk= 1339, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 762,1143, igr2= 760,1209, &end # # 0 AMB 10-2:1340 0 AMB 10-1:1340 5.00 (# 1340:10 Double Ambig) &rst ixpk= 1340, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 772,1149, igr2= 760,1209, &end # # 0 AMB 10-2:1342 0 AMB 10-1:1342 5.00 (# 1342:10 Double Ambig) &rst ixpk= 1342, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 725, 628, 629, igr2= 760,1209, &end # # 47 ALA MB 47 ALA HN 3.00 (# 1344:10 Unique 2.03, 2.85 A) &rst ixpk= 1344, nxpk= 10, iat= -1, 760, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1= 764, 765, 766, &end # # 0 AMB 10-2:1345 0 AMB 10-1:1345 3.00 (# 1345:10 Double Ambig) &rst ixpk= 1345, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=1197, 745, igr2=1209, 760, &end # # 72 SER HN 75 ASP HN 4.00 (# 1346:10 Unique 2.97, 3.38 A) &rst ixpk= 1346, nxpk= 10, iat=1171,1209, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 76 LEU HN 75 ASP HN 3.00 (# 1347:10 Unique 2.21, 2.47 A) &rst ixpk= 1347, nxpk= 10, iat=1221,1209, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 75 ASP HB+ 75 ASP HN 3.00 (# 1350:10 Unique 2.04, 3.06 A) &rst ixpk= 1350, nxpk= 10, iat= -1,1209, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1213,1214, &end # # 75 ASP HB- 75 ASP HN 3.00 (# 1351:10 Unique 2.04, 3.06 A) &rst ixpk= 1351, nxpk= 10, iat= -1,1209, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1213,1214, &end # # 74 ASP HB+ 75 ASP HN 4.00 (# 1352:10 Unique 2.20, 2.99 A) &rst ixpk= 1352, nxpk= 10, iat= -1,1209, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1201,1202, &end # # 74 ASP HB- 75 ASP HN 4.00 (# 1353:10 Unique 2.20, 2.99 A) &rst ixpk= 1353, nxpk= 10, iat= -1,1209, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1201,1202, &end # # 0 AMB 10-2:1354 0 AMB 10-1:1354 4.00 (# 1354:10 Double Ambig) &rst ixpk= 1354, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 752, 753,2321,2322, 808, 809, igr2= 760,2269, &end # # 0 AMB 10-2:1355 0 AMB 10-1:1355 5.00 (# 1355:10 Double Ambig) &rst ixpk= 1355, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.34, r4= 7.84, igr1=1228,1283,1284, 733, 734, igr2=1209, 760, &end # # 62 LEU HN 60 ASP HN 5.00 (# 1356:10 Unique 2.30, 3.87 A) &rst ixpk= 1356, nxpk= 10, iat=1008, 979, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 58 TYR HA 60 ASP HN 4.00 (# 1357:10 Unique 2.84, 3.09 A) &rst ixpk= 1357, nxpk= 10, iat= 943, 979, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 60 ASP HA 60 ASP HN 3.00 (# 1358:10 Unique 2.75, 2.89 A) &rst ixpk= 1358, nxpk= 10, iat= 981, 979, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:1361 60 ASP HN 4.00 (# 1361:10 Single Ambig) &rst ixpk= 1361, nxpk= 10, iat= -1, 979, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 969, 970, 966, 967, 998, 999, &end # # 59 GLN HB- 60 ASP HN 4.00 (# 1362:10 Unique 3.12, 4.19 A) &rst ixpk= 1362, nxpk= 10, iat= -1, 979, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 966, 967, &end # # 61 GLN HN 60 ASP HN 3.00 (# 1363:10 Unique 1.76, 2.25 A) &rst ixpk= 1363, nxpk= 10, iat= 991, 979, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 59 GLN HN 60 ASP HN 4.00 (# 1364:10 Unique 2.24, 2.72 A) &rst ixpk= 1364, nxpk= 10, iat= 962, 979, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 59 GLN HA 60 ASP HN 4.00 (# 1366:10 Unique 2.74, 3.38 A) &rst ixpk= 1366, nxpk= 10, iat= 964, 979, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:1367 60 ASP HN 3.00 (# 1367:10 Single Ambig) &rst ixpk= 1367, nxpk= 10, iat= -1, 979, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 983, 984, 983, 984, &end # # 0 AMB 10-2:1368 60 ASP HN 4.00 (# 1368:10 Single Ambig) &rst ixpk= 1368, nxpk= 10, iat= -1, 979, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 969, 970, 945, 946, &end # # 99 ASP HB- 99 ASP HN 4.00 (# 1370:10 Unique 2.04, 2.93 A) &rst ixpk= 1370, nxpk= 10, iat= -1,1571, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1575,1576, &end # # 100 HIS HN 99 ASP HN 3.00 (# 1371:10 Unique 1.80, 2.34 A) &rst ixpk= 1371, nxpk= 10, iat=1583,1571, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 98 SER HN 99 ASP HN 5.00 (# 1372:10 Unique 2.34, 2.93 A) &rst ixpk= 1372, nxpk= 10, iat=1560,1571, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 100 HIS HA 99 ASP HN 5.00 (# 1375:10 Unique 3.67, 4.24 A) &rst ixpk= 1375, nxpk= 10, iat=1585,1571, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 111 VAL HN 110 TYR HN 4.00 (# 1379:10 Unique 1.76, 2.82 A) &rst ixpk= 1379, nxpk= 10, iat=1750,1729, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 108 ASN HD2- 110 TYR HN 4.00 (# 1380:10 Unique 1.95, 3.47 A) &rst ixpk= 1380, nxpk= 10, iat= -1,1729, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1709,1710, &end # # 0 AMB 10-2:1381 110 TYR HN 5.00 (# 1381:10 Single Ambig) &rst ixpk= 1381, nxpk= 10, iat= -1,1729, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1=1784,1785,1786,1721,1722, &end # # 109 GLU HN 110 TYR HN 3.00 (# 1382:10 Unique 1.77, 1.89 A) &rst ixpk= 1382, nxpk= 10, iat=1714,1729, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 108 ASN HD2+ 110 TYR HN 4.00 (# 1386:10 Unique 1.95, 3.47 A) &rst ixpk= 1386, nxpk= 10, iat= -1,1729, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1709,1710, &end # # 110 TYR HA 110 TYR HN 3.00 (# 1387:10 Unique 2.91, 2.94 A) &rst ixpk= 1387, nxpk= 10, iat=1731,1729, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 108 ASN HA 110 TYR HN 4.00 (# 1390:10 Unique 3.44, 3.79 A) &rst ixpk= 1390, nxpk= 10, iat=1702,1729, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 109 GLU HA 110 TYR HN 4.00 (# 1391:10 Unique 2.79, 2.96 A) &rst ixpk= 1391, nxpk= 10, iat=1716,1729, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 110 TYR HB- 110 TYR HN 3.00 (# 1392:10 Unique 3.01, 3.38 A) &rst ixpk= 1392, nxpk= 10, iat= -1,1729, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1733,1734, &end # # 110 TYR HB+ 110 TYR HN 3.00 (# 1393:10 Unique 3.01, 3.38 A) &rst ixpk= 1393, nxpk= 10, iat= -1,1729, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1733,1734, &end # # 109 GLU HG- 110 TYR HN 5.00 (# 1394:10 Unique 4.48, 5.10 A) &rst ixpk= 1394, nxpk= 10, iat= -1,1729, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1721,1722, &end # # 0 AMB 10-2:1395 110 TYR HN 4.00 (# 1395:10 Single Ambig) &rst ixpk= 1395, nxpk= 10, iat= -1,1729, r1= 1.30, r2= 1.80, r3= 5.23, r4= 5.73, igr1=1718,1719,2041,2042,2043, &end # # 14 LYS HN 15 ALA HN 4.00 (# 1396:10 Unique 2.89, 3.32 A) &rst ixpk= 1396, nxpk= 10, iat= 218, 240, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 96 VAL HB 15 ALA HN 5.00 (# 1397:10 Unique 2.19, 4.21 A) &rst ixpk= 1397, nxpk= 10, iat=1536, 240, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 15 ALA MB 15 ALA HN 4.00 (# 1398:10 Unique 2.39, 3.13 A) &rst ixpk= 1398, nxpk= 10, iat= -1, 240, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 244, 245, 246, &end # # 96 VAL MGX 15 ALA HN 5.00 (# 1399:10 Unique 1.89, 3.97 A) &rst ixpk= 1399, nxpk= 10, iat= -1, 240, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1538,1539,1540,1542,1543,1544, &end # # 96 VAL MGY 15 ALA HN 5.00 (# 1400:10 Unique 1.89, 3.97 A) &rst ixpk= 1400, nxpk= 10, iat= -1, 240, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1538,1539,1540,1542,1543,1544, &end # # 96 VAL HN 15 ALA HN 5.00 (# 1401:10 Unique 3.93, 4.23 A) &rst ixpk= 1401, nxpk= 10, iat=1532, 240, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:1402 15 ALA HN 4.00 (# 1402:10 Single Ambig) &rst ixpk= 1402, nxpk= 10, iat= -1, 240, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 242, 220, &end # # 55 ARG HA 56 ASP HN 4.00 (# 1404:10 Unique 3.64, 3.65 A) &rst ixpk= 1404, nxpk= 10, iat= 885, 907, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:1405 56 ASP HN 5.00 (# 1405:10 Single Ambig) &rst ixpk= 1405, nxpk= 10, iat= -1, 907, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 926, 927,1047,1048,1049,1051,1052,1053, &end # # 14 LYS HB+ 15 ALA HN 5.00 (# 1406:10 Unique 1.91, 2.79 A) &rst ixpk= 1406, nxpk= 10, iat= -1, 240, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 222, 223, &end # # 0 AMB 10-2:1408 106 PHE HN 5.00 (# 1408:10 Single Ambig) &rst ixpk= 1408, nxpk= 10, iat= -1,1665, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1700, 148, &end # # 0 AMB 10-2:1409 106 PHE HN 3.00 (# 1409:10 Single Ambig) &rst ixpk= 1409, nxpk= 10, iat= -1,1665, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1685,1655, &end # # 104 ASP HA 106 PHE HN 5.00 (# 1411:10 Unique 4.69, 4.88 A) &rst ixpk= 1411, nxpk= 10, iat=1645,1665, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 105 ALA HA 106 PHE HN 4.00 (# 1412:10 Unique 3.58, 3.61 A) &rst ixpk= 1412, nxpk= 10, iat=1657,1665, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 106 PHE HA 106 PHE HN 3.00 (# 1413:10 Unique 2.84, 2.91 A) &rst ixpk= 1413, nxpk= 10, iat=1667,1665, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:1414 106 PHE HN 4.00 (# 1414:10 Single Ambig) &rst ixpk= 1414, nxpk= 10, iat= -1,1665, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1631,1687, &end # # 103 THR HB 106 PHE HN 5.00 (# 1415:10 Unique 5.55, 5.95 A) &rst ixpk= 1415, nxpk= 10, iat=1633,1665, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 106 PHE HB- 106 PHE HN 3.00 (# 1416:10 Unique 2.11, 2.74 A) &rst ixpk= 1416, nxpk= 10, iat= -1,1665, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1669,1670, &end # # 106 PHE HB+ 106 PHE HN 3.00 (# 1417:10 Unique 2.11, 2.74 A) &rst ixpk= 1417, nxpk= 10, iat= -1,1665, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1669,1670, &end # # 0 AMB 10-2:1418 106 PHE HN 5.00 (# 1418:10 Single Ambig) &rst ixpk= 1418, nxpk= 10, iat= -1,1665, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1689,1690,1704,1705, &end # # 105 ALA MB 106 PHE HN 3.00 (# 1419:10 Unique 2.24, 3.41 A) &rst ixpk= 1419, nxpk= 10, iat= -1,1665, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1=1659,1660,1661, &end # # 60 ASP HN 61 GLN HN 3.00 (# 1420:10 Unique 1.76, 2.25 A) &rst ixpk= 1420, nxpk= 10, iat= 979, 991, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 62 LEU HN 61 GLN HN 3.00 (# 1421:10 Unique 1.88, 2.01 A) &rst ixpk= 1421, nxpk= 10, iat=1008, 991, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 59 GLN HE2- 61 GLN HN 5.00 (# 1422:10 Unique 4.09, 5.43 A) &rst ixpk= 1422, nxpk= 10, iat= -1, 991, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 974, 975, &end # # 58 TYR HA 61 GLN HN 4.00 (# 1424:10 Unique 3.25, 3.54 A) &rst ixpk= 1424, nxpk= 10, iat= 943, 991, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 60 ASP HA 61 GLN HN 4.00 (# 1426:10 Unique 3.07, 3.25 A) &rst ixpk= 1426, nxpk= 10, iat= 981, 991, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 61 GLN HA 61 GLN HN 3.00 (# 1427:10 Unique 2.86, 2.91 A) &rst ixpk= 1427, nxpk= 10, iat= 993, 991, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 59 GLN HA 61 GLN HN 4.00 (# 1428:10 Unique 3.54, 3.71 A) &rst ixpk= 1428, nxpk= 10, iat= 964, 991, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 58 TYR HB- 61 GLN HN 5.00 (# 1429:10 Unique 2.22, 3.62 A) &rst ixpk= 1429, nxpk= 10, iat= -1, 991, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 945, 946, &end # # 0 AMB 10-2:1430 61 GLN HN 4.00 (# 1430:10 Single Ambig) &rst ixpk= 1430, nxpk= 10, iat= -1, 991, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 983, 984, 983, 984, &end # # 58 TYR HB+ 61 GLN HN 5.00 (# 1431:10 Unique 2.22, 3.62 A) &rst ixpk= 1431, nxpk= 10, iat= -1, 991, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 945, 946, &end # # 0 AMB 10-2:1432 61 GLN HN 3.00 (# 1432:10 Single Ambig) &rst ixpk= 1432, nxpk= 10, iat= -1, 991, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 998, 999, 995, 996, &end # # 61 GLN HB- 61 GLN HN 3.00 (# 1433:10 Unique 2.43, 3.08 A) &rst ixpk= 1433, nxpk= 10, iat= -1, 991, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 995, 996, &end # # 62 LEU HB+ 61 GLN HN 5.00 (# 1434:10 Unique 4.50, 5.18 A) &rst ixpk= 1434, nxpk= 10, iat= -1, 991, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1012,1013, &end # # 57 LYS HN 56 ASP HN 3.00 (# 1435:10 Unique 2.58, 2.65 A) &rst ixpk= 1435, nxpk= 10, iat= 919, 907, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 55 ARG HN 56 ASP HN 4.00 (# 1436:10 Unique 2.78, 2.89 A) &rst ixpk= 1436, nxpk= 10, iat= 883, 907, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 58 TYR HN 56 ASP HN 5.00 (# 1438:10 Unique 4.02, 4.85 A) &rst ixpk= 1438, nxpk= 10, iat= 941, 907, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 55 ARG HE 56 ASP HN 4.00 (# 1439:10 Unique 3.02, 4.00 A) &rst ixpk= 1439, nxpk= 10, iat= 896, 907, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 56 ASP HA 56 ASP HN 3.00 (# 1440:10 Unique 2.71, 2.74 A) &rst ixpk= 1440, nxpk= 10, iat= 909, 907, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 53 GLU HA 56 ASP HN 4.00 (# 1441:10 Unique 3.62, 3.74 A) &rst ixpk= 1441, nxpk= 10, iat= 850, 907, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:1442 56 ASP HN 5.00 (# 1442:10 Single Ambig) &rst ixpk= 1442, nxpk= 10, iat= -1, 907, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 867, 868, 820, &end # # 57 LYS HE- 56 ASP HN 5.00 (# 1443:10 Unique 4.48, 5.54 A) &rst ixpk= 1443, nxpk= 10, iat= -1, 907, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 932, 933, &end # # 56 ASP HB+ 56 ASP HN 3.00 (# 1444:10 Unique 2.06, 2.52 A) &rst ixpk= 1444, nxpk= 10, iat= -1, 907, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 911, 912, &end # # 55 ARG HB- 56 ASP HN 3.00 (# 1445:10 Unique 2.09, 2.92 A) &rst ixpk= 1445, nxpk= 10, iat= -1, 907, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 887, 888, &end # # 52 ASN HA 56 ASP HN 5.00 (# 1448:10 Unique 3.86, 4.08 A) &rst ixpk= 1448, nxpk= 10, iat= 836, 907, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 57 LYS HA 56 ASP HN 5.00 (# 1449:10 Unique 4.98, 5.11 A) &rst ixpk= 1449, nxpk= 10, iat= 921, 907, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:1450 56 ASP HN 3.00 (# 1450:10 Single Ambig) &rst ixpk= 1450, nxpk= 10, iat= -1, 907, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 887, 888, 890, 891, &end # # 92 GLN HN 91 THR HN 3.00 (# 1451:10 Unique 1.83, 2.16 A) &rst ixpk= 1451, nxpk= 10, iat=1462,1448, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 18 ASN HD2+ 91 THR HN 4.00 (# 1452:10 Unique 3.72, 4.45 A) &rst ixpk= 1452, nxpk= 10, iat= -1,1448, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 302, 303, &end # # 91 THR HB 91 THR HN 5.00 (# 1454:10 Unique 3.51, 3.62 A) &rst ixpk= 1454, nxpk= 10, iat=1452,1448, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 91 THR HA 91 THR HN 4.00 (# 1455:10 Unique 2.85, 2.91 A) &rst ixpk= 1455, nxpk= 10, iat=1450,1448, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 90 ILE HA 91 THR HN 3.00 (# 1456:10 Unique 2.18, 2.23 A) &rst ixpk= 1456, nxpk= 10, iat=1431,1448, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 52 ASN HB+ 91 THR HN 5.00 (# 1457:10 Unique 2.76, 4.47 A) &rst ixpk= 1457, nxpk= 10, iat= -1,1448, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 838, 839, &end # # 0 AMB 10-2:1458 91 THR HN 5.00 (# 1458:10 Single Ambig) &rst ixpk= 1458, nxpk= 10, iat= -1,1448, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1= 890, 891,1433, 887, 888, &end # # 91 THR MG2 91 THR HN 3.00 (# 1459:10 Unique 1.91, 2.99 A) &rst ixpk= 1459, nxpk= 10, iat= -1,1448, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1=1454,1455,1456, &end # # 90 ILE QG2 91 THR HN 4.00 (# 1460:10 Unique 3.05, 4.38 A) &rst ixpk= 1460, nxpk= 10, iat= -1,1448, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1435,1436,1437, &end # # 52 ASN HA 91 THR HN 5.00 (# 1462:10 Unique 2.65, 3.51 A) &rst ixpk= 1462, nxpk= 10, iat= 836,1448, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:1463 125 HIS HN 3.00 (# 1463:10 Single Ambig) &rst ixpk= 1463, nxpk= 10, iat= -1,1983, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1985,1961, &end # # 124 ARG HN 125 HIS HN 3.00 (# 1464:10 Unique 1.86, 2.03 A) &rst ixpk= 1464, nxpk= 10, iat=1959,1983, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 116 VAL HN 125 HIS HN 4.00 (# 1465:10 Unique 2.95, 3.11 A) &rst ixpk= 1465, nxpk= 10, iat=1832,1983, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 126 PHE HN 125 HIS HN 5.00 (# 1467:10 Unique 4.29, 4.34 A) &rst ixpk= 1467, nxpk= 10, iat=2000,1983, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:1468 125 HIS HN 5.00 (# 1468:10 Single Ambig) &rst ixpk= 1468, nxpk= 10, iat= -1,1983, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1850,2002, &end # # 0 AMB 10-2:1469 125 HIS HN 5.00 (# 1469:10 Single Ambig) &rst ixpk= 1469, nxpk= 10, iat= -1,1983, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1834,1813, &end # # 123 LEU HA 125 HIS HN 4.00 (# 1470:10 Unique 3.60, 3.88 A) &rst ixpk= 1470, nxpk= 10, iat=1942,1983, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 125 HIS HB- 125 HIS HN 4.00 (# 1471:10 Unique 2.81, 3.36 A) &rst ixpk= 1471, nxpk= 10, iat= -1,1983, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1987,1988, &end # # 125 HIS HB+ 125 HIS HN 4.00 (# 1472:10 Unique 2.81, 3.36 A) &rst ixpk= 1472, nxpk= 10, iat= -1,1983, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1987,1988, &end # # 116 VAL HB 125 HIS HN 4.00 (# 1473:10 Unique 2.55, 2.99 A) &rst ixpk= 1473, nxpk= 10, iat=1836,1983, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 124 ARG HB+ 125 HIS HN 4.00 (# 1474:10 Unique 2.54, 3.12 A) &rst ixpk= 1474, nxpk= 10, iat= -1,1983, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1963,1964, &end # # 124 ARG HB- 125 HIS HN 4.00 (# 1475:10 Unique 2.54, 3.12 A) &rst ixpk= 1475, nxpk= 10, iat= -1,1983, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1963,1964, &end # # 0 AMB 10-2:1476 125 HIS HN 5.00 (# 1476:10 Single Ambig) &rst ixpk= 1476, nxpk= 10, iat= -1,1983, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 47, 48,1944,1945,2198,2199, &end # # 123 LEU HG 125 HIS HN 4.00 (# 1477:10 Unique 3.29, 3.93 A) &rst ixpk= 1477, nxpk= 10, iat=1947,1983, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:1478 125 HIS HN 5.00 (# 1478:10 Single Ambig) &rst ixpk= 1478, nxpk= 10, iat= -1,1983, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 52, 53, 54, 56, 57, 58,2275,2276,2277,2279, 2280,2281,2275,2276,2277,2279,2280,2281, &end # # 0 AMB 10-2:1479 125 HIS HN 3.00 (# 1479:10 Single Ambig) &rst ixpk= 1479, nxpk= 10, iat= -1,1983, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1=1838,1839,1840,1842,1843,1844,1949,1950,1951,1953, 1954,1955, &end # # 123 LEU MDY 125 HIS HN 3.00 (# 1480:10 Unique 1.95, 4.54 A) &rst ixpk= 1480, nxpk= 10, iat= -1,1983, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=1949,1950,1951,1953,1954,1955, &end # # 77 ASP HB+ 76 LEU HN 5.00 (# 1481:10 Unique 3.73, 5.07 A) &rst ixpk= 1481, nxpk= 10, iat= -1,1221, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1244,1245, &end # # 77 ASP HN 76 LEU HN 3.00 (# 1482:10 Unique 1.95, 2.60 A) &rst ixpk= 1482, nxpk= 10, iat=1240,1221, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 75 ASP HN 76 LEU HN 3.00 (# 1483:10 Unique 2.21, 2.47 A) &rst ixpk= 1483, nxpk= 10, iat=1209,1221, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:1488 76 LEU HN 5.00 (# 1488:10 Single Ambig) &rst ixpk= 1488, nxpk= 10, iat= -1,1221, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1223,1199, &end # # 72 SER HB- 76 LEU HN 5.00 (# 1489:10 Unique 4.19, 4.93 A) &rst ixpk= 1489, nxpk= 10, iat= -1,1221, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1175,1176, &end # # 75 ASP HB+ 76 LEU HN 5.00 (# 1490:10 Unique 2.43, 3.63 A) &rst ixpk= 1490, nxpk= 10, iat= -1,1221, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1213,1214, &end # # 75 ASP HB- 76 LEU HN 5.00 (# 1491:10 Unique 2.43, 3.63 A) &rst ixpk= 1491, nxpk= 10, iat= -1,1221, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1213,1214, &end # # 77 ASP HB- 76 LEU HN 5.00 (# 1492:10 Unique 3.73, 5.07 A) &rst ixpk= 1492, nxpk= 10, iat= -1,1221, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1244,1245, &end # # 0 AMB 10-2:1493 76 LEU HN 5.00 (# 1493:10 Single Ambig) &rst ixpk= 1493, nxpk= 10, iat= -1,1221, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1140,1141,1186,1187, &end # # 76 LEU HB+ 76 LEU HN 3.00 (# 1494:10 Unique 1.99, 2.70 A) &rst ixpk= 1494, nxpk= 10, iat= -1,1221, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1225,1226, &end # # 76 LEU HG 76 LEU HN 4.00 (# 1495:10 Unique 2.92, 3.45 A) &rst ixpk= 1495, nxpk= 10, iat=1228,1221, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 76 LEU HB- 76 LEU HN 3.00 (# 1496:10 Unique 1.99, 2.70 A) &rst ixpk= 1496, nxpk= 10, iat= -1,1221, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1225,1226, &end # # 76 LEU MDY 76 LEU HN 4.00 (# 1497:10 Unique 2.67, 4.75 A) &rst ixpk= 1497, nxpk= 10, iat= -1,1221, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1230,1231,1232,1234,1235,1236, &end # # 76 LEU MDX 76 LEU HN 4.00 (# 1498:10 Unique 2.67, 4.75 A) &rst ixpk= 1498, nxpk= 10, iat= -1,1221, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1230,1231,1232,1234,1235,1236, &end # # 24 GLU HN 25 GLN HN 3.00 (# 1500:10 Unique 2.46, 2.81 A) &rst ixpk= 1500, nxpk= 10, iat= 383, 398, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 26 LEU HN 25 GLN HN 3.00 (# 1501:10 Unique 2.39, 2.41 A) &rst ixpk= 1501, nxpk= 10, iat= 415, 398, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 22 THR HB 25 GLN HN 5.00 (# 1503:10 Unique 2.75, 3.33 A) &rst ixpk= 1503, nxpk= 10, iat= 349, 398, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 25 GLN HA 25 GLN HN 3.00 (# 1504:10 Unique 2.83, 2.84 A) &rst ixpk= 1504, nxpk= 10, iat= 400, 398, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 24 GLU HA 25 GLN HN 4.00 (# 1505:10 Unique 3.60, 3.63 A) &rst ixpk= 1505, nxpk= 10, iat= 385, 398, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 25 GLN HG- 25 GLN HN 4.00 (# 1506:10 Unique 2.59, 3.44 A) &rst ixpk= 1506, nxpk= 10, iat= -1, 398, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 405, 406, &end # # 0 AMB 10-2:1507 25 GLN HN 3.00 (# 1507:10 Single Ambig) &rst ixpk= 1507, nxpk= 10, iat= -1, 398, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 390, 391, 402, 403, &end # # 25 GLN HB+ 25 GLN HN 3.00 (# 1508:10 Unique 2.07, 2.86 A) &rst ixpk= 1508, nxpk= 10, iat= -1, 398, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 402, 403, &end # # 24 GLU HB+ 25 GLN HN 4.00 (# 1509:10 Unique 3.30, 3.74 A) &rst ixpk= 1509, nxpk= 10, iat= -1, 398, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 387, 388, &end # # 0 AMB 10-2:1510 25 GLN HN 4.00 (# 1510:10 Single Ambig) &rst ixpk= 1510, nxpk= 10, iat= -1, 398, r1= 1.30, r2= 1.80, r3= 5.23, r4= 5.73, igr1= 419, 420, 422, 363, 364, &end # # 22 THR MG2 25 GLN HN 5.00 (# 1511:10 Unique 5.05, 5.66 A) &rst ixpk= 1511, nxpk= 10, iat= -1, 398, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 351, 352, 353, &end # # 21 VAL MGY 25 GLN HN 5.00 (# 1512:10 Unique 3.34, 5.73 A) &rst ixpk= 1512, nxpk= 10, iat= -1, 398, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 335, 336, 337, 339, 340, 341, &end # # 27 ILE HN 25 GLN HN 5.00 (# 1513:10 Unique 3.91, 4.09 A) &rst ixpk= 1513, nxpk= 10, iat= 434, 398, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 110 TYR HN 108 ASN HD2- 5.00 (# 1515:10 Unique 1.95, 3.47 A) &rst ixpk= 1515, nxpk= 10, iat=1729, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1709,1710, &end # # 108 ASN HB+ 108 ASN HD2- 4.00 (# 1517:10 Unique 2.11, 3.35 A) &rst ixpk= 1517, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1704,1705, igr2=1709,1710, &end # # 69 MET ME 108 ASN HD2- 3.00 (# 1518:10 Unique 1.90, 3.30 A) &rst ixpk= 1518, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=1127,1128,1129, igr2=1709,1710, &end # # 108 ASN HB- 108 ASN HD2- 4.00 (# 1519:10 Unique 2.11, 3.35 A) &rst ixpk= 1519, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1704,1705, igr2=1709,1710, &end # # 111 VAL MGX 108 ASN HD2+ 4.00 (# 1521:10 Unique 1.95, 4.97 A) &rst ixpk= 1521, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1756,1757,1758,1760,1761,1762, igr2=1709,1710, &end # # 110 TYR HN 108 ASN HD2+ 5.00 (# 1522:10 Unique 1.95, 3.47 A) &rst ixpk= 1522, nxpk= 10, iat=1729, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1709,1710, &end # # 108 ASN HB+ 108 ASN HD2+ 4.00 (# 1524:10 Unique 2.11, 3.35 A) &rst ixpk= 1524, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1704,1705, igr2=1709,1710, &end # # 0 AMB 10-2:1525 0 AMB 10-1:1525 3.00 (# 1525:10 Double Ambig) &rst ixpk= 1525, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1=1127,1128,1129,1120,1121, igr2=1709,1710,1709,1710, &end # # 108 ASN HB- 108 ASN HD2+ 4.00 (# 1526:10 Unique 2.11, 3.35 A) &rst ixpk= 1526, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1704,1705, igr2=1709,1710, &end # # 103 THR MG2 108 ASN HD2+ 5.00 (# 1527:10 Unique 3.14, 5.88 A) &rst ixpk= 1527, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1635,1636,1637, igr2=1709,1710, &end # # 111 VAL MGX 108 ASN HD2- 4.00 (# 1529:10 Unique 1.95, 4.97 A) &rst ixpk= 1529, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1756,1757,1758,1760,1761,1762, igr2=1709,1710, &end # # 36 PHE HB+ 108 ASN HD2- 5.00 (# 1530:10 Unique 1.93, 4.04 A) &rst ixpk= 1530, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 584, 585, igr2=1709,1710, &end # # 103 THR MG2 108 ASN HD2+ 5.00 (# 1531:10 Unique 3.14, 5.88 A) &rst ixpk= 1531, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1635,1636,1637, igr2=1709,1710, &end # # 108 ASN HD2+ 108 ASN HN 5.00 (# 1533:10 Unique 4.20, 5.08 A) &rst ixpk= 1533, nxpk= 10, iat= -1,1700, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1709,1710, &end # # 106 PHE HN 0 AMB 10-1:1534 4.00 (# 1534:10 Single Ambig) &rst ixpk= 1534, nxpk= 10, iat=1665, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1700, 148, &end # # 109 GLU HN 108 ASN HN 5.00 (# 1535:10 Unique 4.25, 4.52 A) &rst ixpk= 1535, nxpk= 10, iat=1714,1700, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 108 ASN HA 108 ASN HN 3.00 (# 1539:10 Unique 2.52, 2.61 A) &rst ixpk= 1539, nxpk= 10, iat=1702,1700, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:1540 108 ASN HN 5.00 (# 1540:10 Single Ambig) &rst ixpk= 1540, nxpk= 10, iat= -1,1700, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1667,1716, &end # # 103 THR HA 108 ASN HN 3.00 (# 1541:10 Unique 1.65, 1.83 A) &rst ixpk= 1541, nxpk= 10, iat=1631,1700, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 103 THR HB 108 ASN HN 5.00 (# 1542:10 Unique 3.16, 4.13 A) &rst ixpk= 1542, nxpk= 10, iat=1633,1700, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 106 PHE HB- 108 ASN HN 4.00 (# 1543:10 Unique 2.67, 3.95 A) &rst ixpk= 1543, nxpk= 10, iat= -1,1700, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1669,1670, &end # # 106 PHE HB+ 108 ASN HN 4.00 (# 1544:10 Unique 2.67, 3.95 A) &rst ixpk= 1544, nxpk= 10, iat= -1,1700, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1669,1670, &end # # 108 ASN HB+ 108 ASN HN 3.00 (# 1545:10 Unique 2.03, 2.67 A) &rst ixpk= 1545, nxpk= 10, iat= -1,1700, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1704,1705, &end # # 108 ASN HB- 108 ASN HN 3.00 (# 1546:10 Unique 2.03, 2.67 A) &rst ixpk= 1546, nxpk= 10, iat= -1,1700, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1704,1705, &end # # 0 AMB 10-2:1547 0 AMB 10-1:1547 3.00 (# 1547:10 Double Ambig) &rst ixpk= 1547, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, igr1=1635,1636,1637,1614,1615, igr2=1700, 148, &end # # 8 PRO HG+ 9 GLU HN 4.00 (# 1548:10 Unique 2.20, 3.06 A) &rst ixpk= 1548, nxpk= 10, iat= -1, 148, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 138, 139, &end # # 10 LEU HN 9 GLU HN 5.00 (# 1549:10 Unique 2.60, 3.36 A) &rst ixpk= 1549, nxpk= 10, iat= 163, 148, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 8 PRO HA 9 GLU HN 4.00 (# 1550:10 Unique 3.49, 3.53 A) &rst ixpk= 1550, nxpk= 10, iat= 144, 148, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 9 GLU HA 9 GLU HN 3.00 (# 1551:10 Unique 2.80, 2.87 A) &rst ixpk= 1551, nxpk= 10, iat= 150, 148, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 9 GLU HG+ 9 GLU HN 4.00 (# 1552:10 Unique 2.35, 3.56 A) &rst ixpk= 1552, nxpk= 10, iat= -1, 148, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 155, 156, &end # # 0 AMB 10-2:1553 9 GLU HN 3.00 (# 1553:10 Single Ambig) &rst ixpk= 1553, nxpk= 10, iat= -1, 148, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 141, 142, 155, 156, &end # # 9 GLU HB- 9 GLU HN 3.00 (# 1554:10 Unique 2.51, 3.43 A) &rst ixpk= 1554, nxpk= 10, iat= -1, 148, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 152, 153, &end # # 9 GLU HB+ 9 GLU HN 3.00 (# 1555:10 Unique 2.51, 3.43 A) &rst ixpk= 1555, nxpk= 10, iat= -1, 148, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 152, 153, &end # # 0 AMB 10-2:1556 9 GLU HN 3.00 (# 1556:10 Single Ambig) &rst ixpk= 1556, nxpk= 10, iat= -1, 148, r1= 1.30, r2= 1.80, r3= 3.92, r4= 4.42, igr1= 141, 142,1659,1660,1661, &end # # 8 PRO HG- 9 GLU HN 5.00 (# 1557:10 Unique 2.20, 3.06 A) &rst ixpk= 1557, nxpk= 10, iat= -1, 148, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 138, 139, &end # # 101 ALA MB 11 THR HN 5.00 (# 1560:10 Unique 2.47, 3.72 A) &rst ixpk= 1560, nxpk= 10, iat= -1, 182, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1604,1605,1606, &end # # 11 THR HA 11 THR HN 4.00 (# 1561:10 Unique 2.92, 2.93 A) &rst ixpk= 1561, nxpk= 10, iat= 184, 182, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:1562 11 THR HN 5.00 (# 1562:10 Single Ambig) &rst ixpk= 1562, nxpk= 10, iat= -1, 182, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 186, 198, 199, &end # # 10 LEU MDY 11 THR HN 5.00 (# 1563:10 Unique 4.00, 5.89 A) &rst ixpk= 1563, nxpk= 10, iat= -1, 182, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 172, 173, 174, 176, 177, 178, &end # # 49 PRO HD+ 50 GLN HN 4.00 (# 1566:10 Unique 2.25, 2.96 A) &rst ixpk= 1566, nxpk= 10, iat= -1, 801, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 788, 789, &end # # 0 AMB 10-2:1567 50 GLN HN 5.00 (# 1567:10 Single Ambig) &rst ixpk= 1567, nxpk= 10, iat= -1, 801, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 855, 856, 749, 750, &end # # 0 AMB 10-2:1568 50 GLN HN 4.00 (# 1568:10 Single Ambig) &rst ixpk= 1568, nxpk= 10, iat= -1, 801, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 791, 792, 822, &end # # 19 GLY HN 20 GLU HN 5.00 (# 1570:10 Unique 3.26, 3.83 A) &rst ixpk= 1570, nxpk= 10, iat= 307, 314, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 19 GLY HA- 20 GLU HN 3.00 (# 1571:10 Unique 2.21, 2.72 A) &rst ixpk= 1571, nxpk= 10, iat= -1, 314, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 309, 310, &end # # 20 GLU HG- 20 GLU HN 4.00 (# 1573:10 Unique 1.92, 3.82 A) &rst ixpk= 1573, nxpk= 10, iat= -1, 314, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 321, 322, &end # # 20 GLU HB+ 20 GLU HN 3.00 (# 1574:10 Unique 2.03, 2.97 A) &rst ixpk= 1574, nxpk= 10, iat= -1, 314, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 318, 319, &end # # 21 VAL HN 20 GLU HN 5.00 (# 1575:10 Unique 2.44, 4.20 A) &rst ixpk= 1575, nxpk= 10, iat= 329, 314, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 19 GLY HA+ 20 GLU HN 3.00 (# 1577:10 Unique 2.21, 2.72 A) &rst ixpk= 1577, nxpk= 10, iat= -1, 314, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 309, 310, &end # # 20 GLU HA 20 GLU HN 4.00 (# 1578:10 Unique 2.18, 2.67 A) &rst ixpk= 1578, nxpk= 10, iat= 316, 314, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 20 GLU HG+ 20 GLU HN 5.00 (# 1579:10 Unique 1.92, 3.82 A) &rst ixpk= 1579, nxpk= 10, iat= -1, 314, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 321, 322, &end # # 20 GLU HB- 20 GLU HN 3.00 (# 1580:10 Unique 2.03, 2.97 A) &rst ixpk= 1580, nxpk= 10, iat= -1, 314, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 318, 319, &end # # 10 LEU MDY 11 THR HN 5.00 (# 1585:10 Unique 4.00, 5.89 A) &rst ixpk= 1585, nxpk= 10, iat= -1, 182, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 172, 173, 174, 176, 177, 178, &end # # 11 THR MG2 11 THR HN 4.00 (# 1587:10 Unique 1.92, 3.01 A) &rst ixpk= 1587, nxpk= 10, iat= -1, 182, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 188, 189, 190, &end # # 102 LEU MDX 11 THR HN 4.00 (# 1588:10 Unique 2.90, 5.83 A) &rst ixpk= 1588, nxpk= 10, iat= -1, 182, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1619,1620,1621,1623,1624,1625, &end # # 100 HIS HD2 11 THR HN 5.00 (# 1589:10 Unique 5.50, 8.00 A) &rst ixpk= 1589, nxpk= 10, iat=1596, 182, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 10 LEU HA 11 THR HN 3.00 (# 1590:10 Unique 2.20, 2.34 A) &rst ixpk= 1590, nxpk= 10, iat= 165, 182, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 23 ARG HN 24 GLU HN 3.00 (# 1593:10 Unique 2.69, 2.95 A) &rst ixpk= 1593, nxpk= 10, iat= 359, 383, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 26 LEU HN 24 GLU HN 5.00 (# 1594:10 Unique 3.43, 3.70 A) &rst ixpk= 1594, nxpk= 10, iat= 415, 383, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 25 GLN HN 24 GLU HN 3.00 (# 1595:10 Unique 2.46, 2.81 A) &rst ixpk= 1595, nxpk= 10, iat= 398, 383, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 22 THR HA 24 GLU HN 4.00 (# 1596:10 Unique 3.89, 4.26 A) &rst ixpk= 1596, nxpk= 10, iat= 347, 383, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 22 THR HB 24 GLU HN 3.00 (# 1597:10 Unique 2.32, 2.57 A) &rst ixpk= 1597, nxpk= 10, iat= 349, 383, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 24 GLU HA 24 GLU HN 3.00 (# 1599:10 Unique 2.66, 2.74 A) &rst ixpk= 1599, nxpk= 10, iat= 385, 383, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 24 GLU HG- 24 GLU HN 4.00 (# 1600:10 Unique 1.93, 2.64 A) &rst ixpk= 1600, nxpk= 10, iat= -1, 383, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 390, 391, &end # # 24 GLU HG+ 24 GLU HN 4.00 (# 1601:10 Unique 1.93, 2.64 A) &rst ixpk= 1601, nxpk= 10, iat= -1, 383, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 390, 391, &end # # 24 GLU HB- 24 GLU HN 3.00 (# 1602:10 Unique 2.40, 3.06 A) &rst ixpk= 1602, nxpk= 10, iat= -1, 383, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 387, 388, &end # # 24 GLU HB+ 24 GLU HN 3.00 (# 1603:10 Unique 2.40, 3.06 A) &rst ixpk= 1603, nxpk= 10, iat= -1, 383, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 387, 388, &end # # 23 ARG HB+ 24 GLU HN 4.00 (# 1604:10 Unique 2.67, 3.84 A) &rst ixpk= 1604, nxpk= 10, iat= -1, 383, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 363, 364, &end # # 23 ARG HG- 24 GLU HN 4.00 (# 1605:10 Unique 1.91, 2.61 A) &rst ixpk= 1605, nxpk= 10, iat= -1, 383, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 366, 367, &end # # 27 ILE HG1- 24 GLU HN 5.00 (# 1606:10 Unique 4.38, 4.89 A) &rst ixpk= 1606, nxpk= 10, iat= -1, 383, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 444, 445, &end # # 22 THR MG2 24 GLU HN 4.00 (# 1607:10 Unique 3.62, 4.80 A) &rst ixpk= 1607, nxpk= 10, iat= -1, 383, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 351, 352, 353, &end # # 0 AMB 10-2:1608 24 GLU HN 5.00 (# 1608:10 Single Ambig) &rst ixpk= 1608, nxpk= 10, iat= -1, 383, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 447, 448, 449, 335, 336, 337, 339, 340, 341, &end # # 52 ASN HN 50 GLN HN 4.00 (# 1609:10 Unique 4.00, 4.08 A) &rst ixpk= 1609, nxpk= 10, iat= 834, 801, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 51 VAL HN 50 GLN HN 3.00 (# 1610:10 Unique 2.35, 2.47 A) &rst ixpk= 1610, nxpk= 10, iat= 818, 801, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 47 ALA HA 50 GLN HN 4.00 (# 1611:10 Unique 2.96, 3.01 A) &rst ixpk= 1611, nxpk= 10, iat= 762, 801, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 48 MET HA 50 GLN HN 5.00 (# 1612:10 Unique 4.33, 4.52 A) &rst ixpk= 1612, nxpk= 10, iat= 772, 801, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 49 PRO HA 50 GLN HN 4.00 (# 1613:10 Unique 3.44, 3.47 A) &rst ixpk= 1613, nxpk= 10, iat= 797, 801, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 50 GLN HA 50 GLN HN 3.00 (# 1614:10 Unique 2.79, 2.82 A) &rst ixpk= 1614, nxpk= 10, iat= 803, 801, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 49 PRO HD- 50 GLN HN 4.00 (# 1615:10 Unique 2.25, 2.96 A) &rst ixpk= 1615, nxpk= 10, iat= -1, 801, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 788, 789, &end # # 49 PRO HB- 50 GLN HN 4.00 (# 1616:10 Unique 3.20, 3.83 A) &rst ixpk= 1616, nxpk= 10, iat= -1, 801, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 794, 795, &end # # 0 AMB 10-2:1617 50 GLN HN 3.00 (# 1617:10 Single Ambig) &rst ixpk= 1617, nxpk= 10, iat= -1, 801, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 808, 809, 805, 806, &end # # 50 GLN HB+ 50 GLN HN 3.00 (# 1618:10 Unique 2.23, 2.96 A) &rst ixpk= 1618, nxpk= 10, iat= -1, 801, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 805, 806, &end # # 49 PRO HB+ 50 GLN HN 4.00 (# 1619:10 Unique 3.20, 3.83 A) &rst ixpk= 1619, nxpk= 10, iat= -1, 801, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 794, 795, &end # # 51 VAL MGY 50 GLN HN 5.00 (# 1620:10 Unique 4.59, 6.16 A) &rst ixpk= 1620, nxpk= 10, iat= -1, 801, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 824, 825, 826, 828, 829, 830, &end # # 57 LYS HN 58 TYR HN 3.00 (# 1624:10 Unique 2.42, 2.82 A) &rst ixpk= 1624, nxpk= 10, iat= 919, 941, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 56 ASP HN 58 TYR HN 5.00 (# 1625:10 Unique 4.02, 4.85 A) &rst ixpk= 1625, nxpk= 10, iat= 907, 941, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 59 GLN HN 58 TYR HN 3.00 (# 1626:10 Unique 1.92, 2.64 A) &rst ixpk= 1626, nxpk= 10, iat= 962, 941, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 58 TYR HA 58 TYR HN 3.00 (# 1628:10 Unique 2.92, 2.94 A) &rst ixpk= 1628, nxpk= 10, iat= 943, 941, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 54 PHE HA 58 TYR HN 5.00 (# 1629:10 Unique 3.60, 4.41 A) &rst ixpk= 1629, nxpk= 10, iat= 865, 941, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 57 LYS HA 58 TYR HN 4.00 (# 1630:10 Unique 3.58, 3.63 A) &rst ixpk= 1630, nxpk= 10, iat= 921, 941, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 55 ARG HA 58 TYR HN 5.00 (# 1631:10 Unique 3.24, 3.75 A) &rst ixpk= 1631, nxpk= 10, iat= 885, 941, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 58 TYR HB- 58 TYR HN 3.00 (# 1632:10 Unique 2.19, 3.24 A) &rst ixpk= 1632, nxpk= 10, iat= -1, 941, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 945, 946, &end # # 58 TYR HB+ 58 TYR HN 3.00 (# 1633:10 Unique 2.19, 3.24 A) &rst ixpk= 1633, nxpk= 10, iat= -1, 941, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 945, 946, &end # # 0 AMB 10-2:1634 58 TYR HN 4.00 (# 1634:10 Single Ambig) &rst ixpk= 1634, nxpk= 10, iat= -1, 941, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 966, 967, 969, 970, &end # # 0 AMB 10-2:1635 58 TYR HN 5.00 (# 1635:10 Single Ambig) &rst ixpk= 1635, nxpk= 10, iat= -1, 941, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 966, 967,2161,2162, &end # # 57 LYS HB- 58 TYR HN 4.00 (# 1636:10 Unique 2.24, 2.86 A) &rst ixpk= 1636, nxpk= 10, iat= -1, 941, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 923, 924, &end # # 57 LYS HB+ 58 TYR HN 3.00 (# 1637:10 Unique 2.24, 2.86 A) &rst ixpk= 1637, nxpk= 10, iat= -1, 941, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 923, 924, &end # # 0 AMB 10-2:1638 58 TYR HN 5.00 (# 1638:10 Single Ambig) &rst ixpk= 1638, nxpk= 10, iat= -1, 941, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 926, 927,1047,1048,1049,1051,1052,1053, &end # # 0 AMB 10-2:1639 58 TYR HN 5.00 (# 1639:10 Single Ambig) &rst ixpk= 1639, nxpk= 10, iat= -1, 941, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 926, 927,1017,1018,1019,1021,1022,1023, &end # # 146 GLU HN 147 THR HN 3.00 (# 1643:10 Unique 1.85, 2.19 A) &rst ixpk= 1643, nxpk= 10, iat=2314,2329, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 147 THR HA 147 THR HN 3.00 (# 1648:10 Unique 2.79, 2.90 A) &rst ixpk= 1648, nxpk= 10, iat=2331,2329, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:1649 147 THR HN 4.00 (# 1649:10 Single Ambig) &rst ixpk= 1649, nxpk= 10, iat= -1,2329, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=2316,2306, &end # # 144 LEU HA 147 THR HN 5.00 (# 1650:10 Unique 3.18, 3.42 A) &rst ixpk= 1650, nxpk= 10, iat=2287,2329, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 146 GLU HG+ 147 THR HN 5.00 (# 1651:10 Unique 3.12, 4.55 A) &rst ixpk= 1651, nxpk= 10, iat= -1,2329, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=2321,2322, &end # # 146 GLU HB- 147 THR HN 4.00 (# 1652:10 Unique 2.62, 3.97 A) &rst ixpk= 1652, nxpk= 10, iat= -1,2329, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=2318,2319, &end # # 0 AMB 10-2:1653 147 THR HN 5.00 (# 1653:10 Single Ambig) &rst ixpk= 1653, nxpk= 10, iat= -1,2329, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1=2308,2309,2310,2289,2290, &end # # 147 THR MG2 147 THR HN 4.00 (# 1654:10 Unique 2.68, 4.21 A) &rst ixpk= 1654, nxpk= 10, iat= -1,2329, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=2335,2336,2337, &end # # 56 ASP HA 58 TYR HN 5.00 (# 1656:10 Unique 4.34, 4.75 A) &rst ixpk= 1656, nxpk= 10, iat= 909, 941, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 87 GLU HA 88 HIS HN 4.00 (# 1660:10 Unique 3.10, 3.46 A) &rst ixpk= 1660, nxpk= 10, iat=1387,1400, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 18 ASN HB+ 18 ASN HN 5.00 (# 1662:10 Unique 3.21, 3.74 A) &rst ixpk= 1662, nxpk= 10, iat= -1, 293, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 297, 298, &end # # 88 HIS HE1 88 HIS HN 5.00 (# 1668:10 Unique 5.04, 5.14 A) &rst ixpk= 1668, nxpk= 10, iat=1410,1400, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 89 ASP HN 88 HIS HN 3.00 (# 1669:10 Unique 1.88, 2.36 A) &rst ixpk= 1669, nxpk= 10, iat=1417,1400, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 88 HIS HA 88 HIS HN 4.00 (# 1670:10 Unique 2.80, 2.86 A) &rst ixpk= 1670, nxpk= 10, iat=1402,1400, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:1671 88 HIS HN 4.00 (# 1671:10 Single Ambig) &rst ixpk= 1671, nxpk= 10, iat= -1,1400, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1377,1419,1353, &end # # 88 HIS HB- 88 HIS HN 4.00 (# 1672:10 Unique 2.28, 3.03 A) &rst ixpk= 1672, nxpk= 10, iat= -1,1400, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1404,1405, &end # # 87 GLU HB- 88 HIS HN 4.00 (# 1673:10 Unique 2.86, 3.71 A) &rst ixpk= 1673, nxpk= 10, iat= -1,1400, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1389,1390, &end # # 87 GLU HB+ 88 HIS HN 4.00 (# 1674:10 Unique 2.86, 3.71 A) &rst ixpk= 1674, nxpk= 10, iat= -1,1400, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1389,1390, &end # # 0 AMB 10-2:1675 88 HIS HN 5.00 (# 1675:10 Single Ambig) &rst ixpk= 1675, nxpk= 10, iat= -1,1400, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1=1357,1358,1359,1379,1380,1381, 781, 782, 783, &end # # 87 GLU HN 88 HIS HN 3.00 (# 1676:10 Unique 2.00, 2.24 A) &rst ixpk= 1676, nxpk= 10, iat=1385,1400, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 88 HIS HB+ 88 HIS HN 4.00 (# 1677:10 Unique 2.28, 3.03 A) &rst ixpk= 1677, nxpk= 10, iat= -1,1400, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1404,1405, &end # # 19 GLY HN 18 ASN HN 4.00 (# 1678:10 Unique 2.67, 3.08 A) &rst ixpk= 1678, nxpk= 10, iat= 307, 293, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 17 LEU HA 18 ASN HN 3.00 (# 1679:10 Unique 2.18, 2.21 A) &rst ixpk= 1679, nxpk= 10, iat= 276, 293, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 18 ASN HA 18 ASN HN 3.00 (# 1681:10 Unique 2.17, 2.20 A) &rst ixpk= 1681, nxpk= 10, iat= 295, 293, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 18 ASN HB- 18 ASN HN 5.00 (# 1682:10 Unique 3.21, 3.74 A) &rst ixpk= 1682, nxpk= 10, iat= -1, 293, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 297, 298, &end # # 0 AMB 10-2:1683 18 ASN HN 4.00 (# 1683:10 Single Ambig) &rst ixpk= 1683, nxpk= 10, iat= -1, 293, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 278, 279, 281, &end # # 17 LEU MDY 18 ASN HN 4.00 (# 1684:10 Unique 1.97, 4.86 A) &rst ixpk= 1684, nxpk= 10, iat= -1, 293, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 283, 284, 285, 287, 288, 289, &end # # 17 LEU HB- 18 ASN HN 5.00 (# 1685:10 Unique 3.04, 3.95 A) &rst ixpk= 1685, nxpk= 10, iat= -1, 293, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 278, 279, &end # # 91 THR HA 18 ASN HD2+ 4.00 (# 1687:10 Unique 1.86, 2.63 A) &rst ixpk= 1687, nxpk= 10, iat=1450, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 302, 303, &end # # 18 ASN HB- 18 ASN HD2+ 4.00 (# 1688:10 Unique 2.11, 3.22 A) &rst ixpk= 1688, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 297, 298, igr2= 302, 303, &end # # 94 ILE HG1+ 18 ASN HD2+ 5.00 (# 1689:10 Unique 2.04, 4.49 A) &rst ixpk= 1689, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1503,1504, igr2= 302, 303, &end # # 0 AMB 10-2:1690 0 AMB 10-1:1690 4.00 (# 1690:10 Double Ambig) &rst ixpk= 1690, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.27, r4= 7.77, igr1=1506,1507,1508, 283, 284, 285, 287, 288, 289, igr2= 302, 303, 302, 303, &end # # 0 AMB 10-2:1691 0 AMB 10-1:1691 5.00 (# 1691:10 Double Ambig) &rst ixpk= 1691, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 295,1452, igr2= 302, 303, 302, 303, &end # # 18 ASN HB+ 18 ASN HD2+ 4.00 (# 1692:10 Unique 2.11, 3.22 A) &rst ixpk= 1692, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 297, 298, igr2= 302, 303, &end # # 0 AMB 10-2:1695 18 ASN HD2- 5.00 (# 1695:10 Single Ambig) &rst ixpk= 1695, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 295,1452, igr2= 302, 303, &end # # 91 THR HA 18 ASN HD2- 3.00 (# 1696:10 Unique 1.86, 2.63 A) &rst ixpk= 1696, nxpk= 10, iat=1450, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2= 302, 303, &end # # 18 ASN HB- 18 ASN HD2- 4.00 (# 1697:10 Unique 2.11, 3.22 A) &rst ixpk= 1697, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 297, 298, igr2= 302, 303, &end # # 18 ASN HB+ 18 ASN HD2- 4.00 (# 1698:10 Unique 2.11, 3.22 A) &rst ixpk= 1698, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 297, 298, igr2= 302, 303, &end # # 94 ILE HG1+ 18 ASN HD2- 5.00 (# 1699:10 Unique 2.04, 4.49 A) &rst ixpk= 1699, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1503,1504, igr2= 302, 303, &end # # 0 AMB 10-2:1700 18 ASN HD2- 4.00 (# 1700:10 Single Ambig) &rst ixpk= 1700, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.48, r4= 6.98, igr1=1506,1507,1508, 283, 284, 285, 287, 288, 289, igr2= 302, 303, &end # # 90 ILE QG2 18 ASN HD2- 5.00 (# 1701:10 Unique 2.36, 5.20 A) &rst ixpk= 1701, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1435,1436,1437, igr2= 302, 303, &end # # 100 HIS HD2 100 HIS HN 4.00 (# 1704:10 Unique 2.35, 3.38 A) &rst ixpk= 1704, nxpk= 10, iat=1596,1583, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 100 HIS HB+ 100 HIS HN 4.00 (# 1705:10 Unique 2.94, 3.78 A) &rst ixpk= 1705, nxpk= 10, iat= -1,1583, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1587,1588, &end # # 99 ASP HB- 100 HIS HN 5.00 (# 1706:10 Unique 2.10, 3.16 A) &rst ixpk= 1706, nxpk= 10, iat= -1,1583, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1575,1576, &end # # 101 ALA MB 100 HIS HN 5.00 (# 1708:10 Unique 4.26, 5.53 A) &rst ixpk= 1708, nxpk= 10, iat= -1,1583, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1604,1605,1606, &end # # 99 ASP HN 100 HIS HN 3.00 (# 1709:10 Unique 1.80, 2.34 A) &rst ixpk= 1709, nxpk= 10, iat=1571,1583, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 101 ALA HN 100 HIS HN 4.00 (# 1710:10 Unique 2.52, 3.00 A) &rst ixpk= 1710, nxpk= 10, iat=1600,1583, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 100 HIS HA 100 HIS HN 3.00 (# 1711:10 Unique 2.19, 2.28 A) &rst ixpk= 1711, nxpk= 10, iat=1585,1583, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:1712 100 HIS HN 5.00 (# 1712:10 Single Ambig) &rst ixpk= 1712, nxpk= 10, iat= -1,1583, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 198, 199,1602, &end # # 0 AMB 10-2:1713 100 HIS HN 5.00 (# 1713:10 Single Ambig) &rst ixpk= 1713, nxpk= 10, iat= -1,1583, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1591,1562,1524, &end # # 100 HIS HB- 100 HIS HN 4.00 (# 1715:10 Unique 2.94, 3.78 A) &rst ixpk= 1715, nxpk= 10, iat= -1,1583, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1587,1588, &end # # 98 SER HA 98 SER HN 4.00 (# 1716:10 Unique 2.21, 2.70 A) &rst ixpk= 1716, nxpk= 10, iat=1562,1560, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 123 LEU HN 4 ARG HN 5.00 (# 1718:10 Unique 3.44, 4.01 A) &rst ixpk= 1718, nxpk= 10, iat=1940, 62, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 5 GLN HN 4 ARG HN 4.00 (# 1719:10 Unique 1.77, 2.58 A) &rst ixpk= 1719, nxpk= 10, iat= 86, 62, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 3 LEU HA 4 ARG HN 3.00 (# 1720:10 Unique 2.23, 2.49 A) &rst ixpk= 1720, nxpk= 10, iat= 45, 62, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 4 ARG HA 4 ARG HN 3.00 (# 1721:10 Unique 2.16, 2.23 A) &rst ixpk= 1721, nxpk= 10, iat= 64, 62, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:1722 4 ARG HN 5.00 (# 1722:10 Single Ambig) &rst ixpk= 1722, nxpk= 10, iat= -1, 62, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 72, 73, 72, 73, &end # # 4 ARG HB- 4 ARG HN 4.00 (# 1723:10 Unique 2.92, 3.76 A) &rst ixpk= 1723, nxpk= 10, iat= -1, 62, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 66, 67, &end # # 0 AMB 10-2:1724 4 ARG HN 4.00 (# 1724:10 Single Ambig) &rst ixpk= 1724, nxpk= 10, iat= -1, 62, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 66, 67,1930,1931,1927,1928, &end # # 123 LEU HB- 4 ARG HN 4.00 (# 1725:10 Unique 1.92, 3.30 A) &rst ixpk= 1725, nxpk= 10, iat= -1, 62, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1944,1945, &end # # 3 LEU HB+ 4 ARG HN 4.00 (# 1726:10 Unique 2.39, 3.19 A) &rst ixpk= 1726, nxpk= 10, iat= -1, 62, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 47, 48, &end # # 4 ARG HG- 4 ARG HN 4.00 (# 1727:10 Unique 2.38, 3.42 A) &rst ixpk= 1727, nxpk= 10, iat= -1, 62, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 69, 70, &end # # 123 LEU HG 4 ARG HN 5.00 (# 1728:10 Unique 3.03, 4.08 A) &rst ixpk= 1728, nxpk= 10, iat=1947, 62, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 3 LEU MDY 4 ARG HN 4.00 (# 1729:10 Unique 3.92, 5.35 A) &rst ixpk= 1729, nxpk= 10, iat= -1, 62, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 52, 53, 54, 56, 57, 58, &end # # 124 ARG HA 4 ARG HN 5.00 (# 1730:10 Unique 3.46, 4.56 A) &rst ixpk= 1730, nxpk= 10, iat=1961, 62, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 4 ARG HG+ 4 ARG HN 4.00 (# 1732:10 Unique 2.38, 3.42 A) &rst ixpk= 1732, nxpk= 10, iat= -1, 62, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 69, 70, &end # # 0 AMB 10-2:1733 4 ARG HN 4.00 (# 1733:10 Single Ambig) &rst ixpk= 1733, nxpk= 10, iat= -1, 62, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1944,1945, 47, 48, &end # # 3 LEU MDX 4 ARG HN 5.00 (# 1734:10 Unique 3.92, 5.35 A) &rst ixpk= 1734, nxpk= 10, iat= -1, 62, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 52, 53, 54, 56, 57, 58, &end # # 117 PHE HN 32 THR HN 4.00 (# 1735:10 Unique 2.94, 3.21 A) &rst ixpk= 1735, nxpk= 10, iat=1848, 511, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 32 THR HA 32 THR HN 4.00 (# 1736:10 Unique 2.93, 2.94 A) &rst ixpk= 1736, nxpk= 10, iat= 513, 511, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 118 ASP HA 32 THR HN 5.00 (# 1737:10 Unique 4.12, 4.44 A) &rst ixpk= 1737, nxpk= 10, iat=1870, 511, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 117 PHE HB+ 32 THR HN 5.00 (# 1738:10 Unique 2.41, 3.19 A) &rst ixpk= 1738, nxpk= 10, iat= -1, 511, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1852,1853, &end # # 31 PRO HB- 32 THR HN 4.00 (# 1739:10 Unique 2.82, 3.25 A) &rst ixpk= 1739, nxpk= 10, iat= -1, 511, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 504, 505, &end # # 7 MET ME 32 THR HN 5.00 (# 1740:10 Unique 3.62, 5.06 A) &rst ixpk= 1740, nxpk= 10, iat= -1, 511, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 128, 129, 130, &end # # 32 THR MG2 32 THR HN 4.00 (# 1741:10 Unique 3.74, 4.41 A) &rst ixpk= 1741, nxpk= 10, iat= -1, 511, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 517, 518, 519, &end # # 32 THR HG1 32 THR HN 4.00 (# 1743:10 Unique 3.30, 3.70 A) &rst ixpk= 1743, nxpk= 10, iat= 521, 511, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:1744 32 THR HN 5.00 (# 1744:10 Single Ambig) &rst ixpk= 1744, nxpk= 10, iat= -1, 511, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1834,1029, &end # # 31 PRO HA 32 THR HN 3.00 (# 1746:10 Unique 2.26, 2.34 A) &rst ixpk= 1746, nxpk= 10, iat= 507, 511, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 32 THR HB 32 THR HN 3.00 (# 1748:10 Unique 2.18, 2.31 A) &rst ixpk= 1748, nxpk= 10, iat= 515, 511, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 117 PHE HB- 32 THR HN 4.00 (# 1749:10 Unique 2.41, 3.19 A) &rst ixpk= 1749, nxpk= 10, iat= -1, 511, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1852,1853, &end # # 0 AMB 10-2:1750 32 THR HN 3.00 (# 1750:10 Single Ambig) &rst ixpk= 1750, nxpk= 10, iat= -1, 511, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 504, 505,1012,1013, &end # # 0 AMB 10-2:1751 32 THR HN 5.00 (# 1751:10 Single Ambig) &rst ixpk= 1751, nxpk= 10, iat= -1, 511, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=2275,2276,2277,2279,2280,2281,2275,2276,2277,2279, 2280,2281, &end # # 0 AMB 10-2:1752 32 THR HN 4.00 (# 1752:10 Single Ambig) &rst ixpk= 1752, nxpk= 10, iat= -1, 511, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1017,1018,1019,1021,1022,1023, 424, 425, 426, 428, 429, 430, &end # # 0 AMB 10-2:1756 5 GLN HE2- 5.00 (# 1756:10 Single Ambig) &rst ixpk= 1756, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 88, 23, igr2= 98, 99, &end # # 1 MET HA 5 GLN HE2- 5.00 (# 1757:10 Unique 1.85, 3.83 A) &rst ixpk= 1757, nxpk= 10, iat= 6, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 98, 99, &end # # 5 GLN HG+ 5 GLN HE2- 3.00 (# 1758:10 Unique 2.59, 3.59 A) &rst ixpk= 1758, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 93, 94, igr2= 98, 99, &end # # 5 GLN HB- 5 GLN HE2- 5.00 (# 1759:10 Unique 1.76, 2.97 A) &rst ixpk= 1759, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 90, 91, igr2= 98, 99, &end # # 0 AMB 10-2:1760 5 GLN HE2- 5.00 (# 1760:10 Single Ambig) &rst ixpk= 1760, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 15, 16, 17,1659,1660,1661, igr2= 98, 99, &end # # 5 GLN HN 5 GLN HE2+ 4.00 (# 1768:10 Unique 2.88, 4.75 A) &rst ixpk= 1768, nxpk= 10, iat= 86, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 98, 99, &end # # 1 MET HA 5 GLN HE2+ 5.00 (# 1772:10 Unique 1.85, 3.83 A) &rst ixpk= 1772, nxpk= 10, iat= 6, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 98, 99, &end # # 0 AMB 10-2:1773 0 AMB 10-1:1773 3.00 (# 1773:10 Double Ambig) &rst ixpk= 1773, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1= 11, 12, 93, 94, igr2= 98, 99, 98, 99, &end # # 0 AMB 10-2:1774 0 AMB 10-1:1774 5.00 (# 1774:10 Double Ambig) &rst ixpk= 1774, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1= 15, 16, 17,1659,1660,1661, igr2= 98, 99, 98, 99, &end # # 8 PRO HG- 5 GLN HE2+ 5.00 (# 1775:10 Unique 1.91, 4.99 A) &rst ixpk= 1775, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 138, 139, igr2= 98, 99, &end # # 71 ARG HN 72 SER HN 3.00 (# 1778:10 Unique 2.31, 2.47 A) &rst ixpk= 1778, nxpk= 10, iat=1147,1171, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 75 ASP HN 72 SER HN 4.00 (# 1779:10 Unique 2.97, 3.38 A) &rst ixpk= 1779, nxpk= 10, iat=1209,1171, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 72 SER HA 72 SER HN 3.00 (# 1781:10 Unique 2.88, 2.89 A) &rst ixpk= 1781, nxpk= 10, iat=1173,1171, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 70 PRO HA 72 SER HN 4.00 (# 1782:10 Unique 2.84, 3.13 A) &rst ixpk= 1782, nxpk= 10, iat=1143,1171, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 71 ARG HA 72 SER HN 4.00 (# 1783:10 Unique 3.28, 3.45 A) &rst ixpk= 1783, nxpk= 10, iat=1149,1171, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 72 SER HB- 72 SER HN 4.00 (# 1784:10 Unique 2.30, 3.08 A) &rst ixpk= 1784, nxpk= 10, iat= -1,1171, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1175,1176, &end # # 72 SER HB+ 72 SER HN 5.00 (# 1785:10 Unique 2.30, 3.08 A) &rst ixpk= 1785, nxpk= 10, iat= -1,1171, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1175,1176, &end # # 75 ASP HB+ 72 SER HN 4.00 (# 1786:10 Unique 2.18, 3.54 A) &rst ixpk= 1786, nxpk= 10, iat= -1,1171, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1213,1214, &end # # 75 ASP HB- 72 SER HN 4.00 (# 1787:10 Unique 2.18, 3.54 A) &rst ixpk= 1787, nxpk= 10, iat= -1,1171, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1213,1214, &end # # 70 PRO HB- 72 SER HN 5.00 (# 1788:10 Unique 4.22, 4.85 A) &rst ixpk= 1788, nxpk= 10, iat= -1,1171, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1140,1141, &end # # 71 ARG HB- 72 SER HN 4.00 (# 1789:10 Unique 2.43, 3.55 A) &rst ixpk= 1789, nxpk= 10, iat= -1,1171, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1151,1152, &end # # 71 ARG HB+ 72 SER HN 4.00 (# 1790:10 Unique 2.43, 3.55 A) &rst ixpk= 1790, nxpk= 10, iat= -1,1171, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1151,1152, &end # # 132 GLY HA+ 50 GLN HE2- 4.00 (# 1801:10 Unique 1.96, 5.25 A) &rst ixpk= 1801, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=2074,2075, igr2= 813, 814, &end # # 0 AMB 10-2:1803 50 GLN HE2- 5.00 (# 1803:10 Single Ambig) &rst ixpk= 1803, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=2074,2075, 803, igr2= 813, 814, &end # # 0 AMB 10-2:1805 50 GLN HE2- 5.00 (# 1805:10 Single Ambig) &rst ixpk= 1805, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 805, 806,2083,2084, igr2= 813, 814, &end # # 134 LYS HD- 50 GLN HE2- 5.00 (# 1807:10 Unique 1.93, 4.48 A) &rst ixpk= 1807, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=2106,2107, igr2= 813, 814, &end # # 37 TRP HA 38 SER HN 4.00 (# 1815:10 Unique 2.32, 2.44 A) &rst ixpk= 1815, nxpk= 10, iat= 602, 624, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 47 ALA HA 50 GLN HE2+ 5.00 (# 1818:10 Unique 3.70, 5.12 A) &rst ixpk= 1818, nxpk= 10, iat= 762, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 813, 814, &end # # 0 AMB 10-2:1819 0 AMB 10-1:1819 5.00 (# 1819:10 Double Ambig) &rst ixpk= 1819, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=2074,2075, 803, igr2= 813, 814, 813, 814, &end # # 0 AMB 10-2:1820 0 AMB 10-1:1820 4.00 (# 1820:10 Double Ambig) &rst ixpk= 1820, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.35, r4= 6.85, igr1= 805, 806, 808, 809, igr2= 813, 814, 813, 814, &end # # 0 AMB 10-2:1821 0 AMB 10-1:1821 5.00 (# 1821:10 Double Ambig) &rst ixpk= 1821, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.94, r4= 8.44, igr1= 805, 806,2083,2084, igr2= 813, 814, 813, 814, &end # # 47 ALA HA 50 GLN HE2- 5.00 (# 1836:10 Unique 3.70, 5.12 A) &rst ixpk= 1836, nxpk= 10, iat= 762, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 813, 814, &end # # 0 AMB 10-2:1837 50 GLN HE2- 5.00 (# 1837:10 Single Ambig) &rst ixpk= 1837, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=2063,2081, igr2= 813, 814, &end # # 0 AMB 10-2:1838 50 GLN HE2- 4.00 (# 1838:10 Single Ambig) &rst ixpk= 1838, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16, igr1= 805, 806, 808, 809, igr2= 813, 814, &end # # 38 SER HB- 38 SER HN 5.00 (# 1840:10 Unique 2.50, 3.08 A) &rst ixpk= 1840, nxpk= 10, iat= -1, 624, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 628, 629, &end # # 0 AMB 10-2:1841 38 SER HN 5.00 (# 1841:10 Single Ambig) &rst ixpk= 1841, nxpk= 10, iat= -1, 624, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 669, 670, 604, 605, &end # # 0 AMB 10-2:1842 38 SER HN 5.00 (# 1842:10 Single Ambig) &rst ixpk= 1842, nxpk= 10, iat= -1, 624, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 626, 714, &end # # 30 LYS HN 28 GLY HN 5.00 (# 1844:10 Unique 2.15, 3.50 A) &rst ixpk= 1844, nxpk= 10, iat= 475, 453, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:1847 28 GLY HN 3.00 (# 1847:10 Single Ambig) &rst ixpk= 1847, nxpk= 10, iat= -1, 453, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1= 455, 456, 462, &end # # 27 ILE HA 28 GLY HN 3.00 (# 1849:10 Unique 2.34, 2.52 A) &rst ixpk= 1849, nxpk= 10, iat= 436, 453, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 119 LYS HA 28 GLY HN 5.00 (# 1850:10 Unique 4.03, 4.29 A) &rst ixpk= 1850, nxpk= 10, iat=1882, 453, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 28 GLY HA+ 28 GLY HN 3.00 (# 1851:10 Unique 2.59, 2.79 A) &rst ixpk= 1851, nxpk= 10, iat= -1, 453, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 455, 456, &end # # 27 ILE HB 28 GLY HN 3.00 (# 1852:10 Unique 2.16, 2.63 A) &rst ixpk= 1852, nxpk= 10, iat= 438, 453, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:1853 28 GLY HN 5.00 (# 1853:10 Single Ambig) &rst ixpk= 1853, nxpk= 10, iat= -1, 453, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 444, 445, 485, 486, &end # # 0 AMB 10-2:1854 28 GLY HN 5.00 (# 1854:10 Single Ambig) &rst ixpk= 1854, nxpk= 10, iat= -1, 453, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1884,1885, 485, 486, 482, 483, &end # # 27 ILE HG1+ 28 GLY HN 5.00 (# 1855:10 Unique 4.12, 4.71 A) &rst ixpk= 1855, nxpk= 10, iat= -1, 453, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 444, 445, &end # # 27 ILE QG2 28 GLY HN 3.00 (# 1856:10 Unique 2.33, 3.73 A) &rst ixpk= 1856, nxpk= 10, iat= -1, 453, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1= 440, 441, 442, &end # # 27 ILE HN 28 GLY HN 5.00 (# 1857:10 Unique 4.42, 4.49 A) &rst ixpk= 1857, nxpk= 10, iat= 434, 453, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 27 ILE QD1 28 GLY HN 5.00 (# 1858:10 Unique 4.54, 5.49 A) &rst ixpk= 1858, nxpk= 10, iat= -1, 453, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 447, 448, 449, &end # # 56 ASP HA 59 GLN HE2- 4.00 (# 1887:10 Unique 2.61, 4.13 A) &rst ixpk= 1887, nxpk= 10, iat= 909, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 974, 975, &end # # 59 GLN HG- 59 GLN HE2- 4.00 (# 1888:10 Unique 2.11, 3.38 A) &rst ixpk= 1888, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 969, 970, igr2= 974, 975, &end # # 0 AMB 10-2:1889 59 GLN HE2- 4.00 (# 1889:10 Single Ambig) &rst ixpk= 1889, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16, igr1= 966, 967, 969, 970, igr2= 974, 975, &end # # 56 ASP HA 59 GLN HE2+ 5.00 (# 1895:10 Unique 2.61, 4.13 A) &rst ixpk= 1895, nxpk= 10, iat= 909, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 974, 975, &end # # 59 GLN HG- 59 GLN HE2+ 4.00 (# 1896:10 Unique 2.11, 3.38 A) &rst ixpk= 1896, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 969, 970, igr2= 974, 975, &end # # 0 AMB 10-2:1897 0 AMB 10-1:1897 4.00 (# 1897:10 Double Ambig) &rst ixpk= 1897, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.35, r4= 6.85, igr1= 966, 967, 969, 970, igr2= 974, 975, 974, 975, &end # # 58 TYR HA 61 GLN HE2+ 4.00 (# 1909:10 Unique 2.56, 3.93 A) &rst ixpk= 1909, nxpk= 10, iat= 943, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1003,1004, &end # # 0 AMB 10-2:1911 0 AMB 10-1:1911 5.00 (# 1911:10 Double Ambig) &rst ixpk= 1911, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.94, r4= 8.44, igr1= 983, 984, 983, 984, igr2=1003,1004,1003,1004, &end # # 0 AMB 10-2:1912 0 AMB 10-1:1912 3.00 (# 1912:10 Double Ambig) &rst ixpk= 1912, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1= 998, 999, 995, 996, igr2=1003,1004,1003,1004, &end # # 61 GLN HG- 61 GLN HE2+ 3.00 (# 1913:10 Unique 2.10, 3.16 A) &rst ixpk= 1913, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 998, 999, igr2=1003,1004, &end # # 61 GLN HB- 61 GLN HE2+ 5.00 (# 1914:10 Unique 2.51, 4.35 A) &rst ixpk= 1914, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 995, 996, igr2=1003,1004, &end # # 144 LEU MDX 61 GLN HE2+ 5.00 (# 1915:10 Unique 4.94, 7.14 A) &rst ixpk= 1915, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=2294,2295,2296,2298,2299,2300, igr2=1003,1004, &end # # 144 LEU MDY 61 GLN HE2+ 5.00 (# 1917:10 Unique 4.94, 7.14 A) &rst ixpk= 1917, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=2294,2295,2296,2298,2299,2300, igr2=1003,1004, &end # # 144 LEU MDY 61 GLN HE2- 5.00 (# 1920:10 Unique 4.94, 7.14 A) &rst ixpk= 1920, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=2294,2295,2296,2298,2299,2300, igr2=1003,1004, &end # # 0 AMB 10-2:1923 0 AMB 10-1:1923 5.00 (# 1923:10 Double Ambig) &rst ixpk= 1923, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1= 983, 984, 983, 984, igr2= 974, 975, 974, 975,1003,1004, &end # # 0 AMB 10-2:1924 61 GLN HE2- 4.00 (# 1924:10 Single Ambig) &rst ixpk= 1924, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16, igr1= 998, 999, 995, 996, igr2=1003,1004, &end # # 61 GLN HB- 61 GLN HE2- 5.00 (# 1925:10 Unique 2.51, 4.35 A) &rst ixpk= 1925, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 995, 996, igr2=1003,1004, &end # # 110 TYR HN 111 VAL HN 4.00 (# 1926:10 Unique 1.76, 2.82 A) &rst ixpk= 1926, nxpk= 10, iat=1729,1750, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:1928 111 VAL HN 4.00 (# 1928:10 Single Ambig) &rst ixpk= 1928, nxpk= 10, iat= -1,1750, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1731,1782, &end # # 111 VAL HA 111 VAL HN 3.00 (# 1929:10 Unique 2.21, 2.31 A) &rst ixpk= 1929, nxpk= 10, iat=1752,1750, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 110 TYR HB- 111 VAL HN 3.00 (# 1931:10 Unique 1.62, 2.83 A) &rst ixpk= 1931, nxpk= 10, iat= -1,1750, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1733,1734, &end # # 110 TYR HB+ 111 VAL HN 3.00 (# 1932:10 Unique 1.62, 2.83 A) &rst ixpk= 1932, nxpk= 10, iat= -1,1750, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1733,1734, &end # # 111 VAL HB 111 VAL HN 4.00 (# 1933:10 Unique 2.27, 3.01 A) &rst ixpk= 1933, nxpk= 10, iat=1754,1750, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:1934 111 VAL HN 5.00 (# 1934:10 Single Ambig) &rst ixpk= 1934, nxpk= 10, iat= -1,1750, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1127,1128,1129,1784,1785,1786, &end # # 128 ALA MB 111 VAL HN 5.00 (# 1935:10 Unique 3.87, 5.21 A) &rst ixpk= 1935, nxpk= 10, iat= -1,1750, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=2041,2042,2043, &end # # 111 VAL MGY 111 VAL HN 3.00 (# 1936:10 Unique 2.38, 4.21 A) &rst ixpk= 1936, nxpk= 10, iat= -1,1750, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=1756,1757,1758,1760,1761,1762, &end # # 111 VAL MGX 111 VAL HN 4.00 (# 1937:10 Unique 2.38, 4.21 A) &rst ixpk= 1937, nxpk= 10, iat= -1,1750, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1756,1757,1758,1760,1761,1762, &end # # 61 GLN HA 61 GLN HE2+ 5.00 (# 1938:10 Unique 3.87, 5.13 A) &rst ixpk= 1938, nxpk= 10, iat= 993, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1003,1004, &end # # 22 THR HB 22 THR HN 4.00 (# 1943:10 Unique 2.82, 3.25 A) &rst ixpk= 1943, nxpk= 10, iat= 349, 345, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 25 GLN HB+ 22 THR HN 4.00 (# 1944:10 Unique 1.92, 2.97 A) &rst ixpk= 1944, nxpk= 10, iat= -1, 345, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 402, 403, &end # # 22 THR MG2 22 THR HN 4.00 (# 1945:10 Unique 3.47, 4.40 A) &rst ixpk= 1945, nxpk= 10, iat= -1, 345, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 351, 352, 353, &end # # 21 VAL HN 22 THR HN 5.00 (# 1946:10 Unique 4.24, 4.36 A) &rst ixpk= 1946, nxpk= 10, iat= 329, 345, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 22 THR HA 22 THR HN 3.00 (# 1947:10 Unique 2.90, 2.94 A) &rst ixpk= 1947, nxpk= 10, iat= 347, 345, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 21 VAL HA 22 THR HN 3.00 (# 1948:10 Unique 2.24, 2.39 A) &rst ixpk= 1948, nxpk= 10, iat= 331, 345, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:1949 22 THR HN 5.00 (# 1949:10 Single Ambig) &rst ixpk= 1949, nxpk= 10, iat= -1, 345, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 419, 420, 422, &end # # 21 VAL HB 22 THR HN 4.00 (# 1950:10 Unique 2.47, 3.69 A) &rst ixpk= 1950, nxpk= 10, iat= 333, 345, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:1952 0 AMB 10-1:1952 4.00 (# 1952:10 Double Ambig) &rst ixpk= 1952, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 331, 656, igr2= 410, 411, 654, &end # # 38 SER HA 40 SER HN 4.00 (# 1953:10 Unique 3.42, 3.64 A) &rst ixpk= 1953, nxpk= 10, iat= 626, 654, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 39 ILE HG1- 40 SER HN 5.00 (# 1954:10 Unique 2.85, 3.38 A) &rst ixpk= 1954, nxpk= 10, iat= -1, 654, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 645, 646, &end # # 119 LYS HN 120 THR HN 4.00 (# 1956:10 Unique 2.63, 2.66 A) &rst ixpk= 1956, nxpk= 10, iat=1880,1902, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 121 GLY HN 120 THR HN 3.00 (# 1958:10 Unique 2.20, 2.47 A) &rst ixpk= 1958, nxpk= 10, iat=1916,1902, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 122 GLN HN 120 THR HN 4.00 (# 1962:10 Unique 3.25, 3.51 A) &rst ixpk= 1962, nxpk= 10, iat=1923,1902, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 120 THR HA 120 THR HN 3.00 (# 1964:10 Unique 2.86, 2.90 A) &rst ixpk= 1964, nxpk= 10, iat=1904,1902, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 119 LYS HA 120 THR HN 4.00 (# 1965:10 Unique 3.37, 3.46 A) &rst ixpk= 1965, nxpk= 10, iat=1882,1902, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 118 ASP HB- 120 THR HN 5.00 (# 1966:10 Unique 1.94, 2.86 A) &rst ixpk= 1966, nxpk= 10, iat= -1,1902, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1872,1873, &end # # 119 LYS HB+ 120 THR HN 5.00 (# 1967:10 Unique 3.71, 4.24 A) &rst ixpk= 1967, nxpk= 10, iat= -1,1902, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1884,1885, &end # # 120 THR MG2 120 THR HN 3.00 (# 1968:10 Unique 1.95, 2.91 A) &rst ixpk= 1968, nxpk= 10, iat= -1,1902, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1=1908,1909,1910, &end # # 118 ASP HA 120 THR HN 4.00 (# 1970:10 Unique 3.88, 4.03 A) &rst ixpk= 1970, nxpk= 10, iat=1870,1902, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 120 THR HB 120 THR HN 4.00 (# 1971:10 Unique 2.45, 2.89 A) &rst ixpk= 1971, nxpk= 10, iat=1906,1902, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:1972 120 THR HN 5.00 (# 1972:10 Single Ambig) &rst ixpk= 1972, nxpk= 10, iat= -1,1902, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1918,1919, 436, &end # # 121 GLY HA+ 120 THR HN 5.00 (# 1973:10 Unique 4.50, 4.88 A) &rst ixpk= 1973, nxpk= 10, iat= -1,1902, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1918,1919, &end # # 0 AMB 10-2:1974 120 THR HN 5.00 (# 1974:10 Single Ambig) &rst ixpk= 1974, nxpk= 10, iat= -1,1902, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1884,1885,1927,1928, &end # # 119 LYS HG+ 120 THR HN 4.00 (# 1975:10 Unique 1.96, 3.20 A) &rst ixpk= 1975, nxpk= 10, iat= -1,1902, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1887,1888, &end # # 119 LYS HG- 120 THR HN 4.00 (# 1976:10 Unique 1.96, 3.20 A) &rst ixpk= 1976, nxpk= 10, iat= -1,1902, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1887,1888, &end # # 25 GLN HG- 22 THR HN 4.00 (# 1978:10 Unique 3.85, 4.52 A) &rst ixpk= 1978, nxpk= 10, iat= -1, 345, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 405, 406, &end # # 21 VAL MGX 22 THR HN 3.00 (# 1979:10 Unique 1.94, 3.92 A) &rst ixpk= 1979, nxpk= 10, iat= -1, 345, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 335, 336, 337, 339, 340, 341, &end # # 25 GLN HB- 22 THR HN 3.00 (# 1983:10 Unique 1.92, 2.97 A) &rst ixpk= 1983, nxpk= 10, iat= -1, 345, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 402, 403, &end # # 0 AMB 10-2:1988 25 GLN HE2- 3.00 (# 1988:10 Single Ambig) &rst ixpk= 1988, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 390, 391, 405, 406, igr2= 410, 411, &end # # 25 GLN HB+ 25 GLN HE2- 5.00 (# 1989:10 Unique 2.56, 3.62 A) &rst ixpk= 1989, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 402, 403, igr2= 410, 411, &end # # 22 THR MG2 25 GLN HE2- 5.00 (# 1990:10 Unique 4.93, 6.41 A) &rst ixpk= 1990, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 351, 352, 353, igr2= 410, 411, &end # # 25 GLN HA 25 GLN HE2- 5.00 (# 1994:10 Unique 4.13, 5.12 A) &rst ixpk= 1994, nxpk= 10, iat= 400, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 410, 411, &end # # 0 AMB 10-2:1995 25 GLN HE2- 3.00 (# 1995:10 Single Ambig) &rst ixpk= 1995, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 390, 391, 405, 406, igr2= 410, 411, &end # # 0 AMB 10-2:1996 25 GLN HE2- 5.00 (# 1996:10 Single Ambig) &rst ixpk= 1996, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 390, 391, 402, 403, igr2= 410, 411, &end # # 21 VAL MGX 25 GLN HE2- 5.00 (# 1997:10 Unique 2.85, 5.88 A) &rst ixpk= 1997, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 335, 336, 337, 339, 340, 341, igr2= 410, 411, &end # # 141 ASN HN 141 ASN HD2+ 4.00 (# 1998:10 Unique 2.35, 3.85 A) &rst ixpk= 1998, nxpk= 10, iat=2231, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=2240,2241, &end # # 141 ASN HA 141 ASN HD2+ 4.00 (# 2009:10 Unique 1.99, 4.23 A) &rst ixpk= 2009, nxpk= 10, iat=2233, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=2240,2241, &end # # 138 LYS HA 141 ASN HD2+ 4.00 (# 2010:10 Unique 1.88, 3.32 A) &rst ixpk= 2010, nxpk= 10, iat=2171, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=2240,2241, &end # # 0 AMB 10-2:2011 0 AMB 10-1:2011 3.00 (# 2011:10 Double Ambig) &rst ixpk= 2011, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.29, r4= 5.79, igr1=2235,2236,2182,2183,1213,1214, igr2=2240,2241,2240,2241, 654, &end # # 141 ASN HB+ 141 ASN HD2+ 4.00 (# 2012:10 Unique 2.11, 3.20 A) &rst ixpk= 2012, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=2235,2236, igr2=2240,2241, &end # # 137 GLU HG- 141 ASN HD2+ 4.00 (# 2013:10 Unique 3.14, 5.09 A) &rst ixpk= 2013, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=2161,2162, igr2=2240,2241, &end # # 141 ASN HN 141 ASN HD2- 5.00 (# 2018:10 Unique 2.35, 3.85 A) &rst ixpk= 2018, nxpk= 10, iat=2231, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=2240,2241, &end # # 141 ASN HA 141 ASN HD2- 5.00 (# 2021:10 Unique 1.99, 4.23 A) &rst ixpk= 2021, nxpk= 10, iat=2233, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=2240,2241, &end # # 138 LYS HA 141 ASN HD2- 5.00 (# 2029:10 Unique 1.88, 3.32 A) &rst ixpk= 2029, nxpk= 10, iat=2171, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=2240,2241, &end # # 0 AMB 10-2:2030 141 ASN HD2- 4.00 (# 2030:10 Single Ambig) &rst ixpk= 2030, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16, igr1=2235,2236,2182,2183, igr2=2240,2241, &end # # 141 ASN HB+ 141 ASN HD2- 4.00 (# 2031:10 Unique 2.11, 3.20 A) &rst ixpk= 2031, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=2235,2236, igr2=2240,2241, &end # # 137 GLU HG- 141 ASN HD2- 5.00 (# 2032:10 Unique 3.14, 5.09 A) &rst ixpk= 2032, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=2161,2162, igr2=2240,2241, &end # # 0 AMB 10-2:2033 141 ASN HD2- 5.00 (# 2033:10 Single Ambig) &rst ixpk= 2033, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1=2221,2222,2223,2225,2226,2227,2294,2295,2296,2298, 2299,2300, igr2=2240,2241, &end # # 21 VAL HA 25 GLN HE2+ 5.00 (# 2043:10 Unique 2.55, 3.80 A) &rst ixpk= 2043, nxpk= 10, iat= 331, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 410, 411, &end # # 0 AMB 10-2:2044 0 AMB 10-1:2044 3.00 (# 2044:10 Double Ambig) &rst ixpk= 2044, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1= 390, 391, 405, 406, igr2= 410, 411, 410, 411, &end # # 25 GLN HB+ 25 GLN HE2+ 5.00 (# 2045:10 Unique 2.56, 3.62 A) &rst ixpk= 2045, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 402, 403, igr2= 410, 411, &end # # 22 THR MG2 25 GLN HE2+ 5.00 (# 2046:10 Unique 4.93, 6.41 A) &rst ixpk= 2046, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 351, 352, 353, igr2= 410, 411, &end # # 120 THR MG2 122 GLN HE2+ 5.00 (# 2050:10 Unique 1.91, 4.23 A) &rst ixpk= 2050, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1908,1909,1910, igr2=1935,1936, &end # # 122 GLN HG- 122 GLN HE2+ 4.00 (# 2056:10 Unique 2.10, 3.25 A) &rst ixpk= 2056, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1930,1931, igr2=1935,1936, &end # # 0 AMB 10-2:2057 0 AMB 10-1:2057 4.00 (# 2057:10 Double Ambig) &rst ixpk= 2057, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.35, r4= 6.85, igr1=1927,1928,1930,1931, igr2=1935,1936,1935,1936, &end # # 122 GLN HB+ 122 GLN HE2+ 5.00 (# 2058:10 Unique 1.88, 3.97 A) &rst ixpk= 2058, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1927,1928, igr2=1935,1936, &end # # 122 GLN HG- 122 GLN HE2- 4.00 (# 2065:10 Unique 2.10, 3.25 A) &rst ixpk= 2065, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1930,1931, igr2=1935,1936, &end # # 0 AMB 10-2:2066 122 GLN HE2- 4.00 (# 2066:10 Single Ambig) &rst ixpk= 2066, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16, igr1=1927,1928,1930,1931, igr2=1935,1936, &end # # 122 GLN HB+ 122 GLN HE2- 5.00 (# 2067:10 Unique 1.88, 3.97 A) &rst ixpk= 2067, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1927,1928, igr2=1935,1936, &end # # 0 AMB 10-2:2068 12 GLY HN 5.00 (# 2068:10 Single Ambig) &rst ixpk= 2068, nxpk= 10, iat= -1, 196, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1= 188, 189, 190, 318, 319, &end # # 13 GLU HN 12 GLY HN 5.00 (# 2069:10 Unique 4.50, 4.55 A) &rst ixpk= 2069, nxpk= 10, iat= 203, 196, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 11 THR HA 12 GLY HN 3.00 (# 2070:10 Unique 2.17, 2.24 A) &rst ixpk= 2070, nxpk= 10, iat= 184, 196, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 12 GLY HA- 12 GLY HN 3.00 (# 2072:10 Unique 2.25, 2.67 A) &rst ixpk= 2072, nxpk= 10, iat= -1, 196, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 198, 199, &end # # 12 GLY HA+ 12 GLY HN 3.00 (# 2073:10 Unique 2.25, 2.67 A) &rst ixpk= 2073, nxpk= 10, iat= -1, 196, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 198, 199, &end # # 117 PHE HB+ 121 GLY HN 5.00 (# 2075:10 Unique 3.59, 4.26 A) &rst ixpk= 2075, nxpk= 10, iat= -1,1916, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1852,1853, &end # # 7 MET ME 121 GLY HN 5.00 (# 2076:10 Unique 3.92, 5.20 A) &rst ixpk= 2076, nxpk= 10, iat= -1,1916, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 128, 129, 130, &end # # 120 THR HN 121 GLY HN 3.00 (# 2083:10 Unique 2.20, 2.47 A) &rst ixpk= 2083, nxpk= 10, iat=1902,1916, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 122 GLN HN 121 GLY HN 3.00 (# 2084:10 Unique 2.26, 2.50 A) &rst ixpk= 2084, nxpk= 10, iat=1923,1916, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 118 ASP HA 121 GLY HN 5.00 (# 2086:10 Unique 4.38, 4.56 A) &rst ixpk= 2086, nxpk= 10, iat=1870,1916, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 120 THR HA 121 GLY HN 4.00 (# 2087:10 Unique 3.20, 3.31 A) &rst ixpk= 2087, nxpk= 10, iat=1904,1916, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 120 THR HB 121 GLY HN 5.00 (# 2088:10 Unique 4.13, 4.42 A) &rst ixpk= 2088, nxpk= 10, iat=1906,1916, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 121 GLY HA- 121 GLY HN 3.00 (# 2089:10 Unique 2.25, 2.57 A) &rst ixpk= 2089, nxpk= 10, iat= -1,1916, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1918,1919, &end # # 121 GLY HA+ 121 GLY HN 3.00 (# 2090:10 Unique 2.25, 2.57 A) &rst ixpk= 2090, nxpk= 10, iat= -1,1916, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1918,1919, &end # # 0 AMB 10-2:2091 121 GLY HN 5.00 (# 2091:10 Single Ambig) &rst ixpk= 2091, nxpk= 10, iat= -1,1916, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1930,1931,1927,1928, &end # # 120 THR MG2 121 GLY HN 4.00 (# 2092:10 Unique 2.76, 4.23 A) &rst ixpk= 2092, nxpk= 10, iat= -1,1916, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1908,1909,1910, &end # # 27 ILE QG2 121 GLY HN 4.00 (# 2093:10 Unique 2.07, 3.11 A) &rst ixpk= 2093, nxpk= 10, iat= -1,1916, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 440, 441, 442, &end # # 27 ILE QD1 121 GLY HN 5.00 (# 2094:10 Unique 3.37, 4.68 A) &rst ixpk= 2094, nxpk= 10, iat= -1,1916, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 447, 448, 449, &end # # 0 AMB 10-2:2095 121 GLY HN 5.00 (# 2095:10 Single Ambig) &rst ixpk= 2095, nxpk= 10, iat= -1,1916, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 444, 445,1887,1888, &end # # 18 ASN HN 19 GLY HN 3.00 (# 2108:10 Unique 2.67, 3.08 A) &rst ixpk= 2108, nxpk= 10, iat= 293, 307, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 16 TRP HE3 19 GLY HN 5.00 (# 2110:10 Unique 2.44, 3.47 A) &rst ixpk= 2110, nxpk= 10, iat= 269, 307, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 20 GLU HN 19 GLY HN 5.00 (# 2111:10 Unique 3.26, 3.83 A) &rst ixpk= 2111, nxpk= 10, iat= 314, 307, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 17 LEU HA 19 GLY HN 4.00 (# 2112:10 Unique 3.01, 3.64 A) &rst ixpk= 2112, nxpk= 10, iat= 276, 307, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 18 ASN HA 19 GLY HN 4.00 (# 2114:10 Unique 2.82, 3.41 A) &rst ixpk= 2114, nxpk= 10, iat= 295, 307, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 19 GLY HA- 19 GLY HN 3.00 (# 2115:10 Unique 2.36, 2.75 A) &rst ixpk= 2115, nxpk= 10, iat= -1, 307, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 309, 310, &end # # 0 AMB 10-2:2117 19 GLY HN 3.00 (# 2117:10 Single Ambig) &rst ixpk= 2117, nxpk= 10, iat= -1, 307, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 309, 310, 297, 298, &end # # 16 TRP HB- 19 GLY HN 4.00 (# 2118:10 Unique 3.11, 4.39 A) &rst ixpk= 2118, nxpk= 10, iat= -1, 307, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 254, 255, &end # # 0 AMB 10-2:2119 19 GLY HN 4.00 (# 2119:10 Single Ambig) &rst ixpk= 2119, nxpk= 10, iat= -1, 307, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 297, 298, 254, 255, &end # # 94 ILE HB 19 GLY HN 5.00 (# 2120:10 Unique 4.78, 5.05 A) &rst ixpk= 2120, nxpk= 10, iat=1497, 307, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:2121 19 GLY HN 5.00 (# 2121:10 Single Ambig) &rst ixpk= 2121, nxpk= 10, iat= -1, 307, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 278, 279, 281, &end # # 0 AMB 10-2:2122 19 GLY HN 5.00 (# 2122:10 Single Ambig) &rst ixpk= 2122, nxpk= 10, iat= -1, 307, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 283, 284, 285, 287, 288, 289,1506,1507,1508, &end # # 94 ILE HN 19 GLY HN 5.00 (# 2123:10 Unique 3.24, 3.57 A) &rst ixpk= 2123, nxpk= 10, iat=1493, 307, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 49 PRO HA 52 ASN HD2+ 5.00 (# 2138:10 Unique 1.88, 2.82 A) &rst ixpk= 2138, nxpk= 10, iat= 797, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 843, 844, &end # # 52 ASN HB+ 52 ASN HD2+ 3.00 (# 2139:10 Unique 2.10, 3.33 A) &rst ixpk= 2139, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 838, 839, igr2= 843, 844, &end # # 89 ASP HB- 52 ASN HD2+ 4.00 (# 2141:10 Unique 3.06, 4.89 A) &rst ixpk= 2141, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1421,1422, igr2= 843, 844, &end # # 89 ASP HB+ 52 ASN HD2+ 5.00 (# 2142:10 Unique 3.06, 4.89 A) &rst ixpk= 2142, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1421,1422, igr2= 843, 844, &end # # 52 ASN HB+ 52 ASN HD2- 5.00 (# 2145:10 Unique 2.10, 3.33 A) &rst ixpk= 2145, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 838, 839, igr2= 843, 844, &end # # 80 LYS HN 79 GLY HN 3.00 (# 2148:10 Unique 2.24, 2.47 A) &rst ixpk= 2148, nxpk= 10, iat=1273,1266, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 78 PRO HD+ 79 GLY HN 4.00 (# 2150:10 Unique 2.33, 3.14 A) &rst ixpk= 2150, nxpk= 10, iat= -1,1266, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1253,1254, &end # # 80 LYS HA 79 GLY HN 5.00 (# 2151:10 Unique 4.84, 5.07 A) &rst ixpk= 2151, nxpk= 10, iat=1275,1266, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 78 PRO HA 79 GLY HN 4.00 (# 2152:10 Unique 3.27, 3.32 A) &rst ixpk= 2152, nxpk= 10, iat=1262,1266, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 79 GLY HA- 79 GLY HN 3.00 (# 2153:10 Unique 2.25, 2.56 A) &rst ixpk= 2153, nxpk= 10, iat= -1,1266, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1268,1269, &end # # 79 GLY HA+ 79 GLY HN 3.00 (# 2154:10 Unique 2.25, 2.56 A) &rst ixpk= 2154, nxpk= 10, iat= -1,1266, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1268,1269, &end # # 77 ASP HB+ 79 GLY HN 5.00 (# 2155:10 Unique 2.50, 3.55 A) &rst ixpk= 2155, nxpk= 10, iat= -1,1266, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1244,1245, &end # # 0 AMB 10-2:2156 79 GLY HN 4.00 (# 2156:10 Single Ambig) &rst ixpk= 2156, nxpk= 10, iat= -1,1266, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1256,1257,1259,1260, &end # # 0 AMB 10-2:2157 79 GLY HN 4.00 (# 2157:10 Single Ambig) &rst ixpk= 2157, nxpk= 10, iat= -1,1266, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1259,1260,1318,1319, &end # # 0 AMB 10-2:2158 79 GLY HN 4.00 (# 2158:10 Single Ambig) &rst ixpk= 2158, nxpk= 10, iat= -1,1266, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1256,1257,1277,1278, &end # # 0 AMB 10-2:2159 79 GLY HN 5.00 (# 2159:10 Single Ambig) &rst ixpk= 2159, nxpk= 10, iat= -1,1266, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1=1299,1321,1322,1321,1322, &end # # 114 TYR HN 129 GLY HN 5.00 (# 2160:10 Unique 4.79, 4.94 A) &rst ixpk= 2160, nxpk= 10, iat=1790,2047, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 128 ALA HA 129 GLY HN 3.00 (# 2161:10 Unique 2.19, 2.24 A) &rst ixpk= 2161, nxpk= 10, iat=2039,2047, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 129 GLY HA+ 129 GLY HN 3.00 (# 2163:10 Unique 2.28, 2.62 A) &rst ixpk= 2163, nxpk= 10, iat= -1,2047, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=2049,2050, &end # # 129 GLY HA- 129 GLY HN 3.00 (# 2164:10 Unique 2.28, 2.62 A) &rst ixpk= 2164, nxpk= 10, iat= -1,2047, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=2049,2050, &end # # 0 AMB 10-2:2165 129 GLY HN 4.00 (# 2165:10 Single Ambig) &rst ixpk= 2165, nxpk= 10, iat= -1,2047, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1770,1771,1770,1771,1773,1774, &end # # 113 ALA MB 129 GLY HN 5.00 (# 2166:10 Unique 4.56, 5.65 A) &rst ixpk= 2166, nxpk= 10, iat= -1,2047, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1784,1785,1786, &end # # 128 ALA MB 129 GLY HN 4.00 (# 2167:10 Unique 3.04, 3.87 A) &rst ixpk= 2167, nxpk= 10, iat= -1,2047, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=2041,2042,2043, &end # # 112 PRO HD+ 129 GLY HN 5.00 (# 2170:10 Unique 4.00, 5.21 A) &rst ixpk= 2170, nxpk= 10, iat= -1,2047, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1767,1768, &end # # 18 ASN HD2- 92 GLN HN 5.00 (# 2175:10 Unique 3.97, 4.44 A) &rst ixpk= 2175, nxpk= 10, iat= -1,1462, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 302, 303, &end # # 64 VAL HB 92 GLN HN 5.00 (# 2176:10 Unique 4.87, 5.16 A) &rst ixpk= 2176, nxpk= 10, iat=1045,1462, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 33 LEU MDY 117 PHE HN 5.00 (# 2178:10 Unique 3.97, 6.28 A) &rst ixpk= 2178, nxpk= 10, iat= -1,1848, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 534, 535, 536, 538, 539, 540, &end # # 0 AMB 10-2:2179 117 PHE HN 5.00 (# 2179:10 Single Ambig) &rst ixpk= 2179, nxpk= 10, iat= -1,1848, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1= 517, 518, 519, 554, 555, &end # # 0 AMB 10-2:2180 117 PHE HN 5.00 (# 2180:10 Single Ambig) &rst ixpk= 2180, nxpk= 10, iat= -1,1848, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 504, 505,1966,1967, 554, 555, &end # # 33 LEU HB+ 117 PHE HN 5.00 (# 2181:10 Unique 3.95, 4.95 A) &rst ixpk= 2181, nxpk= 10, iat= -1,1848, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 529, 530, &end # # 31 PRO HA 117 PHE HN 5.00 (# 2182:10 Unique 4.76, 4.97 A) &rst ixpk= 2182, nxpk= 10, iat= 507,1848, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 101 ALA HN 103 THR HN 5.00 (# 2184:10 Unique 3.89, 4.15 A) &rst ixpk= 2184, nxpk= 10, iat=1600,1629, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 102 LEU HG 103 THR HN 5.00 (# 2185:10 Unique 2.29, 4.01 A) &rst ixpk= 2185, nxpk= 10, iat=1617,1629, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 101 ALA MB 103 THR HN 5.00 (# 2186:10 Unique 4.40, 5.40 A) &rst ixpk= 2186, nxpk= 10, iat= -1,1629, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1604,1605,1606, &end # # 0 AMB 10-2:2187 71 ARG HN 5.00 (# 2187:10 Single Ambig) &rst ixpk= 2187, nxpk= 10, iat= -1,1147, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 628, 629,1134,1135, &end # # 70 PRO HA 71 ARG HN 3.00 (# 2188:10 Unique 2.45, 2.55 A) &rst ixpk= 2188, nxpk= 10, iat=1143,1147, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:2189 71 ARG HN 5.00 (# 2189:10 Single Ambig) &rst ixpk= 2189, nxpk= 10, iat= -1,1147, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1209, 624, &end # # 33 LEU MDY 34 ILE HN 3.00 (# 2191:10 Unique 2.35, 4.65 A) &rst ixpk= 2191, nxpk= 10, iat= -1, 544, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 534, 535, 536, 538, 539, 540, &end # # 114 TYR HA 34 ILE HN 5.00 (# 2192:10 Unique 4.54, 4.91 A) &rst ixpk= 2192, nxpk= 10, iat=1792, 544, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 32 THR HN 33 LEU HN 5.00 (# 2193:10 Unique 4.44, 4.54 A) &rst ixpk= 2193, nxpk= 10, iat= 511, 525, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:2194 33 LEU HN 5.00 (# 2194:10 Single Ambig) &rst ixpk= 2194, nxpk= 10, iat= -1, 525, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1029,1834, &end # # 96 VAL HN 17 LEU HN 5.00 (# 2195:10 Unique 4.56, 4.85 A) &rst ixpk= 2195, nxpk= 10, iat=1532, 274, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 114 TYR HA 36 PHE HN 5.00 (# 2197:10 Unique 3.48, 3.59 A) &rst ixpk= 2197, nxpk= 10, iat=1792, 580, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 112 PRO HA 36 PHE HN 5.00 (# 2198:10 Unique 4.33, 4.55 A) &rst ixpk= 2198, nxpk= 10, iat=1776, 580, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:2199 124 ARG HN 5.00 (# 2199:10 Single Ambig) &rst ixpk= 2199, nxpk= 10, iat= -1,1959, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 52, 53, 54, 56, 57, 58,2275,2276,2277,2279, 2280,2281,2275,2276,2277,2279,2280,2281, &end # # 0 AMB 10-2:2200 124 ARG HN 5.00 (# 2200:10 Single Ambig) &rst ixpk= 2200, nxpk= 10, iat= -1,1959, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1836,1930,1931, &end # # 33 LEU MDX 115 TYR HN 5.00 (# 2201:10 Unique 2.45, 4.75 A) &rst ixpk= 2201, nxpk= 10, iat= -1,1811, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 534, 535, 536, 538, 539, 540, &end # # 33 LEU HG 115 TYR HN 5.00 (# 2202:10 Unique 3.69, 4.56 A) &rst ixpk= 2202, nxpk= 10, iat= 532,1811, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 114 TYR HN 115 TYR HN 5.00 (# 2203:10 Unique 3.95, 4.22 A) &rst ixpk= 2203, nxpk= 10, iat=1790,1811, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 31 PRO HD- 119 LYS HN 5.00 (# 2204:10 Unique 4.43, 5.20 A) &rst ixpk= 2204, nxpk= 10, iat= -1,1880, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 498, 499, &end # # 0 AMB 10-2:2205 94 ILE HN 5.00 (# 2205:10 Single Ambig) &rst ixpk= 2205, nxpk= 10, iat= -1,1493, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 278, 279, 281, &end # # 0 AMB 10-2:2206 0 AMB 10-1:2206 5.00 (# 2206:10 Double Ambig) &rst ixpk= 2206, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1=1503,1504,1189,1190, igr2=1493,1182, &end # # 93 PRO HB+ 94 ILE HN 5.00 (# 2207:10 Unique 3.44, 3.94 A) &rst ixpk= 2207, nxpk= 10, iat= -1,1493, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1486,1487, &end # # 18 ASN HB+ 94 ILE HN 5.00 (# 2208:10 Unique 2.02, 3.53 A) &rst ixpk= 2208, nxpk= 10, iat= -1,1493, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 297, 298, &end # # 94 ILE HA 94 ILE HN 5.00 (# 2209:10 Unique 2.90, 2.92 A) &rst ixpk= 2209, nxpk= 10, iat=1495,1493, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 17 LEU HN 94 ILE HN 5.00 (# 2210:10 Unique 3.05, 3.41 A) &rst ixpk= 2210, nxpk= 10, iat= 274,1493, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 3 LEU HN 4 ARG HN 5.00 (# 2211:10 Unique 3.10, 4.34 A) &rst ixpk= 2211, nxpk= 10, iat= 43, 62, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 123 LEU MDY 4 ARG HN 5.00 (# 2213:10 Unique 2.29, 5.37 A) &rst ixpk= 2213, nxpk= 10, iat= -1, 62, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1949,1950,1951,1953,1954,1955, &end # # 0 AMB 10-2:2214 23 ARG HN 5.00 (# 2214:10 Single Ambig) &rst ixpk= 2214, nxpk= 10, iat= -1, 359, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 424, 425, 426, 428, 429, 430, 335, 336, 337, 339, 340, 341, &end # # 25 GLN HN 23 ARG HN 5.00 (# 2215:10 Unique 4.35, 4.56 A) &rst ixpk= 2215, nxpk= 10, iat= 398, 359, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 10 LEU HN 23 ARG HN 5.00 (# 2216:10 Unique 4.07, 4.81 A) &rst ixpk= 2216, nxpk= 10, iat= 163, 359, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 94 ILE HG1+ 95 PHE HN 5.00 (# 2217:10 Unique 4.16, 5.14 A) &rst ixpk= 2217, nxpk= 10, iat= -1,1512, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1503,1504, &end # # 0 AMB 10-2:2218 95 PHE HN 5.00 (# 2218:10 Single Ambig) &rst ixpk= 2218, nxpk= 10, iat= -1,1512, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1497,1061, &end # # 67 VAL MGY 95 PHE HN 5.00 (# 2219:10 Unique 3.21, 5.09 A) &rst ixpk= 2219, nxpk= 10, iat= -1,1512, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1089,1090,1091,1093,1094,1095, &end # # 67 VAL MGX 95 PHE HN 5.00 (# 2220:10 Unique 3.21, 5.09 A) &rst ixpk= 2220, nxpk= 10, iat= -1,1512, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1089,1090,1091,1093,1094,1095, &end # # 33 LEU MDY 116 VAL HN 5.00 (# 2221:10 Unique 3.60, 6.17 A) &rst ixpk= 2221, nxpk= 10, iat= -1,1832, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 534, 535, 536, 538, 539, 540, &end # # 123 LEU HG 116 VAL HN 5.00 (# 2222:10 Unique 4.96, 5.14 A) &rst ixpk= 2222, nxpk= 10, iat=1947,1832, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:2223 116 VAL HN 5.00 (# 2223:10 Single Ambig) &rst ixpk= 2223, nxpk= 10, iat= -1,1832, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=2004,2005,1794,1795, &end # # 115 TYR HB- 116 VAL HN 5.00 (# 2224:10 Unique 2.84, 3.68 A) &rst ixpk= 2224, nxpk= 10, iat= -1,1832, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1815,1816, &end # # 125 HIS HD2 116 VAL HN 5.00 (# 2225:10 Unique 3.73, 4.45 A) &rst ixpk= 2225, nxpk= 10, iat=1996,1832, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 117 PHE HN 116 VAL HN 5.00 (# 2227:10 Unique 4.25, 4.46 A) &rst ixpk= 2227, nxpk= 10, iat=1848,1832, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 115 TYR HN 116 VAL HN 5.00 (# 2228:10 Unique 4.36, 4.49 A) &rst ixpk= 2228, nxpk= 10, iat=1811,1832, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 34 ILE HN 35 HIS HN 5.00 (# 2229:10 Unique 4.18, 4.28 A) &rst ixpk= 2229, nxpk= 10, iat= 544, 563, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 34 ILE HB 35 HIS HN 5.00 (# 2231:10 Unique 4.27, 4.36 A) &rst ixpk= 2231, nxpk= 10, iat= 548, 563, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:2232 65 VAL HN 5.00 (# 2232:10 Single Ambig) &rst ixpk= 2232, nxpk= 10, iat= -1,1057, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 424, 425, 426, 428, 429, 430,1017,1018,1019,1021, 1022,1023, &end # # 86 ALA HN 85 ALA HN 3.00 (# 2233:10 Unique 2.25, 2.51 A) &rst ixpk= 2233, nxpk= 10, iat=1375,1365, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 17 LEU HN 18 ASN HN 5.00 (# 2235:10 Unique 4.05, 4.30 A) &rst ixpk= 2235, nxpk= 10, iat= 274, 293, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 17 LEU MDX 18 ASN HN 5.00 (# 2236:10 Unique 1.97, 4.86 A) &rst ixpk= 2236, nxpk= 10, iat= -1, 293, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 283, 284, 285, 287, 288, 289, &end # # 0 AMB 10-2:2237 67 VAL HN 5.00 (# 2237:10 Single Ambig) &rst ixpk= 2237, nxpk= 10, iat= -1,1083, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1=1503,1504,1756,1757,1758,1760,1761,1762, &end # # 94 ILE QG2 67 VAL HN 5.00 (# 2238:10 Unique 3.54, 5.40 A) &rst ixpk= 2238, nxpk= 10, iat= -1,1083, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1499,1500,1501, &end # # 0 AMB 10-2:2239 67 VAL HN 5.00 (# 2239:10 Single Ambig) &rst ixpk= 2239, nxpk= 10, iat= -1,1083, r1= 1.30, r2= 1.80, r3= 7.85, r4= 8.35, igr1=1063,1064,1065,1067,1068,1069,1063,1064,1065,1067, 1068,1069,1506,1507,1508, &end # # 37 TRP HN 67 VAL HN 4.00 (# 2250:10 Unique 2.97, 3.30 A) &rst ixpk= 2250, nxpk= 10, iat= 600,1083, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 119 LYS HG- 29 GLU HN 5.00 (# 2251:10 Unique 5.26, 5.69 A) &rst ixpk= 2251, nxpk= 10, iat= -1, 460, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1887,1888, &end # # 27 ILE QG2 29 GLU HN 5.00 (# 2252:10 Unique 3.85, 5.12 A) &rst ixpk= 2252, nxpk= 10, iat= -1, 460, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 440, 441, 442, &end # # 42 HIS HB+ 43 LEU HN 5.00 (# 2255:10 Unique 2.07, 3.06 A) &rst ixpk= 2255, nxpk= 10, iat= -1, 693, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 680, 681, &end # # 42 HIS HB- 43 LEU HN 5.00 (# 2256:10 Unique 2.07, 3.06 A) &rst ixpk= 2256, nxpk= 10, iat= -1, 693, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 680, 681, &end # # 112 PRO HD+ 43 LEU HN 5.00 (# 2257:10 Unique 3.73, 4.85 A) &rst ixpk= 2257, nxpk= 10, iat= -1, 693, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1767,1768, &end # # 44 CYS HB- 43 LEU HN 5.00 (# 2258:10 Unique 4.62, 5.28 A) &rst ixpk= 2258, nxpk= 10, iat= -1, 693, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 716, 717, &end # # 115 TYR HN 114 TYR HN 5.00 (# 2260:10 Unique 3.95, 4.22 A) &rst ixpk= 2260, nxpk= 10, iat=1811,1790, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 35 HIS HA 114 TYR HN 5.00 (# 2264:10 Unique 4.18, 4.29 A) &rst ixpk= 2264, nxpk= 10, iat= 565,1790, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:2266 114 TYR HN 5.00 (# 2266:10 Single Ambig) &rst ixpk= 2266, nxpk= 10, iat= -1,1790, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 567, 568,1815,1816, &end # # 0 AMB 10-2:2267 114 TYR HN 5.00 (# 2267:10 Single Ambig) &rst ixpk= 2267, nxpk= 10, iat= -1,1790, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=2024,2025,1773,1774, &end # # 136 LEU MDX 114 TYR HN 5.00 (# 2269:10 Unique 4.30, 6.38 A) &rst ixpk= 2269, nxpk= 10, iat= -1,1790, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=2144,2145,2146,2148,2149,2150, &end # # 0 AMB 10-2:2270 60 ASP HN 5.00 (# 2270:10 Single Ambig) &rst ixpk= 2270, nxpk= 10, iat= -1, 979, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 995, 996,1012,1013, &end # # 117 PHE HA 123 LEU HN 5.00 (# 2274:10 Unique 4.25, 4.41 A) &rst ixpk= 2274, nxpk= 10, iat=1850,1940, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 124 ARG HN 123 LEU HN 5.00 (# 2275:10 Unique 4.44, 4.56 A) &rst ixpk= 2275, nxpk= 10, iat=1959,1940, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 33 LEU HN 32 THR HN 5.00 (# 2276:10 Unique 4.44, 4.54 A) &rst ixpk= 2276, nxpk= 10, iat= 525, 511, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 119 LYS HN 32 THR HN 5.00 (# 2277:10 Unique 5.02, 5.15 A) &rst ixpk= 2277, nxpk= 10, iat=1880, 511, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 63 ASN HN 32 THR HN 5.00 (# 2278:10 Unique 4.61, 4.86 A) &rst ixpk= 2278, nxpk= 10, iat=1027, 511, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 104 ASP HN 106 PHE HN 5.00 (# 2279:10 Unique 3.24, 3.75 A) &rst ixpk= 2279, nxpk= 10, iat=1643,1665, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 106 PHE HD 106 PHE HN 5.00 (# 2281:10 Unique 1.80, 4.09 A) &rst ixpk= 2281, nxpk= 10, iat= -1,1665, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1673,1681, &end # # 102 LEU HA 106 PHE HN 5.00 (# 2283:10 Unique 2.59, 3.55 A) &rst ixpk= 2283, nxpk= 10, iat=1612,1665, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 102 LEU HG 106 PHE HN 5.00 (# 2284:10 Unique 4.66, 5.02 A) &rst ixpk= 2284, nxpk= 10, iat=1617,1665, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 102 LEU HB+ 106 PHE HN 5.00 (# 2285:10 Unique 3.02, 4.60 A) &rst ixpk= 2285, nxpk= 10, iat= -1,1665, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1614,1615, &end # # 102 LEU MDX 106 PHE HN 5.00 (# 2286:10 Unique 3.33, 6.35 A) &rst ixpk= 2286, nxpk= 10, iat= -1,1665, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1619,1620,1621,1623,1624,1625, &end # # 0 AMB 10-2:2288 96 VAL HN 5.00 (# 2288:10 Single Ambig) &rst ixpk= 2288, nxpk= 10, iat= -1,1532, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1516,1517, 254, 255, &end # # 95 PHE HD 96 VAL HN 5.00 (# 2289:10 Unique 2.08, 4.28 A) &rst ixpk= 2289, nxpk= 10, iat= -1,1532, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1520,1528, &end # # 17 LEU HN 96 VAL HN 5.00 (# 2290:10 Unique 4.56, 4.85 A) &rst ixpk= 2290, nxpk= 10, iat= 274,1532, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 8 PRO HD- 7 MET HN 5.00 (# 2292:10 Unique 2.83, 3.78 A) &rst ixpk= 2292, nxpk= 10, iat= -1, 117, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 135, 136, &end # # 123 LEU HB- 7 MET HN 5.00 (# 2293:10 Unique 3.75, 5.51 A) &rst ixpk= 2293, nxpk= 10, iat= -1, 117, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1944,1945, &end # # 33 LEU HB+ 64 VAL HN 5.00 (# 2296:10 Unique 4.67, 5.75 A) &rst ixpk= 2296, nxpk= 10, iat= -1,1041, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 529, 530, &end # # 117 PHE HN 118 ASP HN 5.00 (# 2297:10 Unique 4.18, 4.29 A) &rst ixpk= 2297, nxpk= 10, iat=1848,1868, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 121 GLY HA+ 118 ASP HN 5.00 (# 2300:10 Unique 4.12, 5.29 A) &rst ixpk= 2300, nxpk= 10, iat= -1,1868, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1918,1919, &end # # 122 GLN HG- 121 GLY HN 5.00 (# 2301:10 Unique 4.03, 5.13 A) &rst ixpk= 2301, nxpk= 10, iat= -1,1916, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1930,1931, &end # # 117 PHE HB- 121 GLY HN 5.00 (# 2302:10 Unique 3.59, 4.26 A) &rst ixpk= 2302, nxpk= 10, iat= -1,1916, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1852,1853, &end # # 117 PHE HB+ 121 GLY HN 5.00 (# 2303:10 Unique 3.59, 4.26 A) &rst ixpk= 2303, nxpk= 10, iat= -1,1916, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1852,1853, &end # # 118 ASP HB+ 121 GLY HN 5.00 (# 2304:10 Unique 3.00, 3.93 A) &rst ixpk= 2304, nxpk= 10, iat= -1,1916, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1872,1873, &end # # 119 LYS HN 121 GLY HN 5.00 (# 2305:10 Unique 3.87, 4.11 A) &rst ixpk= 2305, nxpk= 10, iat=1880,1916, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 137 GLU HN 140 VAL HN 5.00 (# 2306:10 Unique 4.66, 4.85 A) &rst ixpk= 2306, nxpk= 10, iat=2154,2215, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 89 ASP HB- 52 ASN HN 5.00 (# 2308:10 Unique 4.38, 5.66 A) &rst ixpk= 2308, nxpk= 10, iat= -1, 834, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1421,1422, &end # # 52 ASN HD2- 52 ASN HN 5.00 (# 2310:10 Unique 2.69, 3.54 A) &rst ixpk= 2310, nxpk= 10, iat= -1, 834, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 843, 844, &end # # 23 ARG HN 10 LEU HN 5.00 (# 2311:10 Unique 4.07, 4.81 A) &rst ixpk= 2311, nxpk= 10, iat= 359, 163, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 9 GLU HN 10 LEU HN 5.00 (# 2312:10 Unique 2.60, 3.36 A) &rst ixpk= 2312, nxpk= 10, iat= 148, 163, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 11 THR HN 10 LEU HN 5.00 (# 2313:10 Unique 2.93, 3.82 A) &rst ixpk= 2313, nxpk= 10, iat= 182, 163, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 9 GLU HG+ 10 LEU HN 5.00 (# 2316:10 Unique 4.01, 4.80 A) &rst ixpk= 2316, nxpk= 10, iat= -1, 163, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 155, 156, &end # # 102 LEU MDX 10 LEU HN 5.00 (# 2317:10 Unique 2.49, 6.54 A) &rst ixpk= 2317, nxpk= 10, iat= -1, 163, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1619,1620,1621,1623,1624,1625, &end # # 98 SER HB+ 99 ASP HN 5.00 (# 2319:10 Unique 1.88, 3.67 A) &rst ixpk= 2319, nxpk= 10, iat= -1,1571, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1564,1565, &end # # 98 SER HA 99 ASP HN 5.00 (# 2320:10 Unique 2.81, 3.39 A) &rst ixpk= 2320, nxpk= 10, iat=1562,1571, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 88 HIS HB+ 90 ILE HN 5.00 (# 2321:10 Unique 2.76, 3.20 A) &rst ixpk= 2321, nxpk= 10, iat= -1,1429, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1404,1405, &end # # 71 ARG HB- 69 MET HN 5.00 (# 2322:10 Unique 5.34, 6.14 A) &rst ixpk= 2322, nxpk= 10, iat= -1,1116, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1151,1152, &end # # 108 ASN HB+ 109 GLU HN 5.00 (# 2324:10 Unique 2.73, 4.10 A) &rst ixpk= 2324, nxpk= 10, iat= -1,1714, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1704,1705, &end # # 0 AMB 10-2:2329 79 GLY HN 5.00 (# 2329:10 Single Ambig) &rst ixpk= 2329, nxpk= 10, iat= -1,1266, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1283,1284,1324,1325, &end # # 80 LYS HG- 79 GLY HN 5.00 (# 2330:10 Unique 3.68, 5.17 A) &rst ixpk= 2330, nxpk= 10, iat= -1,1266, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1280,1281, &end # # 27 ILE HN 24 GLU HN 5.00 (# 2332:10 Unique 4.37, 4.72 A) &rst ixpk= 2332, nxpk= 10, iat= 434, 383, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 27 ILE QG2 120 THR HN 5.00 (# 2339:10 Unique 3.73, 4.63 A) &rst ixpk= 2339, nxpk= 10, iat= -1,1902, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 440, 441, 442, &end # # 27 ILE QD1 120 THR HN 5.00 (# 2340:10 Unique 5.04, 6.35 A) &rst ixpk= 2340, nxpk= 10, iat= -1,1902, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 447, 448, 449, &end # # 0 AMB 10-2:2341 120 THR HN 5.00 (# 2341:10 Single Ambig) &rst ixpk= 2341, nxpk= 10, iat= -1,1902, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 504, 505,1966,1967, 501, 502, &end # # 0 AMB 10-2:2342 120 THR HN 5.00 (# 2342:10 Single Ambig) &rst ixpk= 2342, nxpk= 10, iat= -1,1902, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1930,1931,1927,1928, &end # # 122 GLN HG- 120 THR HN 5.00 (# 2343:10 Unique 3.76, 5.22 A) &rst ixpk= 2343, nxpk= 10, iat= -1,1902, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1930,1931, &end # # 118 ASP HB+ 120 THR HN 5.00 (# 2344:10 Unique 1.94, 2.86 A) &rst ixpk= 2344, nxpk= 10, iat= -1,1902, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1872,1873, &end # # 119 LYS HE+ 120 THR HN 5.00 (# 2345:10 Unique 3.26, 4.37 A) &rst ixpk= 2345, nxpk= 10, iat= -1,1902, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1893,1894, &end # # 5 GLN HN 2 LYS HN 5.00 (# 2347:10 Unique 4.08, 4.85 A) &rst ixpk= 2347, nxpk= 10, iat= 86, 21, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 5 GLN HE2+ 2 LYS HN 5.00 (# 2348:10 Unique 1.86, 4.01 A) &rst ixpk= 2348, nxpk= 10, iat= -1, 21, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 98, 99, &end # # 83 GLU HG- 84 THR HN 5.00 (# 2354:10 Unique 3.45, 4.43 A) &rst ixpk= 2354, nxpk= 10, iat= -1,1351, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1343,1344, &end # # 80 LYS HB- 84 THR HN 5.00 (# 2355:10 Unique 3.99, 4.67 A) &rst ixpk= 2355, nxpk= 10, iat= -1,1351, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1277,1278, &end # # 0 AMB 10-2:2356 84 THR HN 5.00 (# 2356:10 Single Ambig) &rst ixpk= 2356, nxpk= 10, iat= -1,1351, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 648, 649, 650, 283, 284, 285, 287, 288, 289, &end # # 81 ILE QG2 84 THR HN 5.00 (# 2357:10 Unique 4.75, 6.04 A) &rst ixpk= 2357, nxpk= 10, iat= -1,1351, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1301,1302,1303, &end # # 81 ILE HG1- 82 LYS HN 5.00 (# 2359:10 Unique 4.20, 4.88 A) &rst ixpk= 2359, nxpk= 10, iat= -1,1314, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1305,1306, &end # # 0 AMB 10-2:2363 82 LYS HN 4.00 (# 2363:10 Single Ambig) &rst ixpk= 2363, nxpk= 10, iat= -1,1314, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1262,1109,1107, &end # # 0 AMB 10-2:2364 82 LYS HN 5.00 (# 2364:10 Single Ambig) &rst ixpk= 2364, nxpk= 10, iat= -1,1314, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1275,1338, &end # # 85 ALA HN 82 LYS HN 5.00 (# 2366:10 Unique 4.37, 4.55 A) &rst ixpk= 2366, nxpk= 10, iat=1365,1314, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 106 PHE HN 104 ASP HN 5.00 (# 2367:10 Unique 3.24, 3.75 A) &rst ixpk= 2367, nxpk= 10, iat=1665,1643, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 17 LEU MDY 83 GLU HN 5.00 (# 2368:10 Unique 4.94, 6.18 A) &rst ixpk= 2368, nxpk= 10, iat= -1,1336, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 283, 284, 285, 287, 288, 289, &end # # 80 LYS HB- 83 GLU HN 5.00 (# 2370:10 Unique 5.05, 5.49 A) &rst ixpk= 2370, nxpk= 10, iat= -1,1336, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1277,1278, &end # # 81 ILE HA 83 GLU HN 5.00 (# 2371:10 Unique 4.21, 4.73 A) &rst ixpk= 2371, nxpk= 10, iat=1297,1336, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:2372 46 GLU HN 5.00 (# 2372:10 Single Ambig) &rst ixpk= 2372, nxpk= 10, iat= -1, 745, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1= 730, 731, 764, 765, 766, &end # # 36 PHE HA 69 MET HN 5.00 (# 2373:10 Unique 4.85, 5.01 A) &rst ixpk= 2373, nxpk= 10, iat= 582,1116, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:2374 69 MET HN 5.00 (# 2374:10 Single Ambig) &rst ixpk= 2374, nxpk= 10, iat= -1,1116, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 628, 629,1134,1135, &end # # 0 AMB 10-2:2375 69 MET HN 5.00 (# 2375:10 Single Ambig) &rst ixpk= 2375, nxpk= 10, iat= -1,1116, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 628, 629,1134,1135, &end # # 77 ASP HB- 79 GLY HN 5.00 (# 2380:10 Unique 2.50, 3.55 A) &rst ixpk= 2380, nxpk= 10, iat= -1,1266, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1244,1245, &end # # 140 VAL MGX 137 GLU HN 5.00 (# 2386:10 Unique 4.40, 6.78 A) &rst ixpk= 2386, nxpk= 10, iat= -1,2154, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=2221,2222,2223,2225,2226,2227, &end # # 54 PHE HD 137 GLU HN 5.00 (# 2388:10 Unique 2.93, 5.59 A) &rst ixpk= 2388, nxpk= 10, iat= -1,2154, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 871, 879, &end # # 59 GLN HN 61 GLN HN 5.00 (# 2389:10 Unique 3.71, 4.06 A) &rst ixpk= 2389, nxpk= 10, iat= 962, 991, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:2390 61 GLN HN 5.00 (# 2390:10 Single Ambig) &rst ixpk= 2390, nxpk= 10, iat= -1, 991, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 485, 486, 482, 483, &end # # 0 AMB 10-2:2391 61 GLN HN 5.00 (# 2391:10 Single Ambig) &rst ixpk= 2391, nxpk= 10, iat= -1, 991, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 479, 480, 923, 924, &end # # 144 LEU MDX 61 GLN HN 5.00 (# 2392:10 Unique 5.09, 6.42 A) &rst ixpk= 2392, nxpk= 10, iat= -1, 991, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=2294,2295,2296,2298,2299,2300, &end # # 62 LEU MDY 61 GLN HN 5.00 (# 2393:10 Unique 3.57, 6.29 A) &rst ixpk= 2393, nxpk= 10, iat= -1, 991, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1017,1018,1019,1021,1022,1023, &end # # 94 ILE HG1- 19 GLY HN 5.00 (# 2394:10 Unique 4.96, 6.04 A) &rst ixpk= 2394, nxpk= 10, iat= -1, 307, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1503,1504, &end # # 93 PRO HB+ 19 GLY HN 5.00 (# 2396:10 Unique 3.51, 4.81 A) &rst ixpk= 2396, nxpk= 10, iat= -1, 307, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1486,1487, &end # # 17 LEU HN 19 GLY HN 5.00 (# 2397:10 Unique 3.15, 3.34 A) &rst ixpk= 2397, nxpk= 10, iat= 274, 307, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 102 LEU HN 100 HIS HN 5.00 (# 2401:10 Unique 4.54, 5.03 A) &rst ixpk= 2401, nxpk= 10, iat=1610,1583, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 97 ASP HB- 100 HIS HN 5.00 (# 2406:10 Unique 1.99, 3.36 A) &rst ixpk= 2406, nxpk= 10, iat= -1,1583, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1552,1553, &end # # 0 AMB 10-2:2409 105 ALA HN 5.00 (# 2409:10 Single Ambig) &rst ixpk= 2409, nxpk= 10, iat= -1,1655, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1614,1615, 138, 139, &end # # 0 AMB 10-2:2410 105 ALA HN 5.00 (# 2410:10 Single Ambig) &rst ixpk= 2410, nxpk= 10, iat= -1,1655, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1689,1690,1704,1705, &end # # 104 ASP HB+ 105 ALA HN 3.00 (# 2411:10 Unique 2.66, 3.48 A) &rst ixpk= 2411, nxpk= 10, iat= -1,1655, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1647,1648, &end # # 103 THR HN 105 ALA HN 5.00 (# 2414:10 Unique 3.96, 4.15 A) &rst ixpk= 2414, nxpk= 10, iat=1629,1655, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 102 LEU HN 105 ALA HN 5.00 (# 2415:10 Unique 4.53, 4.94 A) &rst ixpk= 2415, nxpk= 10, iat=1610,1655, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 102 LEU HN 105 ALA HN 5.00 (# 2416:10 Unique 4.53, 4.94 A) &rst ixpk= 2416, nxpk= 10, iat=1610,1655, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 111 VAL HA 110 TYR HN 5.00 (# 2420:10 Unique 4.08, 4.76 A) &rst ixpk= 2420, nxpk= 10, iat=1752,1729, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 108 ASN HB+ 110 TYR HN 5.00 (# 2421:10 Unique 3.42, 4.98 A) &rst ixpk= 2421, nxpk= 10, iat= -1,1729, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1704,1705, &end # # 111 VAL MGY 110 TYR HN 5.00 (# 2422:10 Unique 2.66, 5.28 A) &rst ixpk= 2422, nxpk= 10, iat= -1,1729, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1756,1757,1758,1760,1761,1762, &end # # 111 VAL MGX 110 TYR HN 5.00 (# 2423:10 Unique 2.66, 5.28 A) &rst ixpk= 2423, nxpk= 10, iat= -1,1729, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1756,1757,1758,1760,1761,1762, &end # # 0 AMB 10-2:2428 139 ARG HN 5.00 (# 2428:10 Single Ambig) &rst ixpk= 2428, nxpk= 10, iat= -1,2191, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=2135,2269, &end # # 122 GLN HE2- 122 GLN HN 5.00 (# 2429:10 Unique 3.70, 5.43 A) &rst ixpk= 2429, nxpk= 10, iat= -1,1923, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1935,1936, &end # # 0 AMB 10-2:2430 0 AMB 10-1:2430 5.00 (# 2430:10 Double Ambig) &rst ixpk= 2430, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1=1969,1970,1587,1588, igr2=1923,1685, &end # # 117 PHE HB+ 122 GLN HN 4.00 (# 2431:10 Unique 2.66, 3.97 A) &rst ixpk= 2431, nxpk= 10, iat= -1,1923, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1852,1853, &end # # 118 ASP HB+ 122 GLN HN 5.00 (# 2432:10 Unique 2.33, 3.26 A) &rst ixpk= 2432, nxpk= 10, iat= -1,1923, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1872,1873, &end # # 118 ASP HB+ 122 GLN HN 5.00 (# 2433:10 Unique 2.33, 3.26 A) &rst ixpk= 2433, nxpk= 10, iat= -1,1923, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1872,1873, &end # # 27 ILE QG2 122 GLN HN 5.00 (# 2434:10 Unique 4.46, 5.26 A) &rst ixpk= 2434, nxpk= 10, iat= -1,1923, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 440, 441, 442, &end # # 0 AMB 10-2:2435 0 AMB 10-1:2435 5.00 (# 2435:10 Double Ambig) &rst ixpk= 2435, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1619,1620,1621,1623,1624,1625, 447, 448, 449, igr2=1685,1923, &end # # 17 LEU MDY 86 ALA HN 5.00 (# 2436:10 Unique 3.08, 5.90 A) &rst ixpk= 2436, nxpk= 10, iat= -1,1375, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 283, 284, 285, 287, 288, 289, &end # # 90 ILE QD1 86 ALA HN 5.00 (# 2437:10 Unique 5.12, 5.97 A) &rst ixpk= 2437, nxpk= 10, iat= -1,1375, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1442,1443,1444, &end # # 71 ARG HG- 72 SER HN 5.00 (# 2438:10 Unique 4.40, 5.14 A) &rst ixpk= 2438, nxpk= 10, iat= -1,1171, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1154,1155, &end # # 76 LEU MDX 72 SER HN 5.00 (# 2439:10 Unique 4.15, 6.83 A) &rst ixpk= 2439, nxpk= 10, iat= -1,1171, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1230,1231,1232,1234,1235,1236, &end # # 3 LEU HN 5 GLN HN 5.00 (# 2441:10 Unique 3.68, 4.48 A) &rst ixpk= 2441, nxpk= 10, iat= 43, 86, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 4 ARG HA 5 GLN HN 4.00 (# 2445:10 Unique 2.89, 3.03 A) &rst ixpk= 2445, nxpk= 10, iat= 64, 86, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 144 LEU MDY 62 LEU HN 5.00 (# 2446:10 Unique 4.41, 5.66 A) &rst ixpk= 2446, nxpk= 10, iat= -1,1008, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=2294,2295,2296,2298,2299,2300, &end # # 62 LEU MDX 62 LEU HN 4.00 (# 2447:10 Unique 1.91, 4.58 A) &rst ixpk= 2447, nxpk= 10, iat= -1,1008, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1017,1018,1019,1021,1022,1023, &end # # 52 ASN HB+ 89 ASP HN 5.00 (# 2448:10 Unique 5.45, 5.88 A) &rst ixpk= 2448, nxpk= 10, iat= -1,1417, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 838, 839, &end # # 90 ILE QD1 89 ASP HN 5.00 (# 2449:10 Unique 3.40, 5.30 A) &rst ixpk= 2449, nxpk= 10, iat= -1,1417, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1442,1443,1444, &end # # 81 ILE QD1 80 LYS HN 5.00 (# 2450:10 Unique 3.57, 5.31 A) &rst ixpk= 2450, nxpk= 10, iat= -1,1273, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1308,1309,1310, &end # # 0 AMB 10-2:2451 0 AMB 10-1:2451 3.00 (# 2451:10 Double Ambig) &rst ixpk= 2451, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, igr1=1280,1281,1604,1605,1606, igr2=1273,1600, &end # # 80 LYS HE- 80 LYS HN 5.00 (# 2452:10 Unique 3.18, 4.88 A) &rst ixpk= 2452, nxpk= 10, iat= -1,1273, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1286,1287, &end # # 0 AMB 10-2:2453 0 AMB 10-1:2453 5.00 (# 2453:10 Double Ambig) &rst ixpk= 2453, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1587,1588,1297, igr2=1600,1273, &end # # 55 ARG HA 54 PHE HN 5.00 (# 2454:10 Unique 5.08, 5.25 A) &rst ixpk= 2454, nxpk= 10, iat= 885, 863, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:2455 54 PHE HN 5.00 (# 2455:10 Single Ambig) &rst ixpk= 2455, nxpk= 10, iat= -1, 863, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 887, 888,2086,2087, &end # # 0 AMB 10-2:2456 54 PHE HN 5.00 (# 2456:10 Single Ambig) &rst ixpk= 2456, nxpk= 10, iat= -1, 863, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 805, 806, 808, 809, &end # # 0 AMB 10-2:2457 54 PHE HN 5.00 (# 2457:10 Single Ambig) &rst ixpk= 2457, nxpk= 10, iat= -1, 863, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 926, 927,1047,1048,1049,1051,1052,1053, &end # # 0 AMB 10-2:2461 138 LYS HN 5.00 (# 2461:10 Single Ambig) &rst ixpk= 2461, nxpk= 10, iat= -1,2169, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1=2144,2145,2146,2148,2149,2150,2106,2107, &end # # 0 AMB 10-2:2462 138 LYS HN 5.00 (# 2462:10 Single Ambig) &rst ixpk= 2462, nxpk= 10, iat= -1,2169, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=2139,2140,2142, &end # # 136 LEU HA 138 LYS HN 5.00 (# 2464:10 Unique 3.59, 3.75 A) &rst ixpk= 2464, nxpk= 10, iat=2137,2169, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 139 ARG HA 138 LYS HN 5.00 (# 2465:10 Unique 4.80, 4.89 A) &rst ixpk= 2465, nxpk= 10, iat=2193,2169, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 125 HIS HD2 125 HIS HN 5.00 (# 2466:10 Unique 4.38, 4.78 A) &rst ixpk= 2466, nxpk= 10, iat=1996,1983, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:2467 125 HIS HN 5.00 (# 2467:10 Single Ambig) &rst ixpk= 2467, nxpk= 10, iat= -1,1983, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=2004,2005,2201,2202, &end # # 0 AMB 10-2:2468 125 HIS HN 5.00 (# 2468:10 Single Ambig) &rst ixpk= 2468, nxpk= 10, iat= -1,1983, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1969,1970,1852,1853, &end # # 124 ARG HG- 125 HIS HN 5.00 (# 2469:10 Unique 4.30, 4.84 A) &rst ixpk= 2469, nxpk= 10, iat= -1,1983, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1966,1967, &end # # 39 ILE QD1 77 ASP HN 5.00 (# 2470:10 Unique 4.30, 5.67 A) &rst ixpk= 2470, nxpk= 10, iat= -1,1240, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 648, 649, 650, &end # # 0 AMB 10-2:2471 0 AMB 10-1:2471 4.00 (# 2471:10 Double Ambig) &rst ixpk= 2471, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1253,1254, 865, igr2=1240, 848, &end # # 147 THR MG2 146 GLU HN 5.00 (# 2473:10 Unique 4.67, 5.89 A) &rst ixpk= 2473, nxpk= 10, iat= -1,2314, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=2335,2336,2337, &end # # 142 ARG HB+ 143 VAL HN 3.00 (# 2474:10 Unique 2.46, 3.31 A) &rst ixpk= 2474, nxpk= 10, iat= -1,2269, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=2249,2250, &end # # 90 ILE HN 88 HIS HN 5.00 (# 2475:10 Unique 3.29, 4.05 A) &rst ixpk= 2475, nxpk= 10, iat=1429,1400, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 90 ILE HG1- 88 HIS HN 5.00 (# 2476:10 Unique 3.38, 4.20 A) &rst ixpk= 2476, nxpk= 10, iat= -1,1400, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1439,1440, &end # # 90 ILE HG1+ 88 HIS HN 5.00 (# 2477:10 Unique 3.38, 4.20 A) &rst ixpk= 2477, nxpk= 10, iat= -1,1400, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1439,1440, &end # # 23 ARG HN 22 THR HN 5.00 (# 2479:10 Unique 4.45, 4.49 A) &rst ixpk= 2479, nxpk= 10, iat= 359, 345, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 130 GLY HA- 136 LEU HN 5.00 (# 2480:10 Unique 3.60, 5.53 A) &rst ixpk= 2480, nxpk= 10, iat= -1,2135, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=2056,2057, &end # # 21 VAL MGX 25 GLN HN 4.00 (# 2481:10 Unique 3.34, 5.73 A) &rst ixpk= 2481, nxpk= 10, iat= -1, 398, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 335, 336, 337, 339, 340, 341, &end # # 23 ARG HN 25 GLN HN 5.00 (# 2482:10 Unique 4.35, 4.56 A) &rst ixpk= 2482, nxpk= 10, iat= 359, 398, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 128 ALA MB 113 ALA HN 5.00 (# 2483:10 Unique 4.12, 5.33 A) &rst ixpk= 2483, nxpk= 10, iat= -1,1780, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=2041,2042,2043, &end # # 35 HIS HB- 113 ALA HN 5.00 (# 2484:10 Unique 3.53, 4.39 A) &rst ixpk= 2484, nxpk= 10, iat= -1,1780, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 567, 568, &end # # 36 PHE HA 113 ALA HN 5.00 (# 2486:10 Unique 4.43, 4.68 A) &rst ixpk= 2486, nxpk= 10, iat= 582,1780, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 129 GLY HN 113 ALA HN 5.00 (# 2488:10 Unique 4.76, 4.97 A) &rst ixpk= 2488, nxpk= 10, iat=2047,1780, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 114 TYR HN 113 ALA HN 5.00 (# 2489:10 Unique 4.18, 4.30 A) &rst ixpk= 2489, nxpk= 10, iat=1790,1780, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 114 TYR HN 113 ALA HN 5.00 (# 2490:10 Unique 4.18, 4.30 A) &rst ixpk= 2490, nxpk= 10, iat=1790,1780, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:2491 113 ALA HN 5.00 (# 2491:10 Single Ambig) &rst ixpk= 2491, nxpk= 10, iat= -1,1780, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 600,1811, &end # # 0 AMB 10-2:2492 45 LYS HN 5.00 (# 2492:10 Single Ambig) &rst ixpk= 2492, nxpk= 10, iat= -1, 723, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1= 684, 747,2074,2075, 619, &end # # 0 AMB 10-2:2493 41 CYS HN 5.00 (# 2493:10 Single Ambig) &rst ixpk= 2493, nxpk= 10, iat= -1, 665, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1=1756,1757,1758,1760,1761,1762, 648, 649, 650, &end # # 42 HIS HA 41 CYS HN 5.00 (# 2494:10 Unique 4.62, 4.82 A) &rst ixpk= 2494, nxpk= 10, iat= 678, 665, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 44 CYS HN 41 CYS HN 5.00 (# 2495:10 Unique 4.44, 4.67 A) &rst ixpk= 2495, nxpk= 10, iat= 712, 665, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 45 LYS HD+ 41 CYS HN 5.00 (# 2499:10 Unique 3.15, 4.21 A) &rst ixpk= 2499, nxpk= 10, iat= -1, 665, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 733, 734, &end # # 102 LEU MDY 11 THR HN 5.00 (# 2500:10 Unique 2.90, 5.83 A) &rst ixpk= 2500, nxpk= 10, iat= -1, 182, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1619,1620,1621,1623,1624,1625, &end # # 9 GLU HB- 11 THR HN 5.00 (# 2501:10 Unique 3.53, 5.00 A) &rst ixpk= 2501, nxpk= 10, iat= -1, 182, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 152, 153, &end # # 10 LEU HN 11 THR HN 5.00 (# 2502:10 Unique 2.93, 3.82 A) &rst ixpk= 2502, nxpk= 10, iat= 163, 182, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 56 ASP HB+ 59 GLN HN 5.00 (# 2504:10 Unique 5.43, 5.70 A) &rst ixpk= 2504, nxpk= 10, iat= -1, 962, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 911, 912, &end # # 0 AMB 10-2:2505 59 GLN HN 5.00 (# 2505:10 Single Ambig) &rst ixpk= 2505, nxpk= 10, iat= -1, 962, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 890, 891, 923, 924, &end # # 0 AMB 10-2:2506 59 GLN HN 5.00 (# 2506:10 Single Ambig) &rst ixpk= 2506, nxpk= 10, iat= -1, 962, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1=1047,1048,1049,1051,1052,1053, 926, 927, &end # # 62 LEU MDY 59 GLN HN 5.00 (# 2507:10 Unique 5.32, 7.61 A) &rst ixpk= 2507, nxpk= 10, iat= -1, 962, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1017,1018,1019,1021,1022,1023, &end # # 0 AMB 10-2:2508 27 ILE HN 5.00 (# 2508:10 Single Ambig) &rst ixpk= 2508, nxpk= 10, iat= -1, 434, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 455, 456, 349,1904, &end # # 2 LYS HN 5 GLN HE2+ 5.00 (# 2515:10 Unique 1.86, 4.01 A) &rst ixpk= 2515, nxpk= 10, iat= 21, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 98, 99, &end # # 3 LEU HN 5 GLN HE2+ 5.00 (# 2516:10 Unique 4.31, 5.41 A) &rst ixpk= 2516, nxpk= 10, iat= 43, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 98, 99, &end # # 0 AMB 10-2:2517 0 AMB 10-1:2517 5.00 (# 2517:10 Double Ambig) &rst ixpk= 2517, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 88, 23, igr2= 98, 99, 98, 99, &end # # 6 PRO HD- 5 GLN HE2+ 5.00 (# 2518:10 Unique 4.93, 6.66 A) &rst ixpk= 2518, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 104, 105, igr2= 98, 99, &end # # 5 GLN HB+ 5 GLN HE2+ 5.00 (# 2519:10 Unique 1.76, 2.97 A) &rst ixpk= 2519, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 90, 91, igr2= 98, 99, &end # # 5 GLN HB- 5 GLN HE2+ 5.00 (# 2520:10 Unique 1.76, 2.97 A) &rst ixpk= 2520, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 90, 91, igr2= 98, 99, &end # # 0 AMB 10-2:2521 0 AMB 10-1:2521 5.00 (# 2521:10 Double Ambig) &rst ixpk= 2521, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.94, r4= 8.44, igr1= 8, 9,1944,1945, igr2= 98, 99, 98, 99, &end # # 1 MET HB+ 5 GLN HE2+ 5.00 (# 2522:10 Unique 1.92, 3.32 A) &rst ixpk= 2522, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 8, 9, igr2= 98, 99, &end # # 90 ILE HG1+ 91 THR HN 5.00 (# 2523:10 Unique 4.13, 5.16 A) &rst ixpk= 2523, nxpk= 10, iat= -1,1448, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1439,1440, &end # # 90 ILE HG1- 91 THR HN 5.00 (# 2524:10 Unique 4.13, 5.16 A) &rst ixpk= 2524, nxpk= 10, iat= -1,1448, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1439,1440, &end # # 92 GLN HB- 91 THR HN 5.00 (# 2525:10 Unique 3.85, 4.95 A) &rst ixpk= 2525, nxpk= 10, iat= -1,1448, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1466,1467, &end # # 92 GLN HA 91 THR HN 5.00 (# 2528:10 Unique 4.46, 4.72 A) &rst ixpk= 2528, nxpk= 10, iat=1464,1448, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 90 ILE HN 91 THR HN 5.00 (# 2529:10 Unique 3.81, 4.23 A) &rst ixpk= 2529, nxpk= 10, iat=1429,1448, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 63 ASN HA 63 ASN HD2+ 5.00 (# 2530:10 Unique 3.81, 4.36 A) &rst ixpk= 2530, nxpk= 10, iat=1029, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1036,1037, &end # # 94 ILE HG1- 18 ASN HD2- 5.00 (# 2532:10 Unique 2.04, 4.49 A) &rst ixpk= 2532, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1503,1504, igr2= 302, 303, &end # # 91 THR MG2 18 ASN HD2- 5.00 (# 2533:10 Unique 4.33, 5.69 A) &rst ixpk= 2533, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1454,1455,1456, igr2= 302, 303, &end # # 94 ILE HB 18 ASN HD2- 5.00 (# 2534:10 Unique 3.93, 5.51 A) &rst ixpk= 2534, nxpk= 10, iat=1497, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 302, 303, &end # # 50 GLN HG+ 52 ASN HD2+ 5.00 (# 2535:10 Unique 5.55, 6.68 A) &rst ixpk= 2535, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 808, 809, igr2= 843, 844, &end # # 36 PHE HB- 108 ASN HD2+ 5.00 (# 2537:10 Unique 1.93, 4.04 A) &rst ixpk= 2537, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 584, 585, igr2=1709,1710, &end # # 0 AMB 10-2:2538 0 AMB 10-1:2538 5.00 (# 2538:10 Double Ambig) &rst ixpk= 2538, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1718,1719,1617, igr2=1709,1710,1709,1710, &end # # 0 AMB 10-2:2539 117 PHE HN 5.00 (# 2539:10 Single Ambig) &rst ixpk= 2539, nxpk= 10, iat= -1,1848, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=2221,2222,2223,2225,2226,2227,1949,1950,1951,1953, 1954,1955, &end # # 120 THR MG2 122 GLN HE2- 5.00 (# 2542:10 Unique 1.91, 4.23 A) &rst ixpk= 2542, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1908,1909,1910, igr2=1935,1936, &end # # 3 LEU MDX 126 PHE HN 5.00 (# 2544:10 Unique 3.13, 5.68 A) &rst ixpk= 2544, nxpk= 10, iat= -1,2000, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 52, 53, 54, 56, 57, 58, &end # # 108 ASN HN 109 GLU HN 5.00 (# 2546:10 Unique 4.25, 4.52 A) &rst ixpk= 2546, nxpk= 10, iat=1700,1714, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 111 VAL MGX 37 TRP HN 5.00 (# 2550:10 Unique 2.61, 5.05 A) &rst ixpk= 2550, nxpk= 10, iat= -1, 600, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1756,1757,1758,1760,1761,1762, &end # # 67 VAL HB 37 TRP HN 5.00 (# 2551:10 Unique 3.87, 4.14 A) &rst ixpk= 2551, nxpk= 10, iat=1087, 600, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:2554 136 LEU HN 5.00 (# 2554:10 Single Ambig) &rst ixpk= 2554, nxpk= 10, iat= -1,2135, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1=2090,2091,2092,2176,2177, &end # # 2 LYS HN 5 GLN HN 5.00 (# 2555:10 Unique 4.08, 4.85 A) &rst ixpk= 2555, nxpk= 10, iat= 21, 86, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:2557 53 GLU HN 5.00 (# 2557:10 Single Ambig) &rst ixpk= 2557, nxpk= 10, iat= -1, 848, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 805, 806, 808, 809, &end # # 119 LYS HA 29 GLU HN 5.00 (# 2558:10 Unique 3.98, 4.41 A) &rst ixpk= 2558, nxpk= 10, iat=1882, 460, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 102 LEU HA 104 ASP HN 5.00 (# 2562:10 Unique 3.24, 3.38 A) &rst ixpk= 2562, nxpk= 10, iat=1612,1643, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 97 ASP HA 98 SER HN 4.00 (# 2564:10 Unique 2.27, 2.67 A) &rst ixpk= 2564, nxpk= 10, iat=1550,1560, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 98 SER HB+ 98 SER HN 4.00 (# 2565:10 Unique 2.20, 2.96 A) &rst ixpk= 2565, nxpk= 10, iat= -1,1560, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1564,1565, &end # # 97 ASP HA 99 ASP HN 5.00 (# 2566:10 Unique 3.51, 4.15 A) &rst ixpk= 2566, nxpk= 10, iat=1550,1571, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 96 VAL MGX 98 SER HN 5.00 (# 2567:10 Unique 2.93, 6.23 A) &rst ixpk= 2567, nxpk= 10, iat= -1,1560, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1538,1539,1540,1542,1543,1544, &end # # 45 LYS HA 48 MET HN 4.00 (# 2568:10 Unique 2.88, 3.18 A) &rst ixpk= 2568, nxpk= 10, iat= 725, 770, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:2569 0 AMB 10-1:2569 4.00 (# 2569:10 Double Ambig) &rst ixpk= 2569, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 803,1109, igr2= 848,1240, &end # # 123 LEU HN 124 ARG HN 5.00 (# 2570:10 Unique 4.44, 4.56 A) &rst ixpk= 2570, nxpk= 10, iat=1940,1959, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 124 ARG HG+ 125 HIS HN 5.00 (# 2571:10 Unique 4.30, 4.84 A) &rst ixpk= 2571, nxpk= 10, iat= -1,1983, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1966,1967, &end # # 63 ASN HA 63 ASN HD2- 5.00 (# 2572:10 Unique 3.81, 4.36 A) &rst ixpk= 2572, nxpk= 10, iat=1029, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1036,1037, &end # # 116 VAL HN 117 PHE HN 5.00 (# 2573:10 Unique 4.25, 4.46 A) &rst ixpk= 2573, nxpk= 10, iat=1832,1848, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 34 ILE HN 117 PHE HN 5.00 (# 2574:10 Unique 4.78, 4.89 A) &rst ixpk= 2574, nxpk= 10, iat= 544,1848, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:2575 33 LEU HN 4.00 (# 2575:10 Single Ambig) &rst ixpk= 2575, nxpk= 10, iat= -1, 525, r1= 1.30, r2= 1.80, r3= 6.21, r4= 6.71, igr1= 534, 535, 536, 538, 539, 540,1047,1048,1049,1051, 1052,1053,1012,1013, &end # # 94 ILE HG1- 94 ILE HN 5.00 (# 2576:10 Unique 2.04, 3.02 A) &rst ixpk= 2576, nxpk= 10, iat= -1,1493, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1503,1504, &end # # 90 ILE QG2 90 ILE HN 4.00 (# 2577:10 Unique 3.11, 4.18 A) &rst ixpk= 2577, nxpk= 10, iat= -1,1429, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1435,1436,1437, &end # # 55 ARG HA 55 ARG HN 5.00 (# 2578:10 Unique 2.70, 2.74 A) &rst ixpk= 2578, nxpk= 10, iat= 885, 883, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 55 ARG HB+ 55 ARG HN 4.00 (# 2579:10 Unique 2.03, 2.52 A) &rst ixpk= 2579, nxpk= 10, iat= -1, 883, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 887, 888, &end # # 138 LYS HB+ 139 ARG HN 3.00 (# 2580:10 Unique 2.49, 3.47 A) &rst ixpk= 2580, nxpk= 10, iat= -1,2191, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=2173,2174, &end # # 52 ASN HA 55 ARG HN 4.00 (# 2581:10 Unique 3.45, 3.72 A) &rst ixpk= 2581, nxpk= 10, iat= 836, 883, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:2582 25 GLN HN 3.00 (# 2582:10 Single Ambig) &rst ixpk= 2582, nxpk= 10, iat= -1, 398, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 390, 391, 405, 406, &end # # 0 AMB 10-2:2583 95 PHE HN 5.00 (# 2583:10 Single Ambig) &rst ixpk= 2583, nxpk= 10, iat= -1,1512, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1099,1548, &end # # 0 AMB 10-2:2585 37 TRP HN 5.00 (# 2585:10 Single Ambig) &rst ixpk= 2585, nxpk= 10, iat= -1, 600, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 604, 605, 584, 585, &end # # 107 GLU HG- 107 GLU HN 4.00 (# 2586:10 Unique 4.05, 4.41 A) &rst ixpk= 2586, nxpk= 10, iat= -1,1685, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1692,1693, &end # # 107 GLU HB+ 107 GLU HN 3.00 (# 2587:10 Unique 3.06, 3.57 A) &rst ixpk= 2587, nxpk= 10, iat= -1,1685, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1689,1690, &end # # 30 LYS HB+ 30 LYS HN 4.00 (# 2588:10 Unique 2.40, 3.13 A) &rst ixpk= 2588, nxpk= 10, iat= -1, 475, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 479, 480, &end # # 37 TRP HD1 0 AMB 10-1:2589 5.00 (# 2589:10 Single Ambig) &rst ixpk= 2589, nxpk= 10, iat= 608, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1099, 563, &end # # 119 LYS HA 32 THR HN 5.00 (# 2590:10 Unique 3.72, 3.90 A) &rst ixpk= 2590, nxpk= 10, iat=1882, 511, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 14 LYS HB+ 14 LYS HN 5.00 (# 2592:10 Unique 2.39, 3.24 A) &rst ixpk= 2592, nxpk= 10, iat= -1, 218, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 222, 223, &end # # 106 PHE HA 107 GLU HN 4.00 (# 2594:10 Unique 3.50, 3.57 A) &rst ixpk= 2594, nxpk= 10, iat=1667,1685, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:2595 0 AMB 10-1:2595 4.00 (# 2595:10 Double Ambig) &rst ixpk= 2595, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1918,1919,1633, igr2=1923,1685, &end # # 122 GLN HB+ 122 GLN HN 4.00 (# 2596:10 Unique 2.16, 3.08 A) &rst ixpk= 2596, nxpk= 10, iat= -1,1923, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1927,1928, &end # # 123 LEU HN 7 MET HN 5.00 (# 2597:10 Unique 3.64, 4.52 A) &rst ixpk= 2597, nxpk= 10, iat=1940, 117, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 125 HIS HD2 126 PHE HN 5.00 (# 2598:10 Unique 2.40, 2.96 A) &rst ixpk= 2598, nxpk= 10, iat=1996,2000, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 102 LEU MDX 101 ALA HN 5.00 (# 2600:10 Unique 3.07, 5.82 A) &rst ixpk= 2600, nxpk= 10, iat= -1,1600, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1619,1620,1621,1623,1624,1625, &end # # 0 AMB 10-2:2601 33 LEU HN 5.00 (# 2601:10 Single Ambig) &rst ixpk= 2601, nxpk= 10, iat= -1, 525, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 532, 422, 419, 420, &end # # 65 VAL HN 64 VAL HA 3.00 (# 0:20 Unique 2.20, 2.30 A) &rst ixpk= 0, nxpk= 20, iat=1057,1043, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 64 VAL HN 64 VAL HA 5.00 (# 1:20 Unique 2.89, 2.93 A) &rst ixpk= 1, nxpk= 20, iat=1041,1043, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 33 LEU HN 64 VAL HA 5.00 (# 2:20 Unique 2.57, 2.99 A) &rst ixpk= 2, nxpk= 20, iat= 525,1043, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 33 LEU HN 32 THR HA 4.00 (# 4:20 Unique 2.21, 2.31 A) &rst ixpk= 4, nxpk= 20, iat= 525, 513, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 63 ASN HN 32 THR HA 4.00 (# 6:20 Unique 2.74, 2.92 A) &rst ixpk= 6, nxpk= 20, iat=1027, 513, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 32 THR HN 32 THR HA 5.00 (# 7:20 Unique 2.93, 2.94 A) &rst ixpk= 7, nxpk= 20, iat= 511, 513, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 35 HIS HN 34 ILE HA 3.00 (# 8:20 Unique 2.18, 2.18 A) &rst ixpk= 8, nxpk= 20, iat= 563, 546, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 34 ILE HN 34 ILE HA 5.00 (# 9:20 Unique 2.92, 2.94 A) &rst ixpk= 9, nxpk= 20, iat= 544, 546, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 66 ALA HN 94 ILE HA 5.00 (# 10:20 Unique 2.30, 2.69 A) &rst ixpk= 10, nxpk= 20, iat=1073,1495, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 95 PHE HN 94 ILE HA 4.00 (# 11:20 Unique 2.18, 2.19 A) &rst ixpk= 11, nxpk= 20, iat=1512,1495, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 35 HIS HA 114 TYR HA 5.00 (# 12:20 Unique 1.86, 1.94 A) &rst ixpk= 12, nxpk= 20, iat= 565,1792, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 115 TYR HN 114 TYR HA 4.00 (# 13:20 Unique 2.19, 2.20 A) &rst ixpk= 13, nxpk= 20, iat=1811,1792, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 114 TYR HN 114 TYR HA 5.00 (# 14:20 Unique 2.89, 2.92 A) &rst ixpk= 14, nxpk= 20, iat=1790,1792, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:15 114 TYR HA 6.00 (# 15:20 Single Ambig) &rst ixpk= 15, nxpk= 20, iat= -1,1792, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 576,1739,1744, &end # # 17 LEU HN 16 TRP HA 4.00 (# 16:20 Unique 2.21, 2.27 A) &rst ixpk= 16, nxpk= 20, iat= 274, 252, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 96 VAL HN 16 TRP HA 5.00 (# 17:20 Unique 2.92, 3.63 A) &rst ixpk= 17, nxpk= 20, iat=1532, 252, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 37 TRP HN 36 PHE HA 4.00 (# 19:20 Unique 2.19, 2.22 A) &rst ixpk= 19, nxpk= 20, iat= 600, 582, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 113 ALA HN 36 PHE HA 6.00 (# 20:20 Unique 4.43, 4.68 A) &rst ixpk= 20, nxpk= 20, iat=1780, 582, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 20-2:21 36 PHE HA 5.00 (# 21:20 Single Ambig) &rst ixpk= 21, nxpk= 20, iat= -1, 582, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 608, 588, 596, &end # # 110 TYR HE 36 PHE HA 5.00 (# 22:20 Unique 5.08, 7.21 A) &rst ixpk= 22, nxpk= 20, iat= -1, 582, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1739,1744, &end # # 67 VAL HN 36 PHE HA 5.00 (# 23:20 Unique 2.24, 2.48 A) &rst ixpk= 23, nxpk= 20, iat=1083, 582, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 117 PHE HN 117 PHE HA 5.00 (# 24:20 Unique 2.91, 2.92 A) &rst ixpk= 24, nxpk= 20, iat=1848,1850, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 124 ARG HN 117 PHE HA 5.00 (# 25:20 Unique 2.54, 2.75 A) &rst ixpk= 25, nxpk= 20, iat=1959,1850, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 118 ASP HN 117 PHE HA 4.00 (# 26:20 Unique 2.19, 2.22 A) &rst ixpk= 26, nxpk= 20, iat=1868,1850, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 125 HIS HN 117 PHE HA 5.00 (# 27:20 Unique 4.21, 4.35 A) &rst ixpk= 27, nxpk= 20, iat=1983,1850, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 37 TRP HN 37 TRP HA 5.00 (# 30:20 Unique 2.88, 2.92 A) &rst ixpk= 30, nxpk= 20, iat= 600, 602, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 38 SER HN 37 TRP HA 4.00 (# 31:20 Unique 2.32, 2.44 A) &rst ixpk= 31, nxpk= 20, iat= 624, 602, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 126 PHE HN 126 PHE HA 4.00 (# 32:20 Unique 2.87, 2.89 A) &rst ixpk= 32, nxpk= 20, iat=2000,2002, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 116 VAL HN 126 PHE HA 5.00 (# 33:20 Unique 2.88, 3.03 A) &rst ixpk= 33, nxpk= 20, iat=1832,2002, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 127 GLN HN 126 PHE HA 3.00 (# 34:20 Unique 2.19, 2.21 A) &rst ixpk= 34, nxpk= 20, iat=2020,2002, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 115 TYR HE 126 PHE HA 5.00 (# 35:20 Unique 5.16, 5.82 A) &rst ixpk= 35, nxpk= 20, iat= -1,2002, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1821,1826, &end # # 125 HIS HD2 126 PHE HA 5.00 (# 36:20 Unique 2.88, 3.12 A) &rst ixpk= 36, nxpk= 20, iat=1996,2002, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 117 PHE HN 33 LEU HA 5.00 (# 37:20 Unique 3.27, 3.45 A) &rst ixpk= 37, nxpk= 20, iat=1848, 527, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 34 ILE HN 33 LEU HA 4.00 (# 38:20 Unique 2.18, 2.19 A) &rst ixpk= 38, nxpk= 20, iat= 544, 527, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 33 LEU HN 33 LEU HA 5.00 (# 39:20 Unique 2.90, 2.92 A) &rst ixpk= 39, nxpk= 20, iat= 525, 527, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:40 33 LEU HA 5.00 (# 40:20 Single Ambig) &rst ixpk= 40, nxpk= 20, iat= -1, 527, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1057, 563,1027, &end # # 35 HIS HN 35 HIS HA 5.00 (# 41:20 Unique 2.93, 2.93 A) &rst ixpk= 41, nxpk= 20, iat= 563, 565, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 36 PHE HN 35 HIS HA 4.00 (# 43:20 Unique 2.19, 2.24 A) &rst ixpk= 43, nxpk= 20, iat= 580, 565, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 20-2:44 64 VAL HA 5.00 (# 44:20 Single Ambig) &rst ixpk= 44, nxpk= 20, iat= -1,1043, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1061, 554, 555, &end # # 33 LEU HB- 64 VAL HA 5.00 (# 45:20 Unique 2.27, 3.35 A) &rst ixpk= 45, nxpk= 20, iat= -1,1043, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 529, 530, &end # # 33 LEU HB+ 64 VAL HA 5.00 (# 46:20 Unique 2.27, 3.35 A) &rst ixpk= 46, nxpk= 20, iat= -1,1043, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 529, 530, &end # # 64 VAL HB 64 VAL HA 4.00 (# 47:20 Unique 2.94, 2.98 A) &rst ixpk= 47, nxpk= 20, iat=1045,1043, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 64 VAL MGY 64 VAL HA 3.00 (# 48:20 Unique 2.01, 3.15 A) &rst ixpk= 48, nxpk= 20, iat= -1,1043, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=1047,1048,1049,1051,1052,1053, &end # # 64 VAL MGX 64 VAL HA 3.00 (# 49:20 Unique 2.01, 3.15 A) &rst ixpk= 49, nxpk= 20, iat= -1,1043, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=1047,1048,1049,1051,1052,1053, &end # # 0 AMB 20-2:51 64 VAL HA 5.00 (# 51:20 Single Ambig) &rst ixpk= 51, nxpk= 20, iat= -1,1043, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 527, 546, &end # # 62 LEU HA 32 THR HA 6.00 (# 52:20 Unique 4.51, 4.94 A) &rst ixpk= 52, nxpk= 20, iat=1010, 513, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 63 ASN HB- 32 THR HA 5.00 (# 53:20 Unique 2.08, 3.23 A) &rst ixpk= 53, nxpk= 20, iat= -1, 513, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1031,1032, &end # # 63 ASN HB+ 32 THR HA 5.00 (# 54:20 Unique 2.08, 3.23 A) &rst ixpk= 54, nxpk= 20, iat= -1, 513, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1031,1032, &end # # 0 AMB 20-2:55 32 THR HA 5.00 (# 55:20 Single Ambig) &rst ixpk= 55, nxpk= 20, iat= -1, 513, r1= 1.30, r2= 1.80, r3= 7.34, r4= 7.84, igr1=1012,1013, 504, 505, 554, 555, 501, 502, 479, 480, &end # # 32 THR MG2 32 THR HA 4.00 (# 56:20 Unique 2.49, 3.34 A) &rst ixpk= 56, nxpk= 20, iat= -1, 513, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 517, 518, 519, &end # # 0 AMB 20-2:57 32 THR HA 4.00 (# 57:20 Single Ambig) &rst ixpk= 57, nxpk= 20, iat= -1, 513, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1017,1018,1019,1021,1022,1023, 424, 425, 426, 428, 429, 430, &end # # 65 VAL MGX 34 ILE HA 4.00 (# 58:20 Unique 1.89, 3.72 A) &rst ixpk= 58, nxpk= 20, iat= -1, 546, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1063,1064,1065,1067,1068,1069, &end # # 34 ILE HG1+ 34 ILE HA 4.00 (# 59:20 Unique 2.44, 2.92 A) &rst ixpk= 59, nxpk= 20, iat= -1, 546, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 554, 555, &end # # 34 ILE HG1- 34 ILE HA 4.00 (# 60:20 Unique 2.44, 2.92 A) &rst ixpk= 60, nxpk= 20, iat= -1, 546, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 554, 555, &end # # 34 ILE QG2 34 ILE HA 4.00 (# 61:20 Unique 2.24, 3.06 A) &rst ixpk= 61, nxpk= 20, iat= -1, 546, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 550, 551, 552, &end # # 64 VAL HA 34 ILE HA 5.00 (# 62:20 Unique 4.68, 4.95 A) &rst ixpk= 62, nxpk= 20, iat=1043, 546, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 94 ILE QG2 94 ILE HA 4.00 (# 63:20 Unique 2.22, 3.08 A) &rst ixpk= 63, nxpk= 20, iat= -1,1495, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1499,1500,1501, &end # # 0 AMB 20-2:64 94 ILE HA 6.00 (# 64:20 Single Ambig) &rst ixpk= 64, nxpk= 20, iat= -1,1495, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1=1497,1061, &end # # 94 ILE HG1+ 94 ILE HA 6.00 (# 65:20 Unique 2.32, 3.15 A) &rst ixpk= 65, nxpk= 20, iat= -1,1495, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1=1503,1504, &end # # 35 HIS HB- 114 TYR HA 5.00 (# 66:20 Unique 1.82, 2.50 A) &rst ixpk= 66, nxpk= 20, iat= -1,1792, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 567, 568, &end # # 114 TYR HB- 114 TYR HA 5.00 (# 67:20 Unique 2.32, 2.69 A) &rst ixpk= 67, nxpk= 20, iat= -1,1792, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1794,1795, &end # # 35 HIS HB+ 114 TYR HA 5.00 (# 68:20 Unique 1.82, 2.50 A) &rst ixpk= 68, nxpk= 20, iat= -1,1792, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 567, 568, &end # # 114 TYR HB+ 114 TYR HA 5.00 (# 69:20 Unique 2.32, 2.69 A) &rst ixpk= 69, nxpk= 20, iat= -1,1792, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1794,1795, &end # # 33 LEU MDY 114 TYR HA 5.00 (# 70:20 Unique 3.36, 5.16 A) &rst ixpk= 70, nxpk= 20, iat= -1,1792, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 534, 535, 536, 538, 539, 540, &end # # 16 TRP HB- 16 TRP HA 4.00 (# 71:20 Unique 2.24, 2.49 A) &rst ixpk= 71, nxpk= 20, iat= -1, 252, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 254, 255, &end # # 16 TRP HB+ 16 TRP HA 4.00 (# 72:20 Unique 2.24, 2.49 A) &rst ixpk= 72, nxpk= 20, iat= -1, 252, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 254, 255, &end # # 0 AMB 20-2:73 16 TRP HA 5.00 (# 73:20 Single Ambig) &rst ixpk= 73, nxpk= 20, iat= -1, 252, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 281, 278, 279, &end # # 15 ALA MB 16 TRP HA 6.00 (# 74:20 Unique 4.32, 5.03 A) &rst ixpk= 74, nxpk= 20, iat= -1, 252, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 244, 245, 246, &end # # 0 AMB 20-2:75 16 TRP HA 5.00 (# 75:20 Single Ambig) &rst ixpk= 75, nxpk= 20, iat= -1, 252, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1538,1539,1540,1542,1543,1544, 283, 284, 285, 287, 288, 289, &end # # 0 AMB 20-2:76 16 TRP HA 5.00 (# 76:20 Single Ambig) &rst ixpk= 76, nxpk= 20, iat= -1, 252, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1538,1539,1540,1542,1543,1544, 283, 284, 285, 287, 288, 289, &end # # 36 PHE HB- 36 PHE HA 4.00 (# 77:20 Unique 2.47, 2.83 A) &rst ixpk= 77, nxpk= 20, iat= -1, 582, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 584, 585, &end # # 67 VAL HB 36 PHE HA 4.00 (# 78:20 Unique 2.06, 2.54 A) &rst ixpk= 78, nxpk= 20, iat=1087, 582, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 111 VAL MGX 36 PHE HA 5.00 (# 79:20 Unique 3.67, 5.75 A) &rst ixpk= 79, nxpk= 20, iat= -1, 582, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1756,1757,1758,1760,1761,1762, &end # # 67 VAL MGY 36 PHE HA 5.00 (# 80:20 Unique 2.00, 4.48 A) &rst ixpk= 80, nxpk= 20, iat= -1, 582, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1089,1090,1091,1093,1094,1095, &end # # 67 VAL MGX 36 PHE HA 5.00 (# 81:20 Unique 2.00, 4.48 A) &rst ixpk= 81, nxpk= 20, iat= -1, 582, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1089,1090,1091,1093,1094,1095, &end # # 0 AMB 20-2:82 117 PHE HA 5.00 (# 82:20 Single Ambig) &rst ixpk= 82, nxpk= 20, iat= -1,1850, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1= 128, 129, 130,1944,1945, &end # # 123 LEU MDX 117 PHE HA 5.00 (# 83:20 Unique 3.40, 5.61 A) &rst ixpk= 83, nxpk= 20, iat= -1,1850, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1949,1950,1951,1953,1954,1955, &end # # 123 LEU MDY 117 PHE HA 5.00 (# 84:20 Unique 3.40, 5.61 A) &rst ixpk= 84, nxpk= 20, iat= -1,1850, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1949,1950,1951,1953,1954,1955, &end # # 123 LEU HA 117 PHE HA 5.00 (# 85:20 Unique 2.28, 2.53 A) &rst ixpk= 85, nxpk= 20, iat=1942,1850, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:86 117 PHE HA 5.00 (# 86:20 Single Ambig) &rst ixpk= 86, nxpk= 20, iat= -1,1850, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1852,1853,1969,1970, &end # # 117 PHE HB+ 117 PHE HA 5.00 (# 87:20 Unique 2.48, 2.82 A) &rst ixpk= 87, nxpk= 20, iat= -1,1850, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1852,1853, &end # # 37 TRP HB- 37 TRP HA 5.00 (# 89:20 Unique 2.25, 2.43 A) &rst ixpk= 89, nxpk= 20, iat= -1, 602, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 604, 605, &end # # 0 AMB 20-2:90 37 TRP HA 4.00 (# 90:20 Single Ambig) &rst ixpk= 90, nxpk= 20, iat= -1, 602, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1773,1774,1754, &end # # 111 VAL MGY 37 TRP HA 5.00 (# 91:20 Unique 1.97, 3.91 A) &rst ixpk= 91, nxpk= 20, iat= -1, 602, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1756,1757,1758,1760,1761,1762, &end # # 0 AMB 20-2:93 126 PHE HA 5.00 (# 93:20 Single Ambig) &rst ixpk= 93, nxpk= 20, iat= -1,2002, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1838,1839,1840,1842,1843,1844,1949,1950,1951,1953, 1954,1955, &end # # 0 AMB 20-2:94 126 PHE HA 5.00 (# 94:20 Single Ambig) &rst ixpk= 94, nxpk= 20, iat= -1,2002, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1949,1950,1951,1953,1954,1955,2144,2145,2146,2148, 2149,2150, &end # # 115 TYR HA 126 PHE HA 4.00 (# 95:20 Unique 1.96, 2.12 A) &rst ixpk= 95, nxpk= 20, iat=1813,2002, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 126 PHE HB+ 126 PHE HA 4.00 (# 96:20 Unique 2.32, 2.65 A) &rst ixpk= 96, nxpk= 20, iat= -1,2002, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=2004,2005, &end # # 126 PHE HB- 126 PHE HA 4.00 (# 97:20 Unique 2.32, 2.65 A) &rst ixpk= 97, nxpk= 20, iat= -1,2002, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=2004,2005, &end # # 97 ASP HB+ 97 ASP HA 5.00 (# 99:20 Unique 2.35, 2.76 A) &rst ixpk= 99, nxpk= 20, iat= -1,1550, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1552,1553, &end # # 33 LEU HB+ 33 LEU HA 5.00 (# 100:20 Unique 2.28, 2.69 A) &rst ixpk= 100, nxpk= 20, iat= -1, 527, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 529, 530, &end # # 33 LEU HG 33 LEU HA 5.00 (# 101:20 Unique 2.51, 3.31 A) &rst ixpk= 101, nxpk= 20, iat= 532, 527, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 33 LEU HB- 33 LEU HA 4.00 (# 102:20 Unique 2.28, 2.69 A) &rst ixpk= 102, nxpk= 20, iat= -1, 527, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 529, 530, &end # # 33 LEU MDY 33 LEU HA 3.00 (# 103:20 Unique 2.11, 3.86 A) &rst ixpk= 103, nxpk= 20, iat= -1, 527, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 534, 535, 536, 538, 539, 540, &end # # 0 AMB 20-2:104 33 LEU HA 4.00 (# 104:20 Single Ambig) &rst ixpk= 104, nxpk= 20, iat= -1, 527, r1= 1.30, r2= 1.80, r3= 6.28, r4= 6.78, igr1= 557, 558, 559,1838,1839,1840,1842,1843,1844,1838, 1839,1840,1842,1843,1844, &end # # 116 VAL HA 33 LEU HA 4.00 (# 105:20 Unique 2.45, 2.62 A) &rst ixpk= 105, nxpk= 20, iat=1834, 527, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 114 TYR HA 35 HIS HA 4.00 (# 106:20 Unique 1.86, 1.94 A) &rst ixpk= 106, nxpk= 20, iat=1792, 565, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 35 HIS HB+ 35 HIS HA 4.00 (# 107:20 Unique 2.22, 2.47 A) &rst ixpk= 107, nxpk= 20, iat= -1, 565, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 567, 568, &end # # 35 HIS HB- 35 HIS HA 4.00 (# 108:20 Unique 2.22, 2.47 A) &rst ixpk= 108, nxpk= 20, iat= -1, 565, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 567, 568, &end # # 117 PHE HE 32 THR HB 6.00 (# 109:20 Unique 5.66, 6.53 A) &rst ixpk= 109, nxpk= 20, iat= -1, 515, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1=1858,1862, &end # # 32 THR HG1 32 THR HB 4.00 (# 110:20 Unique 2.21, 2.25 A) &rst ixpk= 110, nxpk= 20, iat= 521, 515, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 32 THR HN 32 THR HB 5.00 (# 111:20 Unique 2.18, 2.31 A) &rst ixpk= 111, nxpk= 20, iat= 511, 515, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 117 PHE HN 32 THR HB 5.00 (# 112:20 Unique 3.95, 4.26 A) &rst ixpk= 112, nxpk= 20, iat=1848, 515, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 12 GLY HN 11 THR HB 5.00 (# 113:20 Unique 3.77, 4.21 A) &rst ixpk= 113, nxpk= 20, iat= 196, 186, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 11 THR HN 11 THR HB 5.00 (# 114:20 Unique 3.21, 3.35 A) &rst ixpk= 114, nxpk= 20, iat= 182, 186, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 11 THR HA 11 THR HB 4.00 (# 115:20 Unique 2.37, 2.44 A) &rst ixpk= 115, nxpk= 20, iat= 184, 186, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 147 THR HN 147 THR HB 4.00 (# 117:20 Unique 2.22, 2.69 A) &rst ixpk= 117, nxpk= 20, iat=2329,2333, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 91 THR HN 91 THR HB 5.00 (# 118:20 Unique 3.51, 3.62 A) &rst ixpk= 118, nxpk= 20, iat=1448,1452, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 85 ALA HN 84 THR HB 5.00 (# 119:20 Unique 2.29, 2.83 A) &rst ixpk= 119, nxpk= 20, iat=1365,1355, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 84 THR HN 84 THR HB 5.00 (# 120:20 Unique 1.97, 2.14 A) &rst ixpk= 120, nxpk= 20, iat=1351,1355, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 84 THR HN 84 THR HA 5.00 (# 124:20 Unique 2.71, 2.76 A) &rst ixpk= 124, nxpk= 20, iat=1351,1353, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 87 GLU HN 84 THR HA 5.00 (# 125:20 Unique 3.32, 3.56 A) &rst ixpk= 125, nxpk= 20, iat=1385,1353, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 140 VAL HN 140 VAL HA 4.00 (# 126:20 Unique 2.77, 2.84 A) &rst ixpk= 126, nxpk= 20, iat=2215,2217, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 141 ASN HN 140 VAL HA 5.00 (# 127:20 Unique 3.51, 3.59 A) &rst ixpk= 127, nxpk= 20, iat=2231,2217, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 85 ALA HN 84 THR HA 6.00 (# 128:20 Unique 3.57, 3.60 A) &rst ixpk= 128, nxpk= 20, iat=1365,1353, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 143 VAL HN 140 VAL HA 4.00 (# 129:20 Unique 3.14, 3.27 A) &rst ixpk= 129, nxpk= 20, iat=2269,2217, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 52 ASN HN 51 VAL HA 5.00 (# 130:20 Unique 3.57, 3.59 A) &rst ixpk= 130, nxpk= 20, iat= 834, 820, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 40 SER HN 38 SER HB+ 5.00 (# 131:20 Unique 1.91, 3.21 A) &rst ixpk= 131, nxpk= 20, iat= 654, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 628, 629, &end # # 0 AMB 20-2:132 51 VAL HA 4.00 (# 132:20 Single Ambig) &rst ixpk= 132, nxpk= 20, iat= -1, 820, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 818, 863, &end # # 52 ASN HN 49 PRO HA 5.00 (# 134:20 Unique 3.15, 3.27 A) &rst ixpk= 134, nxpk= 20, iat= 834, 797, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:135 49 PRO HA 5.00 (# 135:20 Single Ambig) &rst ixpk= 135, nxpk= 20, iat= -1, 797, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 848, 818, &end # # 50 GLN HN 49 PRO HA 5.00 (# 136:20 Unique 3.44, 3.47 A) &rst ixpk= 136, nxpk= 20, iat= 801, 797, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 52 ASN HD2+ 49 PRO HA 5.00 (# 137:20 Unique 1.88, 2.82 A) &rst ixpk= 137, nxpk= 20, iat= -1, 797, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 843, 844, &end # # 81 ILE HN 81 ILE HA 5.00 (# 138:20 Unique 2.66, 2.70 A) &rst ixpk= 138, nxpk= 20, iat=1295,1297, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 144 LEU HN 143 VAL HA 5.00 (# 139:20 Unique 3.45, 3.53 A) &rst ixpk= 139, nxpk= 20, iat=2285,2271, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 143 VAL HN 143 VAL HA 4.00 (# 140:20 Unique 2.76, 2.83 A) &rst ixpk= 140, nxpk= 20, iat=2269,2271, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 82 LYS HN 81 ILE HA 5.00 (# 141:20 Unique 3.56, 3.61 A) &rst ixpk= 141, nxpk= 20, iat=1314,1297, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 39 ILE HN 39 ILE HA 5.00 (# 142:20 Unique 2.75, 2.83 A) &rst ixpk= 142, nxpk= 20, iat= 635, 637, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:143 39 ILE HA 5.00 (# 143:20 Single Ambig) &rst ixpk= 143, nxpk= 20, iat= -1, 637, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 654, 665, &end # # 37 TRP HZ3 39 ILE HA 5.00 (# 144:20 Unique 4.16, 4.59 A) &rst ixpk= 144, nxpk= 20, iat= 617, 637, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 88 HIS HD2 39 ILE HA 6.00 (# 145:20 Unique 4.66, 5.42 A) &rst ixpk= 145, nxpk= 20, iat=1413, 637, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 79 GLY HN 78 PRO HA 5.00 (# 147:20 Unique 3.27, 3.32 A) &rst ixpk= 147, nxpk= 20, iat=1266,1262, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 82 LYS HN 78 PRO HA 5.00 (# 148:20 Unique 3.76, 3.96 A) &rst ixpk= 148, nxpk= 20, iat=1314,1262, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 81 ILE HN 78 PRO HA 4.00 (# 149:20 Unique 3.01, 3.41 A) &rst ixpk= 149, nxpk= 20, iat=1295,1262, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 97 ASP HN 96 VAL HA 5.00 (# 150:20 Unique 2.19, 2.68 A) &rst ixpk= 150, nxpk= 20, iat=1548,1534, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 44 CYS HN 44 CYS HA 5.00 (# 152:20 Unique 2.71, 2.79 A) &rst ixpk= 152, nxpk= 20, iat= 712, 714, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:153 44 CYS HA 5.00 (# 153:20 Single Ambig) &rst ixpk= 153, nxpk= 20, iat= -1, 714, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 723,1780, &end # # 0 AMB 20-2:154 44 CYS HA 5.00 (# 154:20 Single Ambig) &rst ixpk= 154, nxpk= 20, iat= -1, 714, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 760, 770, &end # # 71 ARG HN 70 PRO HA 4.00 (# 158:20 Unique 2.45, 2.55 A) &rst ixpk= 158, nxpk= 20, iat=1147,1143, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 72 SER HN 70 PRO HA 5.00 (# 159:20 Unique 2.84, 3.13 A) &rst ixpk= 159, nxpk= 20, iat=1171,1143, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 32 THR HN 31 PRO HA 4.00 (# 160:20 Unique 2.26, 2.34 A) &rst ixpk= 160, nxpk= 20, iat= 511, 507, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 148 GLU HN 147 THR HA 3.00 (# 166:20 Unique 2.41, 2.86 A) &rst ixpk= 166, nxpk= 20, iat=2343,2331, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 92 GLN HN 91 THR HA 5.00 (# 168:20 Unique 3.47, 3.55 A) &rst ixpk= 168, nxpk= 20, iat=1462,1450, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 18 ASN HD2+ 91 THR HA 4.00 (# 169:20 Unique 1.86, 2.63 A) &rst ixpk= 169, nxpk= 20, iat= -1,1450, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 302, 303, &end # # 18 ASN HD2- 91 THR HA 4.00 (# 170:20 Unique 1.86, 2.63 A) &rst ixpk= 170, nxpk= 20, iat= -1,1450, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 302, 303, &end # # 91 THR HN 91 THR HA 4.00 (# 171:20 Unique 2.85, 2.91 A) &rst ixpk= 171, nxpk= 20, iat=1448,1450, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 121 GLY HN 120 THR HA 5.00 (# 172:20 Unique 3.20, 3.31 A) &rst ixpk= 172, nxpk= 20, iat=1916,1904, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 120 THR HN 120 THR HA 4.00 (# 173:20 Unique 2.86, 2.90 A) &rst ixpk= 173, nxpk= 20, iat=1902,1904, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 66 ALA HN 65 VAL HA 3.00 (# 174:20 Unique 2.18, 2.21 A) &rst ixpk= 174, nxpk= 20, iat=1073,1059, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 90 ILE HN 90 ILE HA 5.00 (# 179:20 Unique 2.34, 2.56 A) &rst ixpk= 179, nxpk= 20, iat=1429,1431, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 91 THR HN 90 ILE HA 4.00 (# 180:20 Unique 2.18, 2.23 A) &rst ixpk= 180, nxpk= 20, iat=1448,1431, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 92 GLN HN 90 ILE HA 5.00 (# 183:20 Unique 3.28, 3.53 A) &rst ixpk= 183, nxpk= 20, iat=1462,1431, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:184 90 ILE HA 5.00 (# 184:20 Single Ambig) &rst ixpk= 184, nxpk= 20, iat= -1,1431, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 302, 303, 818, 848, &end # # 28 GLY HN 27 ILE HA 3.00 (# 185:20 Unique 2.34, 2.52 A) &rst ixpk= 185, nxpk= 20, iat= 453, 436, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 27 ILE HN 27 ILE HA 4.00 (# 186:20 Unique 2.92, 2.94 A) &rst ixpk= 186, nxpk= 20, iat= 434, 436, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 45 LYS HN 45 LYS HA 4.00 (# 187:20 Unique 2.79, 2.82 A) &rst ixpk= 187, nxpk= 20, iat= 723, 725, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 46 GLU HN 45 LYS HA 5.00 (# 188:20 Unique 3.49, 3.55 A) &rst ixpk= 188, nxpk= 20, iat= 745, 725, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 54 PHE HN 54 PHE HA 4.00 (# 189:20 Unique 2.73, 2.76 A) &rst ixpk= 189, nxpk= 20, iat= 863, 865, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 57 LYS HN 54 PHE HA 5.00 (# 190:20 Unique 3.13, 3.42 A) &rst ixpk= 190, nxpk= 20, iat= 919, 865, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 54 PHE HE 54 PHE HA 6.00 (# 192:20 Unique 4.80, 5.75 A) &rst ixpk= 192, nxpk= 20, iat= -1, 865, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 873, 877, &end # # 85 ALA HN 82 LYS HA 5.00 (# 193:20 Unique 3.68, 3.90 A) &rst ixpk= 193, nxpk= 20, iat=1365,1316, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 82 LYS HN 82 LYS HA 4.00 (# 194:20 Unique 2.68, 2.74 A) &rst ixpk= 194, nxpk= 20, iat=1314,1316, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 23 ARG HN 23 ARG HA 4.00 (# 195:20 Unique 2.61, 2.65 A) &rst ixpk= 195, nxpk= 20, iat= 359, 361, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 26 LEU HN 23 ARG HA 4.00 (# 196:20 Unique 2.98, 3.16 A) &rst ixpk= 196, nxpk= 20, iat= 415, 361, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 140 VAL HN 137 GLU HA 5.00 (# 197:20 Unique 3.43, 3.82 A) &rst ixpk= 197, nxpk= 20, iat=2215,2156, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 138 LYS HN 137 GLU HA 5.00 (# 198:20 Unique 3.50, 3.55 A) &rst ixpk= 198, nxpk= 20, iat=2169,2156, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 54 PHE HD 137 GLU HA 5.00 (# 199:20 Unique 2.04, 4.19 A) &rst ixpk= 199, nxpk= 20, iat= -1,2156, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 871, 879, &end # # 54 PHE HE 137 GLU HA 4.00 (# 200:20 Unique 1.87, 4.23 A) &rst ixpk= 200, nxpk= 20, iat= -1,2156, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 873, 877, &end # # 137 GLU HN 137 GLU HA 4.00 (# 201:20 Unique 2.62, 2.65 A) &rst ixpk= 201, nxpk= 20, iat=2154,2156, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 24 GLU HN 24 GLU HA 4.00 (# 202:20 Unique 2.66, 2.74 A) &rst ixpk= 202, nxpk= 20, iat= 383, 385, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 25 GLN HN 24 GLU HA 5.00 (# 203:20 Unique 3.60, 3.63 A) &rst ixpk= 203, nxpk= 20, iat= 398, 385, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 27 ILE HN 24 GLU HA 5.00 (# 204:20 Unique 3.56, 3.73 A) &rst ixpk= 204, nxpk= 20, iat= 434, 385, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 141 ASN HN 137 GLU HA 5.00 (# 205:20 Unique 4.46, 4.72 A) &rst ixpk= 205, nxpk= 20, iat=2231,2156, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 138 LYS HN 138 LYS HA 4.00 (# 206:20 Unique 2.80, 2.89 A) &rst ixpk= 206, nxpk= 20, iat=2169,2171, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 141 ASN HD2+ 138 LYS HA 5.00 (# 207:20 Unique 1.88, 3.32 A) &rst ixpk= 207, nxpk= 20, iat= -1,2171, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=2240,2241, &end # # 141 ASN HN 138 LYS HA 4.00 (# 209:20 Unique 2.86, 3.12 A) &rst ixpk= 209, nxpk= 20, iat=2231,2171, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 83 GLU HN 83 GLU HA 3.00 (# 211:20 Unique 2.73, 2.79 A) &rst ixpk= 211, nxpk= 20, iat=1336,1338, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 84 THR HN 83 GLU HA 4.00 (# 212:20 Unique 3.55, 3.62 A) &rst ixpk= 212, nxpk= 20, iat=1351,1338, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 86 ALA HN 83 GLU HA 4.00 (# 213:20 Unique 2.91, 3.25 A) &rst ixpk= 213, nxpk= 20, iat=1375,1338, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 57 LYS HN 53 GLU HA 5.00 (# 214:20 Unique 4.18, 4.32 A) &rst ixpk= 214, nxpk= 20, iat= 919, 850, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 22 THR HN 21 VAL HA 3.00 (# 215:20 Unique 2.24, 2.39 A) &rst ixpk= 215, nxpk= 20, iat= 345, 331, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 20-2:216 0 AMB 20-1:216 3.00 (# 216:20 Double Ambig) &rst ixpk= 216, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 848,2304, igr2= 850,2247, &end # # 0 AMB 20-2:217 0 AMB 20-1:217 3.00 (# 217:20 Double Ambig) &rst ixpk= 217, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 979, 693, igr2= 964, 678, &end # # 0 AMB 20-2:218 0 AMB 20-1:218 4.00 (# 218:20 Double Ambig) &rst ixpk= 218, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 991, 745, igr2= 964, 678, &end # # 58 TYR HN 59 GLN HA 5.00 (# 219:20 Unique 4.06, 4.19 A) &rst ixpk= 219, nxpk= 20, iat= 941, 964, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 59 GLN HN 59 GLN HA 3.00 (# 220:20 Unique 2.30, 2.72 A) &rst ixpk= 220, nxpk= 20, iat= 962, 964, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 62 LEU HN 59 GLN HA 4.00 (# 222:20 Unique 3.41, 3.75 A) &rst ixpk= 222, nxpk= 20, iat=1008, 964, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 59 GLN HN 57 LYS HA 5.00 (# 223:20 Unique 3.93, 4.53 A) &rst ixpk= 223, nxpk= 20, iat= 962, 921, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 57 LYS HN 57 LYS HA 3.00 (# 224:20 Unique 2.75, 2.80 A) &rst ixpk= 224, nxpk= 20, iat= 919, 921, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 58 TYR HN 57 LYS HA 4.00 (# 225:20 Unique 3.58, 3.63 A) &rst ixpk= 225, nxpk= 20, iat= 941, 921, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 46 GLU HN 46 GLU HA 3.00 (# 226:20 Unique 2.65, 2.80 A) &rst ixpk= 226, nxpk= 20, iat= 745, 747, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 56 ASP HN 57 LYS HA 5.00 (# 227:20 Unique 4.98, 5.11 A) &rst ixpk= 227, nxpk= 20, iat= 907, 921, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:230 0 AMB 20-1:230 3.00 (# 230:20 Double Ambig) &rst ixpk= 230, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, igr1= 801, 813, 814, 760, 770, igr2= 803, 747, &end # # 106 PHE HN 106 PHE HA 4.00 (# 232:20 Unique 2.84, 2.91 A) &rst ixpk= 232, nxpk= 20, iat=1665,1667, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 20-2:233 0 AMB 20-1:233 3.00 (# 233:20 Double Ambig) &rst ixpk= 233, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=1385,1685, igr2=1387,1667, &end # # 88 HIS HN 87 GLU HA 4.00 (# 235:20 Unique 3.10, 3.46 A) &rst ixpk= 235, nxpk= 20, iat=1400,1387, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 106 PHE HD 106 PHE HA 5.00 (# 236:20 Unique 2.05, 3.52 A) &rst ixpk= 236, nxpk= 20, iat= -1,1667, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1673,1681, &end # # 55 ARG HN 55 ARG HA 4.00 (# 237:20 Unique 2.70, 2.74 A) &rst ixpk= 237, nxpk= 20, iat= 883, 885, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 56 ASP HN 55 ARG HA 5.00 (# 238:20 Unique 3.64, 3.65 A) &rst ixpk= 238, nxpk= 20, iat= 907, 885, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:239 55 ARG HA 5.00 (# 239:20 Single Ambig) &rst ixpk= 239, nxpk= 20, iat= -1, 885, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 974, 975, 941, &end # # 119 LYS HN 119 LYS HA 4.00 (# 241:20 Unique 2.76, 2.79 A) &rst ixpk= 241, nxpk= 20, iat=1880,1882, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 28 GLY HN 119 LYS HA 5.00 (# 242:20 Unique 4.03, 4.29 A) &rst ixpk= 242, nxpk= 20, iat= 453,1882, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 121 GLY HN 119 LYS HA 5.00 (# 243:20 Unique 3.26, 3.49 A) &rst ixpk= 243, nxpk= 20, iat=1916,1882, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 80 LYS HN 80 LYS HA 3.00 (# 244:20 Unique 2.86, 2.87 A) &rst ixpk= 244, nxpk= 20, iat=1273,1275, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 113 ALA HN 111 VAL HA 4.00 (# 246:20 Unique 2.48, 2.94 A) &rst ixpk= 246, nxpk= 20, iat=1780,1752, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 84 THR HN 80 LYS HA 5.00 (# 247:20 Unique 3.35, 3.52 A) &rst ixpk= 247, nxpk= 20, iat=1351,1275, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 83 GLU HN 80 LYS HA 4.00 (# 248:20 Unique 3.08, 3.39 A) &rst ixpk= 248, nxpk= 20, iat=1336,1275, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 136 LEU HN 136 LEU HA 4.00 (# 249:20 Unique 2.70, 2.80 A) &rst ixpk= 249, nxpk= 20, iat=2135,2137, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 4 ARG HN 4 ARG HA 4.00 (# 251:20 Unique 2.16, 2.23 A) &rst ixpk= 251, nxpk= 20, iat= 62, 64, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 5 GLN HN 4 ARG HA 5.00 (# 252:20 Unique 2.89, 3.03 A) &rst ixpk= 252, nxpk= 20, iat= 86, 64, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 139 ARG HN 136 LEU HA 5.00 (# 253:20 Unique 2.62, 2.85 A) &rst ixpk= 253, nxpk= 20, iat=2191,2137, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 137 GLU HN 136 LEU HA 5.00 (# 254:20 Unique 3.52, 3.62 A) &rst ixpk= 254, nxpk= 20, iat=2154,2137, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 123 LEU HN 4 ARG HA 6.00 (# 255:20 Unique 3.29, 3.97 A) &rst ixpk= 255, nxpk= 20, iat=1940, 64, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 20-2:257 0 AMB 20-1:257 4.00 (# 257:20 Double Ambig) &rst ixpk= 257, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=2135, 760, igr2=2120, 695, &end # # 44 CYS HN 43 LEU HA 6.00 (# 258:20 Unique 3.44, 3.52 A) &rst ixpk= 258, nxpk= 20, iat= 712, 695, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 43 LEU HN 43 LEU HA 5.00 (# 259:20 Unique 2.70, 2.73 A) &rst ixpk= 259, nxpk= 20, iat= 693, 695, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 30 LYS HN 29 GLU HA 5.00 (# 260:20 Unique 3.36, 3.55 A) &rst ixpk= 260, nxpk= 20, iat= 475, 462, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 29 GLU HN 29 GLU HA 4.00 (# 261:20 Unique 2.21, 2.71 A) &rst ixpk= 261, nxpk= 20, iat= 460, 462, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 48 MET HN 48 MET HA 4.00 (# 262:20 Unique 2.65, 2.70 A) &rst ixpk= 262, nxpk= 20, iat= 770, 772, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 103 THR HN 100 HIS HA 5.00 (# 263:20 Unique 3.01, 3.71 A) &rst ixpk= 263, nxpk= 20, iat=1629,1585, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 52 ASN HN 48 MET HA 5.00 (# 266:20 Unique 4.33, 4.45 A) &rst ixpk= 266, nxpk= 20, iat= 834, 772, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 51 VAL HN 48 MET HA 5.00 (# 267:20 Unique 3.56, 3.65 A) &rst ixpk= 267, nxpk= 20, iat= 818, 772, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 99 ASP HN 100 HIS HA 5.00 (# 268:20 Unique 3.67, 4.24 A) &rst ixpk= 268, nxpk= 20, iat=1571,1585, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 144 LEU HN 144 LEU HA 4.00 (# 269:20 Unique 2.79, 2.83 A) &rst ixpk= 269, nxpk= 20, iat=2285,2287, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 20-2:270 144 LEU HA 4.00 (# 270:20 Single Ambig) &rst ixpk= 270, nxpk= 20, iat= -1,2287, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=2314,2304, &end # # 102 LEU HN 102 LEU HA 5.00 (# 271:20 Unique 2.76, 2.80 A) &rst ixpk= 271, nxpk= 20, iat=1610,1612, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:272 0 AMB 20-1:272 4.00 (# 272:20 Double Ambig) &rst ixpk= 272, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=2329, 148,2343, igr2=2316,1612, &end # # 26 LEU HN 25 GLN HA 4.00 (# 273:20 Unique 3.50, 3.51 A) &rst ixpk= 273, nxpk= 20, iat= 415, 400, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 25 GLN HN 25 GLN HA 3.00 (# 274:20 Unique 2.83, 2.84 A) &rst ixpk= 274, nxpk= 20, iat= 398, 400, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 27 ILE HN 25 GLN HA 5.00 (# 275:20 Unique 3.63, 3.99 A) &rst ixpk= 275, nxpk= 20, iat= 434, 400, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 10 LEU HN 9 GLU HA 4.00 (# 276:20 Unique 2.20, 2.50 A) &rst ixpk= 276, nxpk= 20, iat= 163, 150, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 139 ARG HN 139 ARG HA 4.00 (# 277:20 Unique 2.63, 2.71 A) &rst ixpk= 277, nxpk= 20, iat=2191,2193, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 142 ARG HN 139 ARG HA 5.00 (# 278:20 Unique 3.17, 3.45 A) &rst ixpk= 278, nxpk= 20, iat=2245,2193, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:279 104 ASP HA 4.00 (# 279:20 Single Ambig) &rst ixpk= 279, nxpk= 20, iat= -1,1645, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1655,1685, &end # # 146 GLU HN 146 GLU HA 3.00 (# 280:20 Unique 2.84, 2.89 A) &rst ixpk= 280, nxpk= 20, iat=2314,2316, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 109 GLU HN 109 GLU HA 5.00 (# 281:20 Unique 2.74, 2.80 A) &rst ixpk= 281, nxpk= 20, iat=1714,1716, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 110 TYR HN 109 GLU HA 4.00 (# 282:20 Unique 2.79, 2.96 A) &rst ixpk= 282, nxpk= 20, iat=1729,1716, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 4 ARG HN 3 LEU HA 4.00 (# 283:20 Unique 2.23, 2.49 A) &rst ixpk= 283, nxpk= 20, iat= 62, 45, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 57 LYS HN 56 ASP HA 5.00 (# 284:20 Unique 3.44, 3.48 A) &rst ixpk= 284, nxpk= 20, iat= 919, 909, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 58 TYR HN 56 ASP HA 5.00 (# 285:20 Unique 4.34, 4.75 A) &rst ixpk= 285, nxpk= 20, iat= 941, 909, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:286 40 SER HA 4.00 (# 286:20 Single Ambig) &rst ixpk= 286, nxpk= 20, iat= -1, 656, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 665, 654, &end # # 59 GLN HN 56 ASP HA 4.00 (# 287:20 Unique 3.25, 3.48 A) &rst ixpk= 287, nxpk= 20, iat= 962, 909, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 3 LEU HN 3 LEU HA 5.00 (# 288:20 Unique 2.21, 2.43 A) &rst ixpk= 288, nxpk= 20, iat= 43, 45, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 69 MET HN 68 HIS HA 4.00 (# 291:20 Unique 2.19, 2.19 A) &rst ixpk= 291, nxpk= 20, iat=1116,1101, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 5 GLN HN 3 LEU HA 5.00 (# 292:20 Unique 2.95, 3.25 A) &rst ixpk= 292, nxpk= 20, iat= 86, 45, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 123 LEU HN 123 LEU HA 5.00 (# 293:20 Unique 2.71, 2.76 A) &rst ixpk= 293, nxpk= 20, iat=1940,1942, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 125 HIS HN 123 LEU HA 5.00 (# 295:20 Unique 3.60, 3.88 A) &rst ixpk= 295, nxpk= 20, iat=1983,1942, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 106 PHE HN 107 GLU HA 5.00 (# 299:20 Unique 4.01, 4.25 A) &rst ixpk= 299, nxpk= 20, iat=1665,1687, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 107 GLU HN 107 GLU HA 3.00 (# 300:20 Unique 2.17, 2.19 A) &rst ixpk= 300, nxpk= 20, iat=1685,1687, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 124 ARG HN 123 LEU HA 4.00 (# 301:20 Unique 2.18, 2.21 A) &rst ixpk= 301, nxpk= 20, iat=1959,1942, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 117 PHE HA 123 LEU HA 4.00 (# 302:20 Unique 2.28, 2.53 A) &rst ixpk= 302, nxpk= 20, iat=1850,1942, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 61 GLN HN 61 GLN HA 3.00 (# 304:20 Unique 2.86, 2.91 A) &rst ixpk= 304, nxpk= 20, iat= 991, 993, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 61 GLN HE2- 61 GLN HA 5.00 (# 305:20 Unique 3.87, 5.13 A) &rst ixpk= 305, nxpk= 20, iat= -1, 993, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1003,1004, &end # # 141 ASN HN 141 ASN HA 3.00 (# 306:20 Unique 2.73, 2.78 A) &rst ixpk= 306, nxpk= 20, iat=2231,2233, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 40 SER HN 38 SER HA 4.00 (# 308:20 Unique 3.42, 3.64 A) &rst ixpk= 308, nxpk= 20, iat= 654, 626, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 144 LEU HN 141 ASN HA 4.00 (# 309:20 Unique 3.17, 3.38 A) &rst ixpk= 309, nxpk= 20, iat=2285,2233, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 141 ASN HD2- 141 ASN HA 6.00 (# 310:20 Unique 1.99, 4.23 A) &rst ixpk= 310, nxpk= 20, iat= -1,2233, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1=2240,2241, &end # # 5 GLN HE2+ 123 LEU HA 6.00 (# 311:20 Unique 5.05, 6.62 A) &rst ixpk= 311, nxpk= 20, iat= -1,1942, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 98, 99, &end # # 39 ILE HN 38 SER HA 4.00 (# 313:20 Unique 2.22, 2.35 A) &rst ixpk= 313, nxpk= 20, iat= 635, 626, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 20-2:315 0 AMB 20-1:315 4.00 (# 315:20 Double Ambig) &rst ixpk= 315, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1417,1008, igr2=1402, 993, &end # # 71 ARG HN 71 ARG HA 4.00 (# 317:20 Unique 2.75, 2.83 A) &rst ixpk= 317, nxpk= 20, iat=1147,1149, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 72 SER HN 71 ARG HA 5.00 (# 318:20 Unique 3.28, 3.45 A) &rst ixpk= 318, nxpk= 20, iat=1171,1149, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 96 VAL HN 95 PHE HA 4.00 (# 319:20 Unique 2.19, 2.24 A) &rst ixpk= 319, nxpk= 20, iat=1532,1514, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 88 HIS HN 88 HIS HA 3.00 (# 320:20 Unique 2.80, 2.86 A) &rst ixpk= 320, nxpk= 20, iat=1400,1402, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 76 LEU HN 74 ASP HA 5.00 (# 322:20 Unique 3.68, 4.19 A) &rst ixpk= 322, nxpk= 20, iat=1221,1199, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 74 ASP HN 74 ASP HA 4.00 (# 323:20 Unique 2.64, 2.79 A) &rst ixpk= 323, nxpk= 20, iat=1197,1199, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 75 ASP HN 74 ASP HA 4.00 (# 324:20 Unique 3.58, 3.62 A) &rst ixpk= 324, nxpk= 20, iat=1209,1199, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 104 ASP HN 101 ALA HA 4.00 (# 325:20 Unique 3.31, 3.69 A) &rst ixpk= 325, nxpk= 20, iat=1643,1602, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 85 ALA HN 85 ALA HA 5.00 (# 326:20 Unique 2.73, 2.84 A) &rst ixpk= 326, nxpk= 20, iat=1365,1367, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 86 ALA HN 85 ALA HA 5.00 (# 327:20 Unique 3.47, 3.57 A) &rst ixpk= 327, nxpk= 20, iat=1375,1367, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 88 HIS HN 85 ALA HA 5.00 (# 328:20 Unique 2.71, 3.05 A) &rst ixpk= 328, nxpk= 20, iat=1400,1367, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 102 LEU HN 101 ALA HA 5.00 (# 329:20 Unique 3.49, 3.57 A) &rst ixpk= 329, nxpk= 20, iat=1610,1602, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 2 LYS HN 1 MET HA 3.00 (# 330:20 Unique 2.20, 2.46 A) &rst ixpk= 330, nxpk= 20, iat= 21, 6, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 90 ILE HN 85 ALA HA 5.00 (# 331:20 Unique 3.66, 4.36 A) &rst ixpk= 331, nxpk= 20, iat=1429,1367, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 89 ASP HN 89 ASP HA 3.00 (# 333:20 Unique 2.22, 2.24 A) &rst ixpk= 333, nxpk= 20, iat=1417,1419, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 14 LYS HN 14 LYS HA 4.00 (# 336:20 Unique 2.21, 2.74 A) &rst ixpk= 336, nxpk= 20, iat= 218, 220, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 20-2:337 14 LYS HA 5.00 (# 337:20 Single Ambig) &rst ixpk= 337, nxpk= 20, iat= -1, 220, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 240,1560, &end # # 90 ILE HN 89 ASP HA 4.00 (# 338:20 Unique 3.02, 3.49 A) &rst ixpk= 338, nxpk= 20, iat=1429,1419, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 63 ASN HD2+ 26 LEU HA 4.00 (# 339:20 Unique 4.04, 4.47 A) &rst ixpk= 339, nxpk= 20, iat= -1, 417, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1036,1037, &end # # 27 ILE HN 26 LEU HA 4.00 (# 340:20 Unique 3.52, 3.56 A) &rst ixpk= 340, nxpk= 20, iat= 434, 417, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 20-2:342 0 AMB 20-1:342 3.00 (# 342:20 Double Ambig) &rst ixpk= 342, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=1655,1729,1685, igr2=1657,1702, &end # # 19 GLY HN 18 ASN HA 4.00 (# 344:20 Unique 2.82, 3.41 A) &rst ixpk= 344, nxpk= 20, iat= 307, 295, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 18 ASN HD2+ 18 ASN HA 4.00 (# 345:20 Unique 2.98, 4.04 A) &rst ixpk= 345, nxpk= 20, iat= -1, 295, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 302, 303, &end # # 109 GLU HN 108 ASN HA 4.00 (# 346:20 Unique 2.26, 2.33 A) &rst ixpk= 346, nxpk= 20, iat=1714,1702, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 18 ASN HN 18 ASN HA 3.00 (# 347:20 Unique 2.17, 2.20 A) &rst ixpk= 347, nxpk= 20, iat= 293, 295, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 52 ASN HN 52 ASN HA 4.00 (# 349:20 Unique 2.76, 2.79 A) &rst ixpk= 349, nxpk= 20, iat= 834, 836, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 20 GLU HN 20 GLU HA 4.00 (# 350:20 Unique 2.18, 2.67 A) &rst ixpk= 350, nxpk= 20, iat= 314, 316, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 2 LYS HN 2 LYS HA 3.00 (# 352:20 Unique 2.82, 2.88 A) &rst ixpk= 352, nxpk= 20, iat= 21, 23, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 5 GLN HN 5 GLN HA 4.00 (# 353:20 Unique 2.78, 2.90 A) &rst ixpk= 353, nxpk= 20, iat= 86, 88, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 3 LEU HN 2 LYS HA 3.00 (# 355:20 Unique 2.18, 2.58 A) &rst ixpk= 355, nxpk= 20, iat= 43, 23, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 7 MET HN 7 MET HA 5.00 (# 356:20 Unique 2.18, 2.32 A) &rst ixpk= 356, nxpk= 20, iat= 117, 119, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 128 ALA HN 127 GLN HA 3.00 (# 358:20 Unique 2.23, 2.28 A) &rst ixpk= 358, nxpk= 20, iat=2037,2022, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 127 GLN HN 127 GLN HA 4.00 (# 359:20 Unique 2.88, 2.91 A) &rst ixpk= 359, nxpk= 20, iat=2020,2022, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 10 LEU HN 10 LEU HA 4.00 (# 362:20 Unique 2.21, 2.82 A) &rst ixpk= 362, nxpk= 20, iat= 163, 165, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 11 THR HN 10 LEU HA 4.00 (# 363:20 Unique 2.20, 2.34 A) &rst ixpk= 363, nxpk= 20, iat= 182, 165, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 20-2:364 145 ALA HA 3.00 (# 364:20 Single Ambig) &rst ixpk= 364, nxpk= 20, iat= -1,2306, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=2304,2314, &end # # 0 AMB 20-2:367 47 ALA HA 3.00 (# 367:20 Single Ambig) &rst ixpk= 367, nxpk= 20, iat= -1, 762, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 760, 770, &end # # 15 ALA HN 15 ALA HA 4.00 (# 370:20 Unique 2.93, 2.94 A) &rst ixpk= 370, nxpk= 20, iat= 240, 242, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 16 TRP HN 15 ALA HA 3.00 (# 371:20 Unique 2.22, 2.32 A) &rst ixpk= 371, nxpk= 20, iat= 250, 242, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 79 GLY HN 78 PRO HD+ 5.00 (# 373:20 Unique 2.33, 3.14 A) &rst ixpk= 373, nxpk= 20, iat=1266, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1253,1254, &end # # 79 GLY HN 78 PRO HD- 5.00 (# 374:20 Unique 2.33, 3.14 A) &rst ixpk= 374, nxpk= 20, iat=1266, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1253,1254, &end # # 7 MET HN 6 PRO HD+ 5.00 (# 375:20 Unique 4.23, 5.33 A) &rst ixpk= 375, nxpk= 20, iat= 117, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 104, 105, &end # # 5 GLN HN 6 PRO HD- 6.00 (# 377:20 Unique 2.48, 3.88 A) &rst ixpk= 377, nxpk= 20, iat= 86, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 104, 105, &end # # 0 AMB 20-2:378 0 AMB 20-1:378 4.00 (# 378:20 Double Ambig) &rst ixpk= 378, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16, igr1= 801, 770, igr2= 788, 789, 788, 789, &end # # 0 AMB 20-2:379 49 PRO HD- 4.00 (# 379:20 Single Ambig) &rst ixpk= 379, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 801, 770, igr2= 788, 789, &end # # 35 HIS HN 66 ALA HA 4.00 (# 381:20 Unique 2.43, 2.73 A) &rst ixpk= 381, nxpk= 20, iat= 563,1075, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 67 VAL HN 66 ALA HA 3.00 (# 382:20 Unique 2.22, 2.37 A) &rst ixpk= 382, nxpk= 20, iat=1083,1075, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 20-2:383 66 ALA HA 5.00 (# 383:20 Single Ambig) &rst ixpk= 383, nxpk= 20, iat= -1,1075, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 546, 582, &end # # 62 LEU HN 62 LEU HB- 4.00 (# 384:20 Unique 2.82, 3.44 A) &rst ixpk= 384, nxpk= 20, iat=1008, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1012,1013, &end # # 62 LEU HN 62 LEU HB+ 5.00 (# 385:20 Unique 2.82, 3.44 A) &rst ixpk= 385, nxpk= 20, iat=1008, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1012,1013, &end # # 79 GLY HN 79 GLY HA- 4.00 (# 386:20 Unique 2.25, 2.56 A) &rst ixpk= 386, nxpk= 20, iat=1266, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1268,1269, &end # # 80 LYS HN 79 GLY HA- 4.00 (# 387:20 Unique 2.87, 3.29 A) &rst ixpk= 387, nxpk= 20, iat=1273, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1268,1269, &end # # 79 GLY HN 79 GLY HA+ 4.00 (# 388:20 Unique 2.25, 2.56 A) &rst ixpk= 388, nxpk= 20, iat=1266, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1268,1269, &end # # 80 LYS HN 79 GLY HA+ 4.00 (# 389:20 Unique 2.87, 3.29 A) &rst ixpk= 389, nxpk= 20, iat=1273, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1268,1269, &end # # 122 GLN HN 121 GLY HA+ 5.00 (# 392:20 Unique 2.70, 3.28 A) &rst ixpk= 392, nxpk= 20, iat=1923, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1918,1919, &end # # 121 GLY HN 121 GLY HA- 4.00 (# 393:20 Unique 2.25, 2.57 A) &rst ixpk= 393, nxpk= 20, iat=1916, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1918,1919, &end # # 122 GLN HN 121 GLY HA- 5.00 (# 394:20 Unique 2.70, 3.28 A) &rst ixpk= 394, nxpk= 20, iat=1923, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1918,1919, &end # # 28 GLY HN 28 GLY HA+ 3.00 (# 395:20 Unique 2.59, 2.79 A) &rst ixpk= 395, nxpk= 20, iat= 453, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2= 455, 456, &end # # 121 GLY HN 121 GLY HA+ 4.00 (# 396:20 Unique 2.25, 2.57 A) &rst ixpk= 396, nxpk= 20, iat=1916, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1918,1919, &end # # 33 LEU HA 33 LEU HB+ 5.00 (# 401:20 Unique 2.28, 2.69 A) &rst ixpk= 401, nxpk= 20, iat= 527, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 529, 530, &end # # 33 LEU HN 33 LEU HB- 5.00 (# 402:20 Unique 2.53, 3.00 A) &rst ixpk= 402, nxpk= 20, iat= 525, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 529, 530, &end # # 12 GLY HN 12 GLY HA- 4.00 (# 403:20 Unique 2.25, 2.67 A) &rst ixpk= 403, nxpk= 20, iat= 196, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 198, 199, &end # # 12 GLY HN 12 GLY HA+ 4.00 (# 404:20 Unique 2.25, 2.67 A) &rst ixpk= 404, nxpk= 20, iat= 196, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 198, 199, &end # # 33 LEU HN 33 LEU HB+ 5.00 (# 405:20 Unique 2.53, 3.00 A) &rst ixpk= 405, nxpk= 20, iat= 525, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 529, 530, &end # # 33 LEU HA 33 LEU HB- 5.00 (# 406:20 Unique 2.28, 2.69 A) &rst ixpk= 406, nxpk= 20, iat= 527, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 529, 530, &end # # 19 GLY HN 19 GLY HA- 4.00 (# 408:20 Unique 2.36, 2.75 A) &rst ixpk= 408, nxpk= 20, iat= 307, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 309, 310, &end # # 19 GLY HN 19 GLY HA+ 4.00 (# 409:20 Unique 2.36, 2.75 A) &rst ixpk= 409, nxpk= 20, iat= 307, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 309, 310, &end # # 129 GLY HN 129 GLY HA+ 4.00 (# 410:20 Unique 2.28, 2.62 A) &rst ixpk= 410, nxpk= 20, iat=2047, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=2049,2050, &end # # 20 GLU HN 19 GLY HA- 4.00 (# 411:20 Unique 2.21, 2.72 A) &rst ixpk= 411, nxpk= 20, iat= 314, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 309, 310, &end # # 129 GLY HN 129 GLY HA- 4.00 (# 412:20 Unique 2.28, 2.62 A) &rst ixpk= 412, nxpk= 20, iat=2047, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=2049,2050, &end # # 20 GLU HN 19 GLY HA+ 3.00 (# 413:20 Unique 2.21, 2.72 A) &rst ixpk= 413, nxpk= 20, iat= 314, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2= 309, 310, &end # # 0 AMB 20-2:420 0 AMB 20-1:420 5.00 (# 420:20 Double Ambig) &rst ixpk= 420, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1=2245, 415, igr2=2255,2256, 369, 370, &end # # 143 VAL HN 142 ARG HD+ 5.00 (# 421:20 Unique 3.36, 4.58 A) &rst ixpk= 421, nxpk= 20, iat=2269, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=2255,2256, &end # # 126 PHE HN 126 PHE HB- 4.00 (# 422:20 Unique 2.49, 3.14 A) &rst ixpk= 422, nxpk= 20, iat=2000, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=2004,2005, &end # # 115 TYR HE 126 PHE HB- 5.00 (# 423:20 Unique 3.17, 4.58 A) &rst ixpk= 423, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1821,1826, igr2=2004,2005, &end # # 125 HIS HD2 126 PHE HB- 5.00 (# 424:20 Unique 4.54, 5.11 A) &rst ixpk= 424, nxpk= 20, iat=1996, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=2004,2005, &end # # 126 PHE HA 126 PHE HB- 4.00 (# 425:20 Unique 2.32, 2.65 A) &rst ixpk= 425, nxpk= 20, iat=2002, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=2004,2005, &end # # 0 AMB 20-2:426 126 PHE HB- 5.00 (# 426:20 Single Ambig) &rst ixpk= 426, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=2020, 98, 99, igr2=2004,2005, &end # # 126 PHE HN 126 PHE HB+ 4.00 (# 427:20 Unique 2.49, 3.14 A) &rst ixpk= 427, nxpk= 20, iat=2000, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=2004,2005, &end # # 115 TYR HE 126 PHE HB+ 4.00 (# 428:20 Unique 3.17, 4.58 A) &rst ixpk= 428, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1821,1826, igr2=2004,2005, &end # # 125 HIS HD2 126 PHE HB+ 5.00 (# 429:20 Unique 4.54, 5.11 A) &rst ixpk= 429, nxpk= 20, iat=1996, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=2004,2005, &end # # 126 PHE HA 126 PHE HB+ 4.00 (# 430:20 Unique 2.32, 2.65 A) &rst ixpk= 430, nxpk= 20, iat=2002, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=2004,2005, &end # # 115 TYR HA 126 PHE HB- 6.00 (# 431:20 Unique 2.24, 3.38 A) &rst ixpk= 431, nxpk= 20, iat=1813, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=2004,2005, &end # # 0 AMB 20-2:432 0 AMB 20-1:432 5.00 (# 432:20 Double Ambig) &rst ixpk= 432, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=2020, 98, 99, igr2=2004,2005,2004,2005, &end # # 76 LEU HN 76 LEU HB+ 4.00 (# 433:20 Unique 1.99, 2.70 A) &rst ixpk= 433, nxpk= 20, iat=1221, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1225,1226, &end # # 76 LEU HN 76 LEU HB- 5.00 (# 434:20 Unique 1.99, 2.70 A) &rst ixpk= 434, nxpk= 20, iat=1221, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1225,1226, &end # # 4 ARG HN 4 ARG HD- 5.00 (# 435:20 Unique 4.32, 5.10 A) &rst ixpk= 435, nxpk= 20, iat= 62, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 72, 73, &end # # 75 ASP HN 75 ASP HB+ 5.00 (# 437:20 Unique 2.04, 3.06 A) &rst ixpk= 437, nxpk= 20, iat=1209, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1213,1214, &end # # 75 ASP HN 75 ASP HB- 5.00 (# 438:20 Unique 2.04, 3.06 A) &rst ixpk= 438, nxpk= 20, iat=1209, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1213,1214, &end # # 77 ASP HN 77 ASP HB+ 4.00 (# 440:20 Unique 2.01, 2.65 A) &rst ixpk= 440, nxpk= 20, iat=1240, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1244,1245, &end # # 77 ASP HN 77 ASP HB- 4.00 (# 441:20 Unique 2.01, 2.65 A) &rst ixpk= 441, nxpk= 20, iat=1240, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1244,1245, &end # # 102 LEU HN 102 LEU HB- 5.00 (# 444:20 Unique 1.99, 2.91 A) &rst ixpk= 444, nxpk= 20, iat=1610, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1614,1615, &end # # 71 ARG HN 75 ASP HB+ 6.00 (# 445:20 Unique 2.69, 3.55 A) &rst ixpk= 445, nxpk= 20, iat=1147, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=1213,1214, &end # # 0 AMB 20-2:446 0 AMB 20-1:446 4.00 (# 446:20 Double Ambig) &rst ixpk= 446, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16, igr1= 991,1197, igr2= 488, 489,1286,1287, &end # # 41 CYS HN 45 LYS HE+ 6.00 (# 447:20 Unique 2.12, 2.99 A) &rst ixpk= 447, nxpk= 20, iat= 665, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 736, 737, &end # # 71 ARG HN 75 ASP HB- 6.00 (# 448:20 Unique 2.69, 3.55 A) &rst ixpk= 448, nxpk= 20, iat=1147, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=1213,1214, &end # # 72 SER HN 75 ASP HB- 5.00 (# 449:20 Unique 2.18, 3.54 A) &rst ixpk= 449, nxpk= 20, iat=1171, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1213,1214, &end # # 63 ASN HD2+ 117 PHE HB+ 6.00 (# 450:20 Unique 5.19, 7.78 A) &rst ixpk= 450, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=1036,1037, igr2=1852,1853, &end # # 102 LEU HN 102 LEU HB+ 5.00 (# 451:20 Unique 1.99, 2.91 A) &rst ixpk= 451, nxpk= 20, iat=1610, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1614,1615, &end # # 0 AMB 20-2:452 117 PHE HB- 6.00 (# 452:20 Single Ambig) &rst ixpk= 452, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1868,1916, 117, igr2=1852,1853, &end # # 0 AMB 20-2:453 0 AMB 20-1:453 5.00 (# 453:20 Double Ambig) &rst ixpk= 453, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1=1273, 863, igr2=1286,1287, 932, 933, &end # # 0 AMB 20-2:454 0 AMB 20-1:454 6.00 (# 454:20 Double Ambig) &rst ixpk= 454, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1=1560, 240, igr2= 231, 232, 231, 232, &end # # 0 AMB 20-2:455 0 AMB 20-1:455 5.00 (# 455:20 Double Ambig) &rst ixpk= 455, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1868,1916, 117, igr2=1852,1853,1852,1853,1852,1853, &end # # 43 LEU HN 43 LEU HB+ 5.00 (# 459:20 Unique 2.35, 3.03 A) &rst ixpk= 459, nxpk= 20, iat= 693, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 697, 698, &end # # 120 THR HN 119 LYS HE+ 4.00 (# 460:20 Unique 3.26, 4.37 A) &rst ixpk= 460, nxpk= 20, iat=1902, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1893,1894, &end # # 119 LYS HN 119 LYS HE+ 5.00 (# 461:20 Unique 4.27, 5.28 A) &rst ixpk= 461, nxpk= 20, iat=1880, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1893,1894, &end # # 138 LYS HN 0 AMB 20-1:462 5.00 (# 462:20 Single Ambig) &rst ixpk= 462, nxpk= 20, iat=2169, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=2182,2183,2109,2110,2201,2202, &end # # 117 PHE HD 117 PHE HB+ 4.00 (# 463:20 Unique 2.32, 3.05 A) &rst ixpk= 463, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1856,1864, igr2=1852,1853, &end # # 144 LEU HN 144 LEU HB+ 4.00 (# 466:20 Unique 2.36, 3.02 A) &rst ixpk= 466, nxpk= 20, iat=2285, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=2289,2290, &end # # 145 ALA HN 144 LEU HB+ 4.00 (# 467:20 Unique 2.59, 3.31 A) &rst ixpk= 467, nxpk= 20, iat=2304, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=2289,2290, &end # # 26 LEU HN 26 LEU HB+ 5.00 (# 468:20 Unique 1.99, 2.66 A) &rst ixpk= 468, nxpk= 20, iat= 415, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 419, 420, &end # # 145 ALA HN 144 LEU HB- 5.00 (# 469:20 Unique 2.59, 3.31 A) &rst ixpk= 469, nxpk= 20, iat=2304, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=2289,2290, &end # # 144 LEU HN 144 LEU HB- 4.00 (# 470:20 Unique 2.36, 3.02 A) &rst ixpk= 470, nxpk= 20, iat=2285, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=2289,2290, &end # # 126 PHE HE 110 TYR HB- 4.00 (# 472:20 Unique 3.74, 5.29 A) &rst ixpk= 472, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=2010,2014, igr2=1733,1734, &end # # 0 AMB 20-2:473 0 AMB 20-1:473 5.00 (# 473:20 Double Ambig) &rst ixpk= 473, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1=1868,1916, igr2=1872,1873,1872,1873, &end # # 126 PHE HE 110 TYR HB+ 4.00 (# 474:20 Unique 3.74, 5.29 A) &rst ixpk= 474, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=2010,2014, igr2=1733,1734, &end # # 43 LEU HN 43 LEU HB- 5.00 (# 476:20 Unique 2.35, 3.03 A) &rst ixpk= 476, nxpk= 20, iat= 693, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 697, 698, &end # # 119 LYS HN 118 ASP HB- 4.00 (# 477:20 Unique 2.14, 3.27 A) &rst ixpk= 477, nxpk= 20, iat=1880, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1872,1873, &end # # 111 VAL HN 110 TYR HB- 4.00 (# 478:20 Unique 1.62, 2.83 A) &rst ixpk= 478, nxpk= 20, iat=1750, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1733,1734, &end # # 110 TYR HN 110 TYR HB- 5.00 (# 479:20 Unique 3.01, 3.38 A) &rst ixpk= 479, nxpk= 20, iat=1729, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1733,1734, &end # # 139 ARG HN 139 ARG HD- 5.00 (# 480:20 Unique 2.61, 4.58 A) &rst ixpk= 480, nxpk= 20, iat=2191, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=2201,2202, &end # # 119 LYS HN 118 ASP HB+ 5.00 (# 481:20 Unique 2.14, 3.27 A) &rst ixpk= 481, nxpk= 20, iat=1880, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1872,1873, &end # # 110 TYR HN 110 TYR HB+ 4.00 (# 482:20 Unique 3.01, 3.38 A) &rst ixpk= 482, nxpk= 20, iat=1729, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1733,1734, &end # # 111 VAL HN 110 TYR HB+ 4.00 (# 484:20 Unique 1.62, 2.83 A) &rst ixpk= 484, nxpk= 20, iat=1750, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1733,1734, &end # # 4 ARG HN 3 LEU HB+ 5.00 (# 486:20 Unique 2.39, 3.19 A) &rst ixpk= 486, nxpk= 20, iat= 62, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 47, 48, &end # # 3 LEU HN 3 LEU HB+ 4.00 (# 487:20 Unique 2.60, 3.59 A) &rst ixpk= 487, nxpk= 20, iat= 43, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 47, 48, &end # # 4 ARG HN 3 LEU HB- 5.00 (# 488:20 Unique 2.39, 3.19 A) &rst ixpk= 488, nxpk= 20, iat= 62, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 47, 48, &end # # 3 LEU HN 3 LEU HB- 4.00 (# 489:20 Unique 2.60, 3.59 A) &rst ixpk= 489, nxpk= 20, iat= 43, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 47, 48, &end # # 115 TYR HN 115 TYR HB- 6.00 (# 490:20 Unique 2.18, 2.88 A) &rst ixpk= 490, nxpk= 20, iat=1811, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=1815,1816, &end # # 115 TYR HD 115 TYR HB- 4.00 (# 494:20 Unique 2.31, 3.08 A) &rst ixpk= 494, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1819,1828, igr2=1815,1816, &end # # 99 ASP HN 99 ASP HB- 5.00 (# 496:20 Unique 2.04, 2.93 A) &rst ixpk= 496, nxpk= 20, iat=1571, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1575,1576, &end # # 74 ASP HN 74 ASP HB+ 4.00 (# 497:20 Unique 2.03, 2.89 A) &rst ixpk= 497, nxpk= 20, iat=1197, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1201,1202, &end # # 74 ASP HN 74 ASP HB- 4.00 (# 499:20 Unique 2.03, 2.89 A) &rst ixpk= 499, nxpk= 20, iat=1197, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1201,1202, &end # # 108 ASN HD2- 108 ASN HB+ 6.00 (# 500:20 Unique 2.11, 3.35 A) &rst ixpk= 500, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=1709,1710, igr2=1704,1705, &end # # 123 LEU HN 123 LEU HB- 5.00 (# 501:20 Unique 2.13, 2.45 A) &rst ixpk= 501, nxpk= 20, iat=1940, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1944,1945, &end # # 60 ASP HN 0 AMB 20-1:502 4.00 (# 502:20 Single Ambig) &rst ixpk= 502, nxpk= 20, iat= 979, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr2= 983, 984, 983, 984, &end # # 61 GLN HN 0 AMB 20-1:503 4.00 (# 503:20 Single Ambig) &rst ixpk= 503, nxpk= 20, iat= 991, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr2= 983, 984, 983, 984, &end # # 75 ASP HN 74 ASP HB+ 5.00 (# 504:20 Unique 2.20, 2.99 A) &rst ixpk= 504, nxpk= 20, iat=1209, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1201,1202, &end # # 75 ASP HN 74 ASP HB- 5.00 (# 505:20 Unique 2.20, 2.99 A) &rst ixpk= 505, nxpk= 20, iat=1209, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1201,1202, &end # # 108 ASN HN 108 ASN HB+ 5.00 (# 506:20 Unique 2.03, 2.67 A) &rst ixpk= 506, nxpk= 20, iat=1700, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1704,1705, &end # # 108 ASN HN 108 ASN HB- 5.00 (# 508:20 Unique 2.03, 2.67 A) &rst ixpk= 508, nxpk= 20, iat=1700, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1704,1705, &end # # 123 LEU HN 123 LEU HB+ 6.00 (# 510:20 Unique 2.13, 2.45 A) &rst ixpk= 510, nxpk= 20, iat=1940, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=1944,1945, &end # # 136 LEU HN 136 LEU HB+ 5.00 (# 511:20 Unique 2.10, 2.50 A) &rst ixpk= 511, nxpk= 20, iat=2135, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=2139,2140, &end # # 63 ASN HD2- 63 ASN HB- 5.00 (# 512:20 Unique 2.11, 3.27 A) &rst ixpk= 512, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1036,1037, igr2=1031,1032, &end # # 136 LEU HN 136 LEU HB- 5.00 (# 513:20 Unique 2.10, 2.50 A) &rst ixpk= 513, nxpk= 20, iat=2135, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=2139,2140, &end # # 63 ASN HN 63 ASN HB- 5.00 (# 514:20 Unique 2.31, 3.05 A) &rst ixpk= 514, nxpk= 20, iat=1027, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1031,1032, &end # # 32 THR HA 63 ASN HB- 5.00 (# 515:20 Unique 2.08, 3.23 A) &rst ixpk= 515, nxpk= 20, iat= 513, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1031,1032, &end # # 63 ASN HA 63 ASN HB- 5.00 (# 516:20 Unique 2.45, 2.76 A) &rst ixpk= 516, nxpk= 20, iat=1029, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1031,1032, &end # # 63 ASN HD2- 63 ASN HB+ 5.00 (# 517:20 Unique 2.11, 3.27 A) &rst ixpk= 517, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1036,1037, igr2=1031,1032, &end # # 32 THR HA 63 ASN HB+ 5.00 (# 518:20 Unique 2.08, 3.23 A) &rst ixpk= 518, nxpk= 20, iat= 513, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1031,1032, &end # # 63 ASN HA 63 ASN HB+ 4.00 (# 519:20 Unique 2.45, 2.76 A) &rst ixpk= 519, nxpk= 20, iat=1029, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1031,1032, &end # # 32 THR HA 63 ASN HB+ 5.00 (# 521:20 Unique 2.08, 3.23 A) &rst ixpk= 521, nxpk= 20, iat= 513, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1031,1032, &end # # 64 VAL HN 63 ASN HB+ 5.00 (# 522:20 Unique 3.04, 3.82 A) &rst ixpk= 522, nxpk= 20, iat=1041, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1031,1032, &end # # 63 ASN HN 63 ASN HB+ 5.00 (# 523:20 Unique 2.31, 3.05 A) &rst ixpk= 523, nxpk= 20, iat=1027, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1031,1032, &end # # 63 ASN HD2+ 63 ASN HB+ 6.00 (# 524:20 Unique 2.11, 3.27 A) &rst ixpk= 524, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=1036,1037, igr2=1031,1032, &end # # 106 PHE HN 106 PHE HB- 5.00 (# 525:20 Unique 2.11, 2.74 A) &rst ixpk= 525, nxpk= 20, iat=1665, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1669,1670, &end # # 57 LYS HN 56 ASP HB+ 4.00 (# 527:20 Unique 2.84, 3.56 A) &rst ixpk= 527, nxpk= 20, iat= 919, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 911, 912, &end # # 56 ASP HN 56 ASP HB+ 3.00 (# 528:20 Unique 2.06, 2.52 A) &rst ixpk= 528, nxpk= 20, iat= 907, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2= 911, 912, &end # # 28 GLY HN 27 ILE HB 4.00 (# 530:20 Unique 2.16, 2.63 A) &rst ixpk= 530, nxpk= 20, iat= 453, 438, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 27 ILE HN 27 ILE HB 4.00 (# 531:20 Unique 2.39, 3.33 A) &rst ixpk= 531, nxpk= 20, iat= 434, 438, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 89 ASP HN 89 ASP HB- 4.00 (# 532:20 Unique 3.32, 3.75 A) &rst ixpk= 532, nxpk= 20, iat=1417, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1421,1422, &end # # 52 ASN HD2+ 89 ASP HB- 4.00 (# 533:20 Unique 3.06, 4.89 A) &rst ixpk= 533, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 843, 844, igr2=1421,1422, &end # # 90 ILE HN 89 ASP HB+ 5.00 (# 534:20 Unique 2.45, 3.43 A) &rst ixpk= 534, nxpk= 20, iat=1429, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1421,1422, &end # # 89 ASP HN 89 ASP HB+ 4.00 (# 535:20 Unique 3.32, 3.75 A) &rst ixpk= 535, nxpk= 20, iat=1417, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1421,1422, &end # # 52 ASN HD2- 89 ASP HB+ 5.00 (# 536:20 Unique 3.06, 4.89 A) &rst ixpk= 536, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 843, 844, igr2=1421,1422, &end # # 34 ILE HN 34 ILE HB 4.00 (# 537:20 Unique 2.48, 2.61 A) &rst ixpk= 537, nxpk= 20, iat= 544, 548, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 34 ILE HA 34 ILE HB 5.00 (# 538:20 Unique 3.00, 3.02 A) &rst ixpk= 538, nxpk= 20, iat= 546, 548, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 52 ASN HD2- 89 ASP HB- 5.00 (# 539:20 Unique 3.06, 4.89 A) &rst ixpk= 539, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 843, 844, igr2=1421,1422, &end # # 104 ASP HN 104 ASP HB- 4.00 (# 540:20 Unique 2.18, 2.80 A) &rst ixpk= 540, nxpk= 20, iat=1643, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1647,1648, &end # # 105 ALA HN 104 ASP HB- 4.00 (# 541:20 Unique 2.66, 3.48 A) &rst ixpk= 541, nxpk= 20, iat=1655, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1647,1648, &end # # 104 ASP HN 104 ASP HB+ 4.00 (# 542:20 Unique 2.18, 2.80 A) &rst ixpk= 542, nxpk= 20, iat=1643, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1647,1648, &end # # 105 ALA HN 104 ASP HB+ 4.00 (# 543:20 Unique 2.66, 3.48 A) &rst ixpk= 543, nxpk= 20, iat=1655, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1647,1648, &end # # 52 ASN HD2+ 89 ASP HB+ 5.00 (# 544:20 Unique 3.06, 4.89 A) &rst ixpk= 544, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 843, 844, igr2=1421,1422, &end # # 115 TYR HD 34 ILE HB 5.00 (# 545:20 Unique 3.15, 4.93 A) &rst ixpk= 545, nxpk= 20, iat= -1, 548, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1819,1828, &end # # 117 PHE HD 34 ILE HB 6.00 (# 546:20 Unique 3.85, 5.56 A) &rst ixpk= 546, nxpk= 20, iat= -1, 548, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1=1856,1864, &end # # 39 ILE HN 39 ILE HB 5.00 (# 547:20 Unique 3.50, 3.56 A) &rst ixpk= 547, nxpk= 20, iat= 635, 639, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 55 ARG HN 54 PHE HB- 5.00 (# 553:20 Unique 2.45, 3.36 A) &rst ixpk= 553, nxpk= 20, iat= 883, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 867, 868, &end # # 54 PHE HN 54 PHE HB- 4.00 (# 555:20 Unique 1.90, 2.39 A) &rst ixpk= 555, nxpk= 20, iat= 863, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 867, 868, &end # # 0 AMB 20-2:556 54 PHE HB- 6.00 (# 556:20 Single Ambig) &rst ixpk= 556, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1= 813, 814, 873, 877, igr2= 867, 868, &end # # 55 ARG HN 54 PHE HB+ 5.00 (# 557:20 Unique 2.45, 3.36 A) &rst ixpk= 557, nxpk= 20, iat= 883, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 867, 868, &end # # 54 PHE HN 54 PHE HB+ 3.00 (# 558:20 Unique 1.90, 2.39 A) &rst ixpk= 558, nxpk= 20, iat= 863, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2= 867, 868, &end # # 141 ASN HN 141 ASN HB- 4.00 (# 560:20 Unique 2.13, 3.02 A) &rst ixpk= 560, nxpk= 20, iat=2231, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=2235,2236, &end # # 141 ASN HD2+ 141 ASN HB- 5.00 (# 561:20 Unique 2.11, 3.20 A) &rst ixpk= 561, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=2240,2241, igr2=2235,2236, &end # # 141 ASN HD2- 141 ASN HB- 5.00 (# 562:20 Unique 2.11, 3.20 A) &rst ixpk= 562, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=2240,2241, igr2=2235,2236, &end # # 141 ASN HN 141 ASN HB+ 4.00 (# 563:20 Unique 2.13, 3.02 A) &rst ixpk= 563, nxpk= 20, iat=2231, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=2235,2236, &end # # 141 ASN HD2+ 141 ASN HB+ 5.00 (# 564:20 Unique 2.11, 3.20 A) &rst ixpk= 564, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=2240,2241, igr2=2235,2236, &end # # 58 TYR HN 58 TYR HB+ 5.00 (# 565:20 Unique 2.19, 3.24 A) &rst ixpk= 565, nxpk= 20, iat= 941, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 945, 946, &end # # 61 GLN HE2- 58 TYR HB- 5.00 (# 566:20 Unique 2.09, 4.64 A) &rst ixpk= 566, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1003,1004, igr2= 945, 946, &end # # 142 ARG HN 141 ASN HB- 5.00 (# 567:20 Unique 2.95, 3.76 A) &rst ixpk= 567, nxpk= 20, iat=2245, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=2235,2236, &end # # 142 ARG HN 141 ASN HB+ 5.00 (# 568:20 Unique 2.95, 3.76 A) &rst ixpk= 568, nxpk= 20, iat=2245, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=2235,2236, &end # # 141 ASN HD2- 141 ASN HB+ 5.00 (# 569:20 Unique 2.11, 3.20 A) &rst ixpk= 569, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=2240,2241, igr2=2235,2236, &end # # 82 LYS HN 81 ILE HB 5.00 (# 570:20 Unique 2.34, 2.67 A) &rst ixpk= 570, nxpk= 20, iat=1314,1299, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 81 ILE HN 81 ILE HB 4.00 (# 571:20 Unique 2.23, 2.39 A) &rst ixpk= 571, nxpk= 20, iat=1295,1299, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 24 GLU HN 24 GLU HG- 5.00 (# 572:20 Unique 1.93, 2.64 A) &rst ixpk= 572, nxpk= 20, iat= 383, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 390, 391, &end # # 24 GLU HN 24 GLU HG+ 4.00 (# 573:20 Unique 1.93, 2.64 A) &rst ixpk= 573, nxpk= 20, iat= 383, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 390, 391, &end # # 52 ASN HN 52 ASN HB+ 4.00 (# 574:20 Unique 2.03, 2.79 A) &rst ixpk= 574, nxpk= 20, iat= 834, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 838, 839, &end # # 52 ASN HD2+ 52 ASN HB+ 4.00 (# 575:20 Unique 2.10, 3.33 A) &rst ixpk= 575, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 843, 844, igr2= 838, 839, &end # # 52 ASN HD2- 52 ASN HB+ 5.00 (# 577:20 Unique 2.10, 3.33 A) &rst ixpk= 577, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 843, 844, igr2= 838, 839, &end # # 18 ASN HD2+ 18 ASN HB+ 4.00 (# 580:20 Unique 2.11, 3.22 A) &rst ixpk= 580, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 302, 303, igr2= 297, 298, &end # # 18 ASN HD2- 18 ASN HB+ 5.00 (# 581:20 Unique 2.11, 3.22 A) &rst ixpk= 581, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 302, 303, igr2= 297, 298, &end # # 146 GLU HN 146 GLU HG- 4.00 (# 582:20 Unique 2.06, 3.10 A) &rst ixpk= 582, nxpk= 20, iat=2314, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=2321,2322, &end # # 0 AMB 20-2:583 46 GLU HG- 5.00 (# 583:20 Single Ambig) &rst ixpk= 583, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 760, 770, igr2= 752, 753, &end # # 146 GLU HN 146 GLU HG+ 4.00 (# 584:20 Unique 2.06, 3.10 A) &rst ixpk= 584, nxpk= 20, iat=2314, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=2321,2322, &end # # 18 ASN HD2- 18 ASN HB- 6.00 (# 585:20 Unique 2.11, 3.22 A) &rst ixpk= 585, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 302, 303, igr2= 297, 298, &end # # 18 ASN HD2+ 18 ASN HB- 5.00 (# 586:20 Unique 2.11, 3.22 A) &rst ixpk= 586, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 302, 303, igr2= 297, 298, &end # # 53 GLU HN 53 GLU HG+ 4.00 (# 588:20 Unique 1.80, 2.99 A) &rst ixpk= 588, nxpk= 20, iat= 848, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 855, 856, &end # # 53 GLU HN 53 GLU HG- 4.00 (# 590:20 Unique 1.80, 2.99 A) &rst ixpk= 590, nxpk= 20, iat= 848, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 855, 856, &end # # 90 ILE HN 90 ILE HB 4.00 (# 591:20 Unique 2.14, 3.15 A) &rst ixpk= 591, nxpk= 20, iat=1429,1433, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 20-2:593 0 AMB 20-1:593 5.00 (# 593:20 Double Ambig) &rst ixpk= 593, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 148,2329, igr2= 155, 156,2321,2322, &end # # 46 GLU HN 46 GLU HG+ 4.00 (# 594:20 Unique 1.93, 2.52 A) &rst ixpk= 594, nxpk= 20, iat= 745, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 752, 753, &end # # 29 GLU HN 29 GLU HG- 5.00 (# 595:20 Unique 2.66, 4.30 A) &rst ixpk= 595, nxpk= 20, iat= 460, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 467, 468, &end # # 9 GLU HN 9 GLU HG- 4.00 (# 597:20 Unique 2.35, 3.56 A) &rst ixpk= 597, nxpk= 20, iat= 148, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 155, 156, &end # # 30 LYS HN 29 GLU HG+ 6.00 (# 598:20 Unique 2.01, 3.98 A) &rst ixpk= 598, nxpk= 20, iat= 475, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 467, 468, &end # # 65 VAL HN 65 VAL HB 4.00 (# 599:20 Unique 3.08, 3.61 A) &rst ixpk= 599, nxpk= 20, iat=1057,1061, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 34 ILE HA 65 VAL HB 5.00 (# 600:20 Unique 4.51, 4.71 A) &rst ixpk= 600, nxpk= 20, iat= 546,1061, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 110 TYR HN 109 GLU HG- 5.00 (# 601:20 Unique 4.48, 5.10 A) &rst ixpk= 601, nxpk= 20, iat=1729, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1721,1722, &end # # 10 LEU HN 9 GLU HG+ 5.00 (# 603:20 Unique 4.01, 4.80 A) &rst ixpk= 603, nxpk= 20, iat= 163, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 155, 156, &end # # 10 LEU HN 9 GLU HG- 5.00 (# 605:20 Unique 4.01, 4.80 A) &rst ixpk= 605, nxpk= 20, iat= 163, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 155, 156, &end # # 137 GLU HN 137 GLU HG- 4.00 (# 606:20 Unique 3.53, 4.13 A) &rst ixpk= 606, nxpk= 20, iat=2154, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=2161,2162, &end # # 141 ASN HD2+ 137 GLU HG- 5.00 (# 607:20 Unique 3.14, 5.09 A) &rst ixpk= 607, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=2240,2241, igr2=2161,2162, &end # # 58 TYR HD 137 GLU HG- 5.00 (# 608:20 Unique 3.02, 5.67 A) &rst ixpk= 608, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 949, 958, igr2=2161,2162, &end # # 109 GLU HN 109 GLU HG- 5.00 (# 610:20 Unique 4.01, 4.64 A) &rst ixpk= 610, nxpk= 20, iat=1714, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1721,1722, &end # # 109 GLU HN 109 GLU HG+ 5.00 (# 611:20 Unique 4.01, 4.64 A) &rst ixpk= 611, nxpk= 20, iat=1714, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1721,1722, &end # # 141 ASN HD2- 137 GLU HG- 4.00 (# 612:20 Unique 3.14, 5.09 A) &rst ixpk= 612, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=2240,2241, igr2=2161,2162, &end # # 141 ASN HD2+ 137 GLU HG- 5.00 (# 613:20 Unique 3.14, 5.09 A) &rst ixpk= 613, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=2240,2241, igr2=2161,2162, &end # # 88 HIS HN 87 GLU HG- 6.00 (# 614:20 Unique 2.56, 4.53 A) &rst ixpk= 614, nxpk= 20, iat=1400, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=1392,1393, &end # # 87 GLU HN 87 GLU HG+ 3.00 (# 615:20 Unique 2.85, 3.55 A) &rst ixpk= 615, nxpk= 20, iat=1385, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2=1392,1393, &end # # 87 GLU HN 87 GLU HG- 4.00 (# 616:20 Unique 2.85, 3.55 A) &rst ixpk= 616, nxpk= 20, iat=1385, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1392,1393, &end # # 0 AMB 20-2:617 50 GLN HG- 3.00 (# 617:20 Single Ambig) &rst ixpk= 617, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 813, 814, 801, igr2= 808, 809, &end # # 0 AMB 20-2:618 50 GLN HG- 4.00 (# 618:20 Single Ambig) &rst ixpk= 618, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 818, 848, igr2= 808, 809, &end # # 50 GLN HE2- 50 GLN HG- 5.00 (# 619:20 Unique 2.11, 3.39 A) &rst ixpk= 619, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 813, 814, igr2= 808, 809, &end # # 22 THR HN 21 VAL HB 4.00 (# 620:20 Unique 2.47, 3.69 A) &rst ixpk= 620, nxpk= 20, iat= 345, 333, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 30 LYS HN 30 LYS HB- 5.00 (# 621:20 Unique 2.40, 3.13 A) &rst ixpk= 621, nxpk= 20, iat= 475, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 479, 480, &end # # 63 ASN HD2+ 30 LYS HB- 5.00 (# 622:20 Unique 2.18, 3.69 A) &rst ixpk= 622, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1036,1037, igr2= 479, 480, &end # # 61 GLN HE2- 61 GLN HG- 5.00 (# 623:20 Unique 2.10, 3.16 A) &rst ixpk= 623, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1003,1004, igr2= 998, 999, &end # # 2 LYS HN 1 MET HB- 5.00 (# 624:20 Unique 2.12, 3.45 A) &rst ixpk= 624, nxpk= 20, iat= 21, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 8, 9, &end # # 20 GLU HN 20 GLU HG- 5.00 (# 625:20 Unique 1.92, 3.82 A) &rst ixpk= 625, nxpk= 20, iat= 314, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 321, 322, &end # # 20 GLU HN 20 GLU HG+ 5.00 (# 626:20 Unique 1.92, 3.82 A) &rst ixpk= 626, nxpk= 20, iat= 314, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 321, 322, &end # # 113 ALA HN 112 PRO HB- 5.00 (# 628:20 Unique 2.71, 3.22 A) &rst ixpk= 628, nxpk= 20, iat=1780, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1773,1774, &end # # 113 ALA HN 0 AMB 20-1:629 4.00 (# 629:20 Single Ambig) &rst ixpk= 629, nxpk= 20, iat=1780, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2=1773,1774,1754, &end # # 37 TRP HA 0 AMB 20-1:630 5.00 (# 630:20 Single Ambig) &rst ixpk= 630, nxpk= 20, iat= 602, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2=1773,1774,1754, &end # # 0 AMB 20-2:631 0 AMB 20-1:631 4.00 (# 631:20 Double Ambig) &rst ixpk= 631, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16, igr1= 21,2047, igr2= 25, 26,1773,1774, &end # # 61 GLN HN 61 GLN HG+ 4.00 (# 634:20 Unique 2.05, 3.39 A) &rst ixpk= 634, nxpk= 20, iat= 991, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 998, 999, &end # # 61 GLN HE2+ 61 GLN HG+ 4.00 (# 635:20 Unique 2.10, 3.16 A) &rst ixpk= 635, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1003,1004, igr2= 998, 999, &end # # 61 GLN HE2- 61 GLN HG+ 4.00 (# 637:20 Unique 2.10, 3.16 A) &rst ixpk= 637, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1003,1004, igr2= 998, 999, &end # # 122 GLN HN 122 GLN HG- 4.00 (# 638:20 Unique 2.39, 3.35 A) &rst ixpk= 638, nxpk= 20, iat=1923, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1930,1931, &end # # 122 GLN HE2- 122 GLN HG- 5.00 (# 639:20 Unique 2.10, 3.25 A) &rst ixpk= 639, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1935,1936, igr2=1930,1931, &end # # 61 GLN HN 61 GLN HG- 4.00 (# 640:20 Unique 2.05, 3.39 A) &rst ixpk= 640, nxpk= 20, iat= 991, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 998, 999, &end # # 61 GLN HE2+ 61 GLN HG- 4.00 (# 641:20 Unique 2.10, 3.16 A) &rst ixpk= 641, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1003,1004, igr2= 998, 999, &end # # 122 GLN HN 122 GLN HG+ 5.00 (# 642:20 Unique 2.39, 3.35 A) &rst ixpk= 642, nxpk= 20, iat=1923, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1930,1931, &end # # 122 GLN HE2+ 122 GLN HG+ 5.00 (# 643:20 Unique 2.10, 3.25 A) &rst ixpk= 643, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1935,1936, igr2=1930,1931, &end # # 122 GLN HE2- 122 GLN HG+ 6.00 (# 644:20 Unique 2.10, 3.25 A) &rst ixpk= 644, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=1935,1936, igr2=1930,1931, &end # # 64 VAL HN 64 VAL HB 4.00 (# 645:20 Unique 2.59, 2.82 A) &rst ixpk= 645, nxpk= 20, iat=1041,1045, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 20-2:646 122 GLN HG- 5.00 (# 646:20 Single Ambig) &rst ixpk= 646, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1868,1916, igr2=1930,1931, &end # # 0 AMB 20-2:647 0 AMB 20-1:647 3.00 (# 647:20 Double Ambig) &rst ixpk= 647, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1=1935,1936,1983, igr2=1930,1931,1987,1988, &end # # 0 AMB 20-2:648 0 AMB 20-1:648 6.00 (# 648:20 Double Ambig) &rst ixpk= 648, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1= 979,1940, igr2= 998, 999,1930,1931, &end # # 123 LEU HN 122 GLN HG+ 5.00 (# 649:20 Unique 3.30, 4.48 A) &rst ixpk= 649, nxpk= 20, iat=1940, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1930,1931, &end # # 65 VAL HN 64 VAL HB 5.00 (# 650:20 Unique 3.44, 3.75 A) &rst ixpk= 650, nxpk= 20, iat=1057,1045, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 64 VAL HA 64 VAL HB 5.00 (# 651:20 Unique 2.94, 2.98 A) &rst ixpk= 651, nxpk= 20, iat=1043,1045, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 3 LEU HN 2 LYS HB+ 4.00 (# 652:20 Unique 1.93, 3.82 A) &rst ixpk= 652, nxpk= 20, iat= 43, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 25, 26, &end # # 3 LEU HN 2 LYS HB- 5.00 (# 653:20 Unique 1.93, 3.82 A) &rst ixpk= 653, nxpk= 20, iat= 43, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 25, 26, &end # # 2 LYS HN 2 LYS HB- 5.00 (# 654:20 Unique 3.07, 3.64 A) &rst ixpk= 654, nxpk= 20, iat= 21, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 25, 26, &end # # 5 GLN HE2+ 5 GLN HG+ 4.00 (# 656:20 Unique 2.59, 3.59 A) &rst ixpk= 656, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 98, 99, igr2= 93, 94, &end # # 2 LYS HN 5 GLN HG+ 5.00 (# 657:20 Unique 1.88, 3.23 A) &rst ixpk= 657, nxpk= 20, iat= 21, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 93, 94, &end # # 5 GLN HE2- 5 GLN HG+ 3.00 (# 658:20 Unique 2.59, 3.59 A) &rst ixpk= 658, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 98, 99, igr2= 93, 94, &end # # 0 AMB 20-2:661 116 VAL HB 5.00 (# 661:20 Single Ambig) &rst ixpk= 661, nxpk= 20, iat= -1,1836, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1834,1813, &end # # 125 HIS HN 116 VAL HB 5.00 (# 662:20 Unique 2.55, 2.99 A) &rst ixpk= 662, nxpk= 20, iat=1983,1836, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 30 LYS HN 29 GLU HB+ 4.00 (# 663:20 Unique 2.66, 3.59 A) &rst ixpk= 663, nxpk= 20, iat= 475, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 464, 465, &end # # 32 THR HN 31 PRO HB- 5.00 (# 664:20 Unique 2.82, 3.25 A) &rst ixpk= 664, nxpk= 20, iat= 511, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 504, 505, &end # # 0 AMB 20-2:665 0 AMB 20-1:665 4.00 (# 665:20 Double Ambig) &rst ixpk= 665, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 974, 975, 896, igr2= 969, 970, 969, 970, &end # # 116 VAL HN 116 VAL HB 5.00 (# 666:20 Unique 2.30, 2.51 A) &rst ixpk= 666, nxpk= 20, iat=1832,1836, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 29 GLU HN 29 GLU HB+ 5.00 (# 667:20 Unique 2.64, 3.49 A) &rst ixpk= 667, nxpk= 20, iat= 460, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 464, 465, &end # # 32 THR HN 31 PRO HB+ 5.00 (# 668:20 Unique 2.82, 3.25 A) &rst ixpk= 668, nxpk= 20, iat= 511, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 504, 505, &end # # 30 LYS HN 29 GLU HB- 4.00 (# 669:20 Unique 2.66, 3.59 A) &rst ixpk= 669, nxpk= 20, iat= 475, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 464, 465, &end # # 29 GLU HN 29 GLU HB- 4.00 (# 670:20 Unique 2.64, 3.49 A) &rst ixpk= 670, nxpk= 20, iat= 460, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 464, 465, &end # # 60 ASP HN 59 GLN HG- 5.00 (# 671:20 Unique 2.48, 3.99 A) &rst ixpk= 671, nxpk= 20, iat= 979, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 969, 970, &end # # 59 GLN HN 59 GLN HG- 4.00 (# 672:20 Unique 1.79, 3.82 A) &rst ixpk= 672, nxpk= 20, iat= 962, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 969, 970, &end # # 0 AMB 20-2:673 59 GLN HG- 5.00 (# 673:20 Single Ambig) &rst ixpk= 673, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 974, 975, 896, igr2= 969, 970, &end # # 60 ASP HN 59 GLN HG+ 5.00 (# 674:20 Unique 2.48, 3.99 A) &rst ixpk= 674, nxpk= 20, iat= 979, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 969, 970, &end # # 59 GLN HE2- 59 GLN HG+ 4.00 (# 675:20 Unique 2.11, 3.38 A) &rst ixpk= 675, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 974, 975, igr2= 969, 970, &end # # 59 GLN HN 59 GLN HG+ 4.00 (# 676:20 Unique 1.79, 3.82 A) &rst ixpk= 676, nxpk= 20, iat= 962, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 969, 970, &end # # 61 GLN HN 61 GLN HB+ 4.00 (# 677:20 Unique 2.43, 3.08 A) &rst ixpk= 677, nxpk= 20, iat= 991, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 995, 996, &end # # 67 VAL HN 67 VAL HB 5.00 (# 678:20 Unique 2.45, 2.85 A) &rst ixpk= 678, nxpk= 20, iat=1083,1087, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 36 PHE HA 67 VAL HB 5.00 (# 679:20 Unique 2.06, 2.54 A) &rst ixpk= 679, nxpk= 20, iat= 582,1087, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 61 GLN HE2- 61 GLN HB- 5.00 (# 681:20 Unique 2.51, 4.35 A) &rst ixpk= 681, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1003,1004, igr2= 995, 996, &end # # 128 ALA HN 127 GLN HB- 4.00 (# 682:20 Unique 2.84, 3.92 A) &rst ixpk= 682, nxpk= 20, iat=2037, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=2024,2025, &end # # 14 LYS HN 14 LYS HB+ 4.00 (# 686:20 Unique 2.39, 3.24 A) &rst ixpk= 686, nxpk= 20, iat= 218, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 222, 223, &end # # 14 LYS HN 14 LYS HB- 5.00 (# 689:20 Unique 2.39, 3.24 A) &rst ixpk= 689, nxpk= 20, iat= 218, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 222, 223, &end # # 0 AMB 20-2:690 14 LYS HB- 5.00 (# 690:20 Single Ambig) &rst ixpk= 690, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 240,1560, igr2= 222, 223, &end # # 82 LYS HN 82 LYS HB+ 3.00 (# 691:20 Unique 2.01, 2.59 A) &rst ixpk= 691, nxpk= 20, iat=1314, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2=1318,1319, &end # # 82 LYS HN 82 LYS HB- 3.00 (# 692:20 Unique 2.01, 2.59 A) &rst ixpk= 692, nxpk= 20, iat=1314, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2=1318,1319, &end # # 57 LYS HN 57 LYS HB- 3.00 (# 693:20 Unique 2.01, 2.59 A) &rst ixpk= 693, nxpk= 20, iat= 919, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2= 923, 924, &end # # 58 TYR HN 57 LYS HB- 4.00 (# 694:20 Unique 2.24, 2.86 A) &rst ixpk= 694, nxpk= 20, iat= 941, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 923, 924, &end # # 14 LYS HN 14 LYS HB- 5.00 (# 695:20 Unique 2.39, 3.24 A) &rst ixpk= 695, nxpk= 20, iat= 218, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 222, 223, &end # # 57 LYS HN 57 LYS HB+ 4.00 (# 696:20 Unique 2.01, 2.59 A) &rst ixpk= 696, nxpk= 20, iat= 919, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 923, 924, &end # # 58 TYR HN 57 LYS HB+ 4.00 (# 697:20 Unique 2.24, 2.86 A) &rst ixpk= 697, nxpk= 20, iat= 941, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 923, 924, &end # # 7 MET HN 6 PRO HB+ 5.00 (# 698:20 Unique 2.08, 3.86 A) &rst ixpk= 698, nxpk= 20, iat= 117, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 110, 111, &end # # 14 LYS HN 14 LYS HB+ 3.00 (# 699:20 Unique 2.39, 3.24 A) &rst ixpk= 699, nxpk= 20, iat= 218, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2= 222, 223, &end # # 46 GLU HN 45 LYS HB+ 4.00 (# 700:20 Unique 2.15, 3.48 A) &rst ixpk= 700, nxpk= 20, iat= 745, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 727, 728, &end # # 35 HIS HA 35 HIS HB- 5.00 (# 701:20 Unique 2.22, 2.47 A) &rst ixpk= 701, nxpk= 20, iat= 565, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 567, 568, &end # # 35 HIS HD2 35 HIS HB+ 5.00 (# 703:20 Unique 2.94, 3.56 A) &rst ixpk= 703, nxpk= 20, iat= 576, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 567, 568, &end # # 35 HIS HA 35 HIS HB+ 5.00 (# 704:20 Unique 2.22, 2.47 A) &rst ixpk= 704, nxpk= 20, iat= 565, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 567, 568, &end # # 138 LYS HN 138 LYS HB- 3.00 (# 705:20 Unique 2.74, 3.24 A) &rst ixpk= 705, nxpk= 20, iat=2169, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2=2173,2174, &end # # 0 AMB 20-2:706 0 AMB 20-1:706 3.00 (# 706:20 Double Ambig) &rst ixpk= 706, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1=1273,2169, igr2=1277,1278,2173,2174, &end # # 9 GLU HN 8 PRO HB- 4.00 (# 708:20 Unique 2.09, 3.25 A) &rst ixpk= 708, nxpk= 20, iat= 148, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 141, 142, &end # # 79 GLY HN 78 PRO HB+ 4.00 (# 709:20 Unique 3.64, 4.20 A) &rst ixpk= 709, nxpk= 20, iat=1266, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1259,1260, &end # # 139 ARG HN 138 LYS HB- 4.00 (# 710:20 Unique 2.49, 3.47 A) &rst ixpk= 710, nxpk= 20, iat=2191, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=2173,2174, &end # # 46 GLU HN 45 LYS HB+ 4.00 (# 711:20 Unique 2.15, 3.48 A) &rst ixpk= 711, nxpk= 20, iat= 745, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 727, 728, &end # # 139 ARG HN 138 LYS HB+ 4.00 (# 712:20 Unique 2.49, 3.47 A) &rst ixpk= 712, nxpk= 20, iat=2191, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=2173,2174, &end # # 0 AMB 20-2:713 0 AMB 20-1:713 4.00 (# 713:20 Double Ambig) &rst ixpk= 713, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 723,2240,2241, igr2= 727, 728,2173,2174, &end # # 9 GLU HN 8 PRO HB+ 4.00 (# 714:20 Unique 2.09, 3.25 A) &rst ixpk= 714, nxpk= 20, iat= 148, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 141, 142, &end # # 119 LYS HN 119 LYS HB+ 5.00 (# 715:20 Unique 2.15, 2.90 A) &rst ixpk= 715, nxpk= 20, iat=1880, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1884,1885, &end # # 119 LYS HN 119 LYS HB- 5.00 (# 717:20 Unique 2.15, 2.90 A) &rst ixpk= 717, nxpk= 20, iat=1880, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1884,1885, &end # # 109 GLU HN 109 GLU HB- 4.00 (# 718:20 Unique 2.68, 3.30 A) &rst ixpk= 718, nxpk= 20, iat=1714, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1718,1719, &end # # 110 TYR HN 109 GLU HB- 5.00 (# 719:20 Unique 3.96, 4.36 A) &rst ixpk= 719, nxpk= 20, iat=1729, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1718,1719, &end # # 92 GLN HE2+ 92 GLN HG+ 6.00 (# 722:20 Unique 2.10, 3.16 A) &rst ixpk= 722, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=1474,1475, igr2=1469,1470, &end # # 17 LEU HN 16 TRP HB- 5.00 (# 724:20 Unique 2.83, 3.62 A) &rst ixpk= 724, nxpk= 20, iat= 274, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 254, 255, &end # # 16 TRP HA 16 TRP HB- 5.00 (# 725:20 Unique 2.24, 2.49 A) &rst ixpk= 725, nxpk= 20, iat= 252, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 254, 255, &end # # 41 CYS HN 41 CYS HB+ 4.00 (# 726:20 Unique 2.23, 3.01 A) &rst ixpk= 726, nxpk= 20, iat= 665, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 669, 670, &end # # 16 TRP HN 16 TRP HB+ 5.00 (# 727:20 Unique 2.66, 3.51 A) &rst ixpk= 727, nxpk= 20, iat= 250, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 254, 255, &end # # 16 TRP HA 16 TRP HB+ 5.00 (# 728:20 Unique 2.24, 2.49 A) &rst ixpk= 728, nxpk= 20, iat= 252, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 254, 255, &end # # 41 CYS HN 41 CYS HB- 5.00 (# 729:20 Unique 2.23, 3.01 A) &rst ixpk= 729, nxpk= 20, iat= 665, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 669, 670, &end # # 92 GLN HE2+ 92 GLN HG- 6.00 (# 730:20 Unique 2.10, 3.16 A) &rst ixpk= 730, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=1474,1475, igr2=1469,1470, &end # # 135 MET HN 135 MET HB+ 5.00 (# 731:20 Unique 2.20, 2.65 A) &rst ixpk= 731, nxpk= 20, iat=2118, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=2122,2123, &end # # 80 LYS HN 78 PRO HB+ 5.00 (# 732:20 Unique 5.45, 5.75 A) &rst ixpk= 732, nxpk= 20, iat=1273, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1259,1260, &end # # 41 CYS HN 41 CYS HB+ 4.00 (# 733:20 Unique 2.23, 3.01 A) &rst ixpk= 733, nxpk= 20, iat= 665, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 669, 670, &end # # 2 LYS HN 1 MET HG+ 5.00 (# 734:20 Unique 2.93, 4.38 A) &rst ixpk= 734, nxpk= 20, iat= 21, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 11, 12, &end # # 142 ARG HN 143 VAL HB 5.00 (# 735:20 Unique 4.07, 4.15 A) &rst ixpk= 735, nxpk= 20, iat=2245,2273, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 2 LYS HN 1 MET HG- 5.00 (# 736:20 Unique 2.93, 4.38 A) &rst ixpk= 736, nxpk= 20, iat= 21, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 11, 12, &end # # 0 AMB 20-2:737 0 AMB 20-1:737 5.00 (# 737:20 Double Ambig) &rst ixpk= 737, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=2118, 98, 99, igr2=2122,2123, 11, 12, &end # # 136 LEU HN 135 MET HB+ 5.00 (# 738:20 Unique 2.43, 3.41 A) &rst ixpk= 738, nxpk= 20, iat=2135, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=2122,2123, &end # # 135 MET HN 135 MET HB+ 5.00 (# 739:20 Unique 2.20, 2.65 A) &rst ixpk= 739, nxpk= 20, iat=2118, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=2122,2123, &end # # 144 LEU HN 143 VAL HB 4.00 (# 740:20 Unique 3.12, 3.39 A) &rst ixpk= 740, nxpk= 20, iat=2285,2273, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 143 VAL HN 143 VAL HB 3.00 (# 741:20 Unique 1.95, 2.06 A) &rst ixpk= 741, nxpk= 20, iat=2269,2273, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 71 ARG HN 71 ARG HB+ 6.00 (# 744:20 Unique 2.05, 2.60 A) &rst ixpk= 744, nxpk= 20, iat=1147, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=1151,1152, &end # # 0 AMB 20-2:745 140 VAL HB 5.00 (# 745:20 Single Ambig) &rst ixpk= 745, nxpk= 20, iat= -1,2219, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=2245,2169, &end # # 140 VAL HN 140 VAL HB 3.00 (# 746:20 Unique 1.96, 2.12 A) &rst ixpk= 746, nxpk= 20, iat=2215,2219, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 141 ASN HN 140 VAL HB 4.00 (# 747:20 Unique 2.27, 3.06 A) &rst ixpk= 747, nxpk= 20, iat=2231,2219, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 50 GLN HN 49 PRO HB- 5.00 (# 751:20 Unique 3.20, 3.83 A) &rst ixpk= 751, nxpk= 20, iat= 801, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 794, 795, &end # # 148 GLU HN 148 GLU HB- 4.00 (# 752:20 Unique 2.76, 3.37 A) &rst ixpk= 752, nxpk= 20, iat=2343, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=2347,2348, &end # # 52 ASN HN 51 VAL HB 4.00 (# 753:20 Unique 2.88, 3.34 A) &rst ixpk= 753, nxpk= 20, iat= 834, 822, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 51 VAL HN 51 VAL HB 3.00 (# 754:20 Unique 2.00, 2.10 A) &rst ixpk= 754, nxpk= 20, iat= 818, 822, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 20-2:755 51 VAL HB 5.00 (# 755:20 Single Ambig) &rst ixpk= 755, nxpk= 20, iat= -1, 822, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 801, 770, &end # # 148 GLU HN 148 GLU HB+ 4.00 (# 756:20 Unique 2.76, 3.37 A) &rst ixpk= 756, nxpk= 20, iat=2343, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=2347,2348, &end # # 50 GLN HN 49 PRO HB+ 5.00 (# 757:20 Unique 3.20, 3.83 A) &rst ixpk= 757, nxpk= 20, iat= 801, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 794, 795, &end # # 20 GLU HN 20 GLU HB- 4.00 (# 758:20 Unique 2.03, 2.97 A) &rst ixpk= 758, nxpk= 20, iat= 314, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 318, 319, &end # # 20 GLU HN 20 GLU HB+ 5.00 (# 759:20 Unique 2.03, 2.97 A) &rst ixpk= 759, nxpk= 20, iat= 314, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 318, 319, &end # # 122 GLN HN 122 GLN HB- 4.00 (# 761:20 Unique 2.16, 3.08 A) &rst ixpk= 761, nxpk= 20, iat=1923, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1927,1928, &end # # 0 AMB 20-2:762 0 AMB 20-1:762 6.00 (# 762:20 Double Ambig) &rst ixpk= 762, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1=1868,1916, igr2=1927,1928,1927,1928, &end # # 122 GLN HN 122 GLN HB+ 5.00 (# 763:20 Unique 2.16, 3.08 A) &rst ixpk= 763, nxpk= 20, iat=1923, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1927,1928, &end # # 55 ARG HN 55 ARG HB+ 5.00 (# 765:20 Unique 2.03, 2.52 A) &rst ixpk= 765, nxpk= 20, iat= 883, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 887, 888, &end # # 123 LEU HN 122 GLN HB+ 6.00 (# 766:20 Unique 3.10, 3.94 A) &rst ixpk= 766, nxpk= 20, iat=1940, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=1927,1928, &end # # 55 ARG HN 55 ARG HB- 6.00 (# 767:20 Unique 2.03, 2.52 A) &rst ixpk= 767, nxpk= 20, iat= 883, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 887, 888, &end # # 24 GLU HN 23 ARG HB+ 4.00 (# 768:20 Unique 2.67, 3.84 A) &rst ixpk= 768, nxpk= 20, iat= 383, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 363, 364, &end # # 23 ARG HN 23 ARG HB+ 4.00 (# 769:20 Unique 2.30, 2.97 A) &rst ixpk= 769, nxpk= 20, iat= 359, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 363, 364, &end # # 10 LEU HN 9 GLU HB+ 5.00 (# 771:20 Unique 2.16, 4.20 A) &rst ixpk= 771, nxpk= 20, iat= 163, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 152, 153, &end # # 88 HIS HN 88 HIS HB- 5.00 (# 772:20 Unique 2.28, 3.03 A) &rst ixpk= 772, nxpk= 20, iat=1400, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1404,1405, &end # # 10 LEU HN 9 GLU HB- 4.00 (# 773:20 Unique 2.16, 4.20 A) &rst ixpk= 773, nxpk= 20, iat= 163, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 152, 153, &end # # 9 GLU HN 9 GLU HB- 4.00 (# 775:20 Unique 2.51, 3.43 A) &rst ixpk= 775, nxpk= 20, iat= 148, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 152, 153, &end # # 9 GLU HN 9 GLU HB+ 4.00 (# 776:20 Unique 2.51, 3.43 A) &rst ixpk= 776, nxpk= 20, iat= 148, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 152, 153, &end # # 88 HIS HN 88 HIS HB+ 5.00 (# 777:20 Unique 2.28, 3.03 A) &rst ixpk= 777, nxpk= 20, iat=1400, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1404,1405, &end # # 119 LYS HN 119 LYS HD+ 5.00 (# 780:20 Unique 3.97, 4.77 A) &rst ixpk= 780, nxpk= 20, iat=1880, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1890,1891, &end # # 119 LYS HN 119 LYS HD- 6.00 (# 781:20 Unique 3.97, 4.77 A) &rst ixpk= 781, nxpk= 20, iat=1880, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=1890,1891, &end # # 68 HIS HN 68 HIS HB- 6.00 (# 782:20 Unique 2.04, 2.65 A) &rst ixpk= 782, nxpk= 20, iat=1099, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=1103,1104, &end # # 83 GLU HN 83 GLU HB+ 5.00 (# 784:20 Unique 2.02, 2.58 A) &rst ixpk= 784, nxpk= 20, iat=1336, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1340,1341, &end # # 96 VAL HN 68 HIS HB+ 5.00 (# 786:20 Unique 4.21, 5.45 A) &rst ixpk= 786, nxpk= 20, iat=1532, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1103,1104, &end # # 84 THR HN 83 GLU HB- 3.00 (# 787:20 Unique 2.39, 3.13 A) &rst ixpk= 787, nxpk= 20, iat=1351, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2=1340,1341, &end # # 0 AMB 20-2:788 0 AMB 20-1:788 3.00 (# 788:20 Double Ambig) &rst ixpk= 788, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1=1336, 745, igr2=1340,1341, 749, 750, &end # # 142 ARG HN 142 ARG HB+ 3.00 (# 789:20 Unique 2.09, 2.54 A) &rst ixpk= 789, nxpk= 20, iat=2245, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2=2249,2250, &end # # 143 VAL HN 142 ARG HB+ 3.00 (# 790:20 Unique 2.46, 3.31 A) &rst ixpk= 790, nxpk= 20, iat=2269, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2=2249,2250, &end # # 0 AMB 20-2:792 0 AMB 20-1:792 5.00 (# 792:20 Double Ambig) &rst ixpk= 792, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1=1351, 21, igr2=1340,1341, 90, 91, &end # # 5 GLN HN 5 GLN HB+ 4.00 (# 793:20 Unique 2.17, 3.24 A) &rst ixpk= 793, nxpk= 20, iat= 86, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 90, 91, &end # # 68 HIS HN 68 HIS HB+ 5.00 (# 794:20 Unique 2.04, 2.65 A) &rst ixpk= 794, nxpk= 20, iat=1099, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1103,1104, &end # # 87 GLU HN 87 GLU HB- 3.00 (# 795:20 Unique 2.12, 2.90 A) &rst ixpk= 795, nxpk= 20, iat=1385, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2=1389,1390, &end # # 0 AMB 20-2:797 0 AMB 20-1:797 4.00 (# 797:20 Double Ambig) &rst ixpk= 797, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1410,2240,2241, igr2=1389,1390,2158,2159, &end # # 5 GLN HN 5 GLN HB- 4.00 (# 799:20 Unique 2.17, 3.24 A) &rst ixpk= 799, nxpk= 20, iat= 86, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 90, 91, &end # # 0 AMB 20-2:800 0 AMB 20-1:800 6.00 (# 800:20 Double Ambig) &rst ixpk= 800, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.52, r4=10.02, igr1=1675,1679, 410, 411, igr2= 90, 91, 402, 403, &end # # 57 LYS HN 57 LYS HD- 6.00 (# 801:20 Unique 3.06, 4.66 A) &rst ixpk= 801, nxpk= 20, iat= 919, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 929, 930, &end # # 57 LYS HN 57 LYS HD+ 6.00 (# 802:20 Unique 3.06, 4.66 A) &rst ixpk= 802, nxpk= 20, iat= 919, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 929, 930, &end # # 0 AMB 20-2:805 0 AMB 20-1:805 3.00 (# 805:20 Double Ambig) &rst ixpk= 805, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1=2314,1400, igr2=2318,2319,1389,1390, &end # # 0 AMB 20-2:807 0 AMB 20-1:807 6.00 (# 807:20 Double Ambig) &rst ixpk= 807, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.52, r4=10.02, igr1= 98, 99, 843, 844, igr2= 90, 91, 852, 853, &end # # 87 GLU HN 87 GLU HB+ 3.00 (# 808:20 Unique 2.12, 2.90 A) &rst ixpk= 808, nxpk= 20, iat=1385, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2=1389,1390, &end # # 82 LYS HN 82 LYS HD+ 4.00 (# 810:20 Unique 3.10, 4.44 A) &rst ixpk= 810, nxpk= 20, iat=1314, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1324,1325, &end # # 63 ASN HD2+ 30 LYS HD+ 6.00 (# 811:20 Unique 3.51, 5.11 A) &rst ixpk= 811, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=1036,1037, igr2= 485, 486, &end # # 30 LYS HA 30 LYS HD- 5.00 (# 812:20 Unique 2.62, 4.35 A) &rst ixpk= 812, nxpk= 20, iat= 477, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 485, 486, &end # # 0 AMB 20-2:814 25 GLN HB- 3.00 (# 814:20 Single Ambig) &rst ixpk= 814, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 345, 398, igr2= 402, 403, &end # # 53 GLU HN 53 GLU HB- 3.00 (# 815:20 Unique 2.04, 2.94 A) &rst ixpk= 815, nxpk= 20, iat= 848, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2= 852, 853, &end # # 0 AMB 20-2:816 0 AMB 20-1:816 6.00 (# 816:20 Double Ambig) &rst ixpk= 816, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.52, r4=10.02, igr1= 410, 411, 873, 877, igr2= 402, 403,2158,2159, &end # # 0 AMB 20-2:817 0 AMB 20-1:817 3.00 (# 817:20 Double Ambig) &rst ixpk= 817, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 345, 398, igr2= 402, 403, 402, 403, &end # # 53 GLU HN 53 GLU HB+ 3.00 (# 818:20 Unique 2.04, 2.94 A) &rst ixpk= 818, nxpk= 20, iat= 848, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2= 852, 853, &end # # 0 AMB 20-2:820 0 AMB 20-1:820 4.00 (# 820:20 Double Ambig) &rst ixpk= 820, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16, igr1=2169,1273, igr2=2179,2180,1283,1284, &end # # 45 LYS HN 44 CYS HB+ 5.00 (# 821:20 Unique 2.61, 3.51 A) &rst ixpk= 821, nxpk= 20, iat= 723, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 716, 717, &end # # 24 GLU HN 24 GLU HB- 4.00 (# 823:20 Unique 2.40, 3.06 A) &rst ixpk= 823, nxpk= 20, iat= 383, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 387, 388, &end # # 80 LYS HN 80 LYS HD- 4.00 (# 824:20 Unique 2.45, 3.72 A) &rst ixpk= 824, nxpk= 20, iat=1273, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1283,1284, &end # # 0 AMB 20-2:825 44 CYS HB- 5.00 (# 825:20 Single Ambig) &rst ixpk= 825, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 723, 665, igr2= 716, 717, &end # # 24 GLU HN 24 GLU HB+ 4.00 (# 826:20 Unique 2.40, 3.06 A) &rst ixpk= 826, nxpk= 20, iat= 383, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 387, 388, &end # # 0 AMB 20-2:827 0 AMB 20-1:827 4.00 (# 827:20 Double Ambig) &rst ixpk= 827, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 813, 814, 801, igr2= 805, 806, 805, 806, &end # # 74 ASP HN 80 LYS HD+ 6.00 (# 829:20 Unique 4.71, 6.18 A) &rst ixpk= 829, nxpk= 20, iat=1197, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=1283,1284, &end # # 79 GLY HN 80 LYS HD+ 6.00 (# 830:20 Unique 4.11, 5.29 A) &rst ixpk= 830, nxpk= 20, iat=1266, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=1283,1284, &end # # 139 ARG HN 139 ARG HB- 5.00 (# 831:20 Unique 2.03, 2.62 A) &rst ixpk= 831, nxpk= 20, iat=2191, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=2195,2196, &end # # 58 TYR HN 59 GLN HB+ 5.00 (# 832:20 Unique 4.03, 4.87 A) &rst ixpk= 832, nxpk= 20, iat= 941, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 966, 967, &end # # 73 GLU HN 73 GLU HB- 5.00 (# 833:20 Unique 2.18, 2.92 A) &rst ixpk= 833, nxpk= 20, iat=1182, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1186,1187, &end # # 52 ASN HD2+ 50 GLN HB+ 6.00 (# 834:20 Unique 6.16, 7.01 A) &rst ixpk= 834, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 843, 844, igr2= 805, 806, &end # # 34 ILE HN 34 ILE HG1+ 6.00 (# 835:20 Unique 2.40, 3.47 A) &rst ixpk= 835, nxpk= 20, iat= 544, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 554, 555, &end # # 0 AMB 20-2:836 0 AMB 20-1:836 5.00 (# 836:20 Double Ambig) &rst ixpk= 836, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 546, 527, igr2= 554, 555, 554, 555, &end # # 0 AMB 20-2:837 0 AMB 20-1:837 6.00 (# 837:20 Double Ambig) &rst ixpk= 837, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1=1057, 563, igr2= 554, 555, 554, 555, &end # # 139 ARG HN 139 ARG HB- 6.00 (# 839:20 Unique 2.03, 2.62 A) &rst ixpk= 839, nxpk= 20, iat=2191, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=2195,2196, &end # # 139 ARG HN 139 ARG HB+ 5.00 (# 840:20 Unique 2.03, 2.62 A) &rst ixpk= 840, nxpk= 20, iat=2191, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=2195,2196, &end # # 0 AMB 20-2:841 34 ILE HG1- 5.00 (# 841:20 Single Ambig) &rst ixpk= 841, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1057, 563, igr2= 554, 555, &end # # 0 AMB 20-2:842 34 ILE HG1- 5.00 (# 842:20 Single Ambig) &rst ixpk= 842, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 546, 527, igr2= 554, 555, &end # # 60 ASP HN 59 GLN HB+ 5.00 (# 844:20 Unique 3.12, 4.19 A) &rst ixpk= 844, nxpk= 20, iat= 979, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 966, 967, &end # # 59 GLN HN 59 GLN HB+ 4.00 (# 845:20 Unique 2.02, 2.83 A) &rst ixpk= 845, nxpk= 20, iat= 962, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 966, 967, &end # # 59 GLN HN 59 GLN HB- 4.00 (# 846:20 Unique 2.02, 2.83 A) &rst ixpk= 846, nxpk= 20, iat= 962, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 966, 967, &end # # 60 ASP HN 59 GLN HB- 5.00 (# 847:20 Unique 3.12, 4.19 A) &rst ixpk= 847, nxpk= 20, iat= 979, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 966, 967, &end # # 54 PHE HE 33 LEU HG 5.00 (# 848:20 Unique 1.97, 5.00 A) &rst ixpk= 848, nxpk= 20, iat= -1, 532, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 873, 877, &end # # 33 LEU HA 33 LEU HG 5.00 (# 850:20 Unique 2.51, 3.31 A) &rst ixpk= 850, nxpk= 20, iat= 527, 532, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 34 ILE HN 33 LEU HG 5.00 (# 851:20 Unique 3.10, 3.94 A) &rst ixpk= 851, nxpk= 20, iat= 544, 532, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:852 33 LEU HG 6.00 (# 852:20 Single Ambig) &rst ixpk= 852, nxpk= 20, iat= -1, 532, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1=1057, 563, &end # # 81 ILE HN 81 ILE HG1+ 5.00 (# 853:20 Unique 1.91, 3.00 A) &rst ixpk= 853, nxpk= 20, iat=1295, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1305,1306, &end # # 4 ARG HN 4 ARG HG- 5.00 (# 854:20 Unique 2.38, 3.42 A) &rst ixpk= 854, nxpk= 20, iat= 62, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 69, 70, &end # # 4 ARG HN 4 ARG HG+ 5.00 (# 856:20 Unique 2.38, 3.42 A) &rst ixpk= 856, nxpk= 20, iat= 62, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 69, 70, &end # # 100 HIS HN 100 HIS HB- 5.00 (# 858:20 Unique 2.94, 3.78 A) &rst ixpk= 858, nxpk= 20, iat=1583, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1587,1588, &end # # 107 GLU HN 107 GLU HB+ 5.00 (# 859:20 Unique 3.06, 3.57 A) &rst ixpk= 859, nxpk= 20, iat=1685, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1689,1690, &end # # 0 AMB 20-2:861 0 AMB 20-1:861 5.00 (# 861:20 Double Ambig) &rst ixpk= 861, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1=2285,1714, igr2= 501, 502,1689,1690, &end # # 105 ALA HN 107 GLU HB- 6.00 (# 862:20 Unique 5.25, 6.15 A) &rst ixpk= 862, nxpk= 20, iat=1655, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=1689,1690, &end # # 0 AMB 20-2:863 0 AMB 20-1:863 6.00 (# 863:20 Double Ambig) &rst ixpk= 863, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1=2285,1714, igr2= 501, 502,1689,1690, &end # # 100 HIS HN 100 HIS HB+ 6.00 (# 864:20 Unique 2.94, 3.78 A) &rst ixpk= 864, nxpk= 20, iat=1583, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=1587,1588, &end # # 48 MET HN 48 MET HB+ 4.00 (# 865:20 Unique 1.97, 2.64 A) &rst ixpk= 865, nxpk= 20, iat= 770, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 774, 775, &end # # 79 GLY HN 78 PRO HG+ 5.00 (# 866:20 Unique 3.26, 4.10 A) &rst ixpk= 866, nxpk= 20, iat=1266, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1256,1257, &end # # 0 AMB 20-2:867 0 AMB 20-1:867 5.00 (# 867:20 Double Ambig) &rst ixpk= 867, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1=1665, 511, igr2=1689,1690, 501, 502, &end # # 9 GLU HN 8 PRO HG- 5.00 (# 870:20 Unique 2.20, 3.06 A) &rst ixpk= 870, nxpk= 20, iat= 148, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 138, 139, &end # # 9 GLU HN 8 PRO HG+ 5.00 (# 871:20 Unique 2.20, 3.06 A) &rst ixpk= 871, nxpk= 20, iat= 148, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 138, 139, &end # # 4 ARG HN 3 LEU HG 5.00 (# 872:20 Unique 4.98, 5.05 A) &rst ixpk= 872, nxpk= 20, iat= 62, 50, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 3 LEU HN 3 LEU HG 3.00 (# 873:20 Unique 2.10, 2.73 A) &rst ixpk= 873, nxpk= 20, iat= 43, 50, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 10 LEU HN 10 LEU HG 4.00 (# 874:20 Unique 1.96, 3.64 A) &rst ixpk= 874, nxpk= 20, iat= 163, 170, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 104 ASP HN 8 PRO HG+ 6.00 (# 876:20 Unique 6.17, 6.97 A) &rst ixpk= 876, nxpk= 20, iat=1643, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 138, 139, &end # # 4 ARG HN 4 ARG HB- 6.00 (# 877:20 Unique 2.92, 3.76 A) &rst ixpk= 877, nxpk= 20, iat= 62, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 66, 67, &end # # 0 AMB 20-2:878 0 AMB 20-1:878 5.00 (# 878:20 Double Ambig) &rst ixpk= 878, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 359, 62, igr2= 170,1966,1967, &end # # 144 LEU HN 144 LEU HG 3.00 (# 879:20 Unique 2.05, 2.19 A) &rst ixpk= 879, nxpk= 20, iat=2285,2292, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 17 LEU HN 17 LEU HG 5.00 (# 880:20 Unique 2.25, 4.04 A) &rst ixpk= 880, nxpk= 20, iat= 274, 281, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 44 CYS HN 43 LEU HG 6.00 (# 881:20 Unique 4.26, 4.65 A) &rst ixpk= 881, nxpk= 20, iat= 712, 700, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 64 VAL HN 62 LEU MDY 5.00 (# 882:20 Unique 3.35, 5.75 A) &rst ixpk= 882, nxpk= 20, iat=1041, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1017,1018,1019,1021,1022,1023, &end # # 58 TYR HD 62 LEU MDY 4.00 (# 883:20 Unique 2.06, 6.49 A) &rst ixpk= 883, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 949, 958, igr2=1017,1018,1019,1021,1022,1023, &end # # 141 ASN HN 142 ARG HG- 6.00 (# 884:20 Unique 5.83, 6.74 A) &rst ixpk= 884, nxpk= 20, iat=2231, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=2252,2253, &end # # 142 ARG HN 0 AMB 20-1:885 4.00 (# 885:20 Single Ambig) &rst ixpk= 885, nxpk= 20, iat=2245, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr2=2252,2253,2252,2253, &end # # 0 AMB 20-2:886 144 LEU HG 5.00 (# 886:20 Single Ambig) &rst ixpk= 886, nxpk= 20, iat= -1,2292, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=2304,2314, &end # # 0 AMB 20-2:888 144 LEU HG 6.00 (# 888:20 Single Ambig) &rst ixpk= 888, nxpk= 20, iat= -1,2292, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1=2329,2343, &end # # 28 GLY HN 27 ILE HG1- 6.00 (# 889:20 Unique 4.12, 4.71 A) &rst ixpk= 889, nxpk= 20, iat= 453, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 444, 445, &end # # 27 ILE HN 27 ILE HG1- 4.00 (# 890:20 Unique 1.94, 2.23 A) &rst ixpk= 890, nxpk= 20, iat= 434, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 444, 445, &end # # 43 LEU HN 43 LEU HG 4.00 (# 891:20 Unique 1.92, 2.41 A) &rst ixpk= 891, nxpk= 20, iat= 693, 700, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 106 PHE HE 8 PRO HG+ 6.00 (# 892:20 Unique 1.99, 6.80 A) &rst ixpk= 892, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=1675,1679, igr2= 138, 139, &end # # 27 ILE HN 27 ILE HG1+ 5.00 (# 893:20 Unique 1.94, 2.23 A) &rst ixpk= 893, nxpk= 20, iat= 434, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 444, 445, &end # # 33 LEU HN 62 LEU MDY 6.00 (# 894:20 Unique 2.97, 5.13 A) &rst ixpk= 894, nxpk= 20, iat= 525, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr2=1017,1018,1019,1021,1022,1023, &end # # 54 PHE HE 62 LEU MDY 4.00 (# 895:20 Unique 1.99, 5.07 A) &rst ixpk= 895, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 873, 877, igr2=1017,1018,1019,1021,1022,1023, &end # # 143 VAL HN 0 AMB 20-1:896 4.00 (# 896:20 Single Ambig) &rst ixpk= 896, nxpk= 20, iat=2269, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr2=2252,2253,2252,2253, &end # # 26 LEU HN 26 LEU MDY 5.00 (# 897:20 Unique 3.66, 4.86 A) &rst ixpk= 897, nxpk= 20, iat= 415, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 424, 425, 426, 428, 429, 430, &end # # 27 ILE HN 26 LEU MDY 6.00 (# 898:20 Unique 4.47, 5.87 A) &rst ixpk= 898, nxpk= 20, iat= 434, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr2= 424, 425, 426, 428, 429, 430, &end # # 62 LEU HN 62 LEU MDY 5.00 (# 899:20 Unique 1.91, 4.58 A) &rst ixpk= 899, nxpk= 20, iat=1008, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1017,1018,1019,1021,1022,1023, &end # # 63 ASN HN 62 LEU MDY 5.00 (# 900:20 Unique 2.05, 4.49 A) &rst ixpk= 900, nxpk= 20, iat=1027, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1017,1018,1019,1021,1022,1023, &end # # 76 LEU HN 76 LEU HG 4.00 (# 901:20 Unique 2.92, 3.45 A) &rst ixpk= 901, nxpk= 20, iat=1221,1228, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 54 PHE HE 136 LEU HG 5.00 (# 902:20 Unique 2.63, 5.36 A) &rst ixpk= 902, nxpk= 20, iat= -1,2142, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 873, 877, &end # # 0 AMB 20-2:903 102 LEU HG 5.00 (# 903:20 Single Ambig) &rst ixpk= 903, nxpk= 20, iat= -1,1617, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1675,1679,1673,1681, &end # # 136 LEU HN 136 LEU HG 5.00 (# 904:20 Unique 3.47, 4.28 A) &rst ixpk= 904, nxpk= 20, iat=2135,2142, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 63 ASN HN 62 LEU HG 6.00 (# 906:20 Unique 2.36, 3.52 A) &rst ixpk= 906, nxpk= 20, iat=1027,1015, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 90 ILE HN 90 ILE HG1- 5.00 (# 907:20 Unique 1.87, 2.32 A) &rst ixpk= 907, nxpk= 20, iat=1429, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1439,1440, &end # # 54 PHE HE 136 LEU HG 6.00 (# 908:20 Unique 2.63, 5.36 A) &rst ixpk= 908, nxpk= 20, iat= -1,2142, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 873, 877, &end # # 23 ARG HN 10 LEU MDX 5.00 (# 909:20 Unique 2.15, 5.06 A) &rst ixpk= 909, nxpk= 20, iat= 359, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 172, 173, 174, 176, 177, 178, &end # # 10 LEU HN 10 LEU MDX 5.00 (# 910:20 Unique 1.93, 4.02 A) &rst ixpk= 910, nxpk= 20, iat= 163, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 172, 173, 174, 176, 177, 178, &end # # 95 PHE HE 10 LEU MDX 5.00 (# 912:20 Unique 4.12, 7.59 A) &rst ixpk= 912, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1522,1526, igr2= 172, 173, 174, 176, 177, 178, &end # # 34 ILE HN 33 LEU MDX 6.00 (# 913:20 Unique 2.35, 4.65 A) &rst ixpk= 913, nxpk= 20, iat= 544, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr2= 534, 535, 536, 538, 539, 540, &end # # 0 AMB 20-2:915 33 LEU MDX 5.00 (# 915:20 Single Ambig) &rst ixpk= 915, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1057, 563, igr2= 534, 535, 536, 538, 539, 540, &end # # 33 LEU HA 33 LEU MDX 5.00 (# 918:20 Unique 2.11, 3.86 A) &rst ixpk= 918, nxpk= 20, iat= 527, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 534, 535, 536, 538, 539, 540, &end # # 64 VAL HA 33 LEU MDX 6.00 (# 919:20 Unique 3.15, 5.24 A) &rst ixpk= 919, nxpk= 20, iat=1043, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr2= 534, 535, 536, 538, 539, 540, &end # # 4 ARG HN 123 LEU MDX 5.00 (# 920:20 Unique 2.29, 5.37 A) &rst ixpk= 920, nxpk= 20, iat= 62, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1949,1950,1951,1953,1954,1955, &end # # 123 LEU HN 123 LEU MDX 5.00 (# 921:20 Unique 3.82, 4.99 A) &rst ixpk= 921, nxpk= 20, iat=1940, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1949,1950,1951,1953,1954,1955, &end # # 117 PHE HE 123 LEU MDX 4.00 (# 922:20 Unique 1.96, 4.57 A) &rst ixpk= 922, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1858,1862, igr2=1949,1950,1951,1953,1954,1955, &end # # 92 GLN HN 92 GLN HB- 5.00 (# 923:20 Unique 2.14, 2.93 A) &rst ixpk= 923, nxpk= 20, iat=1462, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1466,1467, &end # # 33 LEU HN 33 LEU MDX 5.00 (# 924:20 Unique 4.01, 5.41 A) &rst ixpk= 924, nxpk= 20, iat= 525, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 534, 535, 536, 538, 539, 540, &end # # 5 GLN HN 123 LEU MDX 5.00 (# 926:20 Unique 2.18, 4.62 A) &rst ixpk= 926, nxpk= 20, iat= 86, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1949,1950,1951,1953,1954,1955, &end # # 144 LEU HN 144 LEU MDY 5.00 (# 927:20 Unique 3.44, 4.24 A) &rst ixpk= 927, nxpk= 20, iat=2285, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=2294,2295,2296,2298,2299,2300, &end # # 58 TYR HE 144 LEU MDY 5.00 (# 928:20 Unique 4.47, 7.81 A) &rst ixpk= 928, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 951, 956, igr2=2294,2295,2296,2298,2299,2300, &end # # 26 LEU HN 26 LEU HG 5.00 (# 929:20 Unique 2.51, 3.41 A) &rst ixpk= 929, nxpk= 20, iat= 415, 422, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:932 33 LEU MDX 6.00 (# 932:20 Single Ambig) &rst ixpk= 932, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1=1057, 563, igr2= 534, 535, 536, 538, 539, 540, &end # # 145 ALA HN 144 LEU MDY 5.00 (# 933:20 Unique 4.46, 5.69 A) &rst ixpk= 933, nxpk= 20, iat=2304, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=2294,2295,2296,2298,2299,2300, &end # # 61 GLN HE2- 144 LEU MDY 5.00 (# 934:20 Unique 4.94, 7.14 A) &rst ixpk= 934, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1003,1004, igr2=2294,2295,2296,2298,2299,2300, &end # # 139 ARG HN 139 ARG HG+ 4.00 (# 936:20 Unique 2.68, 4.02 A) &rst ixpk= 936, nxpk= 20, iat=2191, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=2198,2199, &end # # 17 LEU HN 17 LEU MDX 5.00 (# 937:20 Unique 3.04, 4.70 A) &rst ixpk= 937, nxpk= 20, iat= 274, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 283, 284, 285, 287, 288, 289, &end # # 82 LYS HN 17 LEU MDX 5.00 (# 938:20 Unique 2.74, 4.59 A) &rst ixpk= 938, nxpk= 20, iat=1314, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 283, 284, 285, 287, 288, 289, &end # # 139 ARG HN 136 LEU MDY 5.00 (# 940:20 Unique 3.68, 5.73 A) &rst ixpk= 940, nxpk= 20, iat=2191, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=2144,2145,2146,2148,2149,2150, &end # # 76 LEU HN 76 LEU MDY 4.00 (# 941:20 Unique 2.67, 4.75 A) &rst ixpk= 941, nxpk= 20, iat=1221, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2=1230,1231,1232,1234,1235,1236, &end # # 0 AMB 20-2:942 0 AMB 20-1:942 6.00 (# 942:20 Double Ambig) &rst ixpk= 942, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.19, r4=10.69, igr1=1209, 760, igr2=1230,1231,1232,1234,1235,1236, 702, 703, 704, 706, 707, 708, &end # # 43 LEU HN 43 LEU MDY 5.00 (# 943:20 Unique 1.89, 3.90 A) &rst ixpk= 943, nxpk= 20, iat= 693, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 702, 703, 704, 706, 707, 708, &end # # 136 LEU HN 136 LEU MDY 5.00 (# 946:20 Unique 3.51, 5.06 A) &rst ixpk= 946, nxpk= 20, iat=2135, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=2144,2145,2146,2148,2149,2150, &end # # 83 GLU HN 80 LYS HG- 6.00 (# 947:20 Unique 5.22, 5.99 A) &rst ixpk= 947, nxpk= 20, iat=1336, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=1280,1281, &end # # 77 ASP HN 76 LEU MDY 5.00 (# 948:20 Unique 2.21, 5.03 A) &rst ixpk= 948, nxpk= 20, iat=1240, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1230,1231,1232,1234,1235,1236, &end # # 0 AMB 20-2:949 0 AMB 20-1:949 4.00 (# 949:20 Double Ambig) &rst ixpk= 949, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.13, r4= 7.63, igr1= 813, 814, 873, 877, igr2=2106,2107,2144,2145,2146,2148,2149,2150, &end # # 36 PHE HN 113 ALA MB 5.00 (# 950:20 Unique 2.49, 3.85 A) &rst ixpk= 950, nxpk= 20, iat= 580, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2=1784,1785,1786, &end # # 82 LYS HN 82 LYS HG+ 5.00 (# 951:20 Unique 2.60, 4.08 A) &rst ixpk= 951, nxpk= 20, iat=1314, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1321,1322, &end # # 0 AMB 20-2:952 0 AMB 20-1:952 4.00 (# 952:20 Double Ambig) &rst ixpk= 952, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16, igr1=2169,1273, igr2=2176,2177,1280,1281, &end # # 0 AMB 20-2:954 0 AMB 20-1:954 4.00 (# 954:20 Double Ambig) &rst ixpk= 954, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16, igr1=2169,1273, igr2=2176,2177,1280,1281, &end # # 4 ARG HN 3 LEU MDX 5.00 (# 955:20 Unique 3.92, 5.35 A) &rst ixpk= 955, nxpk= 20, iat= 62, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 52, 53, 54, 56, 57, 58, &end # # 75 ASP HN 76 LEU MDY 6.00 (# 956:20 Unique 4.35, 6.72 A) &rst ixpk= 956, nxpk= 20, iat=1209, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr2=1230,1231,1232,1234,1235,1236, &end # # 114 TYR HN 113 ALA MB 4.00 (# 958:20 Unique 2.54, 3.55 A) &rst ixpk= 958, nxpk= 20, iat=1790, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2=1784,1785,1786, &end # # 113 ALA HN 113 ALA MB 4.00 (# 959:20 Unique 2.81, 3.47 A) &rst ixpk= 959, nxpk= 20, iat=1780, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2=1784,1785,1786, &end # # 126 PHE HZ 113 ALA MB 4.00 (# 960:20 Unique 3.31, 4.54 A) &rst ixpk= 960, nxpk= 20, iat=2012, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2=1784,1785,1786, &end # # 126 PHE HE 113 ALA MB 4.00 (# 961:20 Unique 1.95, 4.75 A) &rst ixpk= 961, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=2010,2014, igr2=1784,1785,1786, &end # # 115 TYR HE 113 ALA MB 4.00 (# 963:20 Unique 1.94, 5.01 A) &rst ixpk= 963, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1821,1826, igr2=1784,1785,1786, &end # # 39 ILE HN 39 ILE HG1+ 5.00 (# 965:20 Unique 2.13, 2.72 A) &rst ixpk= 965, nxpk= 20, iat= 635, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 645, 646, &end # # 34 ILE HN 33 LEU MDY 4.00 (# 966:20 Unique 2.35, 4.65 A) &rst ixpk= 966, nxpk= 20, iat= 544, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2= 534, 535, 536, 538, 539, 540, &end # # 33 LEU HN 33 LEU MDY 5.00 (# 967:20 Unique 4.01, 5.41 A) &rst ixpk= 967, nxpk= 20, iat= 525, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 534, 535, 536, 538, 539, 540, &end # # 115 TYR HN 33 LEU MDY 5.00 (# 968:20 Unique 2.45, 4.75 A) &rst ixpk= 968, nxpk= 20, iat=1811, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 534, 535, 536, 538, 539, 540, &end # # 54 PHE HE 33 LEU MDY 5.00 (# 969:20 Unique 1.90, 4.97 A) &rst ixpk= 969, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 873, 877, igr2= 534, 535, 536, 538, 539, 540, &end # # 35 HIS HD2 33 LEU MDY 5.00 (# 970:20 Unique 3.76, 6.07 A) &rst ixpk= 970, nxpk= 20, iat= 576, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 534, 535, 536, 538, 539, 540, &end # # 33 LEU HA 33 LEU MDY 4.00 (# 971:20 Unique 2.11, 3.86 A) &rst ixpk= 971, nxpk= 20, iat= 527, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2= 534, 535, 536, 538, 539, 540, &end # # 114 TYR HA 33 LEU MDY 5.00 (# 972:20 Unique 3.36, 5.16 A) &rst ixpk= 972, nxpk= 20, iat=1792, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 534, 535, 536, 538, 539, 540, &end # # 116 VAL HA 33 LEU MDY 5.00 (# 973:20 Unique 2.07, 4.62 A) &rst ixpk= 973, nxpk= 20, iat=1834, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 534, 535, 536, 538, 539, 540, &end # # 3 LEU HN 3 LEU MDX 4.00 (# 974:20 Unique 1.92, 4.23 A) &rst ixpk= 974, nxpk= 20, iat= 43, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2= 52, 53, 54, 56, 57, 58, &end # # 40 SER HN 39 ILE HG1- 5.00 (# 976:20 Unique 2.85, 3.38 A) &rst ixpk= 976, nxpk= 20, iat= 654, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 645, 646, &end # # 35 HIS HN 33 LEU MDY 6.00 (# 977:20 Unique 3.25, 5.71 A) &rst ixpk= 977, nxpk= 20, iat= 563, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr2= 534, 535, 536, 538, 539, 540, &end # # 114 TYR HD 33 LEU MDY 5.00 (# 978:20 Unique 1.98, 5.87 A) &rst ixpk= 978, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1798,1807, igr2= 534, 535, 536, 538, 539, 540, &end # # 35 HIS HA 33 LEU MDY 6.00 (# 979:20 Unique 3.83, 6.06 A) &rst ixpk= 979, nxpk= 20, iat= 565, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr2= 534, 535, 536, 538, 539, 540, &end # # 113 ALA HN 0 AMB 20-1:981 6.00 (# 981:20 Single Ambig) &rst ixpk= 981, nxpk= 20, iat=1780, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr2=1770,1771,1770,1771, &end # # 129 GLY HN 0 AMB 20-1:982 5.00 (# 982:20 Single Ambig) &rst ixpk= 982, nxpk= 20, iat=2047, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr2=1770,1771,1770,1771, &end # # 3 LEU HN 2 LYS HG- 5.00 (# 983:20 Unique 2.49, 4.51 A) &rst ixpk= 983, nxpk= 20, iat= 43, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 28, 29, &end # # 2 LYS HN 2 LYS HG- 3.00 (# 984:20 Unique 2.21, 3.07 A) &rst ixpk= 984, nxpk= 20, iat= 21, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2= 28, 29, &end # # 57 LYS HN 57 LYS HG+ 5.00 (# 985:20 Unique 2.79, 4.18 A) &rst ixpk= 985, nxpk= 20, iat= 919, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 926, 927, &end # # 30 LYS HN 30 LYS HG+ 5.00 (# 986:20 Unique 2.21, 3.34 A) &rst ixpk= 986, nxpk= 20, iat= 475, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 482, 483, &end # # 58 TYR HN 57 LYS HG- 6.00 (# 987:20 Unique 4.21, 4.64 A) &rst ixpk= 987, nxpk= 20, iat= 941, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 926, 927, &end # # 15 ALA HN 14 LYS HG+ 5.00 (# 988:20 Unique 1.93, 2.72 A) &rst ixpk= 988, nxpk= 20, iat= 240, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 225, 226, &end # # 57 LYS HN 57 LYS HG- 5.00 (# 989:20 Unique 2.79, 4.18 A) &rst ixpk= 989, nxpk= 20, iat= 919, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 926, 927, &end # # 58 TYR HN 57 LYS HG+ 6.00 (# 990:20 Unique 4.21, 4.64 A) &rst ixpk= 990, nxpk= 20, iat= 941, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 926, 927, &end # # 61 GLN HE2- 144 LEU MDX 6.00 (# 991:20 Unique 4.94, 7.14 A) &rst ixpk= 991, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1=1003,1004, igr2=2294,2295,2296,2298,2299,2300, &end # # 144 LEU HN 144 LEU MDX 4.00 (# 992:20 Unique 3.44, 4.24 A) &rst ixpk= 992, nxpk= 20, iat=2285, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2=2294,2295,2296,2298,2299,2300, &end # # 0 AMB 20-2:993 0 AMB 20-1:993 4.00 (# 993:20 Double Ambig) &rst ixpk= 993, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.79, r4= 7.29, igr1=2215, 163, igr2=2221,2222,2223,2225,2226,2227,1619,1620,1621,1623, 1624,1625, &end # # 116 VAL HN 123 LEU MDY 5.00 (# 994:20 Unique 2.90, 4.81 A) &rst ixpk= 994, nxpk= 20, iat=1832, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1949,1950,1951,1953,1954,1955, &end # # 124 ARG HN 123 LEU MDY 4.00 (# 997:20 Unique 1.91, 4.26 A) &rst ixpk= 997, nxpk= 20, iat=1959, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2=1949,1950,1951,1953,1954,1955, &end # # 125 HIS HN 123 LEU MDY 4.00 (# 998:20 Unique 1.95, 4.54 A) &rst ixpk= 998, nxpk= 20, iat=1983, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2=1949,1950,1951,1953,1954,1955, &end # # 117 PHE HE 123 LEU MDY 4.00 (# 999:20 Unique 1.96, 4.57 A) &rst ixpk= 999, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1858,1862, igr2=1949,1950,1951,1953,1954,1955, &end # # 0 AMB 20-2:1000 123 LEU MDY 5.00 (# 1000:20 Single Ambig) &rst ixpk= 1000, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1850,2002, igr2=1949,1950,1951,1953,1954,1955, &end # # 0 AMB 20-2:1001 123 LEU MDY 5.00 (# 1001:20 Single Ambig) &rst ixpk= 1001, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1813,1834, igr2=1949,1950,1951,1953,1954,1955, &end # # 119 LYS HN 119 LYS HG+ 5.00 (# 1002:20 Unique 2.30, 2.89 A) &rst ixpk= 1002, nxpk= 20, iat=1880, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1887,1888, &end # # 119 LYS HN 119 LYS HG- 5.00 (# 1003:20 Unique 2.30, 2.89 A) &rst ixpk= 1003, nxpk= 20, iat=1880, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1887,1888, &end # # 0 AMB 20-2:1004 144 LEU MDX 5.00 (# 1004:20 Single Ambig) &rst ixpk= 1004, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=2304,2314, igr2=2294,2295,2296,2298,2299,2300, &end # # 61 GLN HE2- 144 LEU MDX 6.00 (# 1005:20 Unique 4.94, 7.14 A) &rst ixpk= 1005, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1=1003,1004, igr2=2294,2295,2296,2298,2299,2300, &end # # 0 AMB 20-2:1006 0 AMB 20-1:1006 6.00 (# 1006:20 Double Ambig) &rst ixpk= 1006, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.19, r4=10.69, igr1=1729,1685, igr2=1756,1757,1758,1760,1761,1762,1619,1620,1621,1623, 1624,1625, &end # # 58 TYR HD 0 AMB 20-1:1007 3.00 (# 1007:20 Single Ambig) &rst ixpk= 1007, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.10, r4= 5.60, igr1= 949, 958, igr2=2221,2222,2223,2225,2226,2227,1017,1018,1019,1021, 1022,1023, &end # # 54 PHE HE 0 AMB 20-1:1008 3.00 (# 1008:20 Single Ambig) &rst ixpk= 1008, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.10, r4= 5.60, igr1= 873, 877, igr2=2221,2222,2223,2225,2226,2227,1017,1018,1019,1021, 1022,1023, &end # # 54 PHE HE 136 LEU MDX 5.00 (# 1011:20 Unique 2.04, 5.58 A) &rst ixpk= 1011, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 873, 877, igr2=2144,2145,2146,2148,2149,2150, &end # # 126 PHE HD 123 LEU MDY 5.00 (# 1012:20 Unique 4.74, 6.60 A) &rst ixpk= 1012, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=2008,2016, igr2=1949,1950,1951,1953,1954,1955, &end # # 123 LEU HN 123 LEU MDY 6.00 (# 1013:20 Unique 3.82, 4.99 A) &rst ixpk= 1013, nxpk= 20, iat=1940, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr2=1949,1950,1951,1953,1954,1955, &end # # 0 AMB 20-2:1014 123 LEU MDY 6.00 (# 1014:20 Single Ambig) &rst ixpk= 1014, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 117,1868, igr2=1949,1950,1951,1953,1954,1955, &end # # 33 LEU HN 62 LEU MDX 5.00 (# 1015:20 Unique 2.97, 5.13 A) &rst ixpk= 1015, nxpk= 20, iat= 525, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1017,1018,1019,1021,1022,1023, &end # # 32 THR HA 62 LEU MDX 5.00 (# 1016:20 Unique 2.43, 5.12 A) &rst ixpk= 1016, nxpk= 20, iat= 513, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1017,1018,1019,1021,1022,1023, &end # # 52 ASN HN 51 VAL MGY 5.00 (# 1018:20 Unique 2.04, 4.23 A) &rst ixpk= 1018, nxpk= 20, iat= 834, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 824, 825, 826, 828, 829, 830, &end # # 0 AMB 20-2:1019 0 AMB 20-1:1019 3.00 (# 1019:20 Double Ambig) &rst ixpk= 1019, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.10, r4= 5.60, igr1=1240, 818, igr2=1230,1231,1232,1234,1235,1236, 824, 825, 826, 828, 829, 830, &end # # 0 AMB 20-2:1020 0 AMB 20-1:1020 4.00 (# 1020:20 Double Ambig) &rst ixpk= 1020, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.63, r4= 8.13, igr1=1209, 770, 801, 760, igr2=1230,1231,1232,1234,1235,1236, 824, 825, 826, 828, 829, 830, &end # # 42 HIS HD2 43 LEU MDX 4.00 (# 1021:20 Unique 2.48, 4.96 A) &rst ixpk= 1021, nxpk= 20, iat= 689, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2= 702, 703, 704, 706, 707, 708, &end # # 46 GLU HN 43 LEU MDX 5.00 (# 1023:20 Unique 4.80, 6.73 A) &rst ixpk= 1023, nxpk= 20, iat= 745, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 702, 703, 704, 706, 707, 708, &end # # 63 ASN HN 62 LEU MDX 4.00 (# 1024:20 Unique 2.05, 4.49 A) &rst ixpk= 1024, nxpk= 20, iat=1027, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2=1017,1018,1019,1021,1022,1023, &end # # 111 VAL HN 111 VAL MGX 5.00 (# 1025:20 Unique 2.38, 4.21 A) &rst ixpk= 1025, nxpk= 20, iat=1750, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1756,1757,1758,1760,1761,1762, &end # # 110 TYR HN 111 VAL MGX 5.00 (# 1026:20 Unique 2.66, 5.28 A) &rst ixpk= 1026, nxpk= 20, iat=1729, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1756,1757,1758,1760,1761,1762, &end # # 108 ASN HD2- 111 VAL MGX 4.00 (# 1027:20 Unique 1.95, 4.97 A) &rst ixpk= 1027, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1709,1710, igr2=1756,1757,1758,1760,1761,1762, &end # # 37 TRP HA 111 VAL MGX 5.00 (# 1029:20 Unique 1.97, 3.91 A) &rst ixpk= 1029, nxpk= 20, iat= 602, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1756,1757,1758,1760,1761,1762, &end # # 10 LEU HN 10 LEU MDY 5.00 (# 1030:20 Unique 1.93, 4.02 A) &rst ixpk= 1030, nxpk= 20, iat= 163, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 172, 173, 174, 176, 177, 178, &end # # 11 THR HN 10 LEU MDY 5.00 (# 1031:20 Unique 4.00, 5.89 A) &rst ixpk= 1031, nxpk= 20, iat= 182, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 172, 173, 174, 176, 177, 178, &end # # 95 PHE HE 10 LEU MDY 5.00 (# 1032:20 Unique 4.12, 7.59 A) &rst ixpk= 1032, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1522,1526, igr2= 172, 173, 174, 176, 177, 178, &end # # 125 HIS HD2 136 LEU MDX 5.00 (# 1034:20 Unique 2.97, 6.53 A) &rst ixpk= 1034, nxpk= 20, iat=1996, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=2144,2145,2146,2148,2149,2150, &end # # 37 TRP HN 111 VAL MGX 6.00 (# 1037:20 Unique 2.61, 5.05 A) &rst ixpk= 1037, nxpk= 20, iat= 600, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr2=1756,1757,1758,1760,1761,1762, &end # # 43 LEU HN 43 LEU MDX 5.00 (# 1038:20 Unique 1.89, 3.90 A) &rst ixpk= 1038, nxpk= 20, iat= 693, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 702, 703, 704, 706, 707, 708, &end # # 82 LYS HN 17 LEU MDY 5.00 (# 1039:20 Unique 2.74, 4.59 A) &rst ixpk= 1039, nxpk= 20, iat=1314, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 283, 284, 285, 287, 288, 289, &end # # 35 HIS HD2 64 VAL MGY 4.00 (# 1041:20 Unique 3.57, 6.08 A) &rst ixpk= 1041, nxpk= 20, iat= 576, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2=1047,1048,1049,1051,1052,1053, &end # # 0 AMB 20-2:1043 64 VAL MGY 5.00 (# 1043:20 Single Ambig) &rst ixpk= 1043, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 546, 527, igr2=1047,1048,1049,1051,1052,1053, &end # # 17 LEU HN 0 AMB 20-1:1044 5.00 (# 1044:20 Single Ambig) &rst ixpk= 1044, nxpk= 20, iat= 274, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr2= 283, 284, 285, 287, 288, 289,1538,1539,1540,1542, 1543,1544, &end # # 92 GLN HE2+ 64 VAL MGY 5.00 (# 1045:20 Unique 2.11, 5.49 A) &rst ixpk= 1045, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1474,1475, igr2=1047,1048,1049,1051,1052,1053, &end # # 33 LEU HN 64 VAL MGY 5.00 (# 1046:20 Unique 4.27, 5.67 A) &rst ixpk= 1046, nxpk= 20, iat= 525, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1047,1048,1049,1051,1052,1053, &end # # 65 VAL HN 64 VAL MGY 4.00 (# 1047:20 Unique 2.24, 4.30 A) &rst ixpk= 1047, nxpk= 20, iat=1057, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2=1047,1048,1049,1051,1052,1053, &end # # 64 VAL HN 64 VAL MGY 5.00 (# 1048:20 Unique 2.07, 3.74 A) &rst ixpk= 1048, nxpk= 20, iat=1041, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1047,1048,1049,1051,1052,1053, &end # # 92 GLN HE2- 64 VAL MGY 5.00 (# 1049:20 Unique 2.11, 5.49 A) &rst ixpk= 1049, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1474,1475, igr2=1047,1048,1049,1051,1052,1053, &end # # 55 ARG HE 64 VAL MGY 5.00 (# 1050:20 Unique 4.41, 6.22 A) &rst ixpk= 1050, nxpk= 20, iat= 896, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1047,1048,1049,1051,1052,1053, &end # # 64 VAL HA 64 VAL MGY 4.00 (# 1051:20 Unique 2.01, 3.15 A) &rst ixpk= 1051, nxpk= 20, iat=1043, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2=1047,1048,1049,1051,1052,1053, &end # # 34 ILE HN 32 THR MG2 6.00 (# 1053:20 Unique 3.53, 4.64 A) &rst ixpk= 1053, nxpk= 20, iat= 544, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2= 517, 518, 519, &end # # 33 LEU HN 32 THR MG2 4.00 (# 1054:20 Unique 1.96, 3.08 A) &rst ixpk= 1054, nxpk= 20, iat= 525, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2= 517, 518, 519, &end # # 32 THR HG1 32 THR MG2 5.00 (# 1055:20 Unique 2.51, 3.28 A) &rst ixpk= 1055, nxpk= 20, iat= 521, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 517, 518, 519, &end # # 0 AMB 20-2:1056 32 THR MG2 5.00 (# 1056:20 Single Ambig) &rst ixpk= 1056, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 527, 546, igr2= 517, 518, 519, &end # # 32 THR HA 32 THR MG2 4.00 (# 1057:20 Unique 2.49, 3.34 A) &rst ixpk= 1057, nxpk= 20, iat= 513, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2= 517, 518, 519, &end # # 0 AMB 20-2:1058 32 THR MG2 6.00 (# 1058:20 Single Ambig) &rst ixpk= 1058, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1834,1029, igr2= 517, 518, 519, &end # # 142 ARG HN 143 VAL MGX 5.00 (# 1059:20 Unique 4.80, 6.10 A) &rst ixpk= 1059, nxpk= 20, iat=2245, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=2275,2276,2277,2279,2280,2281, &end # # 143 VAL HN 143 VAL MGX 3.00 (# 1060:20 Unique 2.89, 3.96 A) &rst ixpk= 1060, nxpk= 20, iat=2269, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr2=2275,2276,2277,2279,2280,2281, &end # # 144 LEU HN 143 VAL MGX 5.00 (# 1061:20 Unique 2.33, 4.55 A) &rst ixpk= 1061, nxpk= 20, iat=2285, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=2275,2276,2277,2279,2280,2281, &end # # 111 VAL HN 128 ALA MB 6.00 (# 1062:20 Unique 3.87, 5.21 A) &rst ixpk= 1062, nxpk= 20, iat=1750, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2=2041,2042,2043, &end # # 110 TYR HE 128 ALA MB 6.00 (# 1063:20 Unique 5.60, 7.23 A) &rst ixpk= 1063, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1739,1744, igr2=2041,2042,2043, &end # # 114 TYR HN 128 ALA MB 5.00 (# 1064:20 Unique 2.58, 4.08 A) &rst ixpk= 1064, nxpk= 20, iat=1790, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2=2041,2042,2043, &end # # 128 ALA HN 128 ALA MB 4.00 (# 1065:20 Unique 2.51, 3.24 A) &rst ixpk= 1065, nxpk= 20, iat=2037, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2=2041,2042,2043, &end # # 129 GLY HN 128 ALA MB 4.00 (# 1066:20 Unique 3.04, 3.87 A) &rst ixpk= 1066, nxpk= 20, iat=2047, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2=2041,2042,2043, &end # # 126 PHE HZ 128 ALA MB 4.00 (# 1067:20 Unique 2.14, 3.57 A) &rst ixpk= 1067, nxpk= 20, iat=2012, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2=2041,2042,2043, &end # # 126 PHE HE 128 ALA MB 4.00 (# 1068:20 Unique 1.98, 4.25 A) &rst ixpk= 1068, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=2010,2014, igr2=2041,2042,2043, &end # # 0 AMB 20-2:1069 120 THR MG2 4.00 (# 1069:20 Single Ambig) &rst ixpk= 1069, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1916,1868, igr2=1908,1909,1910, &end # # 104 ASP HN 103 THR MG2 5.00 (# 1070:20 Unique 3.98, 5.01 A) &rst ixpk= 1070, nxpk= 20, iat=1643, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2=1635,1636,1637, &end # # 124 ARG HN 3 LEU MDY 5.00 (# 1077:20 Unique 3.87, 6.53 A) &rst ixpk= 1077, nxpk= 20, iat=1959, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 52, 53, 54, 56, 57, 58, &end # # 85 ALA HN 84 THR MG2 5.00 (# 1078:20 Unique 2.95, 3.91 A) &rst ixpk= 1078, nxpk= 20, iat=1365, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2=1357,1358,1359, &end # # 84 THR HN 84 THR MG2 5.00 (# 1079:20 Unique 3.79, 4.33 A) &rst ixpk= 1079, nxpk= 20, iat=1351, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2=1357,1358,1359, &end # # 40 SER HN 84 THR MG2 6.00 (# 1080:20 Unique 6.40, 7.42 A) &rst ixpk= 1080, nxpk= 20, iat= 654, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2=1357,1358,1359, &end # # 88 HIS HE1 84 THR MG2 4.00 (# 1082:20 Unique 2.33, 4.24 A) &rst ixpk= 1082, nxpk= 20, iat=1410, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2=1357,1358,1359, &end # # 37 TRP HZ3 84 THR MG2 4.00 (# 1083:20 Unique 2.42, 4.06 A) &rst ixpk= 1083, nxpk= 20, iat= 617, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2=1357,1358,1359, &end # # 88 HIS HD2 84 THR MG2 4.00 (# 1084:20 Unique 1.97, 3.27 A) &rst ixpk= 1084, nxpk= 20, iat=1413, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2=1357,1358,1359, &end # # 92 GLN HE2- 66 ALA MB 6.00 (# 1085:20 Unique 1.84, 3.29 A) &rst ixpk= 1085, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1474,1475, igr2=1077,1078,1079, &end # # 102 LEU HN 103 THR MG2 6.00 (# 1086:20 Unique 3.81, 6.26 A) &rst ixpk= 1086, nxpk= 20, iat=1610, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2=1635,1636,1637, &end # # 103 THR HN 103 THR MG2 5.00 (# 1087:20 Unique 1.88, 3.85 A) &rst ixpk= 1087, nxpk= 20, iat=1629, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2=1635,1636,1637, &end # # 108 ASN HN 103 THR MG2 4.00 (# 1088:20 Unique 2.03, 3.64 A) &rst ixpk= 1088, nxpk= 20, iat=1700, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2=1635,1636,1637, &end # # 4 ARG HN 3 LEU MDY 5.00 (# 1092:20 Unique 3.92, 5.35 A) &rst ixpk= 1092, nxpk= 20, iat= 62, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 52, 53, 54, 56, 57, 58, &end # # 3 LEU HN 3 LEU MDY 4.00 (# 1093:20 Unique 1.92, 4.23 A) &rst ixpk= 1093, nxpk= 20, iat= 43, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2= 52, 53, 54, 56, 57, 58, &end # # 5 GLN HN 3 LEU MDY 5.00 (# 1094:20 Unique 4.83, 6.90 A) &rst ixpk= 1094, nxpk= 20, iat= 86, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 52, 53, 54, 56, 57, 58, &end # # 125 HIS HN 3 LEU MDY 5.00 (# 1095:20 Unique 3.22, 5.96 A) &rst ixpk= 1095, nxpk= 20, iat=1983, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 52, 53, 54, 56, 57, 58, &end # # 126 PHE HN 3 LEU MDY 5.00 (# 1096:20 Unique 3.13, 5.68 A) &rst ixpk= 1096, nxpk= 20, iat=2000, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 52, 53, 54, 56, 57, 58, &end # # 87 GLU HN 84 THR MG2 5.00 (# 1097:20 Unique 4.86, 5.71 A) &rst ixpk= 1097, nxpk= 20, iat=1385, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2=1357,1358,1359, &end # # 92 GLN HE2+ 66 ALA MB 5.00 (# 1098:20 Unique 1.84, 3.29 A) &rst ixpk= 1098, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1474,1475, igr2=1077,1078,1079, &end # # 95 PHE HN 66 ALA MB 6.00 (# 1099:20 Unique 3.21, 4.72 A) &rst ixpk= 1099, nxpk= 20, iat=1512, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2=1077,1078,1079, &end # # 66 ALA HN 66 ALA MB 3.00 (# 1100:20 Unique 2.12, 2.98 A) &rst ixpk= 1100, nxpk= 20, iat=1073, -1, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr2=1077,1078,1079, &end # # 37 TRP HZ2 66 ALA MB 4.00 (# 1101:20 Unique 1.94, 3.23 A) &rst ixpk= 1101, nxpk= 20, iat= 613, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2=1077,1078,1079, &end # # 94 ILE HA 66 ALA MB 4.00 (# 1105:20 Unique 2.00, 3.63 A) &rst ixpk= 1105, nxpk= 20, iat=1495, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2=1077,1078,1079, &end # # 120 THR HN 120 THR MG2 4.00 (# 1106:20 Unique 1.95, 2.91 A) &rst ixpk= 1106, nxpk= 20, iat=1902, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2=1908,1909,1910, &end # # 0 AMB 20-2:1107 65 VAL MGX 3.00 (# 1107:20 Single Ambig) &rst ixpk= 1107, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1=1057,1073, igr2=1063,1064,1065,1067,1068,1069, &end # # 33 LEU HN 64 VAL MGX 5.00 (# 1108:20 Unique 4.27, 5.67 A) &rst ixpk= 1108, nxpk= 20, iat= 525, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1047,1048,1049,1051,1052,1053, &end # # 65 VAL HN 64 VAL MGX 4.00 (# 1109:20 Unique 2.24, 4.30 A) &rst ixpk= 1109, nxpk= 20, iat=1057, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2=1047,1048,1049,1051,1052,1053, &end # # 64 VAL HN 64 VAL MGX 4.00 (# 1110:20 Unique 2.07, 3.74 A) &rst ixpk= 1110, nxpk= 20, iat=1041, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2=1047,1048,1049,1051,1052,1053, &end # # 64 VAL HA 64 VAL MGX 4.00 (# 1111:20 Unique 2.01, 3.15 A) &rst ixpk= 1111, nxpk= 20, iat=1043, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2=1047,1048,1049,1051,1052,1053, &end # # 63 ASN HA 64 VAL MGX 6.00 (# 1112:20 Unique 3.27, 5.34 A) &rst ixpk= 1112, nxpk= 20, iat=1029, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr2=1047,1048,1049,1051,1052,1053, &end # # 34 ILE HA 65 VAL MGX 6.00 (# 1114:20 Unique 1.89, 3.72 A) &rst ixpk= 1114, nxpk= 20, iat= 546, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr2=1063,1064,1065,1067,1068,1069, &end # # 64 VAL HA 65 VAL MGX 5.00 (# 1115:20 Unique 3.08, 5.18 A) &rst ixpk= 1115, nxpk= 20, iat=1043, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1063,1064,1065,1067,1068,1069, &end # # 32 THR HG1 26 LEU MDX 5.00 (# 1116:20 Unique 2.06, 4.32 A) &rst ixpk= 1116, nxpk= 20, iat= 521, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 424, 425, 426, 428, 429, 430, &end # # 36 PHE HE 67 VAL MGY 4.00 (# 1117:20 Unique 1.98, 4.43 A) &rst ixpk= 1117, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 590, 594, igr2=1089,1090,1091,1093,1094,1095, &end # # 0 AMB 20-2:1118 120 THR MG2 5.00 (# 1118:20 Single Ambig) &rst ixpk= 1118, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1916,1868, igr2=1908,1909,1910, &end # # 55 ARG HE 64 VAL MGX 6.00 (# 1119:20 Unique 4.41, 6.22 A) &rst ixpk= 1119, nxpk= 20, iat= 896, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr2=1047,1048,1049,1051,1052,1053, &end # # 32 THR HA 26 LEU MDX 6.00 (# 1120:20 Unique 3.06, 5.20 A) &rst ixpk= 1120, nxpk= 20, iat= 513, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr2= 424, 425, 426, 428, 429, 430, &end # # 26 LEU HN 26 LEU MDX 5.00 (# 1121:20 Unique 3.66, 4.86 A) &rst ixpk= 1121, nxpk= 20, iat= 415, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 424, 425, 426, 428, 429, 430, &end # # 0 AMB 20-2:1122 26 LEU MDX 5.00 (# 1122:20 Single Ambig) &rst ixpk= 1122, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 345, 398, igr2= 424, 425, 426, 428, 429, 430, &end # # 63 ASN HD2- 26 LEU MDX 4.00 (# 1123:20 Unique 3.29, 6.55 A) &rst ixpk= 1123, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1036,1037, igr2= 424, 425, 426, 428, 429, 430, &end # # 63 ASN HD2+ 26 LEU MDX 5.00 (# 1124:20 Unique 3.29, 6.55 A) &rst ixpk= 1124, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1036,1037, igr2= 424, 425, 426, 428, 429, 430, &end # # 63 ASN HA 26 LEU MDX 5.00 (# 1125:20 Unique 4.52, 6.89 A) &rst ixpk= 1125, nxpk= 20, iat=1029, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 424, 425, 426, 428, 429, 430, &end # # 67 VAL HN 67 VAL MGY 5.00 (# 1126:20 Unique 1.94, 4.05 A) &rst ixpk= 1126, nxpk= 20, iat=1083, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1089,1090,1091,1093,1094,1095, &end # # 95 PHE HN 67 VAL MGY 5.00 (# 1128:20 Unique 3.21, 5.09 A) &rst ixpk= 1128, nxpk= 20, iat=1512, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1089,1090,1091,1093,1094,1095, &end # # 0 AMB 20-2:1129 67 VAL MGY 5.00 (# 1129:20 Single Ambig) &rst ixpk= 1129, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1099, 563, igr2=1089,1090,1091,1093,1094,1095, &end # # 95 PHE HE 67 VAL MGY 5.00 (# 1130:20 Unique 2.00, 6.28 A) &rst ixpk= 1130, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1522,1526, igr2=1089,1090,1091,1093,1094,1095, &end # # 36 PHE HA 67 VAL MGY 5.00 (# 1133:20 Unique 2.00, 4.48 A) &rst ixpk= 1133, nxpk= 20, iat= 582, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1089,1090,1091,1093,1094,1095, &end # # 92 GLN HN 91 THR MG2 5.00 (# 1134:20 Unique 3.75, 4.61 A) &rst ixpk= 1134, nxpk= 20, iat=1462, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2=1454,1455,1456, &end # # 0 AMB 20-2:1135 0 AMB 20-1:1135 5.00 (# 1135:20 Double Ambig) &rst ixpk= 1135, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1008,1417, igr2=1047,1048,1049,1051,1052,1053,1454,1455,1456, &end # # 0 AMB 20-2:1136 91 THR MG2 4.00 (# 1136:20 Single Ambig) &rst ixpk= 1136, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.77, r4= 6.27, igr1= 302, 303, 848, igr2=1454,1455,1456, &end # # 125 HIS HD2 116 VAL MGX 5.00 (# 1137:20 Unique 3.24, 5.33 A) &rst ixpk= 1137, nxpk= 20, iat=1996, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1838,1839,1840,1842,1843,1844, &end # # 0 AMB 20-2:1139 21 VAL MGX 5.00 (# 1139:20 Single Ambig) &rst ixpk= 1139, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 410, 411, 314, igr2= 335, 336, 337, 339, 340, 341, &end # # 22 THR HN 21 VAL MGX 4.00 (# 1140:20 Unique 1.94, 3.92 A) &rst ixpk= 1140, nxpk= 20, iat= 345, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2= 335, 336, 337, 339, 340, 341, &end # # 64 VAL HN 26 LEU MDX 5.00 (# 1143:20 Unique 4.25, 6.80 A) &rst ixpk= 1143, nxpk= 20, iat=1041, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 424, 425, 426, 428, 429, 430, &end # # 0 AMB 20-2:1144 26 LEU MDX 5.00 (# 1144:20 Single Ambig) &rst ixpk= 1144, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1057,1027, igr2= 424, 425, 426, 428, 429, 430, &end # # 0 AMB 20-2:1145 147 THR MG2 5.00 (# 1145:20 Single Ambig) &rst ixpk= 1145, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=2314,2304, igr2=2335,2336,2337, &end # # 23 ARG HN 22 THR MG2 5.00 (# 1146:20 Unique 1.97, 3.73 A) &rst ixpk= 1146, nxpk= 20, iat= 359, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 351, 352, 353, &end # # 82 LYS HN 15 ALA MB 5.00 (# 1147:20 Unique 5.50, 6.11 A) &rst ixpk= 1147, nxpk= 20, iat=1314, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 244, 245, 246, &end # # 91 THR HN 91 THR MG2 4.00 (# 1149:20 Unique 1.91, 2.99 A) &rst ixpk= 1149, nxpk= 20, iat=1448, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2=1454,1455,1456, &end # # 18 ASN HD2- 91 THR MG2 6.00 (# 1150:20 Unique 4.33, 5.69 A) &rst ixpk= 1150, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 302, 303, igr2=1454,1455,1456, &end # # 119 LYS HN 143 VAL MGY 5.00 (# 1151:20 Unique 3.90, 5.96 A) &rst ixpk= 1151, nxpk= 20, iat=1880, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=2275,2276,2277,2279,2280,2281, &end # # 118 ASP HN 143 VAL MGY 5.00 (# 1152:20 Unique 3.72, 5.41 A) &rst ixpk= 1152, nxpk= 20, iat=1868, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=2275,2276,2277,2279,2280,2281, &end # # 144 LEU HN 143 VAL MGY 5.00 (# 1153:20 Unique 2.33, 4.55 A) &rst ixpk= 1153, nxpk= 20, iat=2285, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=2275,2276,2277,2279,2280,2281, &end # # 116 VAL HN 116 VAL MGX 4.00 (# 1154:20 Unique 2.40, 4.04 A) &rst ixpk= 1154, nxpk= 20, iat=1832, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2=1838,1839,1840,1842,1843,1844, &end # # 0 AMB 20-2:1155 116 VAL MGX 6.00 (# 1155:20 Single Ambig) &rst ixpk= 1155, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1=2215,1868, igr2=1838,1839,1840,1842,1843,1844, &end # # 125 HIS HN 116 VAL MGX 5.00 (# 1156:20 Unique 1.89, 4.80 A) &rst ixpk= 1156, nxpk= 20, iat=1983, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1838,1839,1840,1842,1843,1844, &end # # 33 LEU HA 116 VAL MGX 5.00 (# 1157:20 Unique 3.64, 5.19 A) &rst ixpk= 1157, nxpk= 20, iat= 527, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1838,1839,1840,1842,1843,1844, &end # # 0 AMB 20-2:1158 0 AMB 20-1:1158 4.00 (# 1158:20 Double Ambig) &rst ixpk= 1158, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.79, r4= 7.29, igr1=1834,1813, igr2=1838,1839,1840,1842,1843,1844,1838,1839,1840,1842, 1843,1844, &end # # 0 AMB 20-2:1159 147 THR MG2 4.00 (# 1159:20 Single Ambig) &rst ixpk= 1159, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=2343,2329, igr2=2335,2336,2337, &end # # 22 THR HN 22 THR MG2 4.00 (# 1161:20 Unique 3.47, 4.40 A) &rst ixpk= 1161, nxpk= 20, iat= 345, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2= 351, 352, 353, &end # # 33 LEU HA 0 AMB 20-1:1162 5.00 (# 1162:20 Single Ambig) &rst ixpk= 1162, nxpk= 20, iat= 527, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr2=1838,1839,1840,1842,1843,1844,1838,1839,1840,1842, 1843,1844, &end # # 17 LEU HN 96 VAL MGY 5.00 (# 1163:20 Unique 3.82, 6.45 A) &rst ixpk= 1163, nxpk= 20, iat= 274, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1538,1539,1540,1542,1543,1544, &end # # 68 HIS HN 96 VAL MGY 5.00 (# 1164:20 Unique 2.63, 5.01 A) &rst ixpk= 1164, nxpk= 20, iat=1099, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1538,1539,1540,1542,1543,1544, &end # # 96 VAL HN 96 VAL MGY 4.00 (# 1165:20 Unique 1.95, 3.86 A) &rst ixpk= 1165, nxpk= 20, iat=1532, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2=1538,1539,1540,1542,1543,1544, &end # # 25 GLN HE2+ 21 VAL MGX 6.00 (# 1166:20 Unique 2.85, 5.88 A) &rst ixpk= 1166, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 410, 411, igr2= 335, 336, 337, 339, 340, 341, &end # # 100 HIS HD2 96 VAL MGY 5.00 (# 1167:20 Unique 5.08, 7.17 A) &rst ixpk= 1167, nxpk= 20, iat=1596, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1538,1539,1540,1542,1543,1544, &end # # 118 ASP HN 116 VAL MGY 5.00 (# 1169:20 Unique 4.19, 6.62 A) &rst ixpk= 1169, nxpk= 20, iat=1868, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1838,1839,1840,1842,1843,1844, &end # # 125 HIS HN 116 VAL MGY 5.00 (# 1170:20 Unique 1.89, 4.80 A) &rst ixpk= 1170, nxpk= 20, iat=1983, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1838,1839,1840,1842,1843,1844, &end # # 140 VAL HN 140 VAL MGY 4.00 (# 1171:20 Unique 2.18, 3.92 A) &rst ixpk= 1171, nxpk= 20, iat=2215, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2=2221,2222,2223,2225,2226,2227, &end # # 141 ASN HN 140 VAL MGY 5.00 (# 1172:20 Unique 2.07, 4.34 A) &rst ixpk= 1172, nxpk= 20, iat=2231, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=2221,2222,2223,2225,2226,2227, &end # # 144 LEU HN 140 VAL MGY 5.00 (# 1173:20 Unique 4.07, 6.28 A) &rst ixpk= 1173, nxpk= 20, iat=2285, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=2221,2222,2223,2225,2226,2227, &end # # 58 TYR HD 140 VAL MGY 5.00 (# 1174:20 Unique 1.98, 6.59 A) &rst ixpk= 1174, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 949, 958, igr2=2221,2222,2223,2225,2226,2227, &end # # 54 PHE HE 140 VAL MGY 5.00 (# 1175:20 Unique 1.97, 4.73 A) &rst ixpk= 1175, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 873, 877, igr2=2221,2222,2223,2225,2226,2227, &end # # 117 PHE HN 116 VAL MGY 4.00 (# 1179:20 Unique 2.18, 4.09 A) &rst ixpk= 1179, nxpk= 20, iat=1848, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2=1838,1839,1840,1842,1843,1844, &end # # 0 AMB 20-2:1180 116 VAL MGY 4.00 (# 1180:20 Single Ambig) &rst ixpk= 1180, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1834,1813, igr2=1838,1839,1840,1842,1843,1844, &end # # 144 LEU HN 116 VAL MGY 5.00 (# 1181:20 Unique 5.28, 7.13 A) &rst ixpk= 1181, nxpk= 20, iat=2285, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1838,1839,1840,1842,1843,1844, &end # # 118 ASP HN 116 VAL MGY 5.00 (# 1182:20 Unique 4.19, 6.62 A) &rst ixpk= 1182, nxpk= 20, iat=1868, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1838,1839,1840,1842,1843,1844, &end # # 22 THR HN 21 VAL MGY 5.00 (# 1187:20 Unique 1.94, 3.92 A) &rst ixpk= 1187, nxpk= 20, iat= 345, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 335, 336, 337, 339, 340, 341, &end # # 10 LEU HN 11 THR MG2 5.00 (# 1189:20 Unique 3.23, 5.23 A) &rst ixpk= 1189, nxpk= 20, iat= 163, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 188, 189, 190, &end # # 95 PHE HN 65 VAL MGY 6.00 (# 1191:20 Unique 3.24, 6.03 A) &rst ixpk= 1191, nxpk= 20, iat=1512, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr2=1063,1064,1065,1067,1068,1069, &end # # 66 ALA HN 65 VAL MGY 4.00 (# 1192:20 Unique 2.15, 4.57 A) &rst ixpk= 1192, nxpk= 20, iat=1073, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2=1063,1064,1065,1067,1068,1069, &end # # 34 ILE HA 65 VAL MGY 6.00 (# 1194:20 Unique 1.89, 3.72 A) &rst ixpk= 1194, nxpk= 20, iat= 546, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr2=1063,1064,1065,1067,1068,1069, &end # # 11 THR HN 11 THR MG2 5.00 (# 1195:20 Unique 1.92, 3.01 A) &rst ixpk= 1195, nxpk= 20, iat= 182, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 188, 189, 190, &end # # 11 THR HA 11 THR MG2 4.00 (# 1196:20 Unique 3.57, 3.94 A) &rst ixpk= 1196, nxpk= 20, iat= 184, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2= 188, 189, 190, &end # # 46 GLU HN 47 ALA MB 5.00 (# 1198:20 Unique 4.14, 5.22 A) &rst ixpk= 1198, nxpk= 20, iat= 745, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 764, 765, 766, &end # # 85 ALA HN 39 ILE QG2 6.00 (# 1199:20 Unique 4.51, 5.75 A) &rst ixpk= 1199, nxpk= 20, iat=1365, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2= 641, 642, 643, &end # # 52 ASN HN 51 VAL MGX 5.00 (# 1200:20 Unique 2.04, 4.23 A) &rst ixpk= 1200, nxpk= 20, iat= 834, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 824, 825, 826, 828, 829, 830, &end # # 92 GLN HE2+ 51 VAL MGX 5.00 (# 1201:20 Unique 1.93, 3.80 A) &rst ixpk= 1201, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1474,1475, igr2= 824, 825, 826, 828, 829, 830, &end # # 47 ALA HN 47 ALA MB 3.00 (# 1202:20 Unique 2.03, 2.85 A) &rst ixpk= 1202, nxpk= 20, iat= 760, -1, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr2= 764, 765, 766, &end # # 51 VAL HN 51 VAL MGX 4.00 (# 1203:20 Unique 2.76, 3.96 A) &rst ixpk= 1203, nxpk= 20, iat= 818, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2= 824, 825, 826, 828, 829, 830, &end # # 37 TRP HD1 51 VAL MGX 5.00 (# 1204:20 Unique 3.76, 6.24 A) &rst ixpk= 1204, nxpk= 20, iat= 608, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 824, 825, 826, 828, 829, 830, &end # # 92 GLN HE2- 51 VAL MGX 5.00 (# 1205:20 Unique 1.93, 3.80 A) &rst ixpk= 1205, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1474,1475, igr2= 824, 825, 826, 828, 829, 830, &end # # 37 TRP HZ3 51 VAL MGX 6.00 (# 1206:20 Unique 5.98, 7.73 A) &rst ixpk= 1206, nxpk= 20, iat= 617, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr2= 824, 825, 826, 828, 829, 830, &end # # 35 HIS HD2 51 VAL MGX 5.00 (# 1207:20 Unique 3.27, 5.27 A) &rst ixpk= 1207, nxpk= 20, iat= 576, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 824, 825, 826, 828, 829, 830, &end # # 0 AMB 20-2:1209 0 AMB 20-1:1209 5.00 (# 1209:20 Double Ambig) &rst ixpk= 1209, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 196, 834,1665, igr2=1604,1605,1606, 764, 765, 766, &end # # 85 ALA HN 39 ILE QG2 5.00 (# 1210:20 Unique 4.51, 5.75 A) &rst ixpk= 1210, nxpk= 20, iat=1365, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 641, 642, 643, &end # # 84 THR HN 39 ILE QG2 6.00 (# 1211:20 Unique 5.09, 6.23 A) &rst ixpk= 1211, nxpk= 20, iat=1351, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2= 641, 642, 643, &end # # 37 TRP HZ3 39 ILE QG2 4.00 (# 1212:20 Unique 2.51, 3.85 A) &rst ixpk= 1212, nxpk= 20, iat= 617, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2= 641, 642, 643, &end # # 88 HIS HD2 39 ILE QG2 5.00 (# 1213:20 Unique 3.84, 5.02 A) &rst ixpk= 1213, nxpk= 20, iat=1413, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 641, 642, 643, &end # # 102 LEU HN 101 ALA MB 4.00 (# 1214:20 Unique 1.99, 3.51 A) &rst ixpk= 1214, nxpk= 20, iat=1610, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2=1604,1605,1606, &end # # 0 AMB 20-2:1215 101 ALA MB 5.00 (# 1215:20 Single Ambig) &rst ixpk= 1215, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 148,1583, igr2=1604,1605,1606, &end # # 101 ALA HN 101 ALA MB 3.00 (# 1216:20 Unique 1.99, 2.80 A) &rst ixpk= 1216, nxpk= 20, iat=1600, -1, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr2=1604,1605,1606, &end # # 39 ILE HN 39 ILE QG2 4.00 (# 1217:20 Unique 1.92, 2.98 A) &rst ixpk= 1217, nxpk= 20, iat= 635, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2= 641, 642, 643, &end # # 40 SER HN 39 ILE QG2 5.00 (# 1218:20 Unique 4.40, 5.05 A) &rst ixpk= 1218, nxpk= 20, iat= 654, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 641, 642, 643, &end # # 95 PHE HN 67 VAL MGX 5.00 (# 1220:20 Unique 3.21, 5.09 A) &rst ixpk= 1220, nxpk= 20, iat=1512, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1089,1090,1091,1093,1094,1095, &end # # 0 AMB 20-2:1221 67 VAL MGX 5.00 (# 1221:20 Single Ambig) &rst ixpk= 1221, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1099, 563, igr2=1089,1090,1091,1093,1094,1095, &end # # 67 VAL HN 67 VAL MGX 5.00 (# 1222:20 Unique 1.94, 4.05 A) &rst ixpk= 1222, nxpk= 20, iat=1083, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1089,1090,1091,1093,1094,1095, &end # # 95 PHE HE 67 VAL MGX 5.00 (# 1223:20 Unique 2.00, 6.28 A) &rst ixpk= 1223, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1522,1526, igr2=1089,1090,1091,1093,1094,1095, &end # # 36 PHE HA 67 VAL MGX 5.00 (# 1224:20 Unique 2.00, 4.48 A) &rst ixpk= 1224, nxpk= 20, iat= 582, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1089,1090,1091,1093,1094,1095, &end # # 0 AMB 20-2:1230 145 ALA MB 3.00 (# 1230:20 Single Ambig) &rst ixpk= 1230, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=2304,2314, igr2=2308,2309,2310, &end # # 17 LEU HN 94 ILE QG2 6.00 (# 1231:20 Unique 3.76, 5.04 A) &rst ixpk= 1231, nxpk= 20, iat= 274, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2=1499,1500,1501, &end # # 94 ILE HN 94 ILE QG2 6.00 (# 1232:20 Unique 4.09, 4.57 A) &rst ixpk= 1232, nxpk= 20, iat=1493, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2=1499,1500,1501, &end # # 95 PHE HN 94 ILE QG2 5.00 (# 1233:20 Unique 2.57, 3.74 A) &rst ixpk= 1233, nxpk= 20, iat=1512, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2=1499,1500,1501, &end # # 68 HIS HN 94 ILE QG2 5.00 (# 1234:20 Unique 3.05, 4.07 A) &rst ixpk= 1234, nxpk= 20, iat=1099, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2=1499,1500,1501, &end # # 94 ILE HA 94 ILE QG2 4.00 (# 1235:20 Unique 2.22, 3.08 A) &rst ixpk= 1235, nxpk= 20, iat=1495, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2=1499,1500,1501, &end # # 144 LEU HN 145 ALA MB 5.00 (# 1236:20 Unique 4.26, 5.23 A) &rst ixpk= 1236, nxpk= 20, iat=2285, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2=2308,2309,2310, &end # # 37 TRP HZ2 94 ILE QG2 4.00 (# 1240:20 Unique 1.91, 3.52 A) &rst ixpk= 1240, nxpk= 20, iat= 613, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2=1499,1500,1501, &end # # 106 PHE HN 105 ALA MB 4.00 (# 1241:20 Unique 2.24, 3.41 A) &rst ixpk= 1241, nxpk= 20, iat=1665, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2=1659,1660,1661, &end # # 105 ALA HN 105 ALA MB 3.00 (# 1242:20 Unique 2.12, 2.95 A) &rst ixpk= 1242, nxpk= 20, iat=1655, -1, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr2=1659,1660,1661, &end # # 106 PHE HD 105 ALA MB 5.00 (# 1243:20 Unique 2.13, 6.02 A) &rst ixpk= 1243, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1673,1681, igr2=1659,1660,1661, &end # # 111 VAL HN 111 VAL MGY 4.00 (# 1245:20 Unique 2.38, 4.21 A) &rst ixpk= 1245, nxpk= 20, iat=1750, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2=1756,1757,1758,1760,1761,1762, &end # # 37 TRP HA 111 VAL MGY 6.00 (# 1246:20 Unique 1.97, 3.91 A) &rst ixpk= 1246, nxpk= 20, iat= 602, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr2=1756,1757,1758,1760,1761,1762, &end # # 85 ALA HN 85 ALA MB 4.00 (# 1247:20 Unique 2.04, 2.84 A) &rst ixpk= 1247, nxpk= 20, iat=1365, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2=1369,1370,1371, &end # # 111 VAL HN 69 MET ME 6.00 (# 1248:20 Unique 2.01, 5.98 A) &rst ixpk= 1248, nxpk= 20, iat=1750, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2=1127,1128,1129, &end # # 88 HIS HD2 85 ALA MB 4.00 (# 1249:20 Unique 3.36, 4.81 A) &rst ixpk= 1249, nxpk= 20, iat=1413, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2=1369,1370,1371, &end # # 90 ILE HN 85 ALA MB 5.00 (# 1250:20 Unique 3.66, 5.66 A) &rst ixpk= 1250, nxpk= 20, iat=1429, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2=1369,1370,1371, &end # # 84 THR HN 85 ALA MB 5.00 (# 1251:20 Unique 4.66, 5.56 A) &rst ixpk= 1251, nxpk= 20, iat=1351, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2=1369,1370,1371, &end # # 86 ALA HN 85 ALA MB 3.00 (# 1252:20 Unique 2.32, 3.56 A) &rst ixpk= 1252, nxpk= 20, iat=1375, -1, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr2=1369,1370,1371, &end # # 18 ASN HD2- 85 ALA MB 6.00 (# 1253:20 Unique 3.82, 5.92 A) &rst ixpk= 1253, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 302, 303, igr2=1369,1370,1371, &end # # 108 ASN HD2- 69 MET ME 5.00 (# 1254:20 Unique 1.90, 3.30 A) &rst ixpk= 1254, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1709,1710, igr2=1127,1128,1129, &end # # 83 GLU HN 86 ALA MB 5.00 (# 1256:20 Unique 4.51, 5.25 A) &rst ixpk= 1256, nxpk= 20, iat=1336, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2=1379,1380,1381, &end # # 0 AMB 20-2:1257 133 MET ME 6.00 (# 1257:20 Single Ambig) &rst ixpk= 1257, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 818,2169, igr2=2090,2091,2092, &end # # 0 AMB 20-2:1258 133 MET ME 5.00 (# 1258:20 Single Ambig) &rst ixpk= 1258, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1=2135, 813, 814, igr2=2090,2091,2092, &end # # 54 PHE HE 133 MET ME 5.00 (# 1259:20 Unique 2.37, 4.91 A) &rst ixpk= 1259, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 873, 877, igr2=2090,2091,2092, &end # # 58 TYR HE 133 MET ME 6.00 (# 1261:20 Unique 5.04, 7.97 A) &rst ixpk= 1261, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 951, 956, igr2=2090,2091,2092, &end # # 69 MET HN 69 MET ME 6.00 (# 1262:20 Unique 5.86, 6.60 A) &rst ixpk= 1262, nxpk= 20, iat=1116, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2=1127,1128,1129, &end # # 88 HIS HN 86 ALA MB 5.00 (# 1265:20 Unique 4.83, 5.52 A) &rst ixpk= 1265, nxpk= 20, iat=1400, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2=1379,1380,1381, &end # # 85 ALA HN 86 ALA MB 5.00 (# 1266:20 Unique 4.31, 5.13 A) &rst ixpk= 1266, nxpk= 20, iat=1365, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2=1379,1380,1381, &end # # 86 ALA HN 86 ALA MB 3.00 (# 1267:20 Unique 2.21, 2.82 A) &rst ixpk= 1267, nxpk= 20, iat=1375, -1, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr2=1379,1380,1381, &end # # 0 AMB 20-2:1272 1 MET ME 4.00 (# 1272:20 Single Ambig) &rst ixpk= 1272, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1673,1681,1675,1679, igr2= 15, 16, 17, &end # # 2 LYS HN 1 MET ME 6.00 (# 1275:20 Unique 3.69, 5.95 A) &rst ixpk= 1275, nxpk= 20, iat= 21, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2= 15, 16, 17, &end # # 5 GLN HE2- 1 MET ME 4.00 (# 1276:20 Unique 1.91, 3.31 A) &rst ixpk= 1276, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 98, 99, igr2= 15, 16, 17, &end # # 5 GLN HE2+ 1 MET ME 3.00 (# 1277:20 Unique 1.91, 3.31 A) &rst ixpk= 1277, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 98, 99, igr2= 15, 16, 17, &end # # 34 ILE HN 34 ILE QG2 6.00 (# 1280:20 Unique 4.33, 4.62 A) &rst ixpk= 1280, nxpk= 20, iat= 544, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2= 550, 551, 552, &end # # 34 ILE HA 34 ILE QG2 4.00 (# 1283:20 Unique 2.24, 3.06 A) &rst ixpk= 1283, nxpk= 20, iat= 546, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2= 550, 551, 552, &end # # 0 AMB 20-2:1284 0 AMB 20-1:1284 4.00 (# 1284:20 Double Ambig) &rst ixpk= 1284, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 563,1365, igr2= 550, 551, 552,1301,1302,1303, &end # # 0 AMB 20-2:1285 0 AMB 20-1:1285 5.00 (# 1285:20 Double Ambig) &rst ixpk= 1285, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1413, 608, igr2=1301,1302,1303, 550, 551, 552, &end # # 82 LYS HN 81 ILE QG2 5.00 (# 1286:20 Unique 2.97, 4.12 A) &rst ixpk= 1286, nxpk= 20, iat=1314, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2=1301,1302,1303, &end # # 0 AMB 20-2:1287 0 AMB 20-1:1287 5.00 (# 1287:20 Double Ambig) &rst ixpk= 1287, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1295,1417, igr2=1301,1302,1303,1435,1436,1437, &end # # 36 PHE HD 34 ILE QG2 5.00 (# 1288:20 Unique 2.86, 5.52 A) &rst ixpk= 1288, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 588, 596, igr2= 550, 551, 552, &end # # 120 THR HN 27 ILE QG2 5.00 (# 1289:20 Unique 3.73, 4.63 A) &rst ixpk= 1289, nxpk= 20, iat=1902, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 440, 441, 442, &end # # 91 THR HN 90 ILE QG2 4.00 (# 1291:20 Unique 3.05, 4.38 A) &rst ixpk= 1291, nxpk= 20, iat=1448, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2=1435,1436,1437, &end # # 27 ILE HN 27 ILE QG2 4.00 (# 1292:20 Unique 3.74, 4.29 A) &rst ixpk= 1292, nxpk= 20, iat= 434, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2= 440, 441, 442, &end # # 28 GLY HN 27 ILE QG2 4.00 (# 1293:20 Unique 2.33, 3.73 A) &rst ixpk= 1293, nxpk= 20, iat= 453, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2= 440, 441, 442, &end # # 121 GLY HN 27 ILE QG2 5.00 (# 1294:20 Unique 2.07, 3.11 A) &rst ixpk= 1294, nxpk= 20, iat=1916, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 440, 441, 442, &end # # 26 LEU HN 27 ILE QG2 5.00 (# 1295:20 Unique 5.60, 6.46 A) &rst ixpk= 1295, nxpk= 20, iat= 415, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 440, 441, 442, &end # # 92 GLN HN 90 ILE QG2 5.00 (# 1296:20 Unique 3.31, 4.46 A) &rst ixpk= 1296, nxpk= 20, iat=1462, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2=1435,1436,1437, &end # # 90 ILE HN 90 ILE QG2 6.00 (# 1297:20 Unique 3.11, 4.18 A) &rst ixpk= 1297, nxpk= 20, iat=1429, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2=1435,1436,1437, &end # # 18 ASN HD2+ 90 ILE QG2 5.00 (# 1299:20 Unique 2.36, 5.20 A) &rst ixpk= 1299, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 302, 303, igr2=1435,1436,1437, &end # # 92 GLN HE2+ 90 ILE QG2 5.00 (# 1302:20 Unique 2.33, 4.47 A) &rst ixpk= 1302, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1474,1475, igr2=1435,1436,1437, &end # # 0 AMB 20-2:1303 135 MET ME 5.00 (# 1303:20 Single Ambig) &rst ixpk= 1303, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=2118,2020, igr2=2129,2130,2131, &end # # 94 ILE HA 94 ILE QD1 6.00 (# 1305:20 Unique 1.97, 3.83 A) &rst ixpk= 1305, nxpk= 20, iat=1495, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2=1506,1507,1508, &end # # 18 ASN HD2+ 94 ILE QD1 5.00 (# 1306:20 Unique 2.53, 5.30 A) &rst ixpk= 1306, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 302, 303, igr2=1506,1507,1508, &end # # 18 ASN HD2- 94 ILE QD1 5.00 (# 1307:20 Unique 2.53, 5.30 A) &rst ixpk= 1307, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 302, 303, igr2=1506,1507,1508, &end # # 91 THR HN 94 ILE QD1 5.00 (# 1308:20 Unique 4.77, 6.19 A) &rst ixpk= 1308, nxpk= 20, iat=1448, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2=1506,1507,1508, &end # # 0 AMB 20-2:1310 48 MET ME 4.00 (# 1310:20 Single Ambig) &rst ixpk= 1310, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 770, 613, igr2= 781, 782, 783, &end # # 7 MET HN 7 MET ME 4.00 (# 1313:20 Unique 2.09, 3.50 A) &rst ixpk= 1313, nxpk= 20, iat= 117, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2= 128, 129, 130, &end # # 117 PHE HE 7 MET ME 4.00 (# 1314:20 Unique 2.96, 4.94 A) &rst ixpk= 1314, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1858,1862, igr2= 128, 129, 130, &end # # 117 PHE HZ 7 MET ME 6.00 (# 1315:20 Unique 3.56, 5.41 A) &rst ixpk= 1315, nxpk= 20, iat=1860, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2= 128, 129, 130, &end # # 32 THR HG1 7 MET ME 5.00 (# 1316:20 Unique 3.24, 4.51 A) &rst ixpk= 1316, nxpk= 20, iat= 521, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 128, 129, 130, &end # # 32 THR HA 7 MET ME 6.00 (# 1317:20 Unique 4.95, 6.10 A) &rst ixpk= 1317, nxpk= 20, iat= 513, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2= 128, 129, 130, &end # # 81 ILE HN 39 ILE QD1 5.00 (# 1318:20 Unique 3.09, 4.63 A) &rst ixpk= 1318, nxpk= 20, iat=1295, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 648, 649, 650, &end # # 80 LYS HN 39 ILE QD1 6.00 (# 1319:20 Unique 4.84, 5.79 A) &rst ixpk= 1319, nxpk= 20, iat=1273, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2= 648, 649, 650, &end # # 39 ILE HN 39 ILE QD1 5.00 (# 1320:20 Unique 4.29, 4.63 A) &rst ixpk= 1320, nxpk= 20, iat= 635, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 648, 649, 650, &end # # 88 HIS HD2 48 MET ME 5.00 (# 1321:20 Unique 2.26, 4.09 A) &rst ixpk= 1321, nxpk= 20, iat=1413, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 781, 782, 783, &end # # 81 ILE HN 81 ILE QD1 4.00 (# 1324:20 Unique 1.99, 3.59 A) &rst ixpk= 1324, nxpk= 20, iat=1295, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2=1308,1309,1310, &end # # 0 AMB 20-2:1325 27 ILE QD1 5.00 (# 1325:20 Single Ambig) &rst ixpk= 1325, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1916, 117, igr2= 447, 448, 449, &end # # 27 ILE HN 27 ILE QD1 4.00 (# 1326:20 Unique 4.16, 4.38 A) &rst ixpk= 1326, nxpk= 20, iat= 434, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2= 447, 448, 449, &end # # 90 ILE HN 90 ILE QD1 5.00 (# 1327:20 Unique 1.85, 3.86 A) &rst ixpk= 1327, nxpk= 20, iat=1429, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2=1442,1443,1444, &end # # 35 HIS HN 34 ILE QD1 6.00 (# 1328:20 Unique 5.79, 6.46 A) &rst ixpk= 1328, nxpk= 20, iat= 563, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2= 557, 558, 559, &end # # 115 TYR HD 34 ILE QD1 6.00 (# 1329:20 Unique 3.19, 6.49 A) &rst ixpk= 1329, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1819,1828, igr2= 557, 558, 559, &end # # 117 PHE HE 34 ILE QD1 4.00 (# 1330:20 Unique 1.98, 3.92 A) &rst ixpk= 1330, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1858,1862, igr2= 557, 558, 559, &end # # 117 PHE HD 34 ILE QD1 4.00 (# 1331:20 Unique 1.95, 4.23 A) &rst ixpk= 1331, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1856,1864, igr2= 557, 558, 559, &end # # 0 AMB 20-2:1334 34 ILE QD1 5.00 (# 1334:20 Single Ambig) &rst ixpk= 1334, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 527, 546, igr2= 557, 558, 559, &end # # 117 PHE HB- 32 THR HB 5.00 (# 1341:20 Unique 2.11, 2.87 A) &rst ixpk= 1341, nxpk= 20, iat= -1, 515, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1852,1853, &end # # 7 MET ME 32 THR HB 4.00 (# 1342:20 Unique 1.98, 3.32 A) &rst ixpk= 1342, nxpk= 20, iat= -1, 515, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 128, 129, 130, &end # # 32 THR MG2 32 THR HB 4.00 (# 1343:20 Unique 2.29, 2.69 A) &rst ixpk= 1343, nxpk= 20, iat= -1, 515, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 517, 518, 519, &end # # 117 PHE HB+ 32 THR HB 5.00 (# 1344:20 Unique 2.11, 2.87 A) &rst ixpk= 1344, nxpk= 20, iat= -1, 515, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1852,1853, &end # # 0 AMB 20-2:1348 11 THR HB 3.00 (# 1348:20 Single Ambig) &rst ixpk= 1348, nxpk= 20, iat= -1, 186, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 188, 189, 190, 351, 352, 353, &end # # 9 GLU HG- 11 THR HB 6.00 (# 1349:20 Unique 5.33, 6.36 A) &rst ixpk= 1349, nxpk= 20, iat= -1, 186, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 155, 156, &end # # 9 GLU HB- 11 THR HB 5.00 (# 1350:20 Unique 4.08, 5.63 A) &rst ixpk= 1350, nxpk= 20, iat= -1, 186, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 152, 153, &end # # 147 THR MG2 147 THR HB 3.00 (# 1353:20 Unique 2.28, 2.69 A) &rst ixpk= 1353, nxpk= 20, iat= -1,2333, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1=2335,2336,2337, &end # # 144 LEU HA 147 THR HB 4.00 (# 1357:20 Unique 3.15, 3.71 A) &rst ixpk= 1357, nxpk= 20, iat=2287,2333, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 120 THR HA 120 THR HB 3.00 (# 1362:20 Unique 2.40, 2.50 A) &rst ixpk= 1362, nxpk= 20, iat=1904,1906, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 120 THR MG2 120 THR HB 3.00 (# 1363:20 Unique 2.28, 2.69 A) &rst ixpk= 1363, nxpk= 20, iat= -1,1906, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1=1908,1909,1910, &end # # 91 THR HA 91 THR HB 3.00 (# 1365:20 Unique 2.37, 2.43 A) &rst ixpk= 1365, nxpk= 20, iat=1450,1452, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 91 THR MG2 91 THR HB 3.00 (# 1366:20 Unique 2.29, 2.69 A) &rst ixpk= 1366, nxpk= 20, iat= -1,1452, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1=1454,1455,1456, &end # # 84 THR HA 84 THR HB 4.00 (# 1368:20 Unique 2.95, 3.01 A) &rst ixpk= 1368, nxpk= 20, iat=1353,1355, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 81 ILE HA 84 THR HB 6.00 (# 1371:20 Unique 2.00, 2.17 A) &rst ixpk= 1371, nxpk= 20, iat=1297,1355, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 84 THR MG2 84 THR HB 4.00 (# 1372:20 Unique 2.32, 2.69 A) &rst ixpk= 1372, nxpk= 20, iat= -1,1355, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1357,1358,1359, &end # # 39 ILE QG2 84 THR HB 4.00 (# 1373:20 Unique 2.89, 4.17 A) &rst ixpk= 1373, nxpk= 20, iat= -1,1355, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 641, 642, 643, &end # # 103 THR HB 103 THR HA 5.00 (# 1374:20 Unique 2.38, 2.87 A) &rst ixpk= 1374, nxpk= 20, iat=1633,1631, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 103 THR MG2 103 THR HA 5.00 (# 1375:20 Unique 2.13, 3.17 A) &rst ixpk= 1375, nxpk= 20, iat= -1,1631, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1635,1636,1637, &end # # 0 AMB 20-2:1376 103 THR HB 5.00 (# 1376:20 Single Ambig) &rst ixpk= 1376, nxpk= 20, iat= -1,1633, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1687,1631, &end # # 103 THR MG2 103 THR HB 4.00 (# 1377:20 Unique 2.28, 2.69 A) &rst ixpk= 1377, nxpk= 20, iat= -1,1633, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1635,1636,1637, &end # # 84 THR MG2 84 THR HA 3.00 (# 1380:20 Unique 2.51, 3.40 A) &rst ixpk= 1380, nxpk= 20, iat= -1,1353, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1=1357,1358,1359, &end # # 143 VAL HB 140 VAL HA 4.00 (# 1381:20 Unique 2.65, 2.95 A) &rst ixpk= 1381, nxpk= 20, iat=2273,2217, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 140 VAL HB 140 VAL HA 4.00 (# 1382:20 Unique 2.52, 2.89 A) &rst ixpk= 1382, nxpk= 20, iat=2219,2217, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 20-2:1383 140 VAL HA 3.00 (# 1383:20 Single Ambig) &rst ixpk= 1383, nxpk= 20, iat= -1,2217, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1= 534, 535, 536, 538, 539, 540,2275,2276,2277,2279, 2280,2281,2275,2276,2277,2279,2280,2281, &end # # 140 VAL MGX 140 VAL HA 3.00 (# 1384:20 Unique 2.02, 3.21 A) &rst ixpk= 1384, nxpk= 20, iat= -1,2217, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=2221,2222,2223,2225,2226,2227, &end # # 140 VAL MGY 140 VAL HA 3.00 (# 1386:20 Unique 2.02, 3.21 A) &rst ixpk= 1386, nxpk= 20, iat= -1,2217, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=2221,2222,2223,2225,2226,2227, &end # # 0 AMB 20-2:1387 140 VAL HA 5.00 (# 1387:20 Single Ambig) &rst ixpk= 1387, nxpk= 20, iat= -1,2217, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1015,2292, &end # # 87 GLU HB- 84 THR HA 3.00 (# 1388:20 Unique 1.97, 3.71 A) &rst ixpk= 1388, nxpk= 20, iat= -1,1353, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1389,1390, &end # # 87 GLU HB+ 84 THR HA 4.00 (# 1389:20 Unique 1.97, 3.71 A) &rst ixpk= 1389, nxpk= 20, iat= -1,1353, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1389,1390, &end # # 38 SER HA 38 SER HB+ 5.00 (# 1390:20 Unique 2.33, 2.73 A) &rst ixpk= 1390, nxpk= 20, iat= 626, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 628, 629, &end # # 49 PRO HD- 49 PRO HA 5.00 (# 1392:20 Unique 3.79, 3.88 A) &rst ixpk= 1392, nxpk= 20, iat= -1, 797, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 788, 789, &end # # 0 AMB 20-2:1393 0 AMB 20-1:1393 6.00 (# 1393:20 Double Ambig) &rst ixpk= 1393, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1= 656,1143, igr2= 628, 629, 628, 629, &end # # 0 AMB 20-2:1395 0 AMB 20-1:1395 4.00 (# 1395:20 Double Ambig) &rst ixpk= 1395, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.35, r4= 6.85, igr1=1213,1214,1157,1158, igr2= 628, 629, 628, 629, &end # # 51 VAL HB 51 VAL HA 4.00 (# 1396:20 Unique 2.69, 2.81 A) &rst ixpk= 1396, nxpk= 20, iat= 822, 820, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 133 MET ME 51 VAL HA 5.00 (# 1397:20 Unique 2.07, 3.46 A) &rst ixpk= 1397, nxpk= 20, iat= -1, 820, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=2090,2091,2092, &end # # 51 VAL MGY 51 VAL HA 3.00 (# 1398:20 Unique 2.00, 3.26 A) &rst ixpk= 1398, nxpk= 20, iat= -1, 820, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 824, 825, 826, 828, 829, 830, &end # # 51 VAL MGX 51 VAL HA 4.00 (# 1399:20 Unique 2.00, 3.26 A) &rst ixpk= 1399, nxpk= 20, iat= -1, 820, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 824, 825, 826, 828, 829, 830, &end # # 52 ASN HB+ 49 PRO HA 4.00 (# 1400:20 Unique 2.50, 3.77 A) &rst ixpk= 1400, nxpk= 20, iat= -1, 797, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 838, 839, &end # # 49 PRO HB- 49 PRO HA 3.00 (# 1401:20 Unique 2.30, 2.52 A) &rst ixpk= 1401, nxpk= 20, iat= -1, 797, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 794, 795, &end # # 49 PRO HB+ 49 PRO HA 4.00 (# 1402:20 Unique 2.30, 2.52 A) &rst ixpk= 1402, nxpk= 20, iat= -1, 797, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 794, 795, &end # # 38 SER HA 38 SER HB- 5.00 (# 1403:20 Unique 2.33, 2.73 A) &rst ixpk= 1403, nxpk= 20, iat= 626, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 628, 629, &end # # 0 AMB 20-2:1404 38 SER HB- 5.00 (# 1404:20 Single Ambig) &rst ixpk= 1404, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 656,1143, igr2= 628, 629, &end # # 41 CYS HB+ 38 SER HB- 5.00 (# 1406:20 Unique 2.14, 4.04 A) &rst ixpk= 1406, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 669, 670, igr2= 628, 629, &end # # 111 VAL MGY 38 SER HB- 5.00 (# 1407:20 Unique 1.93, 4.29 A) &rst ixpk= 1407, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1756,1757,1758,1760,1761,1762, igr2= 628, 629, &end # # 84 THR HB 81 ILE HA 5.00 (# 1408:20 Unique 2.00, 2.17 A) &rst ixpk= 1408, nxpk= 20, iat=1355,1297, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 81 ILE HG1- 81 ILE HA 5.00 (# 1409:20 Unique 2.14, 2.75 A) &rst ixpk= 1409, nxpk= 20, iat= -1,1297, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1305,1306, &end # # 72 SER HA 72 SER HB- 4.00 (# 1411:20 Unique 2.46, 2.86 A) &rst ixpk= 1411, nxpk= 20, iat=1173, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1175,1176, &end # # 72 SER HA 72 SER HB+ 4.00 (# 1413:20 Unique 2.46, 2.86 A) &rst ixpk= 1413, nxpk= 20, iat=1173, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1175,1176, &end # # 0 AMB 20-2:1415 143 VAL HA 6.00 (# 1415:20 Single Ambig) &rst ixpk= 1415, nxpk= 20, iat= -1,2271, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1=2316,2233, &end # # 146 GLU HG- 143 VAL HA 4.00 (# 1416:20 Unique 1.94, 2.81 A) &rst ixpk= 1416, nxpk= 20, iat= -1,2271, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=2321,2322, &end # # 0 AMB 20-2:1418 143 VAL HA 3.00 (# 1418:20 Single Ambig) &rst ixpk= 1418, nxpk= 20, iat= -1,2271, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1=2318,2319,2273, &end # # 0 AMB 20-2:1419 143 VAL HA 5.00 (# 1419:20 Single Ambig) &rst ixpk= 1419, nxpk= 20, iat= -1,2271, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=2249,2250, 501, 502, &end # # 145 ALA MB 143 VAL HA 6.00 (# 1420:20 Unique 5.16, 6.31 A) &rst ixpk= 1420, nxpk= 20, iat= -1,2271, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1=2308,2309,2310, &end # # 0 AMB 20-2:1421 143 VAL HA 3.00 (# 1421:20 Single Ambig) &rst ixpk= 1421, nxpk= 20, iat= -1,2271, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1=2275,2276,2277,2279,2280,2281,2275,2276,2277,2279, 2280,2281, &end # # 81 ILE QD1 81 ILE HA 5.00 (# 1422:20 Unique 2.33, 4.30 A) &rst ixpk= 1422, nxpk= 20, iat= -1,1297, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1308,1309,1310, &end # # 80 LYS HA 81 ILE HA 5.00 (# 1423:20 Unique 4.75, 4.87 A) &rst ixpk= 1423, nxpk= 20, iat=1275,1297, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:1424 81 ILE HA 4.00 (# 1424:20 Single Ambig) &rst ixpk= 1424, nxpk= 20, iat= -1,1297, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1357,1358,1359,1299, &end # # 81 ILE HG1+ 81 ILE HA 5.00 (# 1425:20 Unique 2.14, 2.75 A) &rst ixpk= 1425, nxpk= 20, iat= -1,1297, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1305,1306, &end # # 39 ILE QG2 81 ILE HA 4.00 (# 1426:20 Unique 2.45, 3.71 A) &rst ixpk= 1426, nxpk= 20, iat= -1,1297, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 641, 642, 643, &end # # 0 AMB 20-2:1427 81 ILE HA 5.00 (# 1427:20 Single Ambig) &rst ixpk= 1427, nxpk= 20, iat= -1,1297, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 648, 649, 650, 283, 284, 285, 287, 288, 289, &end # # 81 ILE QG2 81 ILE HA 4.00 (# 1428:20 Unique 2.38, 3.25 A) &rst ixpk= 1428, nxpk= 20, iat= -1,1297, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1301,1302,1303, &end # # 0 AMB 20-2:1429 0 AMB 20-1:1429 5.00 (# 1429:20 Double Ambig) &rst ixpk= 1429, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 626, 714, igr2= 637,1175,1176, &end # # 39 ILE QD1 39 ILE HA 5.00 (# 1430:20 Unique 4.32, 4.99 A) &rst ixpk= 1430, nxpk= 20, iat= -1, 637, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 648, 649, 650, &end # # 39 ILE HB 39 ILE HA 4.00 (# 1431:20 Unique 2.30, 2.39 A) &rst ixpk= 1431, nxpk= 20, iat= 639, 637, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 84 THR MG2 39 ILE HA 4.00 (# 1432:20 Unique 3.57, 4.52 A) &rst ixpk= 1432, nxpk= 20, iat= -1, 637, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1357,1358,1359, &end # # 39 ILE QG2 39 ILE HA 3.00 (# 1433:20 Unique 2.20, 3.13 A) &rst ixpk= 1433, nxpk= 20, iat= -1, 637, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1= 641, 642, 643, &end # # 78 PRO HD+ 78 PRO HA 5.00 (# 1435:20 Unique 3.79, 3.88 A) &rst ixpk= 1435, nxpk= 20, iat= -1,1262, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1253,1254, &end # # 0 AMB 20-2:1436 78 PRO HA 4.00 (# 1436:20 Single Ambig) &rst ixpk= 1436, nxpk= 20, iat= -1,1262, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1253,1254,1268,1269, &end # # 78 PRO HB- 78 PRO HA 3.00 (# 1437:20 Unique 2.30, 2.52 A) &rst ixpk= 1437, nxpk= 20, iat= -1,1262, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1259,1260, &end # # 78 PRO HB+ 78 PRO HA 3.00 (# 1438:20 Unique 2.30, 2.52 A) &rst ixpk= 1438, nxpk= 20, iat= -1,1262, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1259,1260, &end # # 0 AMB 20-2:1439 78 PRO HA 4.00 (# 1439:20 Single Ambig) &rst ixpk= 1439, nxpk= 20, iat= -1,1262, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1256,1257,1277,1278, &end # # 81 ILE HB 78 PRO HA 4.00 (# 1440:20 Unique 2.13, 2.65 A) &rst ixpk= 1440, nxpk= 20, iat=1299,1262, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 20-2:1441 78 PRO HA 5.00 (# 1441:20 Single Ambig) &rst ixpk= 1441, nxpk= 20, iat= -1,1262, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1538,1539,1540,1542,1543,1544, 283, 284, 285, 287, 288, 289, &end # # 0 AMB 20-2:1442 78 PRO HA 5.00 (# 1442:20 Single Ambig) &rst ixpk= 1442, nxpk= 20, iat= -1,1262, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1538,1539,1540,1542,1543,1544, 283, 284, 285, 287, 288, 289, &end # # 81 ILE QG2 78 PRO HA 5.00 (# 1443:20 Unique 3.95, 4.90 A) &rst ixpk= 1443, nxpk= 20, iat= -1,1262, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1301,1302,1303, &end # # 81 ILE QD1 78 PRO HA 4.00 (# 1444:20 Unique 1.99, 3.41 A) &rst ixpk= 1444, nxpk= 20, iat= -1,1262, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1308,1309,1310, &end # # 68 HIS HB- 96 VAL HA 5.00 (# 1448:20 Unique 1.99, 3.59 A) &rst ixpk= 1448, nxpk= 20, iat= -1,1534, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1103,1104, &end # # 96 VAL MGY 96 VAL HA 4.00 (# 1449:20 Unique 2.25, 3.42 A) &rst ixpk= 1449, nxpk= 20, iat= -1,1534, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1538,1539,1540,1542,1543,1544, &end # # 0 AMB 20-2:1450 96 VAL HA 5.00 (# 1450:20 Single Ambig) &rst ixpk= 1450, nxpk= 20, iat= -1,1534, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1103,1104,1536, &end # # 96 VAL MGX 96 VAL HA 4.00 (# 1452:20 Unique 2.25, 3.42 A) &rst ixpk= 1452, nxpk= 20, iat= -1,1534, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1538,1539,1540,1542,1543,1544, &end # # 0 AMB 20-2:1453 44 CYS HA 6.00 (# 1453:20 Single Ambig) &rst ixpk= 1453, nxpk= 20, iat= -1, 714, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1=1756,1757,1758,1760,1761,1762, 702, 703, 704, 706, 707, 708, &end # # 44 CYS HB+ 44 CYS HA 5.00 (# 1460:20 Unique 2.27, 2.65 A) &rst ixpk= 1460, nxpk= 20, iat= -1, 714, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 716, 717, &end # # 0 AMB 20-2:1464 44 CYS HA 4.00 (# 1464:20 Single Ambig) &rst ixpk= 1464, nxpk= 20, iat= -1, 714, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1773,1774,1770,1771,1770,1771, &end # # 112 PRO HB- 44 CYS HA 5.00 (# 1465:20 Unique 2.35, 3.49 A) &rst ixpk= 1465, nxpk= 20, iat= -1, 714, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1773,1774, &end # # 47 ALA MB 44 CYS HA 5.00 (# 1466:20 Unique 2.51, 3.61 A) &rst ixpk= 1466, nxpk= 20, iat= -1, 714, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 764, 765, 766, &end # # 38 SER HB- 40 SER HB+ 4.00 (# 1471:20 Unique 3.32, 5.06 A) &rst ixpk= 1471, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 628, 629, igr2= 658, 659, &end # # 131 SER HA 131 SER HB- 4.00 (# 1472:20 Unique 2.43, 2.79 A) &rst ixpk= 1472, nxpk= 20, iat=2063, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=2065,2066, &end # # 131 SER HA 131 SER HB+ 4.00 (# 1477:20 Unique 2.43, 2.79 A) &rst ixpk= 1477, nxpk= 20, iat=2063, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=2065,2066, &end # # 98 SER HA 98 SER HB+ 4.00 (# 1480:20 Unique 2.32, 2.69 A) &rst ixpk= 1480, nxpk= 20, iat=1562, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1564,1565, &end # # 0 AMB 20-2:1482 31 PRO HA 6.00 (# 1482:20 Single Ambig) &rst ixpk= 1482, nxpk= 20, iat= -1, 507, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 498, 499, 515, &end # # 40 SER HA 40 SER HB+ 4.00 (# 1484:20 Unique 2.38, 2.67 A) &rst ixpk= 1484, nxpk= 20, iat= 656, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 658, 659, &end # # 8 PRO HD- 8 PRO HA 6.00 (# 1486:20 Unique 3.79, 3.88 A) &rst ixpk= 1486, nxpk= 20, iat= -1, 144, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 135, 136, &end # # 8 PRO HB- 8 PRO HA 3.00 (# 1487:20 Unique 2.30, 2.52 A) &rst ixpk= 1487, nxpk= 20, iat= -1, 144, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 141, 142, &end # # 8 PRO HG- 8 PRO HA 4.00 (# 1488:20 Unique 3.88, 3.93 A) &rst ixpk= 1488, nxpk= 20, iat= -1, 144, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 138, 139, &end # # 70 PRO HB- 70 PRO HA 4.00 (# 1491:20 Unique 2.30, 2.52 A) &rst ixpk= 1491, nxpk= 20, iat= -1,1143, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1140,1141, &end # # 119 LYS HB- 31 PRO HA 5.00 (# 1492:20 Unique 3.14, 3.77 A) &rst ixpk= 1492, nxpk= 20, iat= -1, 507, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1884,1885, &end # # 118 ASP HA 31 PRO HA 4.00 (# 1493:20 Unique 3.34, 3.73 A) &rst ixpk= 1493, nxpk= 20, iat=1870, 507, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 119 LYS HA 31 PRO HA 5.00 (# 1494:20 Unique 1.89, 2.00 A) &rst ixpk= 1494, nxpk= 20, iat=1882, 507, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 75 ASP HB+ 70 PRO HA 5.00 (# 1495:20 Unique 1.95, 2.75 A) &rst ixpk= 1495, nxpk= 20, iat= -1,1143, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1213,1214, &end # # 75 ASP HB- 70 PRO HA 4.00 (# 1496:20 Unique 1.95, 2.75 A) &rst ixpk= 1496, nxpk= 20, iat= -1,1143, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1213,1214, &end # # 31 PRO HB- 31 PRO HA 4.00 (# 1497:20 Unique 2.30, 2.52 A) &rst ixpk= 1497, nxpk= 20, iat= -1, 507, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 504, 505, &end # # 0 AMB 20-2:1498 0 AMB 20-1:1498 3.00 (# 1498:20 Double Ambig) &rst ixpk= 1498, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1=1140,1141, 504, 505, igr2=1143, 507, &end # # 8 PRO HB+ 8 PRO HA 3.00 (# 1499:20 Unique 2.30, 2.52 A) &rst ixpk= 1499, nxpk= 20, iat= -1, 144, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 141, 142, &end # # 0 AMB 20-2:1501 31 PRO HA 5.00 (# 1501:20 Single Ambig) &rst ixpk= 1501, nxpk= 20, iat= -1, 507, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=2275,2276,2277,2279,2280,2281,2275,2276,2277,2279, 2280,2281, &end # # 119 LYS HB- 31 PRO HA 6.00 (# 1503:20 Unique 3.14, 3.77 A) &rst ixpk= 1503, nxpk= 20, iat= -1, 507, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1=1884,1885, &end # # 91 THR HB 91 THR HA 3.00 (# 1508:20 Unique 2.37, 2.43 A) &rst ixpk= 1508, nxpk= 20, iat=1452,1450, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 91 THR MG2 91 THR HA 3.00 (# 1509:20 Unique 2.57, 3.32 A) &rst ixpk= 1509, nxpk= 20, iat= -1,1450, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1=1454,1455,1456, &end # # 120 THR HB 120 THR HA 3.00 (# 1511:20 Unique 2.40, 2.50 A) &rst ixpk= 1511, nxpk= 20, iat=1906,1904, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 120 THR MG2 120 THR HA 4.00 (# 1512:20 Unique 2.70, 3.75 A) &rst ixpk= 1512, nxpk= 20, iat= -1,1904, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1908,1909,1910, &end # # 27 ILE QG2 120 THR HA 4.00 (# 1513:20 Unique 1.96, 3.96 A) &rst ixpk= 1513, nxpk= 20, iat= -1,1904, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 440, 441, 442, &end # # 27 ILE HB 120 THR HA 5.00 (# 1514:20 Unique 3.56, 4.01 A) &rst ixpk= 1514, nxpk= 20, iat= 438,1904, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 147 THR MG2 147 THR HA 4.00 (# 1515:20 Unique 2.52, 3.54 A) &rst ixpk= 1515, nxpk= 20, iat= -1,2331, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=2335,2336,2337, &end # # 0 AMB 20-2:1517 65 VAL HA 5.00 (# 1517:20 Single Ambig) &rst ixpk= 1517, nxpk= 20, iat= -1,1059, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1480,1481,1480,1481, &end # # 0 AMB 20-2:1518 0 AMB 20-1:1518 5.00 (# 1518:20 Double Ambig) &rst ixpk= 1518, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1=1486,1487,2321,2322, igr2=1059,2331, &end # # 65 VAL HB 65 VAL HA 3.00 (# 1520:20 Unique 2.25, 2.32 A) &rst ixpk= 1520, nxpk= 20, iat=1061,1059, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 20-2:1527 0 AMB 20-1:1527 5.00 (# 1527:20 Double Ambig) &rst ixpk= 1527, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1=1564,1565, 297, 298, igr2=1562,1450, &end # # 65 VAL MGX 65 VAL HA 3.00 (# 1534:20 Unique 2.25, 3.57 A) &rst ixpk= 1534, nxpk= 20, iat= -1,1059, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=1063,1064,1065,1067,1068,1069, &end # # 0 AMB 20-2:1540 65 VAL HA 5.00 (# 1540:20 Single Ambig) &rst ixpk= 1540, nxpk= 20, iat= -1,1059, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 335, 336, 337, 339, 340, 341, 335, 336, 337, 339, 340, 341, 424, 425, 426, 428, 429, 430, &end # # 91 THR MG2 90 ILE HA 5.00 (# 1543:20 Unique 3.21, 4.55 A) &rst ixpk= 1543, nxpk= 20, iat= -1,1431, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1454,1455,1456, &end # # 90 ILE QD1 90 ILE HA 5.00 (# 1544:20 Unique 1.91, 4.44 A) &rst ixpk= 1544, nxpk= 20, iat= -1,1431, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1442,1443,1444, &end # # 90 ILE HG1- 90 ILE HA 5.00 (# 1551:20 Unique 2.56, 3.28 A) &rst ixpk= 1551, nxpk= 20, iat= -1,1431, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1439,1440, &end # # 90 ILE QG2 90 ILE HA 4.00 (# 1552:20 Unique 2.02, 2.94 A) &rst ixpk= 1552, nxpk= 20, iat= -1,1431, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1435,1436,1437, &end # # 90 ILE HG1+ 90 ILE HA 5.00 (# 1553:20 Unique 2.56, 3.28 A) &rst ixpk= 1553, nxpk= 20, iat= -1,1431, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1439,1440, &end # # 90 ILE HB 90 ILE HA 5.00 (# 1560:20 Unique 2.80, 2.92 A) &rst ixpk= 1560, nxpk= 20, iat=1433,1431, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:1567 27 ILE HA 5.00 (# 1567:20 Single Ambig) &rst ixpk= 1567, nxpk= 20, iat= -1, 436, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 455, 456,1904, &end # # 0 AMB 20-2:1568 27 ILE HA 5.00 (# 1568:20 Single Ambig) &rst ixpk= 1568, nxpk= 20, iat= -1, 436, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 455, 456,1918,1919, &end # # 27 ILE HG1+ 27 ILE HA 4.00 (# 1569:20 Unique 2.46, 3.50 A) &rst ixpk= 1569, nxpk= 20, iat= -1, 436, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 444, 445, &end # # 27 ILE HB 27 ILE HA 4.00 (# 1570:20 Unique 2.69, 2.76 A) &rst ixpk= 1570, nxpk= 20, iat= 438, 436, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 27 ILE QG2 27 ILE HA 3.00 (# 1571:20 Unique 2.02, 2.83 A) &rst ixpk= 1571, nxpk= 20, iat= -1, 436, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1= 440, 441, 442, &end # # 48 MET HG- 45 LYS HA 5.00 (# 1573:20 Unique 2.56, 3.62 A) &rst ixpk= 1573, nxpk= 20, iat= -1, 725, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 777, 778, &end # # 48 MET HB+ 45 LYS HA 4.00 (# 1574:20 Unique 2.07, 2.98 A) &rst ixpk= 1574, nxpk= 20, iat= -1, 725, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 774, 775, &end # # 45 LYS HB+ 45 LYS HA 3.00 (# 1575:20 Unique 2.32, 2.70 A) &rst ixpk= 1575, nxpk= 20, iat= -1, 725, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 727, 728, &end # # 45 LYS HD+ 45 LYS HA 5.00 (# 1576:20 Unique 1.92, 2.38 A) &rst ixpk= 1576, nxpk= 20, iat= -1, 725, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 733, 734, &end # # 45 LYS HG+ 45 LYS HA 4.00 (# 1577:20 Unique 2.66, 3.56 A) &rst ixpk= 1577, nxpk= 20, iat= -1, 725, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 730, 731, &end # # 0 AMB 20-2:1579 54 PHE HA 3.00 (# 1579:20 Single Ambig) &rst ixpk= 1579, nxpk= 20, iat= -1, 865, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 923, 924, 929, 930, &end # # 49 PRO HD+ 45 LYS HA 5.00 (# 1580:20 Unique 3.26, 4.14 A) &rst ixpk= 1580, nxpk= 20, iat= -1, 725, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 788, 789, &end # # 54 PHE HB- 54 PHE HA 3.00 (# 1581:20 Unique 2.32, 2.70 A) &rst ixpk= 1581, nxpk= 20, iat= -1, 865, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 867, 868, &end # # 54 PHE HB+ 54 PHE HA 4.00 (# 1582:20 Unique 2.32, 2.70 A) &rst ixpk= 1582, nxpk= 20, iat= -1, 865, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 867, 868, &end # # 45 LYS HE+ 45 LYS HA 6.00 (# 1584:20 Unique 4.22, 4.57 A) &rst ixpk= 1584, nxpk= 20, iat= -1, 725, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 736, 737, &end # # 0 AMB 20-2:1586 23 ARG HA 3.00 (# 1586:20 Single Ambig) &rst ixpk= 1586, nxpk= 20, iat= -1, 361, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 419, 420, 363, 364, &end # # 0 AMB 20-2:1587 23 ARG HA 5.00 (# 1587:20 Single Ambig) &rst ixpk= 1587, nxpk= 20, iat= -1, 361, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 121, 122, 170, &end # # 0 AMB 20-2:1588 23 ARG HA 3.00 (# 1588:20 Single Ambig) &rst ixpk= 1588, nxpk= 20, iat= -1, 361, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 366, 367, 444, 445, 121, 122, &end # # 0 AMB 20-2:1589 0 AMB 20-1:1589 3.00 (# 1589:20 Double Ambig) &rst ixpk= 1589, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.10, r4= 5.60, igr1= 283, 284, 285, 287, 288, 289, 172, 173, 174, 176, 177, 178, igr2=1316, 361, &end # # 0 AMB 20-2:1590 0 AMB 20-1:1590 3.00 (# 1590:20 Double Ambig) &rst ixpk= 1590, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.10, r4= 5.60, igr1= 283, 284, 285, 287, 288, 289, 424, 425, 426, 428, 429, 430, igr2=1316, 361, &end # # 0 AMB 20-2:1591 137 GLU HA 5.00 (# 1591:20 Single Ambig) &rst ixpk= 1591, nxpk= 20, iat= -1,2156, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=2139,2140, 923, 924, &end # # 82 LYS HB- 82 LYS HA 3.00 (# 1593:20 Unique 2.38, 2.79 A) &rst ixpk= 1593, nxpk= 20, iat= -1,1316, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1318,1319, &end # # 81 ILE QG2 82 LYS HA 5.00 (# 1595:20 Unique 3.10, 4.40 A) &rst ixpk= 1595, nxpk= 20, iat= -1,1316, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1301,1302,1303, &end # # 0 AMB 20-2:1597 137 GLU HA 3.00 (# 1597:20 Single Ambig) &rst ixpk= 1597, nxpk= 20, iat= -1,2156, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=2161,2162,2158,2159, &end # # 0 AMB 20-2:1598 137 GLU HA 4.00 (# 1598:20 Single Ambig) &rst ixpk= 1598, nxpk= 20, iat= -1,2156, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=2161,2162,2219, &end # # 0 AMB 20-2:1599 137 GLU HA 5.00 (# 1599:20 Single Ambig) &rst ixpk= 1599, nxpk= 20, iat= -1,2156, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1=2142,2139,2140, 534, 535, 536, 538, 539, 540, &end # # 140 VAL MGX 137 GLU HA 4.00 (# 1600:20 Unique 2.24, 4.83 A) &rst ixpk= 1600, nxpk= 20, iat= -1,2156, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=2221,2222,2223,2225,2226,2227, &end # # 140 VAL MGY 137 GLU HA 5.00 (# 1601:20 Unique 2.24, 4.83 A) &rst ixpk= 1601, nxpk= 20, iat= -1,2156, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=2221,2222,2223,2225,2226,2227, &end # # 24 GLU HG- 24 GLU HA 4.00 (# 1602:20 Unique 3.53, 3.74 A) &rst ixpk= 1602, nxpk= 20, iat= -1, 385, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 390, 391, &end # # 24 GLU HG+ 24 GLU HA 4.00 (# 1603:20 Unique 3.53, 3.74 A) &rst ixpk= 1603, nxpk= 20, iat= -1, 385, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 390, 391, &end # # 24 GLU HB+ 24 GLU HA 3.00 (# 1604:20 Unique 2.32, 2.47 A) &rst ixpk= 1604, nxpk= 20, iat= -1, 385, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 387, 388, &end # # 138 LYS HB- 138 LYS HA 3.00 (# 1606:20 Unique 2.23, 2.60 A) &rst ixpk= 1606, nxpk= 20, iat= -1,2171, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=2173,2174, &end # # 0 AMB 20-2:1607 24 GLU HA 5.00 (# 1607:20 Single Ambig) &rst ixpk= 1607, nxpk= 20, iat= -1, 385, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 400, 417, &end # # 0 AMB 20-2:1609 138 LYS HA 4.00 (# 1609:20 Single Ambig) &rst ixpk= 1609, nxpk= 20, iat= -1,2171, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=2182,2183,2235,2236, &end # # 138 LYS HG+ 138 LYS HA 4.00 (# 1610:20 Unique 2.64, 3.70 A) &rst ixpk= 1610, nxpk= 20, iat= -1,2171, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=2176,2177, &end # # 138 LYS HG- 138 LYS HA 4.00 (# 1611:20 Unique 2.64, 3.70 A) &rst ixpk= 1611, nxpk= 20, iat= -1,2171, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=2176,2177, &end # # 141 ASN HB+ 138 LYS HA 4.00 (# 1612:20 Unique 2.26, 3.59 A) &rst ixpk= 1612, nxpk= 20, iat= -1,2171, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=2235,2236, &end # # 42 HIS HB- 42 HIS HA 3.00 (# 1613:20 Unique 2.22, 2.66 A) &rst ixpk= 1613, nxpk= 20, iat= -1, 678, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 680, 681, &end # # 42 HIS HB+ 42 HIS HA 3.00 (# 1614:20 Unique 2.22, 2.66 A) &rst ixpk= 1614, nxpk= 20, iat= -1, 678, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 680, 681, &end # # 45 LYS HE+ 42 HIS HA 5.00 (# 1615:20 Unique 3.89, 4.82 A) &rst ixpk= 1615, nxpk= 20, iat= -1, 678, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 736, 737, &end # # 45 LYS HB+ 42 HIS HA 5.00 (# 1616:20 Unique 3.11, 4.12 A) &rst ixpk= 1616, nxpk= 20, iat= -1, 678, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 727, 728, &end # # 0 AMB 20-2:1617 0 AMB 20-1:1617 4.00 (# 1617:20 Double Ambig) &rst ixpk= 1617, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 890, 891, 733, 734, 733, 734, igr2= 964, 678, &end # # 45 LYS HG+ 42 HIS HA 5.00 (# 1618:20 Unique 1.98, 2.93 A) &rst ixpk= 1618, nxpk= 20, iat= -1, 678, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 730, 731, &end # # 83 GLU HB- 83 GLU HA 3.00 (# 1619:20 Unique 2.38, 2.81 A) &rst ixpk= 1619, nxpk= 20, iat= -1,1338, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1340,1341, &end # # 86 ALA MB 83 GLU HA 3.00 (# 1620:20 Unique 1.99, 3.01 A) &rst ixpk= 1620, nxpk= 20, iat= -1,1338, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1=1379,1380,1381, &end # # 83 GLU HG- 83 GLU HA 4.00 (# 1622:20 Unique 1.99, 2.98 A) &rst ixpk= 1622, nxpk= 20, iat= -1,1338, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1343,1344, &end # # 83 GLU HB+ 83 GLU HA 3.00 (# 1623:20 Unique 2.38, 2.81 A) &rst ixpk= 1623, nxpk= 20, iat= -1,1338, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1340,1341, &end # # 0 AMB 20-2:1624 0 AMB 20-1:1624 4.00 (# 1624:20 Double Ambig) &rst ixpk= 1624, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16, igr1= 911, 912,2235,2236, igr2= 850,2247, &end # # 20 GLU HA 21 VAL HA 5.00 (# 1627:20 Unique 4.39, 4.50 A) &rst ixpk= 1627, nxpk= 20, iat= 316, 331, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 25 GLN HB- 21 VAL HA 5.00 (# 1628:20 Unique 2.73, 3.89 A) &rst ixpk= 1628, nxpk= 20, iat= -1, 331, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 402, 403, &end # # 21 VAL HB 21 VAL HA 4.00 (# 1629:20 Unique 2.33, 2.60 A) &rst ixpk= 1629, nxpk= 20, iat= 333, 331, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 22 THR MG2 21 VAL HA 5.00 (# 1631:20 Unique 4.34, 5.64 A) &rst ixpk= 1631, nxpk= 20, iat= -1, 331, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 351, 352, 353, &end # # 21 VAL MGX 21 VAL HA 3.00 (# 1632:20 Unique 2.19, 3.40 A) &rst ixpk= 1632, nxpk= 20, iat= -1, 331, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 335, 336, 337, 339, 340, 341, &end # # 0 AMB 20-2:1636 142 ARG HA 5.00 (# 1636:20 Single Ambig) &rst ixpk= 1636, nxpk= 20, iat= -1,2247, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=2235,2236,2201,2202, &end # # 53 GLU HG+ 53 GLU HA 4.00 (# 1637:20 Unique 3.04, 3.70 A) &rst ixpk= 1637, nxpk= 20, iat= -1, 850, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 855, 856, &end # # 60 ASP HA 59 GLN HA 5.00 (# 1639:20 Unique 4.27, 4.51 A) &rst ixpk= 1639, nxpk= 20, iat= 981, 964, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 59 GLN HG- 59 GLN HA 4.00 (# 1640:20 Unique 2.75, 3.72 A) &rst ixpk= 1640, nxpk= 20, iat= -1, 964, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 969, 970, &end # # 59 GLN HB- 59 GLN HA 3.00 (# 1641:20 Unique 2.26, 2.53 A) &rst ixpk= 1641, nxpk= 20, iat= -1, 964, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 966, 967, &end # # 142 ARG HD+ 142 ARG HA 4.00 (# 1650:20 Unique 1.96, 2.80 A) &rst ixpk= 1650, nxpk= 20, iat= -1,2247, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=2255,2256, &end # # 0 AMB 20-2:1651 0 AMB 20-1:1651 3.00 (# 1651:20 Double Ambig) &rst ixpk= 1651, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1=2249,2250, 207, 208, igr2=2247, 205, &end # # 57 LYS HB- 57 LYS HA 3.00 (# 1652:20 Unique 2.56, 2.84 A) &rst ixpk= 1652, nxpk= 20, iat= -1, 921, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 923, 924, &end # # 0 AMB 20-2:1653 57 LYS HA 3.00 (# 1653:20 Single Ambig) &rst ixpk= 1653, nxpk= 20, iat= -1, 921, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 929, 930, 923, 924, &end # # 57 LYS HG- 57 LYS HA 3.00 (# 1654:20 Unique 1.94, 2.62 A) &rst ixpk= 1654, nxpk= 20, iat= -1, 921, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 926, 927, &end # # 60 ASP HA 59 GLN HA 5.00 (# 1660:20 Unique 4.27, 4.51 A) &rst ixpk= 1660, nxpk= 20, iat= 981, 964, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:1661 142 ARG HA 3.00 (# 1661:20 Single Ambig) &rst ixpk= 1661, nxpk= 20, iat= -1,2247, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=2252,2253,2252,2253, &end # # 47 ALA HA 0 AMB 20-1:1662 5.00 (# 1662:20 Single Ambig) &rst ixpk= 1662, nxpk= 20, iat= 762, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 747, 803, &end # # 0 AMB 20-2:1664 0 AMB 20-1:1664 3.00 (# 1664:20 Double Ambig) &rst ixpk= 1664, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 808, 809, 752, 753, igr2= 803, 747, &end # # 0 AMB 20-2:1665 0 AMB 20-1:1665 3.00 (# 1665:20 Double Ambig) &rst ixpk= 1665, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 855, 856, 749, 750, igr2= 803, 747, &end # # 86 ALA MB 87 GLU HA 4.00 (# 1666:20 Unique 4.20, 4.97 A) &rst ixpk= 1666, nxpk= 20, iat= -1,1387, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1379,1380,1381, &end # # 0 AMB 20-2:1667 0 AMB 20-1:1667 6.00 (# 1667:20 Double Ambig) &rst ixpk= 1667, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=1402,1645, igr2=1387,1667, &end # # 56 ASP HA 57 LYS HA 6.00 (# 1668:20 Unique 4.73, 4.84 A) &rst ixpk= 1668, nxpk= 20, iat= 909, 921, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 57 LYS HG+ 57 LYS HA 4.00 (# 1670:20 Unique 1.94, 2.62 A) &rst ixpk= 1670, nxpk= 20, iat= -1, 921, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 926, 927, &end # # 119 LYS HE+ 119 LYS HA 5.00 (# 1673:20 Unique 3.86, 5.22 A) &rst ixpk= 1673, nxpk= 20, iat= -1,1882, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1893,1894, &end # # 50 GLN HG- 50 GLN HA 3.00 (# 1675:20 Unique 2.21, 2.84 A) &rst ixpk= 1675, nxpk= 20, iat= -1, 803, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 808, 809, &end # # 0 AMB 20-2:1677 0 AMB 20-1:1677 4.00 (# 1677:20 Double Ambig) &rst ixpk= 1677, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16, igr1=1377,1657,1419,1353, igr2=1387,1667, &end # # 0 AMB 20-2:1678 106 PHE HA 3.00 (# 1678:20 Single Ambig) &rst ixpk= 1678, nxpk= 20, iat= -1,1667, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 11, 12, 11, 12,1669,1670, &end # # 87 GLU HB- 87 GLU HA 3.00 (# 1679:20 Unique 2.26, 2.75 A) &rst ixpk= 1679, nxpk= 20, iat= -1,1387, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1389,1390, &end # # 0 AMB 20-2:1680 87 GLU HA 3.00 (# 1680:20 Single Ambig) &rst ixpk= 1680, nxpk= 20, iat= -1,1387, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=1389,1390,1392,1393, &end # # 0 AMB 20-2:1682 55 ARG HA 3.00 (# 1682:20 Single Ambig) &rst ixpk= 1682, nxpk= 20, iat= -1, 885, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 890, 891, 887, 888, &end # # 64 VAL MGX 55 ARG HA 3.00 (# 1683:20 Unique 1.96, 3.83 A) &rst ixpk= 1683, nxpk= 20, iat= -1, 885, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=1047,1048,1049,1051,1052,1053, &end # # 118 ASP HA 119 LYS HA 5.00 (# 1684:20 Unique 4.34, 4.34 A) &rst ixpk= 1684, nxpk= 20, iat=1870,1882, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 31 PRO HA 119 LYS HA 5.00 (# 1686:20 Unique 1.89, 2.00 A) &rst ixpk= 1686, nxpk= 20, iat= 507,1882, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 83 GLU HG- 80 LYS HA 5.00 (# 1687:20 Unique 4.65, 5.36 A) &rst ixpk= 1687, nxpk= 20, iat= -1,1275, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1343,1344, &end # # 83 GLU HB- 80 LYS HA 3.00 (# 1688:20 Unique 2.74, 3.55 A) &rst ixpk= 1688, nxpk= 20, iat= -1,1275, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1340,1341, &end # # 64 VAL HB 55 ARG HA 5.00 (# 1691:20 Unique 3.61, 4.12 A) &rst ixpk= 1691, nxpk= 20, iat=1045, 885, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:1693 55 ARG HA 5.00 (# 1693:20 Single Ambig) &rst ixpk= 1693, nxpk= 20, iat= -1, 885, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 867, 868, 820, &end # # 0 AMB 20-2:1694 55 ARG HA 6.00 (# 1694:20 Single Ambig) &rst ixpk= 1694, nxpk= 20, iat= -1, 885, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 945, 946, 867, 868, &end # # 55 ARG HB- 55 ARG HA 4.00 (# 1697:20 Unique 2.33, 2.79 A) &rst ixpk= 1697, nxpk= 20, iat= -1, 885, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 887, 888, &end # # 59 GLN HB- 55 ARG HA 6.00 (# 1698:20 Unique 3.38, 4.48 A) &rst ixpk= 1698, nxpk= 20, iat= -1, 885, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 966, 967, &end # # 64 VAL HB 55 ARG HA 5.00 (# 1699:20 Unique 3.61, 4.12 A) &rst ixpk= 1699, nxpk= 20, iat=1045, 885, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 64 VAL MGY 55 ARG HA 5.00 (# 1701:20 Unique 1.96, 3.83 A) &rst ixpk= 1701, nxpk= 20, iat= -1, 885, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1047,1048,1049,1051,1052,1053, &end # # 113 ALA MB 111 VAL HA 4.00 (# 1705:20 Unique 2.66, 3.86 A) &rst ixpk= 1705, nxpk= 20, iat= -1,1752, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1784,1785,1786, &end # # 131 SER HB- 131 SER HA 4.00 (# 1706:20 Unique 2.43, 2.79 A) &rst ixpk= 1706, nxpk= 20, iat= -1,2063, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=2065,2066, &end # # 119 LYS HB- 0 AMB 20-1:1708 3.00 (# 1708:20 Single Ambig) &rst ixpk= 1708, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=1884,1885, igr2=1882,2345, &end # # 0 AMB 20-2:1709 0 AMB 20-1:1709 3.00 (# 1709:20 Double Ambig) &rst ixpk= 1709, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1=1887,1888,1890,1891,1887,1888, igr2=2345,1882, &end # # 39 ILE QD1 80 LYS HA 5.00 (# 1710:20 Unique 5.02, 5.82 A) &rst ixpk= 1710, nxpk= 20, iat= -1,1275, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 648, 649, 650, &end # # 83 GLU HB+ 80 LYS HA 3.00 (# 1712:20 Unique 2.74, 3.55 A) &rst ixpk= 1712, nxpk= 20, iat= -1,1275, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1340,1341, &end # # 80 LYS HB- 80 LYS HA 3.00 (# 1713:20 Unique 2.27, 2.74 A) &rst ixpk= 1713, nxpk= 20, iat= -1,1275, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1277,1278, &end # # 0 AMB 20-2:1715 0 AMB 20-1:1715 3.00 (# 1715:20 Double Ambig) &rst ixpk= 1715, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=1754, 697, 698, igr2=1752,2063, &end # # 0 AMB 20-2:1716 131 SER HA 3.00 (# 1716:20 Single Ambig) &rst ixpk= 1716, nxpk= 20, iat= -1,2063, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1=2065,2066, 695, &end # # 119 LYS HG- 119 LYS HA 5.00 (# 1717:20 Unique 3.52, 3.82 A) &rst ixpk= 1717, nxpk= 20, iat= -1,1882, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1887,1888, &end # # 83 GLU HG- 80 LYS HA 5.00 (# 1719:20 Unique 4.65, 5.36 A) &rst ixpk= 1719, nxpk= 20, iat= -1,1275, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1343,1344, &end # # 136 LEU HB- 136 LEU HA 4.00 (# 1720:20 Unique 2.20, 2.67 A) &rst ixpk= 1720, nxpk= 20, iat= -1,2137, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=2139,2140, &end # # 0 AMB 20-2:1721 136 LEU HA 3.00 (# 1721:20 Single Ambig) &rst ixpk= 1721, nxpk= 20, iat= -1,2137, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1=2139,2140,2142, &end # # 140 VAL MGX 136 LEU HA 5.00 (# 1722:20 Unique 4.61, 6.65 A) &rst ixpk= 1722, nxpk= 20, iat= -1,2137, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=2221,2222,2223,2225,2226,2227, &end # # 136 LEU MDX 136 LEU HA 3.00 (# 1723:20 Unique 2.15, 3.85 A) &rst ixpk= 1723, nxpk= 20, iat= -1,2137, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=2144,2145,2146,2148,2149,2150, &end # # 136 LEU MDY 136 LEU HA 4.00 (# 1724:20 Unique 2.15, 3.85 A) &rst ixpk= 1724, nxpk= 20, iat= -1,2137, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=2144,2145,2146,2148,2149,2150, &end # # 0 AMB 20-2:1728 111 VAL HA 5.00 (# 1728:20 Single Ambig) &rst ixpk= 1728, nxpk= 20, iat= -1,1752, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 584, 585,1733,1734, &end # # 0 AMB 20-2:1729 0 AMB 20-1:1729 4.00 (# 1729:20 Double Ambig) &rst ixpk= 1729, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.79, r4= 7.29, igr1= 702, 703, 704, 706, 707, 708,1756,1757,1758,1760, 1761,1762, igr2=2063,1752, &end # # 111 VAL MGX 111 VAL HA 3.00 (# 1730:20 Unique 2.05, 3.34 A) &rst ixpk= 1730, nxpk= 20, iat= -1,1752, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=1756,1757,1758,1760,1761,1762, &end # # 0 AMB 20-2:1732 0 AMB 20-1:1732 6.00 (# 1732:20 Double Ambig) &rst ixpk= 1732, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1=1893,1894,1286,1287, igr2=1882,1275, &end # # 4 ARG HB- 4 ARG HA 4.00 (# 1736:20 Unique 2.28, 2.60 A) &rst ixpk= 1736, nxpk= 20, iat= -1, 64, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 66, 67, &end # # 0 AMB 20-2:1737 4 ARG HA 3.00 (# 1737:20 Single Ambig) &rst ixpk= 1737, nxpk= 20, iat= -1, 64, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 66, 67,1927,1928, &end # # 139 ARG HB- 136 LEU HA 5.00 (# 1738:20 Unique 1.88, 2.56 A) &rst ixpk= 1738, nxpk= 20, iat= -1,2137, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=2195,2196, &end # # 0 AMB 20-2:1746 4 ARG HA 4.00 (# 1746:20 Single Ambig) &rst ixpk= 1746, nxpk= 20, iat= -1, 64, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 72, 73, 72, 73, &end # # 0 AMB 20-2:1747 4 ARG HA 4.00 (# 1747:20 Single Ambig) &rst ixpk= 1747, nxpk= 20, iat= -1, 64, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 69, 70,1927,1928, &end # # 4 ARG HG+ 4 ARG HA 4.00 (# 1748:20 Unique 2.71, 3.52 A) &rst ixpk= 1748, nxpk= 20, iat= -1, 64, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 69, 70, &end # # 29 GLU HG- 29 GLU HA 4.00 (# 1754:20 Unique 2.14, 3.13 A) &rst ixpk= 1754, nxpk= 20, iat= -1, 462, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 467, 468, &end # # 29 GLU HG+ 29 GLU HA 4.00 (# 1755:20 Unique 2.14, 3.13 A) &rst ixpk= 1755, nxpk= 20, iat= -1, 462, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 467, 468, &end # # 29 GLU HB+ 29 GLU HA 3.00 (# 1756:20 Unique 2.36, 2.71 A) &rst ixpk= 1756, nxpk= 20, iat= -1, 462, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 464, 465, &end # # 29 GLU HB- 29 GLU HA 3.00 (# 1757:20 Unique 2.36, 2.71 A) &rst ixpk= 1757, nxpk= 20, iat= -1, 462, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 464, 465, &end # # 119 LYS HD- 29 GLU HA 3.00 (# 1758:20 Unique 1.99, 2.65 A) &rst ixpk= 1758, nxpk= 20, iat= -1, 462, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1890,1891, &end # # 119 LYS HB+ 29 GLU HA 5.00 (# 1759:20 Unique 2.64, 3.91 A) &rst ixpk= 1759, nxpk= 20, iat= -1, 462, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1884,1885, &end # # 119 LYS HE+ 29 GLU HA 4.00 (# 1760:20 Unique 2.63, 3.98 A) &rst ixpk= 1760, nxpk= 20, iat= -1, 462, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1893,1894, &end # # 100 HIS HB- 100 HIS HA 4.00 (# 1761:20 Unique 2.23, 2.72 A) &rst ixpk= 1761, nxpk= 20, iat= -1,1585, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1587,1588, &end # # 43 LEU HB+ 43 LEU HA 3.00 (# 1762:20 Unique 2.37, 2.74 A) &rst ixpk= 1762, nxpk= 20, iat= -1, 695, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 697, 698, &end # # 0 AMB 20-2:1767 48 MET HA 3.00 (# 1767:20 Single Ambig) &rst ixpk= 1767, nxpk= 20, iat= -1, 772, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1= 822, 774, 775, &end # # 48 MET ME 48 MET HA 4.00 (# 1768:20 Unique 1.89, 2.54 A) &rst ixpk= 1768, nxpk= 20, iat= -1, 772, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 781, 782, 783, &end # # 51 VAL MGY 48 MET HA 4.00 (# 1769:20 Unique 2.61, 4.51 A) &rst ixpk= 1769, nxpk= 20, iat= -1, 772, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 824, 825, 826, 828, 829, 830, &end # # 51 VAL MGX 48 MET HA 5.00 (# 1770:20 Unique 2.61, 4.51 A) &rst ixpk= 1770, nxpk= 20, iat= -1, 772, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 824, 825, 826, 828, 829, 830, &end # # 0 AMB 20-2:1772 135 MET HA 6.00 (# 1772:20 Single Ambig) &rst ixpk= 1772, nxpk= 20, iat= -1,2120, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=2182,2183,2109,2110, &end # # 0 AMB 20-2:1773 43 LEU HA 3.00 (# 1773:20 Single Ambig) &rst ixpk= 1773, nxpk= 20, iat= -1, 695, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 697, 698,1770,1771, &end # # 48 MET HG- 48 MET HA 4.00 (# 1775:20 Unique 2.18, 3.06 A) &rst ixpk= 1775, nxpk= 20, iat= -1, 772, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 777, 778, &end # # 48 MET HB+ 48 MET HA 3.00 (# 1776:20 Unique 2.81, 2.90 A) &rst ixpk= 1776, nxpk= 20, iat= -1, 772, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 774, 775, &end # # 144 LEU HG 144 LEU HA 3.00 (# 1778:20 Unique 2.85, 2.96 A) &rst ixpk= 1778, nxpk= 20, iat=2292,2287, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 43 LEU MDX 43 LEU HA 3.00 (# 1779:20 Unique 1.99, 3.83 A) &rst ixpk= 1779, nxpk= 20, iat= -1, 695, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 702, 703, 704, 706, 707, 708, &end # # 102 LEU HB+ 102 LEU HA 4.00 (# 1780:20 Unique 2.32, 2.63 A) &rst ixpk= 1780, nxpk= 20, iat= -1,1612, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1614,1615, &end # # 0 AMB 20-2:1781 144 LEU HA 4.00 (# 1781:20 Single Ambig) &rst ixpk= 1781, nxpk= 20, iat= -1,2287, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 498, 499,2271, &end # # 144 LEU HB- 144 LEU HA 3.00 (# 1782:20 Unique 2.37, 2.73 A) &rst ixpk= 1782, nxpk= 20, iat= -1,2287, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=2289,2290, &end # # 144 LEU MDY 144 LEU HA 4.00 (# 1784:20 Unique 2.00, 3.95 A) &rst ixpk= 1784, nxpk= 20, iat= -1,2287, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=2294,2295,2296,2298,2299,2300, &end # # 136 LEU MDY 139 ARG HA 5.00 (# 1785:20 Unique 5.13, 7.09 A) &rst ixpk= 1785, nxpk= 20, iat= -1,2193, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=2144,2145,2146,2148,2149,2150, &end # # 25 GLN HG+ 25 GLN HA 3.00 (# 1790:20 Unique 2.10, 2.66 A) &rst ixpk= 1790, nxpk= 20, iat= -1, 400, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 405, 406, &end # # 103 THR MG2 109 GLU HA 6.00 (# 1791:20 Unique 4.77, 6.40 A) &rst ixpk= 1791, nxpk= 20, iat= -1,1716, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1=1635,1636,1637, &end # # 73 GLU HB- 73 GLU HA 5.00 (# 1793:20 Unique 2.35, 2.63 A) &rst ixpk= 1793, nxpk= 20, iat= -1,1184, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1186,1187, &end # # 0 AMB 20-2:1794 0 AMB 20-1:1794 3.00 (# 1794:20 Double Ambig) &rst ixpk= 1794, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1=1225,1226, 152, 153, igr2=1184, 150, &end # # 139 ARG HD- 139 ARG HA 3.00 (# 1795:20 Unique 1.95, 2.73 A) &rst ixpk= 1795, nxpk= 20, iat= -1,2193, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=2201,2202, &end # # 139 ARG HD+ 139 ARG HA 4.00 (# 1796:20 Unique 1.95, 2.73 A) &rst ixpk= 1796, nxpk= 20, iat= -1,2193, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=2201,2202, &end # # 0 AMB 20-2:1797 0 AMB 20-1:1797 3.00 (# 1797:20 Double Ambig) &rst ixpk= 1797, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1=2249,2250, 152, 153,1186,1187, igr2=2193, 150,1184, &end # # 139 ARG HG+ 139 ARG HA 3.00 (# 1798:20 Unique 2.28, 3.11 A) &rst ixpk= 1798, nxpk= 20, iat= -1,2193, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=2198,2199, &end # # 0 AMB 20-2:1799 0 AMB 20-1:1799 4.00 (# 1799:20 Double Ambig) &rst ixpk= 1799, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.87, r4= 6.37, igr1=2195,2196, 188, 189, 190, igr2=2193, 150, &end # # 0 AMB 20-2:1801 102 LEU HA 3.00 (# 1801:20 Single Ambig) &rst ixpk= 1801, nxpk= 20, iat= -1,1612, r1= 1.30, r2= 1.80, r3= 3.92, r4= 4.42, igr1=1659,1660,1661, 141, 142, &end # # 102 LEU MDX 102 LEU HA 4.00 (# 1802:20 Unique 1.99, 4.22 A) &rst ixpk= 1802, nxpk= 20, iat= -1,1612, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1619,1620,1621,1623,1624,1625, &end # # 102 LEU MDY 102 LEU HA 6.00 (# 1803:20 Unique 1.99, 4.22 A) &rst ixpk= 1803, nxpk= 20, iat= -1,1612, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1619,1620,1621,1623,1624,1625, &end # # 0 AMB 20-2:1804 0 AMB 20-1:1804 4.00 (# 1804:20 Double Ambig) &rst ixpk= 1804, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16, igr1= 155, 156,2321,2322, igr2=1612,2316, &end # # 146 GLU HB- 146 GLU HA 3.00 (# 1805:20 Unique 2.33, 2.67 A) &rst ixpk= 1805, nxpk= 20, iat= -1,2316, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=2318,2319, &end # # 146 GLU HG- 146 GLU HA 4.00 (# 1806:20 Unique 2.52, 3.48 A) &rst ixpk= 1806, nxpk= 20, iat= -1,2316, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=2321,2322, &end # # 0 AMB 20-2:1807 25 GLN HA 3.00 (# 1807:20 Single Ambig) &rst ixpk= 1807, nxpk= 20, iat= -1, 400, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 402, 403, 390, 391, &end # # 25 GLN HB+ 25 GLN HA 3.00 (# 1808:20 Unique 2.54, 2.83 A) &rst ixpk= 1808, nxpk= 20, iat= -1, 400, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 402, 403, &end # # 109 GLU HG- 109 GLU HA 3.00 (# 1810:20 Unique 2.06, 2.65 A) &rst ixpk= 1810, nxpk= 20, iat= -1,1716, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1721,1722, &end # # 109 GLU HG+ 109 GLU HA 4.00 (# 1811:20 Unique 2.06, 2.65 A) &rst ixpk= 1811, nxpk= 20, iat= -1,1716, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1721,1722, &end # # 109 GLU HB- 109 GLU HA 3.00 (# 1812:20 Unique 2.52, 2.83 A) &rst ixpk= 1812, nxpk= 20, iat= -1,1716, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1718,1719, &end # # 9 GLU HG- 9 GLU HA 4.00 (# 1813:20 Unique 2.52, 3.48 A) &rst ixpk= 1813, nxpk= 20, iat= -1, 150, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 155, 156, &end # # 0 AMB 20-2:1814 0 AMB 20-1:1814 4.00 (# 1814:20 Double Ambig) &rst ixpk= 1814, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1228,2252,2253, igr2=1184,2193, &end # # 0 AMB 20-2:1815 139 ARG HA 5.00 (# 1815:20 Single Ambig) &rst ixpk= 1815, nxpk= 20, iat= -1,2193, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=2255,2256,1987,1988, &end # # 0 AMB 20-2:1816 139 ARG HA 4.00 (# 1816:20 Single Ambig) &rst ixpk= 1816, nxpk= 20, iat= -1,2193, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1838,1839,1840,1842,1843,1844,1838,1839,1840,1842, 1843,1844, &end # # 0 AMB 20-2:1817 0 AMB 20-1:1817 6.00 (# 1817:20 Double Ambig) &rst ixpk= 1817, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.19, r4=10.69, igr1=1619,1620,1621,1623,1624,1625,2221,2222,2223,2225, 2226,2227, igr2= 150,2193, &end # # 136 LEU MDY 139 ARG HA 5.00 (# 1818:20 Unique 5.13, 7.09 A) &rst ixpk= 1818, nxpk= 20, iat= -1,2193, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=2144,2145,2146,2148,2149,2150, &end # # 0 AMB 20-2:1819 3 LEU HA 3.00 (# 1819:20 Single Ambig) &rst ixpk= 1819, nxpk= 20, iat= -1, 45, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1= 47, 48, 50, &end # # 0 AMB 20-2:1820 3 LEU HA 3.00 (# 1820:20 Single Ambig) &rst ixpk= 1820, nxpk= 20, iat= -1, 45, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=1944,1945, 47, 48, &end # # 3 LEU MDX 3 LEU HA 4.00 (# 1821:20 Unique 1.98, 3.89 A) &rst ixpk= 1821, nxpk= 20, iat= -1, 45, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 52, 53, 54, 56, 57, 58, &end # # 40 SER HB+ 40 SER HA 3.00 (# 1825:20 Unique 2.38, 2.67 A) &rst ixpk= 1825, nxpk= 20, iat= -1, 656, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 658, 659, &end # # 39 ILE QD1 40 SER HA 5.00 (# 1826:20 Unique 5.13, 5.99 A) &rst ixpk= 1826, nxpk= 20, iat= -1, 656, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 648, 649, 650, &end # # 103 THR MG2 104 ASP HA 6.00 (# 1828:20 Unique 3.82, 5.59 A) &rst ixpk= 1828, nxpk= 20, iat= -1,1645, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1=1635,1636,1637, &end # # 0 AMB 20-2:1829 102 LEU HA 4.00 (# 1829:20 Single Ambig) &rst ixpk= 1829, nxpk= 20, iat= -1,1612, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1614,1615, 138, 139, &end # # 0 AMB 20-2:1831 0 AMB 20-1:1831 4.00 (# 1831:20 Double Ambig) &rst ixpk= 1831, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.48, r4= 6.98, igr1= 69, 70,1721,1722, 15, 16, 17,1966,1967, igr2= 45,1687, &end # # 123 LEU HG 3 LEU HA 4.00 (# 1832:20 Unique 1.92, 2.59 A) &rst ixpk= 1832, nxpk= 20, iat=1947, 45, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 3 LEU MDY 3 LEU HA 3.00 (# 1833:20 Unique 1.98, 3.89 A) &rst ixpk= 1833, nxpk= 20, iat= -1, 45, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 52, 53, 54, 56, 57, 58, &end # # 0 AMB 20-2:1835 0 AMB 20-1:1835 3.00 (# 1835:20 Double Ambig) &rst ixpk= 1835, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1= 911, 912, 911, 912,1647,1648, igr2= 909,1645, &end # # 0 AMB 20-2:1836 56 ASP HA 4.00 (# 1836:20 Single Ambig) &rst ixpk= 1836, nxpk= 20, iat= -1, 909, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 890, 891, 887, 888, &end # # 0 AMB 20-2:1840 107 GLU HA 3.00 (# 1840:20 Single Ambig) &rst ixpk= 1840, nxpk= 20, iat= -1,1687, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=1692,1693,1689,1690, &end # # 123 LEU HB+ 123 LEU HA 4.00 (# 1841:20 Unique 2.43, 2.77 A) &rst ixpk= 1841, nxpk= 20, iat= -1,1942, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1944,1945, &end # # 0 AMB 20-2:1842 123 LEU HA 5.00 (# 1842:20 Single Ambig) &rst ixpk= 1842, nxpk= 20, iat= -1,1942, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1966,1967, 110, 111,1927,1928, &end # # 104 ASP HA 107 GLU HA 5.00 (# 1849:20 Unique 3.66, 4.15 A) &rst ixpk= 1849, nxpk= 20, iat=1645,1687, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 107 GLU HB+ 107 GLU HA 3.00 (# 1850:20 Unique 2.62, 2.85 A) &rst ixpk= 1850, nxpk= 20, iat= -1,1687, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1689,1690, &end # # 0 AMB 20-2:1851 123 LEU HA 6.00 (# 1851:20 Single Ambig) &rst ixpk= 1851, nxpk= 20, iat= -1,1942, r1= 1.30, r2= 1.80, r3= 7.85, r4= 8.35, igr1=1927,1928, 15, 16, 17, &end # # 123 LEU MDY 123 LEU HA 4.00 (# 1852:20 Unique 1.91, 3.60 A) &rst ixpk= 1852, nxpk= 20, iat= -1,1942, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1949,1950,1951,1953,1954,1955, &end # # 141 ASN HB- 141 ASN HA 4.00 (# 1860:20 Unique 2.40, 2.76 A) &rst ixpk= 1860, nxpk= 20, iat= -1,2233, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=2235,2236, &end # # 141 ASN HB+ 141 ASN HA 3.00 (# 1861:20 Unique 2.40, 2.76 A) &rst ixpk= 1861, nxpk= 20, iat= -1,2233, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=2235,2236, &end # # 144 LEU MDY 141 ASN HA 3.00 (# 1862:20 Unique 1.96, 3.86 A) &rst ixpk= 1862, nxpk= 20, iat= -1,2233, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=2294,2295,2296,2298,2299,2300, &end # # 0 AMB 20-2:1863 61 GLN HA 3.00 (# 1863:20 Single Ambig) &rst ixpk= 1863, nxpk= 20, iat= -1, 993, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 998, 999, 995, 996, &end # # 0 AMB 20-2:1864 61 GLN HA 4.00 (# 1864:20 Single Ambig) &rst ixpk= 1864, nxpk= 20, iat= -1, 993, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 995, 996, 479, 480, &end # # 0 AMB 20-2:1865 61 GLN HA 4.00 (# 1865:20 Single Ambig) &rst ixpk= 1865, nxpk= 20, iat= -1, 993, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 482, 483, 485, 486, &end # # 144 LEU MDX 141 ASN HA 3.00 (# 1882:20 Unique 1.96, 3.86 A) &rst ixpk= 1882, nxpk= 20, iat= -1,2233, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=2294,2295,2296,2298,2299,2300, &end # # 71 ARG HD- 71 ARG HA 5.00 (# 1886:20 Unique 2.34, 4.31 A) &rst ixpk= 1886, nxpk= 20, iat= -1,1149, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1157,1158, &end # # 0 AMB 20-2:1887 71 ARG HA 3.00 (# 1887:20 Single Ambig) &rst ixpk= 1887, nxpk= 20, iat= -1,1149, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=1151,1152,1123,1124, &end # # 0 AMB 20-2:1888 71 ARG HA 3.00 (# 1888:20 Single Ambig) &rst ixpk= 1888, nxpk= 20, iat= -1,1149, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=1154,1155,1151,1152, &end # # 96 VAL MGY 95 PHE HA 5.00 (# 1891:20 Unique 3.30, 5.54 A) &rst ixpk= 1891, nxpk= 20, iat= -1,1514, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1538,1539,1540,1542,1543,1544, &end # # 88 HIS HB- 88 HIS HA 4.00 (# 1898:20 Unique 2.30, 2.76 A) &rst ixpk= 1898, nxpk= 20, iat= -1,1402, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1404,1405, &end # # 71 ARG HG- 71 ARG HA 3.00 (# 1899:20 Unique 2.23, 2.56 A) &rst ixpk= 1899, nxpk= 20, iat= -1,1149, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1154,1155, &end # # 111 VAL MGY 71 ARG HA 6.00 (# 1900:20 Unique 5.28, 7.60 A) &rst ixpk= 1900, nxpk= 20, iat= -1,1149, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1756,1757,1758,1760,1761,1762, &end # # 74 ASP HB- 74 ASP HA 3.00 (# 1904:20 Unique 2.37, 2.82 A) &rst ixpk= 1904, nxpk= 20, iat= -1,1199, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1201,1202, &end # # 74 ASP HB+ 74 ASP HA 3.00 (# 1910:20 Unique 2.37, 2.82 A) &rst ixpk= 1910, nxpk= 20, iat= -1,1199, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1201,1202, &end # # 90 ILE HG1+ 85 ALA HA 5.00 (# 1911:20 Unique 2.06, 3.12 A) &rst ixpk= 1911, nxpk= 20, iat= -1,1367, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1439,1440, &end # # 0 AMB 20-2:1912 85 ALA HA 5.00 (# 1912:20 Single Ambig) &rst ixpk= 1912, nxpk= 20, iat= -1,1367, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1=1506,1507,1508, 283, 284, 285, 287, 288, 289, &end # # 85 ALA MB 85 ALA HA 3.00 (# 1916:20 Unique 2.27, 2.66 A) &rst ixpk= 1916, nxpk= 20, iat= -1,1367, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1=1369,1370,1371, &end # # 0 AMB 20-2:1917 85 ALA HA 5.00 (# 1917:20 Single Ambig) &rst ixpk= 1917, nxpk= 20, iat= -1,1367, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1435,1436,1437,1301,1302,1303, &end # # 90 ILE QD1 85 ALA HA 4.00 (# 1918:20 Unique 1.94, 2.89 A) &rst ixpk= 1918, nxpk= 20, iat= -1,1367, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1442,1443,1444, &end # # 101 ALA MB 101 ALA HA 3.00 (# 1924:20 Unique 2.26, 2.66 A) &rst ixpk= 1924, nxpk= 20, iat= -1,1602, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1=1604,1605,1606, &end # # 5 GLN HB+ 1 MET HA 5.00 (# 1925:20 Unique 1.94, 4.37 A) &rst ixpk= 1925, nxpk= 20, iat= -1, 6, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 90, 91, &end # # 1 MET HB+ 1 MET HA 3.00 (# 1926:20 Unique 2.38, 2.72 A) &rst ixpk= 1926, nxpk= 20, iat= -1, 6, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 8, 9, &end # # 0 AMB 20-2:1927 1 MET HA 5.00 (# 1927:20 Single Ambig) &rst ixpk= 1927, nxpk= 20, iat= -1, 6, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1= 15, 16, 17, 25, 26, &end # # 2 LYS HG- 1 MET HA 5.00 (# 1928:20 Unique 2.89, 4.49 A) &rst ixpk= 1928, nxpk= 20, iat= -1, 6, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 28, 29, &end # # 89 ASP HB- 89 ASP HA 3.00 (# 1933:20 Unique 2.44, 2.80 A) &rst ixpk= 1933, nxpk= 20, iat= -1,1419, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1421,1422, &end # # 0 AMB 20-2:1934 0 AMB 20-1:1934 3.00 (# 1934:20 Double Ambig) &rst ixpk= 1934, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1=1421,1422, 155, 156, igr2=1419,1602, &end # # 0 AMB 20-2:1935 0 AMB 20-1:1935 4.00 (# 1935:20 Double Ambig) &rst ixpk= 1935, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.48, r4= 6.98, igr1=1454,1455,1456,1635,1636,1637, igr2= 836,1419,1602, &end # # 104 ASP HB- 101 ALA HA 5.00 (# 1936:20 Unique 2.89, 3.92 A) &rst ixpk= 1936, nxpk= 20, iat= -1,1602, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1647,1648, &end # # 104 ASP HB+ 101 ALA HA 4.00 (# 1937:20 Unique 2.89, 3.92 A) &rst ixpk= 1937, nxpk= 20, iat= -1,1602, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1647,1648, &end # # 0 AMB 20-2:1941 1 MET HA 4.00 (# 1941:20 Single Ambig) &rst ixpk= 1941, nxpk= 20, iat= -1, 6, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 93, 94, 11, 12, &end # # 123 LEU MDX 1 MET HA 5.00 (# 1942:20 Unique 4.50, 6.89 A) &rst ixpk= 1942, nxpk= 20, iat= -1, 6, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1949,1950,1951,1953,1954,1955, &end # # 14 LYS HE+ 14 LYS HA 5.00 (# 1944:20 Unique 4.94, 5.40 A) &rst ixpk= 1944, nxpk= 20, iat= -1, 220, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 231, 232, &end # # 14 LYS HB+ 14 LYS HA 3.00 (# 1945:20 Unique 2.33, 2.71 A) &rst ixpk= 1945, nxpk= 20, iat= -1, 220, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 222, 223, &end # # 14 LYS HB- 14 LYS HA 3.00 (# 1946:20 Unique 2.33, 2.71 A) &rst ixpk= 1946, nxpk= 20, iat= -1, 220, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 222, 223, &end # # 14 LYS HG+ 14 LYS HA 3.00 (# 1947:20 Unique 2.36, 3.07 A) &rst ixpk= 1947, nxpk= 20, iat= -1, 220, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 225, 226, &end # # 15 ALA MB 14 LYS HA 5.00 (# 1948:20 Unique 4.61, 5.56 A) &rst ixpk= 1948, nxpk= 20, iat= -1, 220, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 244, 245, 246, &end # # 0 AMB 20-2:1949 26 LEU HA 3.00 (# 1949:20 Single Ambig) &rst ixpk= 1949, nxpk= 20, iat= -1, 417, r1= 1.30, r2= 1.80, r3= 3.92, r4= 4.42, igr1= 422, 419, 420, 419, 420, &end # # 0 AMB 20-2:1950 26 LEU HA 4.00 (# 1950:20 Single Ambig) &rst ixpk= 1950, nxpk= 20, iat= -1, 417, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 424, 425, 426, 428, 429, 430, 335, 336, 337, 339, 340, 341, &end # # 51 VAL MGY 52 ASN HA 4.00 (# 1951:20 Unique 2.92, 4.93 A) &rst ixpk= 1951, nxpk= 20, iat= -1, 836, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 824, 825, 826, 828, 829, 830, &end # # 105 ALA MB 105 ALA HA 3.00 (# 1956:20 Unique 2.27, 2.66 A) &rst ixpk= 1956, nxpk= 20, iat= -1,1657, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1=1659,1660,1661, &end # # 0 AMB 20-2:1957 0 AMB 20-1:1957 4.00 (# 1957:20 Double Ambig) &rst ixpk= 1957, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.35, r4= 6.85, igr1=1635,1636,1637,1454,1455,1456,1614,1615, igr2=1702,1419, &end # # 0 AMB 20-2:1958 0 AMB 20-1:1958 4.00 (# 1958:20 Double Ambig) &rst ixpk= 1958, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1431, 361, igr2= 836, 417, &end # # 55 ARG HB- 52 ASN HA 4.00 (# 1959:20 Unique 2.06, 3.34 A) &rst ixpk= 1959, nxpk= 20, iat= -1, 836, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 887, 888, &end # # 0 AMB 20-2:1960 52 ASN HA 6.00 (# 1960:20 Single Ambig) &rst ixpk= 1960, nxpk= 20, iat= -1, 836, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 820, 867, 868, &end # # 108 ASN HB+ 108 ASN HA 3.00 (# 1967:20 Unique 2.28, 2.75 A) &rst ixpk= 1967, nxpk= 20, iat= -1,1702, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1704,1705, &end # # 18 ASN HB- 18 ASN HA 4.00 (# 1972:20 Unique 2.30, 2.80 A) &rst ixpk= 1972, nxpk= 20, iat= -1, 295, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 297, 298, &end # # 18 ASN HB+ 18 ASN HA 3.00 (# 1973:20 Unique 2.30, 2.80 A) &rst ixpk= 1973, nxpk= 20, iat= -1, 295, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 297, 298, &end # # 52 ASN HB+ 52 ASN HA 3.00 (# 1974:20 Unique 2.28, 2.56 A) &rst ixpk= 1974, nxpk= 20, iat= -1, 836, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 838, 839, &end # # 0 AMB 20-2:1975 52 ASN HA 6.00 (# 1975:20 Single Ambig) &rst ixpk= 1975, nxpk= 20, iat= -1, 836, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 820, 867, 868, &end # # 20 GLU HG- 20 GLU HA 5.00 (# 1976:20 Unique 2.05, 3.04 A) &rst ixpk= 1976, nxpk= 20, iat= -1, 316, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 321, 322, &end # # 20 GLU HG+ 20 GLU HA 5.00 (# 1977:20 Unique 2.05, 3.04 A) &rst ixpk= 1977, nxpk= 20, iat= -1, 316, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 321, 322, &end # # 20 GLU HB- 20 GLU HA 3.00 (# 1978:20 Unique 2.40, 2.77 A) &rst ixpk= 1978, nxpk= 20, iat= -1, 316, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 318, 319, &end # # 0 AMB 20-2:1979 20 GLU HA 5.00 (# 1979:20 Single Ambig) &rst ixpk= 1979, nxpk= 20, iat= -1, 316, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 335, 336, 337, 339, 340, 341, 335, 336, 337, 339, 340, 341, &end # # 0 AMB 20-2:1980 20 GLU HA 5.00 (# 1980:20 Single Ambig) &rst ixpk= 1980, nxpk= 20, iat= -1, 316, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 254, 255,1514, &end # # 86 ALA MB 86 ALA HA 3.00 (# 1984:20 Unique 2.37, 2.66 A) &rst ixpk= 1984, nxpk= 20, iat= -1,1377, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1=1379,1380,1381, &end # # 6 PRO HD+ 5 GLN HA 3.00 (# 1986:20 Unique 2.06, 2.36 A) &rst ixpk= 1986, nxpk= 20, iat= -1, 88, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 104, 105, &end # # 6 PRO HD- 5 GLN HA 3.00 (# 1987:20 Unique 2.06, 2.36 A) &rst ixpk= 1987, nxpk= 20, iat= -1, 88, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 104, 105, &end # # 0 AMB 20-2:1988 0 AMB 20-1:1988 5.00 (# 1988:20 Double Ambig) &rst ixpk= 1988, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 93, 94, 11, 12, igr2= 88, 23, &end # # 5 GLN HB+ 5 GLN HA 3.00 (# 1989:20 Unique 2.26, 2.69 A) &rst ixpk= 1989, nxpk= 20, iat= -1, 88, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 90, 91, &end # # 5 GLN HB- 5 GLN HA 3.00 (# 1990:20 Unique 2.26, 2.69 A) &rst ixpk= 1990, nxpk= 20, iat= -1, 88, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 90, 91, &end # # 3 LEU MDX 2 LYS HA 6.00 (# 1991:20 Unique 3.39, 5.31 A) &rst ixpk= 1991, nxpk= 20, iat= -1, 23, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 52, 53, 54, 56, 57, 58, &end # # 1 MET HA 0 AMB 20-1:1997 5.00 (# 1997:20 Single Ambig) &rst ixpk= 1997, nxpk= 20, iat= 6, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 88, 23, &end # # 2 LYS HB+ 2 LYS HA 3.00 (# 1998:20 Unique 2.29, 2.48 A) &rst ixpk= 1998, nxpk= 20, iat= -1, 23, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 25, 26, &end # # 2 LYS HB- 2 LYS HA 3.00 (# 1999:20 Unique 2.29, 2.48 A) &rst ixpk= 1999, nxpk= 20, iat= -1, 23, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 25, 26, &end # # 2 LYS HG- 2 LYS HA 4.00 (# 2000:20 Unique 2.86, 3.71 A) &rst ixpk= 2000, nxpk= 20, iat= -1, 23, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 28, 29, &end # # 0 AMB 20-2:2002 2 LYS HA 4.00 (# 2002:20 Single Ambig) &rst ixpk= 2002, nxpk= 20, iat= -1, 23, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1949,1950,1951,1953,1954,1955, 52, 53, 54, 56, 57, 58, &end # # 8 PRO HD+ 7 MET HA 4.00 (# 2003:20 Unique 2.04, 2.19 A) &rst ixpk= 2003, nxpk= 20, iat= -1, 119, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 135, 136, &end # # 8 PRO HD- 7 MET HA 4.00 (# 2004:20 Unique 2.04, 2.19 A) &rst ixpk= 2004, nxpk= 20, iat= -1, 119, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 135, 136, &end # # 0 AMB 20-2:2005 7 MET HA 4.00 (# 2005:20 Single Ambig) &rst ixpk= 2005, nxpk= 20, iat= -1, 119, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 121, 122, 170, &end # # 7 MET ME 7 MET HA 4.00 (# 2006:20 Unique 3.44, 4.46 A) &rst ixpk= 2006, nxpk= 20, iat= -1, 119, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 128, 129, 130, &end # # 135 MET ME 127 GLN HA 6.00 (# 2010:20 Unique 4.45, 5.56 A) &rst ixpk= 2010, nxpk= 20, iat= -1,2022, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1=2129,2130,2131, &end # # 127 GLN HB+ 127 GLN HA 3.00 (# 2011:20 Unique 2.45, 2.84 A) &rst ixpk= 2011, nxpk= 20, iat= -1,2022, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=2024,2025, &end # # 128 ALA MB 127 GLN HA 5.00 (# 2012:20 Unique 4.02, 4.84 A) &rst ixpk= 2012, nxpk= 20, iat= -1,2022, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=2041,2042,2043, &end # # 10 LEU MDY 10 LEU HA 3.00 (# 2024:20 Unique 1.98, 3.83 A) &rst ixpk= 2024, nxpk= 20, iat= -1, 165, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 172, 173, 174, 176, 177, 178, &end # # 0 AMB 20-2:2028 10 LEU HA 5.00 (# 2028:20 Single Ambig) &rst ixpk= 2028, nxpk= 20, iat= -1, 165, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1= 188, 189, 190, 138, 139, &end # # 102 LEU MDX 10 LEU HA 3.00 (# 2029:20 Unique 1.99, 4.71 A) &rst ixpk= 2029, nxpk= 20, iat= -1, 165, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=1619,1620,1621,1623,1624,1625, &end # # 10 LEU MDX 10 LEU HA 4.00 (# 2030:20 Unique 1.98, 3.83 A) &rst ixpk= 2030, nxpk= 20, iat= -1, 165, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 172, 173, 174, 176, 177, 178, &end # # 102 LEU MDY 10 LEU HA 5.00 (# 2031:20 Unique 1.99, 4.71 A) &rst ixpk= 2031, nxpk= 20, iat= -1, 165, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1619,1620,1621,1623,1624,1625, &end # # 9 GLU HA 10 LEU HA 6.00 (# 2032:20 Unique 4.39, 4.57 A) &rst ixpk= 2032, nxpk= 20, iat= 150, 165, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 20-2:2033 47 ALA HA 4.00 (# 2033:20 Single Ambig) &rst ixpk= 2033, nxpk= 20, iat= -1, 762, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 749, 750, 791, 792, &end # # 49 PRO HB+ 47 ALA HA 6.00 (# 2035:20 Unique 6.07, 6.58 A) &rst ixpk= 2035, nxpk= 20, iat= -1, 762, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 794, 795, &end # # 0 AMB 20-2:2037 145 ALA HA 5.00 (# 2037:20 Single Ambig) &rst ixpk= 2037, nxpk= 20, iat= -1,2306, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=2287,2247, &end # # 145 ALA MB 145 ALA HA 3.00 (# 2038:20 Unique 2.27, 2.66 A) &rst ixpk= 2038, nxpk= 20, iat= -1,2306, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1=2308,2309,2310, &end # # 0 AMB 20-2:2039 145 ALA HA 6.00 (# 2039:20 Single Ambig) &rst ixpk= 2039, nxpk= 20, iat= -1,2306, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=2350,2351,2318,2319, &end # # 132 GLY HA- 47 ALA HA 5.00 (# 2040:20 Unique 2.25, 2.80 A) &rst ixpk= 2040, nxpk= 20, iat= -1, 762, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=2074,2075, &end # # 0 AMB 20-2:2041 47 ALA HA 4.00 (# 2041:20 Single Ambig) &rst ixpk= 2041, nxpk= 20, iat= -1, 762, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 805, 806, 808, 809, &end # # 47 ALA MB 47 ALA HA 3.00 (# 2042:20 Unique 2.25, 2.66 A) &rst ixpk= 2042, nxpk= 20, iat= -1, 762, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1= 764, 765, 766, &end # # 144 LEU HB+ 145 ALA HA 5.00 (# 2043:20 Unique 4.27, 4.49 A) &rst ixpk= 2043, nxpk= 20, iat= -1,2306, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=2289,2290, &end # # 144 LEU MDX 145 ALA HA 6.00 (# 2044:20 Unique 6.17, 7.18 A) &rst ixpk= 2044, nxpk= 20, iat= -1,2306, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=2294,2295,2296,2298,2299,2300, &end # # 16 TRP HB+ 15 ALA HA 5.00 (# 2056:20 Unique 4.50, 5.14 A) &rst ixpk= 2056, nxpk= 20, iat= -1, 242, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 254, 255, &end # # 15 ALA MB 15 ALA HA 3.00 (# 2060:20 Unique 2.24, 2.66 A) &rst ixpk= 2060, nxpk= 20, iat= -1, 242, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1= 244, 245, 246, &end # # 78 PRO HA 78 PRO HD+ 6.00 (# 2065:20 Unique 3.79, 3.88 A) &rst ixpk= 2065, nxpk= 20, iat=1262, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=1253,1254, &end # # 78 PRO HG+ 78 PRO HD+ 4.00 (# 2068:20 Unique 2.30, 2.59 A) &rst ixpk= 2068, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1256,1257, igr2=1253,1254, &end # # 78 PRO HG- 78 PRO HD+ 4.00 (# 2069:20 Unique 2.30, 2.59 A) &rst ixpk= 2069, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1256,1257, igr2=1253,1254, &end # # 78 PRO HB+ 78 PRO HD+ 4.00 (# 2072:20 Unique 3.53, 3.89 A) &rst ixpk= 2072, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1259,1260, igr2=1253,1254, &end # # 78 PRO HA 78 PRO HD+ 6.00 (# 2073:20 Unique 3.79, 3.88 A) &rst ixpk= 2073, nxpk= 20, iat=1262, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=1253,1254, &end # # 78 PRO HG+ 78 PRO HD- 3.00 (# 2074:20 Unique 2.30, 2.59 A) &rst ixpk= 2074, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=1256,1257, igr2=1253,1254, &end # # 8 PRO HB- 8 PRO HD+ 6.00 (# 2075:20 Unique 3.53, 3.89 A) &rst ixpk= 2075, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 141, 142, igr2= 135, 136, &end # # 0 AMB 20-2:2077 0 AMB 20-1:2077 4.00 (# 2077:20 Double Ambig) &rst ixpk= 2077, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.35, r4= 6.85, igr1= 170, 15, 16, 17, igr2= 135, 136, 135, 136, &end # # 7 MET HA 8 PRO HD- 4.00 (# 2078:20 Unique 2.04, 2.19 A) &rst ixpk= 2078, nxpk= 20, iat= 119, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 135, 136, &end # # 0 AMB 20-2:2080 8 PRO HD- 4.00 (# 2080:20 Single Ambig) &rst ixpk= 2080, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16, igr1= 170, 15, 16, 17, igr2= 135, 136, &end # # 8 PRO HG- 8 PRO HD- 4.00 (# 2081:20 Unique 2.30, 2.59 A) &rst ixpk= 2081, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 138, 139, igr2= 135, 136, &end # # 7 MET HG- 8 PRO HD- 5.00 (# 2082:20 Unique 3.78, 5.05 A) &rst ixpk= 2082, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 124, 125, igr2= 135, 136, &end # # 8 PRO HG+ 8 PRO HD- 5.00 (# 2083:20 Unique 2.30, 2.59 A) &rst ixpk= 2083, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 138, 139, igr2= 135, 136, &end # # 0 AMB 20-2:2084 0 AMB 20-1:2084 5.00 (# 2084:20 Double Ambig) &rst ixpk= 2084, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.94, r4= 8.44, igr1=1244,1245, 135, 136, igr2=1253,1254, 104, 105, &end # # 8 PRO HG- 8 PRO HD+ 4.00 (# 2085:20 Unique 2.30, 2.59 A) &rst ixpk= 2085, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 138, 139, igr2= 135, 136, &end # # 7 MET HA 8 PRO HD+ 3.00 (# 2086:20 Unique 2.04, 2.19 A) &rst ixpk= 2086, nxpk= 20, iat= 119, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2= 135, 136, &end # # 7 MET HG- 8 PRO HD+ 5.00 (# 2087:20 Unique 3.78, 5.05 A) &rst ixpk= 2087, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 124, 125, igr2= 135, 136, &end # # 8 PRO HG+ 8 PRO HD+ 5.00 (# 2088:20 Unique 2.30, 2.59 A) &rst ixpk= 2088, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 138, 139, igr2= 135, 136, &end # # 8 PRO HB- 8 PRO HD- 6.00 (# 2089:20 Unique 3.53, 3.89 A) &rst ixpk= 2089, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 141, 142, igr2= 135, 136, &end # # 5 GLN HA 6 PRO HD+ 3.00 (# 2095:20 Unique 2.06, 2.36 A) &rst ixpk= 2095, nxpk= 20, iat= 88, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2= 104, 105, &end # # 123 LEU HB- 6 PRO HD+ 6.00 (# 2097:20 Unique 3.68, 5.22 A) &rst ixpk= 2097, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=1944,1945, igr2= 104, 105, &end # # 45 LYS HD- 49 PRO HD+ 6.00 (# 2098:20 Unique 5.27, 6.38 A) &rst ixpk= 2098, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 733, 734, igr2= 788, 789, &end # # 0 AMB 20-2:2099 0 AMB 20-1:2099 5.00 (# 2099:20 Double Ambig) &rst ixpk= 2099, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.94, r4= 8.44, igr1= 808, 809, 93, 94, igr2= 788, 789, 104, 105, &end # # 5 GLN HA 6 PRO HD- 3.00 (# 2100:20 Unique 2.06, 2.36 A) &rst ixpk= 2100, nxpk= 20, iat= 88, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2= 104, 105, &end # # 48 MET HB+ 49 PRO HD+ 3.00 (# 2103:20 Unique 1.83, 2.69 A) &rst ixpk= 2103, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 774, 775, igr2= 788, 789, &end # # 49 PRO HA 49 PRO HD- 4.00 (# 2108:20 Unique 3.79, 3.88 A) &rst ixpk= 2108, nxpk= 20, iat= 797, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 788, 789, &end # # 0 AMB 20-2:2109 0 AMB 20-1:2109 4.00 (# 2109:20 Double Ambig) &rst ixpk= 2109, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.35, r4= 6.85, igr1= 747,1562,2074,2075, igr2= 788, 789,1134,1135, &end # # 30 LYS HB- 31 PRO HD- 3.00 (# 2117:20 Unique 1.85, 3.09 A) &rst ixpk= 2117, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 479, 480, igr2= 498, 499, &end # # 0 AMB 20-2:2121 0 AMB 20-1:2121 4.00 (# 2121:20 Double Ambig) &rst ixpk= 2121, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.16, r4= 8.66, igr1= 702, 703, 704, 706, 707, 708,1538,1539,1540,1542, 1543,1544,1756,1757,1758,1760,1761,1762, igr2=1767,1768,1134,1135, &end # # 92 GLN HA 0 AMB 20-1:2130 3.00 (# 2130:20 Single Ambig) &rst ixpk= 2130, nxpk= 20, iat=1464, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr2=1480,1481,1480,1481, &end # # 0 AMB 20-2:2133 31 PRO HD- 5.00 (# 2133:20 Single Ambig) &rst ixpk= 2133, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1884,1885, 482, 483, 485, 486, igr2= 498, 499, &end # # 44 CYS HA 112 PRO HD+ 6.00 (# 2137:20 Unique 4.31, 5.48 A) &rst ixpk= 2137, nxpk= 20, iat= 714, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=1767,1768, &end # # 0 AMB 20-2:2140 0 AMB 20-1:2140 3.00 (# 2140:20 Double Ambig) &rst ixpk= 2140, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.45, r4= 5.95, igr1= 479, 480,1012,1013, 501, 502, igr2= 498, 499, 498, 499, 498, 499, &end # # 30 LYS HB- 31 PRO HD+ 5.00 (# 2141:20 Unique 1.85, 3.09 A) &rst ixpk= 2141, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 479, 480, igr2= 498, 499, &end # # 0 AMB 20-2:2142 0 AMB 20-1:2142 5.00 (# 2142:20 Double Ambig) &rst ixpk= 2142, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.09, r4= 9.59, igr1=1884,1885, 482, 483, 485, 486, igr2= 498, 499, 498, 499, 498, 499, &end # # 144 LEU MDX 31 PRO HD+ 4.00 (# 2143:20 Unique 2.06, 4.50 A) &rst ixpk= 2143, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=2294,2295,2296,2298,2299,2300, igr2= 498, 499, &end # # 65 VAL HA 0 AMB 20-1:2147 6.00 (# 2147:20 Single Ambig) &rst ixpk= 2147, nxpk= 20, iat=1059, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr2=1480,1481,1480,1481, &end # # 0 AMB 20-2:2149 0 AMB 20-1:2149 4.00 (# 2149:20 Double Ambig) &rst ixpk= 2149, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.27, r4= 7.77, igr1=1486,1487,1486,1487,1486,1487, igr2=1480,1481,1480,1481,1480,1481, &end # # 0 AMB 20-2:2150 0 AMB 20-1:2150 3.00 (# 2150:20 Double Ambig) &rst ixpk= 2150, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1=1466,1467,1483,1484, igr2=1480,1481,1480,1481, &end # # 65 VAL MGX 0 AMB 20-1:2151 5.00 (# 2151:20 Single Ambig) &rst ixpk= 2151, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1=1063,1064,1065,1067,1068,1069, igr2=1480,1481,1480,1481, &end # # 0 AMB 20-2:2152 0 AMB 20-1:2152 6.00 (# 2152:20 Double Ambig) &rst ixpk= 2152, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=13.74, r4=14.24, igr1= 335, 336, 337, 339, 340, 341, 335, 336, 337, 339, 340, 341, 424, 425, 426, 428, 429, 430, igr2=1480,1481,1480,1481,1480,1481,1480,1481, &end # # 144 LEU MDX 31 PRO HD- 4.00 (# 2153:20 Unique 2.06, 4.50 A) &rst ixpk= 2153, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=2294,2295,2296,2298,2299,2300, igr2= 498, 499, &end # # 0 AMB 20-2:2155 0 AMB 20-1:2155 3.00 (# 2155:20 Double Ambig) &rst ixpk= 2155, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.45, r4= 5.95, igr1= 697, 698,1770,1771,1770,1771, igr2=1767,1768,1767,1768,1767,1768, &end # # 43 LEU MDY 112 PRO HD+ 5.00 (# 2156:20 Unique 2.53, 5.47 A) &rst ixpk= 2156, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 702, 703, 704, 706, 707, 708, igr2=1767,1768, &end # # 0 AMB 20-2:2157 0 AMB 20-1:2157 5.00 (# 2157:20 Double Ambig) &rst ixpk= 2157, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.53, r4=10.03, igr1= 702, 703, 704, 706, 707, 708,1756,1757,1758,1760, 1761,1762, igr2=1767,1768,1767,1768, &end # # 43 LEU HB+ 112 PRO HD+ 5.00 (# 2160:20 Unique 2.04, 3.86 A) &rst ixpk= 2160, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 697, 698, igr2=1767,1768, &end # # 38 SER HB- 112 PRO HD+ 5.00 (# 2161:20 Unique 4.87, 6.86 A) &rst ixpk= 2161, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 628, 629, igr2=1767,1768, &end # # 0 AMB 20-2:2163 66 ALA HA 6.00 (# 2163:20 Single Ambig) &rst ixpk= 2163, nxpk= 20, iat= -1,1075, r1= 1.30, r2= 1.80, r3= 9.42, r4= 9.92, igr1=1063,1064,1065,1067,1068,1069,1506,1507,1508, 534, 535, 536, 538, 539, 540, &end # # 66 ALA MB 66 ALA HA 3.00 (# 2164:20 Unique 2.25, 2.66 A) &rst ixpk= 2164, nxpk= 20, iat= -1,1075, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1=1077,1078,1079, &end # # 34 ILE QG2 66 ALA HA 5.00 (# 2165:20 Unique 3.64, 5.16 A) &rst ixpk= 2165, nxpk= 20, iat= -1,1075, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 550, 551, 552, &end # # 67 VAL MGX 66 ALA HA 5.00 (# 2166:20 Unique 3.22, 5.27 A) &rst ixpk= 2166, nxpk= 20, iat= -1,1075, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1089,1090,1091,1093,1094,1095, &end # # 0 AMB 20-2:2170 62 LEU HB- 5.00 (# 2170:20 Single Ambig) &rst ixpk= 2170, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 504, 505, 945, 946, igr2=1012,1013, &end # # 58 TYR HB- 62 LEU HB- 5.00 (# 2171:20 Unique 3.47, 5.46 A) &rst ixpk= 2171, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 945, 946, igr2=1012,1013, &end # # 62 LEU HG 62 LEU HB- 4.00 (# 2172:20 Unique 2.33, 2.72 A) &rst ixpk= 2172, nxpk= 20, iat=1015, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1012,1013, &end # # 62 LEU MDY 62 LEU HB- 3.00 (# 2174:20 Unique 2.01, 3.32 A) &rst ixpk= 2174, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1=1017,1018,1019,1021,1022,1023, igr2=1012,1013, &end # # 144 LEU MDY 62 LEU HB- 5.00 (# 2175:20 Unique 1.99, 4.18 A) &rst ixpk= 2175, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=2294,2295,2296,2298,2299,2300, igr2=1012,1013, &end # # 58 TYR HB- 62 LEU HB+ 5.00 (# 2176:20 Unique 3.47, 5.46 A) &rst ixpk= 2176, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 945, 946, igr2=1012,1013, &end # # 62 LEU HG 62 LEU HB+ 4.00 (# 2178:20 Unique 2.33, 2.72 A) &rst ixpk= 2178, nxpk= 20, iat=1015, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1012,1013, &end # # 62 LEU MDY 62 LEU HB+ 3.00 (# 2179:20 Unique 2.01, 3.32 A) &rst ixpk= 2179, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1=1017,1018,1019,1021,1022,1023, igr2=1012,1013, &end # # 0 AMB 20-2:2180 0 AMB 20-1:2180 5.00 (# 2180:20 Double Ambig) &rst ixpk= 2180, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.94, r4= 8.44, igr1= 504, 505, 945, 946, igr2=1012,1013,1012,1013, &end # # 144 LEU MDY 62 LEU HB+ 5.00 (# 2181:20 Unique 1.99, 4.18 A) &rst ixpk= 2181, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=2294,2295,2296,2298,2299,2300, igr2=1012,1013, &end # # 82 LYS HB+ 79 GLY HA+ 4.00 (# 2182:20 Unique 2.88, 4.41 A) &rst ixpk= 2182, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1318,1319, igr2=1268,1269, &end # # 82 LYS HB+ 79 GLY HA- 4.00 (# 2185:20 Unique 2.88, 4.41 A) &rst ixpk= 2185, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1318,1319, igr2=1268,1269, &end # # 0 AMB 20-2:2190 132 GLY HA- 5.00 (# 2190:20 Single Ambig) &rst ixpk= 2190, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 791, 792, 822, igr2=2074,2075, &end # # 49 PRO HG- 132 GLY HA+ 5.00 (# 2191:20 Unique 5.57, 6.79 A) &rst ixpk= 2191, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 791, 792, igr2=2074,2075, &end # # 129 GLY HA+ 130 GLY HA+ 6.00 (# 2196:20 Unique 4.36, 4.68 A) &rst ixpk= 2196, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=2049,2050, igr2=2056,2057, &end # # 133 MET HA 130 GLY HA+ 6.00 (# 2197:20 Unique 2.56, 4.69 A) &rst ixpk= 2197, nxpk= 20, iat=2081, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=2056,2057, &end # # 129 GLY HA+ 130 GLY HA- 6.00 (# 2201:20 Unique 4.36, 4.68 A) &rst ixpk= 2201, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=2049,2050, igr2=2056,2057, &end # # 0 AMB 20-2:2202 130 GLY HA- 5.00 (# 2202:20 Single Ambig) &rst ixpk= 2202, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.94, r4= 8.44, igr1=2083,2084,1770,1771,1770,1771, 697, 698, igr2=2056,2057, &end # # 27 ILE HG1+ 121 GLY HA- 5.00 (# 2208:20 Unique 2.40, 4.47 A) &rst ixpk= 2208, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 444, 445, igr2=1918,1919, &end # # 27 ILE QD1 121 GLY HA- 4.00 (# 2209:20 Unique 1.99, 3.59 A) &rst ixpk= 2209, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 447, 448, 449, igr2=1918,1919, &end # # 7 MET ME 121 GLY HA- 5.00 (# 2210:20 Unique 1.92, 3.44 A) &rst ixpk= 2210, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 128, 129, 130, igr2=1918,1919, &end # # 129 GLY HA+ 130 GLY HA+ 6.00 (# 2211:20 Unique 4.36, 4.68 A) &rst ixpk= 2211, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=2049,2050, igr2=2056,2057, &end # # 43 LEU HB+ 130 GLY HA+ 6.00 (# 2212:20 Unique 5.87, 6.80 A) &rst ixpk= 2212, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 697, 698, igr2=2056,2057, &end # # 0 AMB 20-2:2213 0 AMB 20-1:2213 5.00 (# 2213:20 Double Ambig) &rst ixpk= 2213, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.00, r4=10.50, igr1=2083,2084,1770,1771,1770,1771, 697, 698, igr2=2056,2057,2056,2057,2056,2057,2056,2057, &end # # 43 LEU MDY 130 GLY HA+ 5.00 (# 2214:20 Unique 4.04, 6.76 A) &rst ixpk= 2214, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 702, 703, 704, 706, 707, 708, igr2=2056,2057, &end # # 43 LEU MDX 130 GLY HA+ 5.00 (# 2215:20 Unique 4.04, 6.76 A) &rst ixpk= 2215, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 702, 703, 704, 706, 707, 708, igr2=2056,2057, &end # # 43 LEU HB+ 130 GLY HA- 6.00 (# 2217:20 Unique 5.87, 6.80 A) &rst ixpk= 2217, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 697, 698, igr2=2056,2057, &end # # 43 LEU MDY 130 GLY HA- 5.00 (# 2218:20 Unique 4.04, 6.76 A) &rst ixpk= 2218, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 702, 703, 704, 706, 707, 708, igr2=2056,2057, &end # # 43 LEU MDX 130 GLY HA- 4.00 (# 2219:20 Unique 4.04, 6.76 A) &rst ixpk= 2219, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 702, 703, 704, 706, 707, 708, igr2=2056,2057, &end # # 0 AMB 20-2:2222 0 AMB 20-1:2222 6.00 (# 2222:20 Double Ambig) &rst ixpk= 2222, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.71, r4=10.21, igr1= 438, 366, 367, igr2= 455, 456,1918,1919,1918,1919, &end # # 7 MET ME 121 GLY HA+ 4.00 (# 2225:20 Unique 1.92, 3.44 A) &rst ixpk= 2225, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 128, 129, 130, igr2=1918,1919, &end # # 27 ILE QG2 0 AMB 20-1:2226 4.00 (# 2226:20 Single Ambig) &rst ixpk= 2226, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 440, 441, 442, igr2=1918,1919, 455, 456, &end # # 27 ILE QD1 121 GLY HA+ 4.00 (# 2227:20 Unique 1.99, 3.59 A) &rst ixpk= 2227, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 447, 448, 449, igr2=1918,1919, &end # # 33 LEU HG 33 LEU HB+ 5.00 (# 2239:20 Unique 2.29, 2.70 A) &rst ixpk= 2239, nxpk= 20, iat= 532, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 529, 530, &end # # 33 LEU HG 33 LEU HB- 5.00 (# 2240:20 Unique 2.29, 2.70 A) &rst ixpk= 2240, nxpk= 20, iat= 532, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 529, 530, &end # # 101 ALA MB 12 GLY HA- 6.00 (# 2242:20 Unique 4.51, 6.68 A) &rst ixpk= 2242, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1604,1605,1606, igr2= 198, 199, &end # # 101 ALA MB 12 GLY HA+ 5.00 (# 2244:20 Unique 4.51, 6.68 A) &rst ixpk= 2244, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1604,1605,1606, igr2= 198, 199, &end # # 0 AMB 20-2:2247 0 AMB 20-1:2247 5.00 (# 2247:20 Double Ambig) &rst ixpk= 2247, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.53, r4=10.03, igr1=1017,1018,1019,1021,1022,1023,2221,2222,2223,2225, 2226,2227, igr2= 529, 530, 529, 530, &end # # 62 LEU MDY 33 LEU HB+ 6.00 (# 2248:20 Unique 1.97, 3.84 A) &rst ixpk= 2248, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1=1017,1018,1019,1021,1022,1023, igr2= 529, 530, &end # # 0 AMB 20-2:2250 0 AMB 20-1:2250 4.00 (# 2250:20 Double Ambig) &rst ixpk= 2250, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.63, r4= 8.13, igr1= 534, 535, 536, 538, 539, 540,1047,1048,1049,1051, 1052,1053, igr2= 529, 530, 529, 530, &end # # 33 LEU MDX 33 LEU HB+ 4.00 (# 2251:20 Unique 2.11, 3.34 A) &rst ixpk= 2251, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 534, 535, 536, 538, 539, 540, igr2= 529, 530, &end # # 0 AMB 20-2:2252 0 AMB 20-1:2252 5.00 (# 2252:20 Double Ambig) &rst ixpk= 2252, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.53, r4=10.03, igr1=1017,1018,1019,1021,1022,1023,2221,2222,2223,2225, 2226,2227, igr2= 529, 530, 529, 530, &end # # 0 AMB 20-2:2259 33 LEU HB- 4.00 (# 2259:20 Single Ambig) &rst ixpk= 2259, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.79, r4= 7.29, igr1= 534, 535, 536, 538, 539, 540,1047,1048,1049,1051, 1052,1053, igr2= 529, 530, &end # # 33 LEU MDX 33 LEU HB- 4.00 (# 2260:20 Unique 2.11, 3.34 A) &rst ixpk= 2260, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 534, 535, 536, 538, 539, 540, igr2= 529, 530, &end # # 0 AMB 20-2:2261 33 LEU HB- 4.00 (# 2261:20 Single Ambig) &rst ixpk= 2261, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.79, r4= 7.29, igr1=1017,1018,1019,1021,1022,1023,2221,2222,2223,2225, 2226,2227, igr2= 529, 530, &end # # 0 AMB 20-2:2266 0 AMB 20-1:2266 6.00 (# 2266:20 Double Ambig) &rst ixpk= 2266, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.89, r4=10.39, igr1= 697, 698,2041,2042,2043, igr2=2049,2050,2049,2050, &end # # 0 AMB 20-2:2268 0 AMB 20-1:2268 6.00 (# 2268:20 Double Ambig) &rst ixpk= 2268, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.89, r4=10.39, igr1= 697, 698,2041,2042,2043, igr2=2049,2050,2049,2050, &end # # 0 AMB 20-2:2273 129 GLY HA- 5.00 (# 2273:20 Single Ambig) &rst ixpk= 2273, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.34, r4= 7.84, igr1= 697, 698,2041,2042,2043, igr2=2049,2050, &end # # 0 AMB 20-2:2280 0 AMB 20-1:2280 6.00 (# 2280:20 Double Ambig) &rst ixpk= 2280, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.52, r4=10.02, igr1=1770,1771, 697, 698, igr2=2049,2050,2049,2050, &end # # 0 AMB 20-2:2283 129 GLY HA- 5.00 (# 2283:20 Single Ambig) &rst ixpk= 2283, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1770,1771,1770,1771, 697, 698, igr2=2049,2050, &end # # 0 AMB 20-2:2289 17 LEU HB- 3.00 (# 2289:20 Single Ambig) &rst ixpk= 2289, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1= 283, 284, 285, 287, 288, 289,1506,1507,1508, igr2= 278, 279, &end # # 17 LEU MDX 17 LEU HB- 4.00 (# 2290:20 Unique 2.11, 3.44 A) &rst ixpk= 2290, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 283, 284, 285, 287, 288, 289, igr2= 278, 279, &end # # 0 AMB 20-2:2291 0 AMB 20-1:2291 3.00 (# 2291:20 Double Ambig) &rst ixpk= 2291, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.45, r4= 5.95, igr1= 283, 284, 285, 287, 288, 289,1506,1507,1508, igr2= 278, 279, 278, 279, &end # # 0 AMB 20-2:2292 0 AMB 20-1:2292 4.00 (# 2292:20 Double Ambig) &rst ixpk= 2292, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.13, r4= 7.63, igr1= 283, 284, 285, 287, 288, 289,1503,1504, igr2= 278, 279, 278, 279, &end # # 71 ARG HA 71 ARG HD- 4.00 (# 2293:20 Unique 2.34, 4.31 A) &rst ixpk= 2293, nxpk= 20, iat=1149, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1157,1158, &end # # 0 AMB 20-2:2294 71 ARG HD- 4.00 (# 2294:20 Single Ambig) &rst ixpk= 2294, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16, igr1= 628, 629,1134,1135, igr2=1157,1158, &end # # 111 VAL MGX 71 ARG HD- 4.00 (# 2295:20 Unique 2.17, 5.30 A) &rst ixpk= 2295, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1756,1757,1758,1760,1761,1762, igr2=1157,1158, &end # # 139 ARG HD+ 142 ARG HD+ 5.00 (# 2312:20 Unique 3.84, 6.34 A) &rst ixpk= 2312, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=2201,2202, igr2=2255,2256, &end # # 0 AMB 20-2:2313 0 AMB 20-1:2313 4.00 (# 2313:20 Double Ambig) &rst ixpk= 2313, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16, igr1=2316,2306, igr2=2255,2256,2255,2256, &end # # 146 GLU HG- 142 ARG HD+ 5.00 (# 2314:20 Unique 2.00, 3.58 A) &rst ixpk= 2314, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=2321,2322, igr2=2255,2256, &end # # 71 ARG HB+ 71 ARG HD- 3.00 (# 2315:20 Unique 2.13, 2.94 A) &rst ixpk= 2315, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=1151,1152, igr2=1157,1158, &end # # 113 ALA MB 126 PHE HB- 5.00 (# 2324:20 Unique 5.70, 7.29 A) &rst ixpk= 2324, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1784,1785,1786, igr2=2004,2005, &end # # 3 LEU MDX 126 PHE HB- 6.00 (# 2325:20 Unique 2.74, 6.48 A) &rst ixpk= 2325, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 52, 53, 54, 56, 57, 58, igr2=2004,2005, &end # # 142 ARG HA 142 ARG HD+ 3.00 (# 2328:20 Unique 1.96, 2.80 A) &rst ixpk= 2328, nxpk= 20, iat=2247, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2=2255,2256, &end # # 0 AMB 20-2:2329 0 AMB 20-1:2329 4.00 (# 2329:20 Double Ambig) &rst ixpk= 2329, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.13, r4= 7.63, igr1=2271, 385, 150, 361, igr2=2255,2256, 369, 370, 369, 370, 369, 370, &end # # 142 ARG HB+ 142 ARG HD+ 3.00 (# 2331:20 Unique 2.24, 3.36 A) &rst ixpk= 2331, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=2249,2250, igr2=2255,2256, &end # # 0 AMB 20-2:2332 0 AMB 20-1:2332 3.00 (# 2332:20 Double Ambig) &rst ixpk= 2332, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.45, r4= 5.95, igr1=2252,2253,2252,2253, 366, 367, igr2=2255,2256,2255,2256, 369, 370, &end # # 0 AMB 20-2:2337 126 PHE HB- 4.00 (# 2337:20 Single Ambig) &rst ixpk= 2337, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.79, r4= 7.29, igr1= 52, 53, 54, 56, 57, 58,1949,1950,1951,1953, 1954,1955, igr2=2004,2005, &end # # 123 LEU MDY 126 PHE HB- 5.00 (# 2338:20 Unique 2.75, 4.59 A) &rst ixpk= 2338, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1949,1950,1951,1953,1954,1955, igr2=2004,2005, &end # # 0 AMB 20-2:2341 0 AMB 20-1:2341 4.00 (# 2341:20 Double Ambig) &rst ixpk= 2341, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.63, r4= 8.13, igr1= 52, 53, 54, 56, 57, 58,1949,1950,1951,1953, 1954,1955, igr2=2004,2005,2004,2005, &end # # 123 LEU MDY 126 PHE HB+ 5.00 (# 2342:20 Unique 2.75, 4.59 A) &rst ixpk= 2342, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1949,1950,1951,1953,1954,1955, igr2=2004,2005, &end # # 72 SER HB- 76 LEU HB+ 5.00 (# 2351:20 Unique 5.03, 6.54 A) &rst ixpk= 2351, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1175,1176, igr2=1225,1226, &end # # 76 LEU MDY 76 LEU HB+ 3.00 (# 2353:20 Unique 2.15, 3.33 A) &rst ixpk= 2353, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1=1230,1231,1232,1234,1235,1236, igr2=1225,1226, &end # # 76 LEU MDX 76 LEU HB+ 4.00 (# 2354:20 Unique 2.15, 3.33 A) &rst ixpk= 2354, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1230,1231,1232,1234,1235,1236, igr2=1225,1226, &end # # 72 SER HB- 76 LEU HB- 5.00 (# 2355:20 Unique 5.03, 6.54 A) &rst ixpk= 2355, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1175,1176, igr2=1225,1226, &end # # 76 LEU MDY 76 LEU HB- 3.00 (# 2357:20 Unique 2.15, 3.33 A) &rst ixpk= 2357, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1=1230,1231,1232,1234,1235,1236, igr2=1225,1226, &end # # 4 ARG HA 0 AMB 20-1:2358 4.00 (# 2358:20 Single Ambig) &rst ixpk= 2358, nxpk= 20, iat= 64, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr2= 72, 73, 72, 73, &end # # 4 ARG HB- 0 AMB 20-1:2359 4.00 (# 2359:20 Single Ambig) &rst ixpk= 2359, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16, igr1= 66, 67, igr2= 72, 73, 72, 73, &end # # 0 AMB 20-2:2360 0 AMB 20-1:2360 3.00 (# 2360:20 Double Ambig) &rst ixpk= 2360, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1= 66, 67, 66, 67, igr2= 72, 73, 72, 73, &end # # 4 ARG HG- 0 AMB 20-1:2361 3.00 (# 2361:20 Single Ambig) &rst ixpk= 2361, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 69, 70, igr2= 72, 73, 72, 73, &end # # 0 AMB 20-2:2362 0 AMB 20-1:2362 3.00 (# 2362:20 Double Ambig) &rst ixpk= 2362, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1= 69, 70, 69, 70, igr2= 72, 73, 72, 73, &end # # 4 ARG HA 4 ARG HD- 5.00 (# 2363:20 Unique 3.19, 4.28 A) &rst ixpk= 2363, nxpk= 20, iat= 64, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 72, 73, &end # # 4 ARG HB- 4 ARG HD- 4.00 (# 2364:20 Unique 2.08, 3.02 A) &rst ixpk= 2364, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 66, 67, igr2= 72, 73, &end # # 4 ARG HB+ 4 ARG HD- 3.00 (# 2365:20 Unique 2.08, 3.02 A) &rst ixpk= 2365, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 66, 67, igr2= 72, 73, &end # # 80 LYS HB- 77 ASP HB- 4.00 (# 2376:20 Unique 2.07, 4.33 A) &rst ixpk= 2376, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1277,1278, igr2=1244,1245, &end # # 111 VAL MGX 36 PHE HB+ 5.00 (# 2382:20 Unique 1.96, 4.33 A) &rst ixpk= 2382, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1756,1757,1758,1760,1761,1762, igr2= 584, 585, &end # # 57 LYS HG- 57 LYS HE+ 4.00 (# 2385:20 Unique 2.05, 3.38 A) &rst ixpk= 2385, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 926, 927, igr2= 932, 933, &end # # 39 ILE QG2 75 ASP HB- 6.00 (# 2386:20 Unique 2.67, 5.33 A) &rst ixpk= 2386, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 641, 642, 643, igr2=1213,1214, &end # # 80 LYS HE- 77 ASP HB+ 3.00 (# 2387:20 Unique 2.00, 3.78 A) &rst ixpk= 2387, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=1286,1287, igr2=1244,1245, &end # # 111 VAL MGX 36 PHE HB- 4.00 (# 2388:20 Unique 1.96, 4.33 A) &rst ixpk= 2388, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1756,1757,1758,1760,1761,1762, igr2= 584, 585, &end # # 102 LEU MDY 102 LEU HB- 5.00 (# 2395:20 Unique 1.95, 3.31 A) &rst ixpk= 2395, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1619,1620,1621,1623,1624,1625, igr2=1614,1615, &end # # 102 LEU MDX 102 LEU HB+ 6.00 (# 2396:20 Unique 1.95, 3.31 A) &rst ixpk= 2396, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1=1619,1620,1621,1623,1624,1625, igr2=1614,1615, &end # # 70 PRO HA 75 ASP HB+ 5.00 (# 2403:20 Unique 1.95, 2.75 A) &rst ixpk= 2403, nxpk= 20, iat=1143, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1213,1214, &end # # 77 ASP HB+ 80 LYS HE- 3.00 (# 2405:20 Unique 2.00, 3.78 A) &rst ixpk= 2405, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=1244,1245, igr2=1286,1287, &end # # 118 ASP HA 117 PHE HB+ 5.00 (# 2406:20 Unique 4.98, 5.23 A) &rst ixpk= 2406, nxpk= 20, iat=1870, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1852,1853, &end # # 70 PRO HA 75 ASP HB- 4.00 (# 2407:20 Unique 1.95, 2.75 A) &rst ixpk= 2407, nxpk= 20, iat=1143, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1213,1214, &end # # 70 PRO HB- 75 ASP HB- 5.00 (# 2409:20 Unique 3.41, 4.87 A) &rst ixpk= 2409, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1140,1141, igr2=1213,1214, &end # # 0 AMB 20-2:2410 0 AMB 20-1:2410 4.00 (# 2410:20 Double Ambig) &rst ixpk= 2410, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.35, r4= 6.85, igr1=1930,1931,1927,1928, igr2=1852,1853,1852,1853, &end # # 0 AMB 20-2:2411 0 AMB 20-1:2411 4.00 (# 2411:20 Double Ambig) &rst ixpk= 2411, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.63, r4= 8.13, igr1=1140,1141, 554, 555, 504, 505,1123,1124, igr2=1213,1214,1852,1853,1852,1853, &end # # 39 ILE HG1+ 75 ASP HB- 4.00 (# 2412:20 Unique 1.97, 3.81 A) &rst ixpk= 2412, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 645, 646, igr2=1213,1214, &end # # 0 AMB 20-2:2413 75 ASP HB- 5.00 (# 2413:20 Single Ambig) &rst ixpk= 2413, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 648, 649, 650,1538,1539,1540,1542,1543,1544, igr2=1213,1214, &end # # 80 LYS HB- 77 ASP HB+ 5.00 (# 2415:20 Unique 2.07, 4.33 A) &rst ixpk= 2415, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1277,1278, igr2=1244,1245, &end # # 80 LYS HD- 77 ASP HB+ 3.00 (# 2416:20 Unique 1.96, 3.06 A) &rst ixpk= 2416, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=1283,1284, igr2=1244,1245, &end # # 0 AMB 20-2:2417 0 AMB 20-1:2417 4.00 (# 2417:20 Double Ambig) &rst ixpk= 2417, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.59, r4= 7.09, igr1=1283,1284,1784,1785,1786, igr2=1244,1245, 584, 585, &end # # 81 ILE HB 77 ASP HB- 6.00 (# 2419:20 Unique 5.20, 6.46 A) &rst ixpk= 2419, nxpk= 20, iat=1299, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=1244,1245, &end # # 144 LEU HG 144 LEU HB+ 3.00 (# 2425:20 Unique 2.52, 2.80 A) &rst ixpk= 2425, nxpk= 20, iat=2292, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2=2289,2290, &end # # 102 LEU HG 102 LEU HB- 5.00 (# 2439:20 Unique 2.23, 2.75 A) &rst ixpk= 2439, nxpk= 20, iat=1617, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1614,1615, &end # # 102 LEU MDX 102 LEU HB- 5.00 (# 2440:20 Unique 1.95, 3.31 A) &rst ixpk= 2440, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1619,1620,1621,1623,1624,1625, igr2=1614,1615, &end # # 102 LEU MDY 102 LEU HB+ 5.00 (# 2441:20 Unique 1.95, 3.31 A) &rst ixpk= 2441, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1619,1620,1621,1623,1624,1625, igr2=1614,1615, &end # # 0 AMB 20-2:2448 0 AMB 20-1:2448 4.00 (# 2448:20 Double Ambig) &rst ixpk= 2448, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.35, r4= 6.85, igr1=1253,1254, 716, 717, igr2= 231, 232, 736, 737, &end # # 96 VAL MGX 14 LYS HE+ 3.00 (# 2449:20 Unique 2.03, 5.01 A) &rst ixpk= 2449, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1=1538,1539,1540,1542,1543,1544, igr2= 231, 232, &end # # 0 AMB 20-2:2454 0 AMB 20-1:2454 4.00 (# 2454:20 Double Ambig) &rst ixpk= 2454, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.35, r4= 6.85, igr1=1253,1254, 716, 717, igr2= 231, 232, 736, 737, &end # # 0 AMB 20-2:2456 0 AMB 20-1:2456 6.00 (# 2456:20 Double Ambig) &rst ixpk= 2456, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.52, r4=10.02, igr1= 669, 670, 777, 778, igr2= 736, 737, 736, 737, &end # # 53 GLU HG- 57 LYS HE+ 4.00 (# 2457:20 Unique 1.99, 3.60 A) &rst ixpk= 2457, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 855, 856, igr2= 932, 933, &end # # 0 AMB 20-2:2458 0 AMB 20-1:2458 4.00 (# 2458:20 Double Ambig) &rst ixpk= 2458, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 852, 853, 639, igr2= 932, 933, 736, 737, &end # # 0 AMB 20-2:2459 0 AMB 20-1:2459 3.00 (# 2459:20 Double Ambig) &rst ixpk= 2459, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1=1256,1257,1277,1278, igr2= 231, 232,1286,1287, &end # # 0 AMB 20-2:2460 0 AMB 20-1:2460 3.00 (# 2460:20 Double Ambig) &rst ixpk= 2460, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.45, r4= 5.95, igr1= 923, 924,1283,1284, 733, 734, igr2= 932, 933,1286,1287, 736, 737, &end # # 0 AMB 20-2:2461 0 AMB 20-1:2461 3.00 (# 2461:20 Double Ambig) &rst ixpk= 2461, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1= 923, 924, 929, 930, igr2= 932, 933, 932, 933, &end # # 57 LYS HG- 57 LYS HE+ 4.00 (# 2462:20 Unique 2.05, 3.38 A) &rst ixpk= 2462, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 926, 927, igr2= 932, 933, &end # # 0 AMB 20-2:2463 0 AMB 20-1:2463 3.00 (# 2463:20 Double Ambig) &rst ixpk= 2463, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.45, r4= 5.95, igr1=1538,1539,1540,1542,1543,1544, 648, 649, 650, igr2= 231, 232,1286,1287, &end # # 0 AMB 20-2:2464 0 AMB 20-1:2464 3.00 (# 2464:20 Double Ambig) &rst ixpk= 2464, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1=1904, 462, igr2=1893,1894,1893,1894, &end # # 0 AMB 20-2:2465 0 AMB 20-1:2465 5.00 (# 2465:20 Double Ambig) &rst ixpk= 2465, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.94, r4= 8.44, igr1= 777, 778, 887, 888, igr2= 736, 737, 932, 933, &end # # 0 AMB 20-2:2466 0 AMB 20-1:2466 6.00 (# 2466:20 Double Ambig) &rst ixpk= 2466, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.19, r4=10.69, igr1= 467, 468, 998, 999, igr2= 488, 489,1893,1894, 488, 489, &end # # 0 AMB 20-2:2467 0 AMB 20-1:2467 4.00 (# 2467:20 Double Ambig) &rst ixpk= 2467, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.35, r4= 6.85, igr1= 467, 468,2161,2162, igr2= 488, 489, 932, 933, &end # # 119 LYS HG- 119 LYS HE+ 3.00 (# 2468:20 Unique 2.01, 3.10 A) &rst ixpk= 2468, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=1887,1888, igr2=1893,1894, &end # # 0 AMB 20-2:2470 0 AMB 20-1:2470 3.00 (# 2470:20 Double Ambig) &rst ixpk= 2470, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1=2179,2180,1884,1885, igr2=2182,2183,1893,1894, &end # # 0 AMB 20-2:2472 0 AMB 20-1:2472 4.00 (# 2472:20 Double Ambig) &rst ixpk= 2472, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.47, r4= 8.97, igr1= 557, 558, 559,1838,1839,1840,1842,1843,1844,1838, 1839,1840,1842,1843,1844, igr2=1852,1853,1852,1853,1852,1853, &end # # 54 PHE HA 57 LYS HE- 6.00 (# 2473:20 Unique 2.06, 3.27 A) &rst ixpk= 2473, nxpk= 20, iat= 865, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 932, 933, &end # # 53 GLU HG+ 57 LYS HE- 5.00 (# 2474:20 Unique 1.99, 3.60 A) &rst ixpk= 2474, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 855, 856, igr2= 932, 933, &end # # 112 PRO HD+ 43 LEU HB- 5.00 (# 2481:20 Unique 2.04, 3.86 A) &rst ixpk= 2481, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1767,1768, igr2= 697, 698, &end # # 0 AMB 20-2:2482 0 AMB 20-1:2482 3.00 (# 2482:20 Double Ambig) &rst ixpk= 2482, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.20, r4= 5.70, igr1= 702, 703, 704, 706, 707, 708,1499,1500,1501, igr2= 697, 698,1497, &end # # 65 VAL MGX 0 AMB 20-1:2483 4.00 (# 2483:20 Single Ambig) &rst ixpk= 2483, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.79, r4= 7.29, igr1=1063,1064,1065,1067,1068,1069, igr2= 419, 420, 419, 420, &end # # 141 ASN HA 144 LEU HB- 4.00 (# 2487:20 Unique 2.59, 3.72 A) &rst ixpk= 2487, nxpk= 20, iat=2233, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=2289,2290, &end # # 144 LEU MDX 144 LEU HB- 3.00 (# 2488:20 Unique 2.02, 3.28 A) &rst ixpk= 2488, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1=2294,2295,2296,2298,2299,2300, igr2=2289,2290, &end # # 112 PRO HD+ 43 LEU HB+ 5.00 (# 2489:20 Unique 2.04, 3.86 A) &rst ixpk= 2489, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1767,1768, igr2= 697, 698, &end # # 102 LEU HA 102 LEU HB- 5.00 (# 2491:20 Unique 2.32, 2.63 A) &rst ixpk= 2491, nxpk= 20, iat=1612, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1614,1615, &end # # 0 AMB 20-2:2499 117 PHE HB- 6.00 (# 2499:20 Single Ambig) &rst ixpk= 2499, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.90, r4=11.40, igr1= 557, 558, 559, 440, 441, 442,1949,1950,1951,1953, 1954,1955,1838,1839,1840,1842,1843,1844, igr2=1852,1853, &end # # 138 LYS HA 138 LYS HE+ 5.00 (# 2501:20 Unique 2.00, 4.07 A) &rst ixpk= 2501, nxpk= 20, iat=2171, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=2182,2183, &end # # 0 AMB 20-2:2502 0 AMB 20-1:2502 3.00 (# 2502:20 Double Ambig) &rst ixpk= 2502, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.46, r4= 6.96, igr1= 464, 465,2129,2130,2131,2158,2159, 639,2158,2159, igr2= 488, 489,2201,2202,2182,2183, 736, 737,2109,2110, &end # # 0 AMB 20-2:2503 0 AMB 20-1:2503 3.00 (# 2503:20 Double Ambig) &rst ixpk= 2503, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1=2176,2177,2198,2199, igr2=2182,2183,2201,2202, &end # # 39 ILE HA 45 LYS HE- 4.00 (# 2504:20 Unique 1.91, 2.74 A) &rst ixpk= 2504, nxpk= 20, iat= 637, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 736, 737, &end # # 0 AMB 20-2:2506 0 AMB 20-1:2506 3.00 (# 2506:20 Double Ambig) &rst ixpk= 2506, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.45, r4= 5.95, igr1=2173,2174, 464, 465, 479, 480, igr2=2182,2183, 488, 489, 488, 489, &end # # 146 GLU HG+ 139 ARG HD- 6.00 (# 2507:20 Unique 6.07, 7.83 A) &rst ixpk= 2507, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=2321,2322, igr2=2201,2202, &end # # 0 AMB 20-2:2509 0 AMB 20-1:2509 6.00 (# 2509:20 Double Ambig) &rst ixpk= 2509, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 436,1918,1919, igr2=1893,1894,1872,1873, &end # # 116 VAL MGY 139 ARG HD+ 4.00 (# 2510:20 Unique 2.80, 6.02 A) &rst ixpk= 2510, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1838,1839,1840,1842,1843,1844, igr2=2201,2202, &end # # 0 AMB 20-2:2511 0 AMB 20-1:2511 3.00 (# 2511:20 Double Ambig) &rst ixpk= 2511, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.72, r4= 6.22, igr1= 923, 924,2106,2107, 929, 930,2198,2199, igr2= 932, 933,2109,2110,2201,2202, &end # # 57 LYS HG- 57 LYS HE- 3.00 (# 2512:20 Unique 2.05, 3.38 A) &rst ixpk= 2512, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 926, 927, igr2= 932, 933, &end # # 57 LYS HG+ 57 LYS HE- 3.00 (# 2513:20 Unique 2.05, 3.38 A) &rst ixpk= 2513, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 926, 927, igr2= 932, 933, &end # # 66 ALA MB 94 ILE HB 5.00 (# 2517:20 Unique 3.92, 5.48 A) &rst ixpk= 2517, nxpk= 20, iat= -1,1497, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1077,1078,1079, &end # # 0 AMB 20-2:2519 0 AMB 20-1:2519 3.00 (# 2519:20 Double Ambig) &rst ixpk= 2519, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1=2287, 695, igr2=2289,2290, 697, 698, &end # # 144 LEU MDY 144 LEU HB+ 4.00 (# 2520:20 Unique 2.02, 3.28 A) &rst ixpk= 2520, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=2294,2295,2296,2298,2299,2300, igr2=2289,2290, &end # # 141 ASN HA 144 LEU HB+ 4.00 (# 2521:20 Unique 2.59, 3.72 A) &rst ixpk= 2521, nxpk= 20, iat=2233, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=2289,2290, &end # # 144 LEU HA 144 LEU HB- 4.00 (# 2526:20 Unique 2.37, 2.73 A) &rst ixpk= 2526, nxpk= 20, iat=2287, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=2289,2290, &end # # 144 LEU MDY 144 LEU HB- 4.00 (# 2528:20 Unique 2.02, 3.28 A) &rst ixpk= 2528, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=2294,2295,2296,2298,2299,2300, igr2=2289,2290, &end # # 141 ASN HB+ 144 LEU HB- 5.00 (# 2529:20 Unique 4.27, 5.66 A) &rst ixpk= 2529, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=2235,2236, igr2=2289,2290, &end # # 0 AMB 20-2:2531 0 AMB 20-1:2531 4.00 (# 2531:20 Double Ambig) &rst ixpk= 2531, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 695,2074,2075, igr2= 697, 698, 697, 698, &end # # 43 LEU MDX 43 LEU HB+ 4.00 (# 2533:20 Unique 1.98, 3.32 A) &rst ixpk= 2533, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 702, 703, 704, 706, 707, 708, igr2= 697, 698, &end # # 128 ALA MB 110 TYR HB- 4.00 (# 2537:20 Unique 2.60, 4.13 A) &rst ixpk= 2537, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=2041,2042,2043, igr2=1733,1734, &end # # 74 ASP HB- 45 LYS HE- 6.00 (# 2540:20 Unique 6.15, 7.55 A) &rst ixpk= 2540, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=1201,1202, igr2= 736, 737, &end # # 0 AMB 20-2:2546 144 LEU HB- 6.00 (# 2546:20 Single Ambig) &rst ixpk= 2546, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.19, r4=10.69, igr1=2275,2276,2277,2279,2280,2281,2275,2276,2277,2279, 2280,2281, igr2=2289,2290, &end # # 43 LEU MDY 43 LEU HB+ 4.00 (# 2547:20 Unique 1.98, 3.32 A) &rst ixpk= 2547, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 702, 703, 704, 706, 707, 708, igr2= 697, 698, &end # # 124 ARG HG+ 118 ASP HB- 6.00 (# 2548:20 Unique 2.68, 4.29 A) &rst ixpk= 2548, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=1966,1967, igr2=1872,1873, &end # # 0 AMB 20-2:2550 118 ASP HB- 5.00 (# 2550:20 Single Ambig) &rst ixpk= 2550, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1=1927,1928,1966,1967, igr2=1872,1873, &end # # 139 ARG HA 139 ARG HD- 3.00 (# 2556:20 Unique 1.95, 2.73 A) &rst ixpk= 2556, nxpk= 20, iat=2193, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2=2201,2202, &end # # 137 GLU HA 134 LYS HE+ 6.00 (# 2557:20 Unique 5.73, 6.74 A) &rst ixpk= 2557, nxpk= 20, iat=2156, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=2109,2110, &end # # 134 LYS HD+ 134 LYS HE+ 5.00 (# 2558:20 Unique 2.27, 2.73 A) &rst ixpk= 2558, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=2106,2107, igr2=2109,2110, &end # # 139 ARG HA 139 ARG HD+ 4.00 (# 2559:20 Unique 1.95, 2.73 A) &rst ixpk= 2559, nxpk= 20, iat=2193, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=2201,2202, &end # # 0 AMB 20-2:2561 0 AMB 20-1:2561 4.00 (# 2561:20 Double Ambig) &rst ixpk= 2561, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.00, r4= 8.50, igr1=2249,2250,2161,2162,2173,2174,2024,2025, igr2=2201,2202,2109,2110,2201,2202,2201,2202, &end # # 0 AMB 20-2:2562 0 AMB 20-1:2562 6.00 (# 2562:20 Double Ambig) &rst ixpk= 2562, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1=2142,2139,2140, igr2=2201,2202,2201,2202, &end # # 27 ILE QG2 0 AMB 20-1:2564 5.00 (# 2564:20 Single Ambig) &rst ixpk= 2564, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 440, 441, 442, igr2=1893,1894,1872,1873, &end # # 124 ARG HD- 3 LEU HB+ 6.00 (# 2566:20 Unique 4.64, 7.30 A) &rst ixpk= 2566, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=1969,1970, igr2= 47, 48, &end # # 3 LEU MDY 3 LEU HB+ 3.00 (# 2567:20 Unique 2.18, 3.32 A) &rst ixpk= 2567, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1= 52, 53, 54, 56, 57, 58, igr2= 47, 48, &end # # 118 ASP HA 118 ASP HB- 4.00 (# 2569:20 Unique 2.30, 2.80 A) &rst ixpk= 2569, nxpk= 20, iat=1870, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1872,1873, &end # # 0 AMB 20-2:2570 118 ASP HB- 5.00 (# 2570:20 Single Ambig) &rst ixpk= 2570, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1=2275,2276,2277,2279,2280,2281,2275,2276,2277,2279, 2280,2281, igr2=1872,1873, &end # # 0 AMB 20-2:2573 0 AMB 20-1:2573 4.00 (# 2573:20 Double Ambig) &rst ixpk= 2573, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.13, r4= 7.63, igr1=2144,2145,2146,2148,2149,2150,2106,2107, igr2=1794,1795,2109,2110, &end # # 111 VAL MGY 110 TYR HB+ 6.00 (# 2574:20 Unique 3.85, 6.59 A) &rst ixpk= 2574, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1=1756,1757,1758,1760,1761,1762, igr2=1733,1734, &end # # 123 LEU MDY 115 TYR HB+ 5.00 (# 2578:20 Unique 1.99, 5.02 A) &rst ixpk= 2578, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1949,1950,1951,1953,1954,1955, igr2=1815,1816, &end # # 136 LEU HG 114 TYR HB- 4.00 (# 2580:20 Unique 1.93, 3.74 A) &rst ixpk= 2580, nxpk= 20, iat=2142, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1794,1795, &end # # 0 AMB 20-2:2581 0 AMB 20-1:2581 6.00 (# 2581:20 Double Ambig) &rst ixpk= 2581, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.46, r4=10.96, igr1=2142, 534, 535, 536, 538, 539, 540, igr2=1794,1795,1794,1795, &end # # 3 LEU HA 3 LEU HB+ 4.00 (# 2584:20 Unique 2.25, 2.67 A) &rst ixpk= 2584, nxpk= 20, iat= 45, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 47, 48, &end # # 3 LEU MDX 3 LEU HB+ 3.00 (# 2586:20 Unique 2.18, 3.32 A) &rst ixpk= 2586, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1= 52, 53, 54, 56, 57, 58, igr2= 47, 48, &end # # 3 LEU HA 3 LEU HB- 4.00 (# 2587:20 Unique 2.25, 2.67 A) &rst ixpk= 2587, nxpk= 20, iat= 45, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 47, 48, &end # # 3 LEU MDX 3 LEU HB- 3.00 (# 2589:20 Unique 2.18, 3.32 A) &rst ixpk= 2589, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1= 52, 53, 54, 56, 57, 58, igr2= 47, 48, &end # # 3 LEU MDY 3 LEU HB- 3.00 (# 2590:20 Unique 2.18, 3.32 A) &rst ixpk= 2590, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1= 52, 53, 54, 56, 57, 58, igr2= 47, 48, &end # # 123 LEU MDY 115 TYR HB- 5.00 (# 2591:20 Unique 1.99, 5.02 A) &rst ixpk= 2591, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1949,1950,1951,1953,1954,1955, igr2=1815,1816, &end # # 0 AMB 20-2:2600 0 AMB 20-1:2600 5.00 (# 2600:20 Double Ambig) &rst ixpk= 2600, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.53, r4=10.03, igr1=1838,1839,1840,1842,1843,1844,1838,1839,1840,1842, 1843,1844, igr2=1794,1795,1794,1795, &end # # 4 ARG HG- 3 LEU HB- 4.00 (# 2601:20 Unique 2.31, 3.84 A) &rst ixpk= 2601, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 69, 70, igr2= 47, 48, &end # # 126 PHE HB+ 115 TYR HB+ 6.00 (# 2607:20 Unique 3.37, 4.90 A) &rst ixpk= 2607, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=2004,2005, igr2=1815,1816, &end # # 34 ILE HB 115 TYR HB+ 6.00 (# 2608:20 Unique 2.17, 3.20 A) &rst ixpk= 2608, nxpk= 20, iat= 548, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=1815,1816, &end # # 123 LEU MDY 115 TYR HB+ 5.00 (# 2609:20 Unique 1.99, 5.02 A) &rst ixpk= 2609, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1949,1950,1951,1953,1954,1955, igr2=1815,1816, &end # # 113 ALA MB 114 TYR HB+ 6.00 (# 2615:20 Unique 5.07, 6.39 A) &rst ixpk= 2615, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1784,1785,1786, igr2=1794,1795, &end # # 123 LEU HG 123 LEU HB+ 4.00 (# 2617:20 Unique 2.23, 2.67 A) &rst ixpk= 2617, nxpk= 20, iat=1947, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1944,1945, &end # # 47 ALA MB 114 TYR HB+ 6.00 (# 2622:20 Unique 5.99, 7.73 A) &rst ixpk= 2622, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 764, 765, 766, igr2=1794,1795, &end # # 5 GLN HB+ 123 LEU HB- 5.00 (# 2625:20 Unique 2.17, 4.05 A) &rst ixpk= 2625, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 90, 91, igr2=1944,1945, &end # # 123 LEU MDY 123 LEU HB- 5.00 (# 2627:20 Unique 2.01, 3.36 A) &rst ixpk= 2627, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1949,1950,1951,1953,1954,1955, igr2=1944,1945, &end # # 123 LEU HG 123 LEU HB- 5.00 (# 2628:20 Unique 2.23, 2.67 A) &rst ixpk= 2628, nxpk= 20, iat=1947, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1944,1945, &end # # 5 GLN HB+ 123 LEU HB+ 6.00 (# 2629:20 Unique 2.17, 4.05 A) &rst ixpk= 2629, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 90, 91, igr2=1944,1945, &end # # 74 ASP HA 74 ASP HB+ 3.00 (# 2633:20 Unique 2.37, 2.82 A) &rst ixpk= 2633, nxpk= 20, iat=1199, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2=1201,1202, &end # # 75 ASP HB- 74 ASP HB- 5.00 (# 2639:20 Unique 3.75, 5.44 A) &rst ixpk= 2639, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1213,1214, igr2=1201,1202, &end # # 74 ASP HA 74 ASP HB- 4.00 (# 2640:20 Unique 2.37, 2.82 A) &rst ixpk= 2640, nxpk= 20, iat=1199, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1201,1202, &end # # 3 LEU HA 123 LEU HB- 5.00 (# 2643:20 Unique 1.94, 3.26 A) &rst ixpk= 2643, nxpk= 20, iat= 45, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1944,1945, &end # # 123 LEU MDX 123 LEU HB- 4.00 (# 2644:20 Unique 2.01, 3.36 A) &rst ixpk= 2644, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1949,1950,1951,1953,1954,1955, igr2=1944,1945, &end # # 123 LEU MDY 123 LEU HB+ 5.00 (# 2645:20 Unique 2.01, 3.36 A) &rst ixpk= 2645, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1949,1950,1951,1953,1954,1955, igr2=1944,1945, &end # # 60 ASP HA 0 AMB 20-1:2650 3.00 (# 2650:20 Single Ambig) &rst ixpk= 2650, nxpk= 20, iat= 981, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr2= 983, 984, 983, 984, &end # # 59 GLN HA 0 AMB 20-1:2651 5.00 (# 2651:20 Single Ambig) &rst ixpk= 2651, nxpk= 20, iat= 964, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr2= 983, 984, 983, 984, &end # # 73 GLU HB- 74 ASP HB+ 6.00 (# 2652:20 Unique 4.47, 6.40 A) &rst ixpk= 2652, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=1186,1187, igr2=1201,1202, &end # # 73 GLU HB- 74 ASP HB- 6.00 (# 2653:20 Unique 4.47, 6.40 A) &rst ixpk= 2653, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=1186,1187, igr2=1201,1202, &end # # 103 THR MG2 108 ASN HB+ 5.00 (# 2656:20 Unique 2.02, 3.89 A) &rst ixpk= 2656, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1635,1636,1637, igr2=1704,1705, &end # # 103 THR MG2 108 ASN HB- 4.00 (# 2659:20 Unique 2.02, 3.89 A) &rst ixpk= 2659, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1635,1636,1637, igr2=1704,1705, &end # # 108 ASN HA 108 ASN HB- 5.00 (# 2660:20 Unique 2.28, 2.75 A) &rst ixpk= 2660, nxpk= 20, iat=1702, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1704,1705, &end # # 106 PHE HB- 108 ASN HB- 6.00 (# 2661:20 Unique 3.43, 5.68 A) &rst ixpk= 2661, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=1669,1670, igr2=1704,1705, &end # # 106 PHE HB- 108 ASN HB- 6.00 (# 2662:20 Unique 3.43, 5.68 A) &rst ixpk= 2662, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=1669,1670, igr2=1704,1705, &end # # 136 LEU MDY 136 LEU HB- 4.00 (# 2667:20 Unique 2.05, 3.38 A) &rst ixpk= 2667, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=2144,2145,2146,2148,2149,2150, igr2=2139,2140, &end # # 135 MET ME 136 LEU HB- 5.00 (# 2668:20 Unique 2.21, 4.36 A) &rst ixpk= 2668, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=2129,2130,2131, igr2=2139,2140, &end # # 136 LEU MDX 136 LEU HB- 5.00 (# 2669:20 Unique 2.05, 3.38 A) &rst ixpk= 2669, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=2144,2145,2146,2148,2149,2150, igr2=2139,2140, &end # # 133 MET HA 136 LEU HB+ 5.00 (# 2671:20 Unique 2.69, 3.45 A) &rst ixpk= 2671, nxpk= 20, iat=2081, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=2139,2140, &end # # 136 LEU MDX 136 LEU HB+ 5.00 (# 2673:20 Unique 2.05, 3.38 A) &rst ixpk= 2673, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=2144,2145,2146,2148,2149,2150, igr2=2139,2140, &end # # 136 LEU MDY 136 LEU HB+ 4.00 (# 2674:20 Unique 2.05, 3.38 A) &rst ixpk= 2674, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=2144,2145,2146,2148,2149,2150, igr2=2139,2140, &end # # 136 LEU HA 136 LEU HB- 5.00 (# 2677:20 Unique 2.20, 2.67 A) &rst ixpk= 2677, nxpk= 20, iat=2137, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=2139,2140, &end # # 136 LEU HA 136 LEU HB+ 5.00 (# 2678:20 Unique 2.20, 2.67 A) &rst ixpk= 2678, nxpk= 20, iat=2137, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=2139,2140, &end # # 32 THR MG2 63 ASN HB- 5.00 (# 2679:20 Unique 3.03, 4.85 A) &rst ixpk= 2679, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 517, 518, 519, igr2=1031,1032, &end # # 26 LEU MDX 63 ASN HB+ 4.00 (# 2682:20 Unique 2.21, 4.74 A) &rst ixpk= 2682, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 424, 425, 426, 428, 429, 430, igr2=1031,1032, &end # # 26 LEU MDX 63 ASN HB- 4.00 (# 2683:20 Unique 2.21, 4.74 A) &rst ixpk= 2683, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 424, 425, 426, 428, 429, 430, igr2=1031,1032, &end # # 32 THR MG2 63 ASN HB+ 5.00 (# 2686:20 Unique 3.03, 4.85 A) &rst ixpk= 2686, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 517, 518, 519, igr2=1031,1032, &end # # 124 ARG HG- 124 ARG HD+ 5.00 (# 2689:20 Unique 2.27, 2.72 A) &rst ixpk= 2689, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1966,1967, igr2=1969,1970, &end # # 124 ARG HG+ 124 ARG HD+ 4.00 (# 2690:20 Unique 2.27, 2.72 A) &rst ixpk= 2690, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1966,1967, igr2=1969,1970, &end # # 124 ARG HB- 124 ARG HD+ 5.00 (# 2691:20 Unique 2.07, 3.38 A) &rst ixpk= 2691, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1963,1964, igr2=1969,1970, &end # # 124 ARG HG- 124 ARG HD- 5.00 (# 2693:20 Unique 2.27, 2.72 A) &rst ixpk= 2693, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1966,1967, igr2=1969,1970, &end # # 124 ARG HG+ 124 ARG HD- 4.00 (# 2694:20 Unique 2.27, 2.72 A) &rst ixpk= 2694, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1966,1967, igr2=1969,1970, &end # # 124 ARG HB- 124 ARG HD- 5.00 (# 2695:20 Unique 2.07, 3.38 A) &rst ixpk= 2695, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1963,1964, igr2=1969,1970, &end # # 106 PHE HA 106 PHE HB- 5.00 (# 2698:20 Unique 2.44, 2.82 A) &rst ixpk= 2698, nxpk= 20, iat=1667, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1669,1670, &end # # 29 GLU HB- 27 ILE HB 6.00 (# 2703:20 Unique 6.72, 7.61 A) &rst ixpk= 2703, nxpk= 20, iat= -1, 438, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 464, 465, &end # # 10 LEU MDY 10 LEU HB- 5.00 (# 2704:20 Unique 2.23, 3.37 A) &rst ixpk= 2704, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 172, 173, 174, 176, 177, 178, igr2= 167, 168, &end # # 10 LEU MDX 10 LEU HB- 5.00 (# 2705:20 Unique 2.23, 3.37 A) &rst ixpk= 2705, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 172, 173, 174, 176, 177, 178, igr2= 167, 168, &end # # 53 GLU HA 56 ASP HB+ 4.00 (# 2711:20 Unique 2.90, 3.61 A) &rst ixpk= 2711, nxpk= 20, iat= 850, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 911, 912, &end # # 0 AMB 20-2:2712 0 AMB 20-1:2712 6.00 (# 2712:20 Double Ambig) &rst ixpk= 2712, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.52, r4=10.02, igr1= 890, 891, 887, 888, igr2= 911, 912, 911, 912, &end # # 53 GLU HA 0 AMB 20-1:2714 5.00 (# 2714:20 Single Ambig) &rst ixpk= 2714, nxpk= 20, iat= 850, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr2= 911, 912, 911, 912, &end # # 27 ILE HA 27 ILE HB 4.00 (# 2716:20 Unique 2.69, 2.76 A) &rst ixpk= 2716, nxpk= 20, iat= 436, 438, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 24 GLU HA 27 ILE HB 5.00 (# 2717:20 Unique 3.15, 4.86 A) &rst ixpk= 2717, nxpk= 20, iat= 385, 438, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 27 ILE HG1- 27 ILE HB 3.00 (# 2718:20 Unique 2.45, 2.76 A) &rst ixpk= 2718, nxpk= 20, iat= -1, 438, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 444, 445, &end # # 27 ILE QD1 27 ILE HB 3.00 (# 2719:20 Unique 2.26, 3.05 A) &rst ixpk= 2719, nxpk= 20, iat= -1, 438, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1= 447, 448, 449, &end # # 52 ASN HB+ 89 ASP HB+ 5.00 (# 2723:20 Unique 1.94, 3.31 A) &rst ixpk= 2723, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 838, 839, igr2=1421,1422, &end # # 34 ILE HG1+ 34 ILE HB 4.00 (# 2724:20 Unique 2.43, 2.84 A) &rst ixpk= 2724, nxpk= 20, iat= -1, 548, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 554, 555, &end # # 34 ILE QD1 34 ILE HB 4.00 (# 2725:20 Unique 1.99, 2.82 A) &rst ixpk= 2725, nxpk= 20, iat= -1, 548, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 557, 558, 559, &end # # 89 ASP HA 89 ASP HB- 3.00 (# 2729:20 Unique 2.44, 2.80 A) &rst ixpk= 2729, nxpk= 20, iat=1419, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2=1421,1422, &end # # 0 AMB 20-2:2733 0 AMB 20-1:2733 3.00 (# 2733:20 Double Ambig) &rst ixpk= 2733, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1= 909,1645, igr2= 911, 912, 911, 912,1647,1648, &end # # 88 HIS HA 89 ASP HB+ 6.00 (# 2734:20 Unique 3.97, 4.69 A) &rst ixpk= 2734, nxpk= 20, iat=1402, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=1421,1422, &end # # 89 ASP HA 89 ASP HB+ 3.00 (# 2735:20 Unique 2.44, 2.80 A) &rst ixpk= 2735, nxpk= 20, iat=1419, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2=1421,1422, &end # # 115 TYR HB- 34 ILE HB 5.00 (# 2737:20 Unique 2.17, 3.20 A) &rst ixpk= 2737, nxpk= 20, iat= -1, 548, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1815,1816, &end # # 34 ILE QG2 34 ILE HB 3.00 (# 2738:20 Unique 2.22, 2.64 A) &rst ixpk= 2738, nxpk= 20, iat= -1, 548, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1= 550, 551, 552, &end # # 104 ASP HA 104 ASP HB- 4.00 (# 2743:20 Unique 2.44, 2.82 A) &rst ixpk= 2743, nxpk= 20, iat=1645, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1647,1648, &end # # 0 AMB 20-2:2744 104 ASP HB- 4.00 (# 2744:20 Single Ambig) &rst ixpk= 2744, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1602,1657, igr2=1647,1648, &end # # 0 AMB 20-2:2746 0 AMB 20-1:2746 5.00 (# 2746:20 Double Ambig) &rst ixpk= 2746, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1=1602,1657, igr2=1647,1648,1647,1648, &end # # 34 ILE HG1- 34 ILE HB 4.00 (# 2749:20 Unique 2.43, 2.84 A) &rst ixpk= 2749, nxpk= 20, iat= -1, 548, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 554, 555, &end # # 103 THR HB 104 ASP HB- 6.00 (# 2756:20 Unique 4.35, 5.73 A) &rst ixpk= 2756, nxpk= 20, iat=1633, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=1647,1648, &end # # 39 ILE HA 39 ILE HB 4.00 (# 2772:20 Unique 2.30, 2.39 A) &rst ixpk= 2772, nxpk= 20, iat= 637, 639, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 84 THR MG2 39 ILE HB 4.00 (# 2773:20 Unique 2.13, 3.44 A) &rst ixpk= 2773, nxpk= 20, iat= -1, 639, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1357,1358,1359, &end # # 39 ILE QG2 39 ILE HB 4.00 (# 2774:20 Unique 2.24, 2.64 A) &rst ixpk= 2774, nxpk= 20, iat= -1, 639, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 641, 642, 643, &end # # 39 ILE QD1 39 ILE HB 4.00 (# 2775:20 Unique 2.06, 2.95 A) &rst ixpk= 2775, nxpk= 20, iat= -1, 639, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 648, 649, 650, &end # # 0 AMB 20-2:2776 39 ILE HB 6.00 (# 2776:20 Single Ambig) &rst ixpk= 2776, nxpk= 20, iat= -1, 639, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1=1353, 626, &end # # 0 AMB 20-2:2788 0 AMB 20-1:2788 6.00 (# 2788:20 Double Ambig) &rst ixpk= 2788, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.90, r4=11.40, igr1=1499,1500,1501,1538,1539,1540,1542,1543,1544, igr2=1516,1517,1516,1517, &end # # 67 VAL MGX 95 PHE HB- 6.00 (# 2798:20 Unique 2.02, 4.91 A) &rst ixpk= 2798, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1=1089,1090,1091,1093,1094,1095, igr2=1516,1517, &end # # 133 MET ME 54 PHE HB- 6.00 (# 2825:20 Unique 1.96, 3.10 A) &rst ixpk= 2825, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=2090,2091,2092, igr2= 867, 868, &end # # 54 PHE HA 54 PHE HB- 4.00 (# 2833:20 Unique 2.32, 2.70 A) &rst ixpk= 2833, nxpk= 20, iat= 865, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 867, 868, &end # # 54 PHE HA 54 PHE HB+ 4.00 (# 2835:20 Unique 2.32, 2.70 A) &rst ixpk= 2835, nxpk= 20, iat= 865, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 867, 868, &end # # 0 AMB 20-2:2837 0 AMB 20-1:2837 6.00 (# 2837:20 Double Ambig) &rst ixpk= 2837, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=11.44, r4=11.94, igr1=2294,2295,2296,2298,2299,2300,2221,2222,2223,2225, 2226,2227, igr2=2235,2236,2235,2236, &end # # 61 GLN HB- 58 TYR HB- 5.00 (# 2839:20 Unique 1.88, 3.07 A) &rst ixpk= 2839, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 995, 996, igr2= 945, 946, &end # # 0 AMB 20-2:2841 0 AMB 20-1:2841 5.00 (# 2841:20 Double Ambig) &rst ixpk= 2841, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.91, r4= 9.41, igr1=1012,1013, 534, 535, 536, 538, 539, 540, igr2= 945, 946, 867, 868, &end # # 62 LEU MDY 58 TYR HB- 5.00 (# 2842:20 Unique 1.97, 5.69 A) &rst ixpk= 2842, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1017,1018,1019,1021,1022,1023, igr2= 945, 946, &end # # 141 ASN HA 141 ASN HB- 4.00 (# 2843:20 Unique 2.40, 2.76 A) &rst ixpk= 2843, nxpk= 20, iat=2233, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=2235,2236, &end # # 138 LYS HA 141 ASN HB- 5.00 (# 2844:20 Unique 2.26, 3.59 A) &rst ixpk= 2844, nxpk= 20, iat=2171, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=2235,2236, &end # # 141 ASN HA 141 ASN HB+ 4.00 (# 2846:20 Unique 2.40, 2.76 A) &rst ixpk= 2846, nxpk= 20, iat=2233, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=2235,2236, &end # # 0 AMB 20-2:2849 0 AMB 20-1:2849 6.00 (# 2849:20 Double Ambig) &rst ixpk= 2849, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.69, r4=11.19, igr1=1047,1048,1049,1051,1052,1053,1012,1013, igr2= 945, 946, 945, 946, &end # # 0 AMB 20-2:2852 141 ASN HB- 5.00 (# 2852:20 Single Ambig) &rst ixpk= 2852, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.76, r4= 8.26, igr1=2173,2174,2219,2249,2250,2161,2162, igr2=2235,2236, &end # # 138 LYS HA 141 ASN HB+ 5.00 (# 2853:20 Unique 2.26, 3.59 A) &rst ixpk= 2853, nxpk= 20, iat=2171, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=2235,2236, &end # # 0 AMB 20-2:2854 0 AMB 20-1:2854 6.00 (# 2854:20 Double Ambig) &rst ixpk= 2854, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=11.44, r4=11.94, igr1=2294,2295,2296,2298,2299,2300,2221,2222,2223,2225, 2226,2227, igr2=2235,2236,2235,2236, &end # # 0 AMB 20-2:2855 0 AMB 20-1:2855 5.00 (# 2855:20 Double Ambig) &rst ixpk= 2855, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.78, r4=10.28, igr1=2173,2174,2219,2249,2250,2161,2162, igr2=2235,2236,2235,2236,2235,2236,2235,2236, &end # # 61 GLN HB- 58 TYR HB+ 5.00 (# 2856:20 Unique 1.88, 3.07 A) &rst ixpk= 2856, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 995, 996, igr2= 945, 946, &end # # 62 LEU MDY 58 TYR HB+ 5.00 (# 2857:20 Unique 1.97, 5.69 A) &rst ixpk= 2857, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1017,1018,1019,1021,1022,1023, igr2= 945, 946, &end # # 0 AMB 20-2:2861 58 TYR HB- 5.00 (# 2861:20 Single Ambig) &rst ixpk= 2861, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 995, 996, 998, 999, igr2= 945, 946, &end # # 81 ILE HG1+ 81 ILE HB 5.00 (# 2864:20 Unique 2.36, 2.79 A) &rst ixpk= 2864, nxpk= 20, iat= -1,1299, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1305,1306, &end # # 81 ILE QD1 81 ILE HB 4.00 (# 2865:20 Unique 2.04, 2.96 A) &rst ixpk= 2865, nxpk= 20, iat= -1,1299, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1308,1309,1310, &end # # 78 PRO HA 81 ILE HB 4.00 (# 2868:20 Unique 2.13, 2.65 A) &rst ixpk= 2868, nxpk= 20, iat=1262,1299, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 17 LEU MDY 81 ILE HB 6.00 (# 2869:20 Unique 2.48, 5.19 A) &rst ixpk= 2869, nxpk= 20, iat= -1,1299, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 283, 284, 285, 287, 288, 289, &end # # 17 LEU MDX 81 ILE HB 5.00 (# 2870:20 Unique 2.48, 5.19 A) &rst ixpk= 2870, nxpk= 20, iat= -1,1299, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 283, 284, 285, 287, 288, 289, &end # # 81 ILE QG2 81 ILE HB 4.00 (# 2871:20 Unique 2.22, 2.64 A) &rst ixpk= 2871, nxpk= 20, iat= -1,1299, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1301,1302,1303, &end # # 81 ILE HA 81 ILE HB 6.00 (# 2873:20 Unique 2.97, 3.01 A) &rst ixpk= 2873, nxpk= 20, iat=1297,1299, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 81 ILE HG1- 81 ILE HB 5.00 (# 2874:20 Unique 2.36, 2.79 A) &rst ixpk= 2874, nxpk= 20, iat= -1,1299, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1305,1306, &end # # 24 GLU HA 24 GLU HG- 4.00 (# 2877:20 Unique 3.53, 3.74 A) &rst ixpk= 2877, nxpk= 20, iat= 385, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 390, 391, &end # # 23 ARG HG- 24 GLU HG+ 6.00 (# 2880:20 Unique 3.30, 4.97 A) &rst ixpk= 2880, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 366, 367, igr2= 390, 391, &end # # 24 GLU HA 24 GLU HG+ 4.00 (# 2884:20 Unique 3.53, 3.74 A) &rst ixpk= 2884, nxpk= 20, iat= 385, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 390, 391, &end # # 21 VAL MGX 24 GLU HG+ 6.00 (# 2885:20 Unique 4.53, 7.30 A) &rst ixpk= 2885, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 335, 336, 337, 339, 340, 341, igr2= 390, 391, &end # # 0 AMB 20-2:2887 24 GLU HG- 5.00 (# 2887:20 Single Ambig) &rst ixpk= 2887, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.34, r4= 7.84, igr1= 363, 364, 419, 420, 422, igr2= 390, 391, &end # # 18 ASN HA 18 ASN HB- 4.00 (# 2894:20 Unique 2.30, 2.80 A) &rst ixpk= 2894, nxpk= 20, iat= 295, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 297, 298, &end # # 18 ASN HA 18 ASN HB+ 4.00 (# 2901:20 Unique 2.30, 2.80 A) &rst ixpk= 2901, nxpk= 20, iat= 295, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 297, 298, &end # # 146 GLU HA 146 GLU HG- 4.00 (# 2903:20 Unique 2.52, 3.48 A) &rst ixpk= 2903, nxpk= 20, iat=2316, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=2321,2322, &end # # 143 VAL HA 146 GLU HG- 5.00 (# 2904:20 Unique 1.94, 2.81 A) &rst ixpk= 2904, nxpk= 20, iat=2271, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=2321,2322, &end # # 146 GLU HB- 146 GLU HG- 3.00 (# 2906:20 Unique 2.26, 2.68 A) &rst ixpk= 2906, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=2318,2319, igr2=2321,2322, &end # # 0 AMB 20-2:2907 146 GLU HG- 6.00 (# 2907:20 Single Ambig) &rst ixpk= 2907, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.81, r4= 9.31, igr1=2308,2309,2310,1963,1964, igr2=2321,2322, &end # # 0 AMB 20-2:2908 146 GLU HG- 5.00 (# 2908:20 Single Ambig) &rst ixpk= 2908, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1=2275,2276,2277,2279,2280,2281,2275,2276,2277,2279, 2280,2281, igr2=2321,2322, &end # # 0 AMB 20-2:2909 146 GLU HG- 6.00 (# 2909:20 Single Ambig) &rst ixpk= 2909, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.81, r4= 9.31, igr1=2308,2309,2310,1963,1964, igr2=2321,2322, &end # # 46 GLU HA 46 GLU HG- 3.00 (# 2910:20 Unique 2.53, 3.25 A) &rst ixpk= 2910, nxpk= 20, iat= 747, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2= 752, 753, &end # # 146 GLU HA 146 GLU HG+ 4.00 (# 2912:20 Unique 2.52, 3.48 A) &rst ixpk= 2912, nxpk= 20, iat=2316, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=2321,2322, &end # # 148 GLU HB- 148 GLU HG+ 3.00 (# 2914:20 Unique 2.27, 2.72 A) &rst ixpk= 2914, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=2347,2348, igr2=2350,2351, &end # # 0 AMB 20-2:2915 53 GLU HG- 6.00 (# 2915:20 Single Ambig) &rst ixpk= 2915, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1=2086,2087, 887, 888, igr2= 855, 856, &end # # 69 MET HG+ 69 MET HB+ 5.00 (# 2920:20 Unique 2.27, 2.70 A) &rst ixpk= 2920, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1123,1124, igr2=1120,1121, &end # # 69 MET HG+ 69 MET HB- 5.00 (# 2921:20 Unique 2.27, 2.70 A) &rst ixpk= 2921, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1123,1124, igr2=1120,1121, &end # # 0 AMB 20-2:2926 0 AMB 20-1:2926 5.00 (# 2926:20 Double Ambig) &rst ixpk= 2926, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1497,1483,1484, igr2= 297, 298, 297, 298, &end # # 0 AMB 20-2:2929 146 GLU HG- 5.00 (# 2929:20 Single Ambig) &rst ixpk= 2929, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1=2249,2250,1966,1967, igr2=2321,2322, &end # # 142 ARG HG+ 146 GLU HG- 6.00 (# 2930:20 Unique 2.97, 4.97 A) &rst ixpk= 2930, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=2252,2253, igr2=2321,2322, &end # # 50 GLN HA 53 GLU HG+ 3.00 (# 2932:20 Unique 1.91, 2.71 A) &rst ixpk= 2932, nxpk= 20, iat= 803, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2= 855, 856, &end # # 57 LYS HD+ 53 GLU HG+ 5.00 (# 2934:20 Unique 2.26, 4.84 A) &rst ixpk= 2934, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 929, 930, igr2= 855, 856, &end # # 57 LYS HB- 53 GLU HG+ 5.00 (# 2935:20 Unique 3.69, 5.61 A) &rst ixpk= 2935, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 923, 924, igr2= 855, 856, &end # # 43 LEU HA 46 GLU HG+ 3.00 (# 2936:20 Unique 2.00, 2.77 A) &rst ixpk= 2936, nxpk= 20, iat= 695, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2= 752, 753, &end # # 101 ALA MB 9 GLU HG+ 5.00 (# 2938:20 Unique 1.96, 4.05 A) &rst ixpk= 2938, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1604,1605,1606, igr2= 155, 156, &end # # 104 ASP HB- 9 GLU HG- 4.00 (# 2939:20 Unique 3.90, 5.47 A) &rst ixpk= 2939, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1647,1648, igr2= 155, 156, &end # # 50 GLN HA 53 GLU HG- 3.00 (# 2943:20 Unique 1.91, 2.71 A) &rst ixpk= 2943, nxpk= 20, iat= 803, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2= 855, 856, &end # # 65 VAL HA 65 VAL HB 5.00 (# 2947:20 Unique 2.25, 2.32 A) &rst ixpk= 2947, nxpk= 20, iat=1059,1061, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 65 VAL MGX 65 VAL HB 3.00 (# 2948:20 Unique 2.23, 2.65 A) &rst ixpk= 2948, nxpk= 20, iat= -1,1061, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=1063,1064,1065,1067,1068,1069, &end # # 26 LEU MDY 65 VAL HB 4.00 (# 2949:20 Unique 1.95, 4.13 A) &rst ixpk= 2949, nxpk= 20, iat= -1,1061, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 424, 425, 426, 428, 429, 430, &end # # 0 AMB 20-2:2950 65 VAL HB 5.00 (# 2950:20 Single Ambig) &rst ixpk= 2950, nxpk= 20, iat= -1,1061, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1= 517, 518, 519, 554, 555, &end # # 34 ILE QG2 65 VAL HB 5.00 (# 2951:20 Unique 4.37, 5.83 A) &rst ixpk= 2951, nxpk= 20, iat= -1,1061, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 550, 551, 552, &end # # 0 AMB 20-2:2952 0 AMB 20-1:2952 4.00 (# 2952:20 Double Ambig) &rst ixpk= 2952, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1367,1101, igr2=1433,1120,1121, &end # # 0 AMB 20-2:2953 90 ILE HB 6.00 (# 2953:20 Single Ambig) &rst ixpk= 2953, nxpk= 20, iat= -1,1433, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 824, 825, 826, 828, 829, 830, 283, 284, 285, 287, 288, 289, &end # # 0 AMB 20-2:2954 0 AMB 20-1:2954 4.00 (# 2954:20 Double Ambig) &rst ixpk= 2954, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.79, r4= 7.29, igr1=1756,1757,1758,1760,1761,1762,1503,1504, igr2=1120,1121,1433, &end # # 90 ILE QG2 90 ILE HB 4.00 (# 2955:20 Unique 2.22, 2.64 A) &rst ixpk= 2955, nxpk= 20, iat= -1,1433, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1435,1436,1437, &end # # 90 ILE QD1 90 ILE HB 4.00 (# 2956:20 Unique 2.35, 3.12 A) &rst ixpk= 2956, nxpk= 20, iat= -1,1433, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1442,1443,1444, &end # # 94 ILE HG1+ 18 ASN HB+ 4.00 (# 2968:20 Unique 2.64, 4.78 A) &rst ixpk= 2968, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1503,1504, igr2= 297, 298, &end # # 50 GLN HG- 53 GLU HG+ 4.00 (# 2971:20 Unique 3.56, 5.21 A) &rst ixpk= 2971, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 808, 809, igr2= 855, 856, &end # # 0 AMB 20-2:2973 0 AMB 20-1:2973 3.00 (# 2973:20 Double Ambig) &rst ixpk= 2973, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1=2271, 150, igr2=2321,2322, 155, 156, &end # # 0 AMB 20-2:2974 0 AMB 20-1:2974 4.00 (# 2974:20 Double Ambig) &rst ixpk= 2974, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.59, r4= 7.09, igr1= 188, 189, 190, 138, 139, igr2= 155, 156, 155, 156, &end # # 0 AMB 20-2:2975 0 AMB 20-1:2975 4.00 (# 2975:20 Double Ambig) &rst ixpk= 2975, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.35, r4= 6.85, igr1=2252,2253, 141, 142, igr2=2321,2322, 155, 156, &end # # 0 AMB 20-2:2976 0 AMB 20-1:2976 3.00 (# 2976:20 Double Ambig) &rst ixpk= 2976, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.72, r4= 6.22, igr1=2275,2276,2277,2279,2280,2281, 702, 703, 704, 706, 707, 708, igr2=2321,2322, 752, 753, &end # # 29 GLU HA 29 GLU HG- 4.00 (# 2978:20 Unique 2.14, 3.13 A) &rst ixpk= 2978, nxpk= 20, iat= 462, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 467, 468, &end # # 0 AMB 20-2:2981 9 GLU HG- 4.00 (# 2981:20 Single Ambig) &rst ixpk= 2981, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.21, r4= 6.71, igr1= 188, 189, 190,1614,1615, 138, 139, igr2= 155, 156, &end # # 10 LEU MDX 9 GLU HG- 5.00 (# 2982:20 Unique 3.80, 7.06 A) &rst ixpk= 2982, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 172, 173, 174, 176, 177, 178, igr2= 155, 156, &end # # 57 LYS HD- 137 GLU HG- 5.00 (# 2984:20 Unique 3.04, 5.01 A) &rst ixpk= 2984, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 929, 930, igr2=2161,2162, &end # # 138 LYS HD+ 137 GLU HG- 4.00 (# 2989:20 Unique 2.15, 4.54 A) &rst ixpk= 2989, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=2179,2180, igr2=2161,2162, &end # # 138 LYS HG+ 137 GLU HG- 5.00 (# 2990:20 Unique 1.89, 6.19 A) &rst ixpk= 2990, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=2176,2177, igr2=2161,2162, &end # # 29 GLU HA 29 GLU HG+ 4.00 (# 2993:20 Unique 2.14, 3.13 A) &rst ixpk= 2993, nxpk= 20, iat= 462, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 467, 468, &end # # 109 GLU HB- 109 GLU HG- 3.00 (# 3000:20 Unique 2.28, 2.76 A) &rst ixpk= 3000, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=1718,1719, igr2=1721,1722, &end # # 109 GLU HA 109 GLU HG+ 4.00 (# 3002:20 Unique 2.06, 2.65 A) &rst ixpk= 3002, nxpk= 20, iat=1716, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1721,1722, &end # # 57 LYS HB- 53 GLU HG+ 5.00 (# 3008:20 Unique 3.69, 5.61 A) &rst ixpk= 3008, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 923, 924, igr2= 855, 856, &end # # 28 GLY HA+ 29 GLU HG- 6.00 (# 3010:20 Unique 3.31, 6.17 A) &rst ixpk= 3010, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 455, 456, igr2= 467, 468, &end # # 0 AMB 20-2:3012 29 GLU HG- 4.00 (# 3012:20 Single Ambig) &rst ixpk= 3012, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16, igr1= 482, 483, 485, 486, igr2= 467, 468, &end # # 0 AMB 20-2:3014 0 AMB 20-1:3014 3.00 (# 3014:20 Double Ambig) &rst ixpk= 3014, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.23, r4= 5.73, igr1=1659,1660,1661, 141, 142, 479, 480, igr2= 155, 156, 467, 468, &end # # 0 AMB 20-2:3015 0 AMB 20-1:3015 3.00 (# 3015:20 Double Ambig) &rst ixpk= 3015, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1= 482, 483, 485, 486, igr2= 467, 468, 467, 468, &end # # 109 GLU HA 109 GLU HG- 4.00 (# 3022:20 Unique 2.06, 2.65 A) &rst ixpk= 3022, nxpk= 20, iat=1716, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1721,1722, &end # # 109 GLU HB- 109 GLU HG+ 3.00 (# 3024:20 Unique 2.28, 2.76 A) &rst ixpk= 3024, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=1718,1719, igr2=1721,1722, &end # # 0 AMB 20-2:3032 0 AMB 20-1:3032 3.00 (# 3032:20 Double Ambig) &rst ixpk= 3032, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1=1890,1891,1379,1380,1381, igr2= 467, 468,1392,1393, &end # # 137 GLU HA 137 GLU HG- 4.00 (# 3034:20 Unique 2.21, 2.70 A) &rst ixpk= 3034, nxpk= 20, iat=2156, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=2161,2162, &end # # 86 ALA MB 87 GLU HG- 5.00 (# 3038:20 Unique 3.32, 5.75 A) &rst ixpk= 3038, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1379,1380,1381, igr2=1392,1393, &end # # 87 GLU HA 87 GLU HG+ 3.00 (# 3041:20 Unique 2.33, 3.07 A) &rst ixpk= 3041, nxpk= 20, iat=1387, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2=1392,1393, &end # # 87 GLU HA 87 GLU HG- 4.00 (# 3042:20 Unique 2.33, 3.07 A) &rst ixpk= 3042, nxpk= 20, iat=1387, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1392,1393, &end # # 0 AMB 20-2:3044 87 GLU HG- 5.00 (# 3044:20 Single Ambig) &rst ixpk= 3044, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1379,1380,1381,1357,1358,1359, igr2=1392,1393, &end # # 0 AMB 20-2:3047 50 GLN HG- 3.00 (# 3047:20 Single Ambig) &rst ixpk= 3047, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 803,2074,2075, igr2= 808, 809, &end # # 0 AMB 20-2:3051 21 VAL HB 3.00 (# 3051:20 Single Ambig) &rst ixpk= 3051, nxpk= 20, iat= -1, 333, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1= 335, 336, 337, 339, 340, 341, 335, 336, 337, 339, 340, 341, &end # # 21 VAL HA 21 VAL HB 4.00 (# 3052:20 Unique 2.33, 2.60 A) &rst ixpk= 3052, nxpk= 20, iat= 331, 333, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 20-2:3058 0 AMB 20-1:3058 6.00 (# 3058:20 Double Ambig) &rst ixpk= 3058, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.90, r4=11.40, igr1= 791, 792, 855, 856, 749, 750, igr2= 808, 809, 808, 809, 808, 809, &end # # 0 AMB 20-2:3062 1 MET HB- 4.00 (# 3062:20 Single Ambig) &rst ixpk= 3062, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16, igr1= 11, 12, 93, 94, igr2= 8, 9, &end # # 123 LEU MDX 1 MET HB- 4.00 (# 3074:20 Unique 2.03, 5.59 A) &rst ixpk= 3074, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1949,1950,1951,1953,1954,1955, igr2= 8, 9, &end # # 31 PRO HD+ 30 LYS HB+ 4.00 (# 3075:20 Unique 1.85, 3.09 A) &rst ixpk= 3075, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 498, 499, igr2= 479, 480, &end # # 31 PRO HD- 30 LYS HB+ 5.00 (# 3076:20 Unique 1.85, 3.09 A) &rst ixpk= 3076, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 498, 499, igr2= 479, 480, &end # # 0 AMB 20-2:3078 0 AMB 20-1:3078 3.00 (# 3078:20 Double Ambig) &rst ixpk= 3078, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1= 485, 486, 482, 483, igr2= 479, 480, 479, 480, &end # # 119 LYS HG- 30 LYS HB+ 6.00 (# 3079:20 Unique 6.62, 7.58 A) &rst ixpk= 3079, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=1887,1888, igr2= 479, 480, &end # # 43 LEU MDY 112 PRO HB+ 6.00 (# 3081:20 Unique 4.33, 7.00 A) &rst ixpk= 3081, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 702, 703, 704, 706, 707, 708, igr2=1773,1774, &end # # 1 MET HA 1 MET HB+ 4.00 (# 3082:20 Unique 2.38, 2.72 A) &rst ixpk= 3082, nxpk= 20, iat= 6, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 8, 9, &end # # 31 PRO HD+ 30 LYS HB- 5.00 (# 3083:20 Unique 1.85, 3.09 A) &rst ixpk= 3083, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 498, 499, igr2= 479, 480, &end # # 0 AMB 20-2:3084 30 LYS HB- 3.00 (# 3084:20 Single Ambig) &rst ixpk= 3084, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 485, 486, 482, 483, igr2= 479, 480, &end # # 0 AMB 20-2:3085 20 GLU HG- 4.00 (# 3085:20 Single Ambig) &rst ixpk= 3085, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 254, 255, 316, igr2= 321, 322, &end # # 20 GLU HB- 20 GLU HG- 3.00 (# 3087:20 Unique 2.27, 2.69 A) &rst ixpk= 3087, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 318, 319, igr2= 321, 322, &end # # 0 AMB 20-2:3088 0 AMB 20-1:3088 4.00 (# 3088:20 Double Ambig) &rst ixpk= 3088, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 254, 255, 316, igr2= 321, 322, 321, 322, &end # # 20 GLU HB- 20 GLU HG+ 3.00 (# 3090:20 Unique 2.27, 2.69 A) &rst ixpk= 3090, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 318, 319, igr2= 321, 322, &end # # 0 AMB 20-2:3100 112 PRO HB- 5.00 (# 3100:20 Single Ambig) &rst ixpk= 3100, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1=1767,1768, 567, 568, igr2=1773,1774, &end # # 0 AMB 20-2:3106 0 AMB 20-1:3106 5.00 (# 3106:20 Double Ambig) &rst ixpk= 3106, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.94, r4= 8.44, igr1=1767,1768, 567, 568, igr2=1773,1774,1773,1774, &end # # 111 VAL HA 111 VAL HB 3.00 (# 3108:20 Unique 2.22, 2.69 A) &rst ixpk= 3108, nxpk= 20, iat=1752,1754, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 20-2:3109 0 AMB 20-1:3109 5.00 (# 3109:20 Double Ambig) &rst ixpk= 3109, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 584, 585, 604, 605, igr2=1754,1773,1774, &end # # 5 GLN HB+ 1 MET HB+ 4.00 (# 3110:20 Unique 2.00, 4.21 A) &rst ixpk= 3110, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 90, 91, igr2= 8, 9, &end # # 111 VAL MGY 0 AMB 20-1:3111 3.00 (# 3111:20 Single Ambig) &rst ixpk= 3111, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1=1756,1757,1758,1760,1761,1762, igr2=1754,1773,1774, &end # # 0 AMB 20-2:3112 0 AMB 20-1:3112 4.00 (# 3112:20 Double Ambig) &rst ixpk= 3112, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.00, r4= 8.50, igr1=1669,1670, 11, 12, 11, 12, 93, 94, igr2= 8, 9, 8, 9, 8, 9, 8, 9, &end # # 95 PHE HA 20 GLU HG- 6.00 (# 3117:20 Unique 2.49, 5.03 A) &rst ixpk= 3117, nxpk= 20, iat=1514, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 321, 322, &end # # 16 TRP HB- 20 GLU HG+ 6.00 (# 3118:20 Unique 1.85, 3.45 A) &rst ixpk= 3118, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 254, 255, igr2= 321, 322, &end # # 0 AMB 20-2:3123 0 AMB 20-1:3123 5.00 (# 3123:20 Double Ambig) &rst ixpk= 3123, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.94, r4= 8.44, igr1= 983, 984, 983, 984, igr2= 998, 999, 998, 999, &end # # 0 AMB 20-2:3124 61 GLN HG- 5.00 (# 3124:20 Single Ambig) &rst ixpk= 3124, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 983, 984, 983, 984, igr2= 998, 999, &end # # 0 AMB 20-2:3132 0 AMB 20-1:3132 6.00 (# 3132:20 Double Ambig) &rst ixpk= 3132, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.52, r4=10.02, igr1= 923, 924, 479, 480, igr2= 998, 999, 998, 999, &end # # 60 ASP HA 61 GLN HG+ 5.00 (# 3133:20 Unique 4.93, 5.56 A) &rst ixpk= 3133, nxpk= 20, iat= 981, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 998, 999, &end # # 61 GLN HA 61 GLN HG+ 3.00 (# 3134:20 Unique 2.22, 2.87 A) &rst ixpk= 3134, nxpk= 20, iat= 993, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2= 998, 999, &end # # 61 GLN HB- 61 GLN HG+ 3.00 (# 3136:20 Unique 2.36, 2.74 A) &rst ixpk= 3136, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 995, 996, igr2= 998, 999, &end # # 0 AMB 20-2:3137 122 GLN HG- 5.00 (# 3137:20 Single Ambig) &rst ixpk= 3137, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 64,1942, igr2=1930,1931, &end # # 0 AMB 20-2:3138 122 GLN HG- 3.00 (# 3138:20 Single Ambig) &rst ixpk= 3138, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1= 110, 111,1927,1928,1966,1967, igr2=1930,1931, &end # # 120 THR MG2 122 GLN HG- 6.00 (# 3140:20 Unique 1.97, 4.19 A) &rst ixpk= 3140, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1908,1909,1910, igr2=1930,1931, &end # # 61 GLN HA 61 GLN HG- 3.00 (# 3141:20 Unique 2.22, 2.87 A) &rst ixpk= 3141, nxpk= 20, iat= 993, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2= 998, 999, &end # # 144 LEU MDY 61 GLN HG- 6.00 (# 3142:20 Unique 2.29, 5.88 A) &rst ixpk= 3142, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1=2294,2295,2296,2298,2299,2300, igr2= 998, 999, &end # # 0 AMB 20-2:3143 0 AMB 20-1:3143 3.00 (# 3143:20 Double Ambig) &rst ixpk= 3143, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.87, r4= 6.37, igr1= 110, 111, 890, 891,1927,1928,1966,1967, igr2=1930,1931,1045,1930,1931,1930,1931, &end # # 0 AMB 20-2:3144 0 AMB 20-1:3144 5.00 (# 3144:20 Double Ambig) &rst ixpk= 3144, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 64,1942, igr2=1930,1931,1930,1931, &end # # 64 VAL MGY 64 VAL HB 3.00 (# 3145:20 Unique 2.23, 2.65 A) &rst ixpk= 3145, nxpk= 20, iat= -1,1045, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=1047,1048,1049,1051,1052,1053, &end # # 64 VAL MGX 64 VAL HB 3.00 (# 3146:20 Unique 2.23, 2.65 A) &rst ixpk= 3146, nxpk= 20, iat= -1,1045, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=1047,1048,1049,1051,1052,1053, &end # # 2 LYS HA 2 LYS HB+ 3.00 (# 3147:20 Unique 2.29, 2.48 A) &rst ixpk= 3147, nxpk= 20, iat= 23, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2= 25, 26, &end # # 2 LYS HA 2 LYS HB- 4.00 (# 3149:20 Unique 2.29, 2.48 A) &rst ixpk= 3149, nxpk= 20, iat= 23, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 25, 26, &end # # 122 GLN HA 122 GLN HG+ 4.00 (# 3157:20 Unique 2.08, 3.08 A) &rst ixpk= 3157, nxpk= 20, iat=1925, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1930,1931, &end # # 0 AMB 20-2:3158 0 AMB 20-1:3158 6.00 (# 3158:20 Double Ambig) &rst ixpk= 3158, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.65, r4= 9.15, igr1= 885, 104, 105, igr2=1045,1930,1931, &end # # 0 AMB 20-2:3160 64 VAL HB 5.00 (# 3160:20 Single Ambig) &rst ixpk= 3160, nxpk= 20, iat= -1,1045, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1=1017,1018,1019,1021,1022,1023,1503,1504, &end # # 2 LYS HG- 2 LYS HB+ 3.00 (# 3161:20 Unique 2.26, 2.73 A) &rst ixpk= 3161, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 28, 29, igr2= 25, 26, &end # # 0 AMB 20-2:3164 2 LYS HB- 4.00 (# 3164:20 Single Ambig) &rst ixpk= 3164, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16, igr1= 93, 94, 11, 12, igr2= 25, 26, &end # # 22 THR MG2 25 GLN HG- 6.00 (# 3170:20 Unique 5.62, 7.75 A) &rst ixpk= 3170, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 351, 352, 353, igr2= 405, 406, &end # # 144 LEU MDX 61 GLN HG+ 4.00 (# 3171:20 Unique 2.29, 5.88 A) &rst ixpk= 3171, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=2294,2295,2296,2298,2299,2300, igr2= 998, 999, &end # # 124 ARG HB- 0 AMB 20-1:3172 6.00 (# 3172:20 Single Ambig) &rst ixpk= 3172, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1=1963,1964, igr2=1987,1988,1930,1931, &end # # 0 AMB 20-2:3173 122 GLN HG- 6.00 (# 3173:20 Single Ambig) &rst ixpk= 3173, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.81, r4= 9.31, igr1=1944,1945, 128, 129, 130, igr2=1930,1931, &end # # 120 THR MG2 122 GLN HG- 6.00 (# 3174:20 Unique 1.97, 4.19 A) &rst ixpk= 3174, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1908,1909,1910, igr2=1930,1931, &end # # 116 VAL MGY 125 HIS HB+ 4.00 (# 3175:20 Unique 2.90, 5.65 A) &rst ixpk= 3175, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1838,1839,1840,1842,1843,1844, igr2=1987,1988, &end # # 124 ARG HB- 122 GLN HG+ 6.00 (# 3179:20 Unique 4.48, 7.67 A) &rst ixpk= 3179, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=1963,1964, igr2=1930,1931, &end # # 92 GLN HB+ 64 VAL HB 6.00 (# 3180:20 Unique 2.10, 2.76 A) &rst ixpk= 3180, nxpk= 20, iat= -1,1045, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1=1466,1467, &end # # 0 AMB 20-2:3181 64 VAL HB 5.00 (# 3181:20 Single Ambig) &rst ixpk= 3181, nxpk= 20, iat= -1,1045, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 824, 825, 826, 828, 829, 830, 534, 535, 536, 538, 539, 540,1063,1064,1065,1067,1068,1069, &end # # 124 ARG HB- 122 GLN HG+ 6.00 (# 3186:20 Unique 4.48, 7.67 A) &rst ixpk= 3186, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=1963,1964, igr2=1930,1931, &end # # 116 VAL HB 125 HIS HB- 4.00 (# 3190:20 Unique 2.92, 4.13 A) &rst ixpk= 3190, nxpk= 20, iat=1836, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1987,1988, &end # # 0 AMB 20-2:3191 125 HIS HB- 4.00 (# 3191:20 Single Ambig) &rst ixpk= 3191, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.79, r4= 7.29, igr1=1838,1839,1840,1842,1843,1844,1838,1839,1840,1842, 1843,1844, igr2=1987,1988, &end # # 5 GLN HA 5 GLN HG+ 4.00 (# 3197:20 Unique 2.06, 3.08 A) &rst ixpk= 3197, nxpk= 20, iat= 88, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 93, 94, &end # # 1 MET HA 5 GLN HG+ 5.00 (# 3198:20 Unique 2.02, 4.39 A) &rst ixpk= 3198, nxpk= 20, iat= 6, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 93, 94, &end # # 6 PRO HD+ 5 GLN HG+ 5.00 (# 3199:20 Unique 3.52, 5.00 A) &rst ixpk= 3199, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 104, 105, igr2= 93, 94, &end # # 6 PRO HD- 5 GLN HG+ 5.00 (# 3200:20 Unique 3.52, 5.00 A) &rst ixpk= 3200, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 104, 105, igr2= 93, 94, &end # # 5 GLN HB+ 5 GLN HG+ 3.00 (# 3201:20 Unique 2.26, 2.76 A) &rst ixpk= 3201, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 90, 91, igr2= 93, 94, &end # # 5 GLN HB- 5 GLN HG+ 3.00 (# 3202:20 Unique 2.26, 2.76 A) &rst ixpk= 3202, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 90, 91, igr2= 93, 94, &end # # 0 AMB 20-2:3203 0 AMB 20-1:3203 4.00 (# 3203:20 Double Ambig) &rst ixpk= 3203, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.35, r4= 6.85, igr1= 69, 70, 25, 26, igr2= 93, 94, 93, 94, &end # # 2 LYS HG- 5 GLN HG+ 4.00 (# 3204:20 Unique 2.05, 4.72 A) &rst ixpk= 3204, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 28, 29, igr2= 93, 94, &end # # 124 ARG HB- 125 HIS HB+ 6.00 (# 3217:20 Unique 3.36, 4.25 A) &rst ixpk= 3217, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=1963,1964, igr2=1987,1988, &end # # 139 ARG HB+ 125 HIS HB+ 6.00 (# 3218:20 Unique 4.82, 6.49 A) &rst ixpk= 3218, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=2195,2196, igr2=1987,1988, &end # # 62 LEU HB+ 31 PRO HB+ 6.00 (# 3243:20 Unique 2.87, 4.69 A) &rst ixpk= 3243, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=1012,1013, igr2= 504, 505, &end # # 62 LEU MDX 31 PRO HB- 3.00 (# 3256:20 Unique 2.66, 5.92 A) &rst ixpk= 3256, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1=1017,1018,1019,1021,1022,1023, igr2= 504, 505, &end # # 118 ASP HA 31 PRO HB- 3.00 (# 3268:20 Unique 2.06, 3.09 A) &rst ixpk= 3268, nxpk= 20, iat=1870, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2= 504, 505, &end # # 0 AMB 20-2:3270 31 PRO HB- 4.00 (# 3270:20 Single Ambig) &rst ixpk= 3270, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.79, r4= 7.29, igr1=2275,2276,2277,2279,2280,2281,2275,2276,2277,2279, 2280,2281, igr2= 504, 505, &end # # 0 AMB 20-2:3271 31 PRO HB- 5.00 (# 3271:20 Single Ambig) &rst ixpk= 3271, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1882, 498, 499, igr2= 504, 505, &end # # 0 AMB 20-2:3272 59 GLN HG- 4.00 (# 3272:20 Single Ambig) &rst ixpk= 3272, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16, igr1= 983, 984, 983, 984, igr2= 969, 970, &end # # 59 GLN HB- 59 GLN HG- 3.00 (# 3273:20 Unique 2.26, 2.68 A) &rst ixpk= 3273, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 966, 967, igr2= 969, 970, &end # # 104 ASP HB+ 107 GLU HG- 6.00 (# 3277:20 Unique 6.42, 7.56 A) &rst ixpk= 3277, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=1647,1648, igr2=1692,1693, &end # # 0 AMB 20-2:3278 116 VAL HB 5.00 (# 3278:20 Single Ambig) &rst ixpk= 3278, nxpk= 20, iat= -1,1836, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1949,1950,1951,1953,1954,1955,2144,2145,2146,2148, 2149,2150, &end # # 29 GLU HG- 29 GLU HB+ 3.00 (# 3281:20 Unique 2.27, 2.75 A) &rst ixpk= 3281, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 467, 468, igr2= 464, 465, &end # # 30 LYS HD+ 29 GLU HB+ 5.00 (# 3283:20 Unique 2.86, 5.22 A) &rst ixpk= 3283, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 485, 486, igr2= 464, 465, &end # # 0 AMB 20-2:3284 0 AMB 20-1:3284 4.00 (# 3284:20 Double Ambig) &rst ixpk= 3284, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.35, r4= 6.85, igr1= 482, 483, 485, 486, igr2= 464, 465, 464, 465, &end # # 29 GLU HA 29 GLU HB+ 3.00 (# 3285:20 Unique 2.36, 2.71 A) &rst ixpk= 3285, nxpk= 20, iat= 462, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2= 464, 465, &end # # 29 GLU HA 29 GLU HB- 3.00 (# 3286:20 Unique 2.36, 2.71 A) &rst ixpk= 3286, nxpk= 20, iat= 462, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2= 464, 465, &end # # 0 AMB 20-2:3288 0 AMB 20-1:3288 5.00 (# 3288:20 Double Ambig) &rst ixpk= 3288, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.94, r4= 8.44, igr1=1852,1853,2235,2236, igr2= 504, 505, 995, 996, &end # # 0 AMB 20-2:3289 29 GLU HB- 3.00 (# 3289:20 Single Ambig) &rst ixpk= 3289, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 482, 483, 485, 486, igr2= 464, 465, &end # # 59 GLN HA 59 GLN HG- 4.00 (# 3292:20 Unique 2.75, 3.72 A) &rst ixpk= 3292, nxpk= 20, iat= 964, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 969, 970, &end # # 59 GLN HA 59 GLN HG+ 4.00 (# 3294:20 Unique 2.75, 3.72 A) &rst ixpk= 3294, nxpk= 20, iat= 964, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 969, 970, &end # # 59 GLN HB- 59 GLN HG+ 3.00 (# 3295:20 Unique 2.26, 2.68 A) &rst ixpk= 3295, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 966, 967, igr2= 969, 970, &end # # 125 HIS HB- 116 VAL HB 5.00 (# 3299:20 Unique 2.92, 4.13 A) &rst ixpk= 3299, nxpk= 20, iat= -1,1836, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1987,1988, &end # # 0 AMB 20-2:3300 116 VAL HB 3.00 (# 3300:20 Single Ambig) &rst ixpk= 3300, nxpk= 20, iat= -1,1836, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1=1838,1839,1840,1842,1843,1844,1838,1839,1840,1842, 1843,1844, &end # # 0 AMB 20-2:3301 116 VAL HB 6.00 (# 3301:20 Single Ambig) &rst ixpk= 3301, nxpk= 20, iat= -1,1836, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1=1949,1950,1951,1953,1954,1955,2144,2145,2146,2148, 2149,2150, &end # # 67 VAL HA 67 VAL HB 6.00 (# 3306:20 Unique 2.54, 2.97 A) &rst ixpk= 3306, nxpk= 20, iat=1085,1087, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 67 VAL MGY 67 VAL HB 4.00 (# 3307:20 Unique 2.23, 2.65 A) &rst ixpk= 3307, nxpk= 20, iat= -1,1087, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1089,1090,1091,1093,1094,1095, &end # # 67 VAL MGX 67 VAL HB 4.00 (# 3308:20 Unique 2.23, 2.65 A) &rst ixpk= 3308, nxpk= 20, iat= -1,1087, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1089,1090,1091,1093,1094,1095, &end # # 56 ASP HA 59 GLN HG+ 4.00 (# 3311:20 Unique 2.43, 4.15 A) &rst ixpk= 3311, nxpk= 20, iat= 909, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 969, 970, &end # # 144 LEU MDX 61 GLN HB- 3.00 (# 3322:20 Unique 1.96, 4.07 A) &rst ixpk= 3322, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1=2294,2295,2296,2298,2299,2300, igr2= 995, 996, &end # # 0 AMB 20-2:3323 0 AMB 20-1:3323 5.00 (# 3323:20 Double Ambig) &rst ixpk= 3323, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.53, r4=10.03, igr1=2294,2295,2296,2298,2299,2300,2144,2145,2146,2148, 2149,2150, igr2= 995, 996,2024,2025, &end # # 127 GLN HA 127 GLN HB- 6.00 (# 3324:20 Unique 2.45, 2.84 A) &rst ixpk= 3324, nxpk= 20, iat=2022, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=2024,2025, &end # # 144 LEU MDX 61 GLN HB+ 4.00 (# 3333:20 Unique 1.96, 4.07 A) &rst ixpk= 3333, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=2294,2295,2296,2298,2299,2300, igr2= 995, 996, &end # # 30 LYS HB- 61 GLN HB+ 6.00 (# 3334:20 Unique 5.06, 6.29 A) &rst ixpk= 3334, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 479, 480, igr2= 995, 996, &end # # 0 AMB 20-2:3352 0 AMB 20-1:3352 5.00 (# 3352:20 Double Ambig) &rst ixpk= 3352, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.94, r4= 8.44, igr1=1480,1481,1480,1481, igr2=1486,1487,1486,1487, &end # # 65 VAL HB 93 PRO HB+ 5.00 (# 3353:20 Unique 3.52, 4.60 A) &rst ixpk= 3353, nxpk= 20, iat=1061, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1486,1487, &end # # 0 AMB 20-2:3354 0 AMB 20-1:3354 4.00 (# 3354:20 Double Ambig) &rst ixpk= 3354, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.63, r4= 8.13, igr1=1063,1064,1065,1067,1068,1069,1063,1064,1065,1067, 1068,1069, igr2=1486,1487,1486,1487, &end # # 0 AMB 20-2:3355 0 AMB 20-1:3355 5.00 (# 3355:20 Double Ambig) &rst ixpk= 3355, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.53, r4=10.03, igr1= 335, 336, 337, 339, 340, 341, 335, 336, 337, 339, 340, 341, igr2=1486,1487,1486,1487, &end # # 21 VAL HA 93 PRO HB+ 6.00 (# 3356:20 Unique 4.81, 5.53 A) &rst ixpk= 3356, nxpk= 20, iat= 331, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=1486,1487, &end # # 61 GLN HA 61 GLN HB+ 3.00 (# 3357:20 Unique 2.42, 2.80 A) &rst ixpk= 3357, nxpk= 20, iat= 993, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2= 995, 996, &end # # 17 LEU MDY 82 LYS HB+ 3.00 (# 3371:20 Unique 1.96, 4.66 A) &rst ixpk= 3371, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1= 283, 284, 285, 287, 288, 289, igr2=1318,1319, &end # # 65 VAL HB 93 PRO HB+ 4.00 (# 3394:20 Unique 3.52, 4.60 A) &rst ixpk= 3394, nxpk= 20, iat=1061, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1486,1487, &end # # 48 MET ME 48 MET HG- 5.00 (# 3397:20 Unique 2.07, 3.52 A) &rst ixpk= 3397, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 781, 782, 783, igr2= 777, 778, &end # # 0 AMB 20-2:3398 48 MET HG- 6.00 (# 3398:20 Single Ambig) &rst ixpk= 3398, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 788, 789,1431, igr2= 777, 778, &end # # 5 GLN HA 6 PRO HB+ 5.00 (# 3401:20 Unique 5.10, 5.45 A) &rst ixpk= 3401, nxpk= 20, iat= 88, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 110, 111, &end # # 82 LYS HD+ 82 LYS HB+ 3.00 (# 3402:20 Unique 2.01, 3.26 A) &rst ixpk= 3402, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=1324,1325, igr2=1318,1319, &end # # 0 AMB 20-2:3403 0 AMB 20-1:3403 3.00 (# 3403:20 Double Ambig) &rst ixpk= 3403, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1=1321,1322, 281, igr2=1318,1319,1318,1319, &end # # 82 LYS HA 82 LYS HB- 3.00 (# 3405:20 Unique 2.38, 2.79 A) &rst ixpk= 3405, nxpk= 20, iat=1316, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2=1318,1319, &end # # 57 LYS HA 57 LYS HB- 3.00 (# 3410:20 Unique 2.56, 2.84 A) &rst ixpk= 3410, nxpk= 20, iat= 921, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2= 923, 924, &end # # 57 LYS HG- 57 LYS HB- 4.00 (# 3412:20 Unique 2.26, 2.74 A) &rst ixpk= 3412, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 926, 927, igr2= 923, 924, &end # # 54 PHE HA 57 LYS HB+ 5.00 (# 3416:20 Unique 1.80, 2.63 A) &rst ixpk= 3416, nxpk= 20, iat= 865, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 923, 924, &end # # 57 LYS HA 57 LYS HB+ 4.00 (# 3417:20 Unique 2.56, 2.84 A) &rst ixpk= 3417, nxpk= 20, iat= 921, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 923, 924, &end # # 57 LYS HE- 57 LYS HB+ 5.00 (# 3418:20 Unique 2.00, 3.62 A) &rst ixpk= 3418, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 932, 933, igr2= 923, 924, &end # # 57 LYS HG- 57 LYS HB+ 5.00 (# 3420:20 Unique 2.26, 2.74 A) &rst ixpk= 3420, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 926, 927, igr2= 923, 924, &end # # 33 LEU MDY 35 HIS HB+ 6.00 (# 3429:20 Unique 1.96, 5.32 A) &rst ixpk= 3429, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 534, 535, 536, 538, 539, 540, igr2= 567, 568, &end # # 6 PRO HD+ 6 PRO HB+ 4.00 (# 3433:20 Unique 3.53, 3.89 A) &rst ixpk= 3433, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 104, 105, igr2= 110, 111, &end # # 6 PRO HD- 0 AMB 20-1:3434 4.00 (# 3434:20 Single Ambig) &rst ixpk= 3434, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16, igr1= 104, 105, igr2= 110, 111, 141, 142, &end # # 122 GLN HA 6 PRO HB+ 5.00 (# 3436:20 Unique 1.75, 2.73 A) &rst ixpk= 3436, nxpk= 20, iat=1925, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 110, 111, &end # # 82 LYS HA 82 LYS HB+ 3.00 (# 3438:20 Unique 2.38, 2.79 A) &rst ixpk= 3438, nxpk= 20, iat=1316, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2=1318,1319, &end # # 0 AMB 20-2:3441 0 AMB 20-1:3441 4.00 (# 3441:20 Double Ambig) &rst ixpk= 3441, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.35, r4= 6.85, igr1=1286,1287, 231, 232, igr2=1277,1278, 222, 223, &end # # 0 AMB 20-2:3442 0 AMB 20-1:3442 4.00 (# 3442:20 Double Ambig) &rst ixpk= 3442, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.27, r4= 7.77, igr1= 648, 649, 650,1538,1539,1540,1542,1543,1544, igr2=1277,1278, 222, 223, &end # # 80 LYS HA 80 LYS HB- 3.00 (# 3443:20 Unique 2.27, 2.74 A) &rst ixpk= 3443, nxpk= 20, iat=1275, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2=1277,1278, &end # # 77 ASP HB+ 80 LYS HB- 4.00 (# 3444:20 Unique 2.07, 4.33 A) &rst ixpk= 3444, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1244,1245, igr2=1277,1278, &end # # 0 AMB 20-2:3445 0 AMB 20-1:3445 3.00 (# 3445:20 Double Ambig) &rst ixpk= 3445, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1=1280,1281,2176,2177, igr2=1277,1278,2173,2174, &end # # 6 PRO HD- 0 AMB 20-1:3448 5.00 (# 3448:20 Single Ambig) &rst ixpk= 3448, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 104, 105, igr2= 110, 111, 141, 142, &end # # 57 LYS HE- 57 LYS HB- 4.00 (# 3449:20 Unique 2.00, 3.62 A) &rst ixpk= 3449, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 932, 933, igr2= 923, 924, &end # # 0 AMB 20-2:3451 0 AMB 20-1:3451 3.00 (# 3451:20 Double Ambig) &rst ixpk= 3451, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.46, r4= 6.96, igr1= 152, 153, 8, 9, 207, 208,2161,2162,1944,1945, igr2= 141, 142, 141, 142, 222, 223, 923, 924, 110, 111, &end # # 57 LYS HG+ 57 LYS HB- 4.00 (# 3452:20 Unique 2.26, 2.74 A) &rst ixpk= 3452, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 926, 927, igr2= 923, 924, &end # # 104 ASP HB- 8 PRO HB+ 6.00 (# 3453:20 Unique 5.89, 7.66 A) &rst ixpk= 3453, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=1647,1648, igr2= 141, 142, &end # # 0 AMB 20-2:3459 0 AMB 20-1:3459 6.00 (# 3459:20 Double Ambig) &rst ixpk= 3459, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.52, r4=10.02, igr1= 855, 856,2158,2159, igr2= 923, 924, 923, 924, &end # # 57 LYS HG+ 57 LYS HB+ 4.00 (# 3460:20 Unique 2.26, 2.74 A) &rst ixpk= 3460, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 926, 927, igr2= 923, 924, &end # # 114 TYR HB- 35 HIS HB+ 6.00 (# 3466:20 Unique 1.95, 3.58 A) &rst ixpk= 3466, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=1794,1795, igr2= 567, 568, &end # # 0 AMB 20-2:3467 0 AMB 20-1:3467 6.00 (# 3467:20 Double Ambig) &rst ixpk= 3467, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.52, r4=10.02, igr1=2083,2084,1773,1774, igr2= 567, 568, 567, 568, &end # # 0 AMB 20-2:3474 92 GLN HG- 6.00 (# 3474:20 Single Ambig) &rst ixpk= 3474, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.81, r4= 9.31, igr1= 890, 891, 887, 888,1433, igr2=1469,1470, &end # # 5 GLN HA 0 AMB 20-1:3475 6.00 (# 3475:20 Single Ambig) &rst ixpk= 3475, nxpk= 20, iat= 88, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr2= 141, 142, 110, 111, &end # # 8 PRO HD+ 8 PRO HB- 6.00 (# 3476:20 Unique 3.53, 3.89 A) &rst ixpk= 3476, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 135, 136, igr2= 141, 142, &end # # 8 PRO HG- 8 PRO HB- 3.00 (# 3477:20 Unique 2.30, 2.59 A) &rst ixpk= 3477, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 138, 139, igr2= 141, 142, &end # # 0 AMB 20-2:3484 138 LYS HB- 5.00 (# 3484:20 Single Ambig) &rst ixpk= 3484, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1=2201,2202,2235,2236, igr2=2173,2174, &end # # 0 AMB 20-2:3485 0 AMB 20-1:3485 3.00 (# 3485:20 Double Ambig) &rst ixpk= 3485, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.45, r4= 5.95, igr1=1280,1281,2176,2177, 730, 731, igr2=1277,1278,2173,2174, 727, 728, &end # # 8 PRO HA 8 PRO HB+ 3.00 (# 3487:20 Unique 2.30, 2.52 A) &rst ixpk= 3487, nxpk= 20, iat= 144, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2= 141, 142, &end # # 0 AMB 20-2:3489 0 AMB 20-1:3489 4.00 (# 3489:20 Double Ambig) &rst ixpk= 3489, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16, igr1= 507, 88, igr2=1884,1885, 141, 142, &end # # 9 GLU HG+ 8 PRO HB+ 4.00 (# 3490:20 Unique 3.06, 5.06 A) &rst ixpk= 3490, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 155, 156, igr2= 141, 142, &end # # 0 AMB 20-2:3493 0 AMB 20-1:3493 4.00 (# 3493:20 Double Ambig) &rst ixpk= 3493, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1431, 104, 105, igr2=1469,1470, 110, 111, &end # # 81 ILE QD1 78 PRO HB+ 6.00 (# 3496:20 Unique 3.59, 5.44 A) &rst ixpk= 3496, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1308,1309,1310, igr2=1259,1260, &end # # 78 PRO HD- 78 PRO HB+ 3.00 (# 3497:20 Unique 3.53, 3.89 A) &rst ixpk= 3497, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=1253,1254, igr2=1259,1260, &end # # 138 LYS HA 138 LYS HB- 3.00 (# 3498:20 Unique 2.23, 2.60 A) &rst ixpk= 3498, nxpk= 20, iat=2171, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2=2173,2174, &end # # 0 AMB 20-2:3499 0 AMB 20-1:3499 3.00 (# 3499:20 Double Ambig) &rst ixpk= 3499, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 678,1355, igr2= 727, 728,1277,1278, &end # # 138 LYS HA 138 LYS HB+ 4.00 (# 3500:20 Unique 2.23, 2.60 A) &rst ixpk= 3500, nxpk= 20, iat=2171, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=2173,2174, &end # # 45 LYS HA 45 LYS HB+ 3.00 (# 3501:20 Unique 2.32, 2.70 A) &rst ixpk= 3501, nxpk= 20, iat= 725, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2= 727, 728, &end # # 10 LEU MDX 8 PRO HB+ 6.00 (# 3503:20 Unique 4.67, 6.99 A) &rst ixpk= 3503, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 172, 173, 174, 176, 177, 178, igr2= 141, 142, &end # # 0 AMB 20-2:3504 0 AMB 20-1:3504 3.00 (# 3504:20 Double Ambig) &rst ixpk= 3504, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1= 138, 139,1614,1615, igr2= 141, 142, 141, 142, &end # # 0 AMB 20-2:3505 119 LYS HB- 4.00 (# 3505:20 Single Ambig) &rst ixpk= 3505, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1882, 498, 499, igr2=1884,1885, &end # # 0 AMB 20-2:3507 0 AMB 20-1:3507 4.00 (# 3507:20 Double Ambig) &rst ixpk= 3507, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1882, 498, 499, igr2=1884,1885,1884,1885, &end # # 0 AMB 20-2:3508 0 AMB 20-1:3508 3.00 (# 3508:20 Double Ambig) &rst ixpk= 3508, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1=1890,1891,1887,1888, igr2=1884,1885,1884,1885, &end # # 114 TYR HB+ 35 HIS HB+ 5.00 (# 3514:20 Unique 1.95, 3.58 A) &rst ixpk= 3514, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1794,1795, igr2= 567, 568, &end # # 90 ILE HA 92 GLN HG- 6.00 (# 3516:20 Unique 3.48, 4.84 A) &rst ixpk= 3516, nxpk= 20, iat=1431, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=1469,1470, &end # # 78 PRO HD+ 78 PRO HB- 3.00 (# 3524:20 Unique 3.53, 3.89 A) &rst ixpk= 3524, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=1253,1254, igr2=1259,1260, &end # # 8 PRO HD+ 8 PRO HB- 6.00 (# 3526:20 Unique 3.53, 3.89 A) &rst ixpk= 3526, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 135, 136, igr2= 141, 142, &end # # 0 AMB 20-2:3528 8 PRO HB- 4.00 (# 3528:20 Single Ambig) &rst ixpk= 3528, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16, igr1= 138, 139,1614,1615, igr2= 141, 142, &end # # 78 PRO HA 78 PRO HB- 3.00 (# 3530:20 Unique 2.30, 2.52 A) &rst ixpk= 3530, nxpk= 20, iat=1262, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2=1259,1260, &end # # 78 PRO HG- 78 PRO HB- 3.00 (# 3531:20 Unique 2.30, 2.59 A) &rst ixpk= 3531, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=1256,1257, igr2=1259,1260, &end # # 78 PRO HD+ 78 PRO HB+ 3.00 (# 3533:20 Unique 3.53, 3.89 A) &rst ixpk= 3533, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=1253,1254, igr2=1259,1260, &end # # 78 PRO HA 78 PRO HB+ 3.00 (# 3534:20 Unique 2.30, 2.52 A) &rst ixpk= 3534, nxpk= 20, iat=1262, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2=1259,1260, &end # # 48 MET HB+ 45 LYS HB+ 4.00 (# 3538:20 Unique 3.77, 5.02 A) &rst ixpk= 3538, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 774, 775, igr2= 727, 728, &end # # 27 ILE QG2 119 LYS HB- 6.00 (# 3540:20 Unique 3.76, 5.51 A) &rst ixpk= 3540, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 440, 441, 442, igr2=1884,1885, &end # # 109 GLU HG- 109 GLU HB- 3.00 (# 3541:20 Unique 2.28, 2.76 A) &rst ixpk= 3541, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=1721,1722, igr2=1718,1719, &end # # 109 GLU HA 109 GLU HB- 3.00 (# 3542:20 Unique 2.52, 2.83 A) &rst ixpk= 3542, nxpk= 20, iat=1716, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2=1718,1719, &end # # 119 LYS HG- 119 LYS HB+ 5.00 (# 3544:20 Unique 2.26, 2.73 A) &rst ixpk= 3544, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1887,1888, igr2=1884,1885, &end # # 48 MET HA 133 MET HG- 6.00 (# 3552:20 Unique 5.93, 6.67 A) &rst ixpk= 3552, nxpk= 20, iat= 772, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=2086,2087, &end # # 0 AMB 20-2:3554 0 AMB 20-1:3554 6.00 (# 3554:20 Double Ambig) &rst ixpk= 3554, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.52, r4=10.02, igr1=2074,2075,2056,2057, igr2=2086,2087,2122,2123, &end # # 65 VAL HA 92 GLN HG- 6.00 (# 3555:20 Unique 2.01, 4.12 A) &rst ixpk= 3555, nxpk= 20, iat=1059, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=1469,1470, &end # # 0 AMB 20-2:3556 92 GLN HG- 5.00 (# 3556:20 Single Ambig) &rst ixpk= 3556, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.34, r4= 7.84, igr1= 890, 891, 887, 888,1433, igr2=1469,1470, &end # # 0 AMB 20-2:3557 0 AMB 20-1:3557 6.00 (# 3557:20 Double Ambig) &rst ixpk= 3557, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.69, r4=11.19, igr1=1047,1048,1049,1051,1052,1053,2139,2140, igr2=1469,1470,2122,2123, &end # # 90 ILE HG1- 92 GLN HG+ 5.00 (# 3560:20 Unique 4.45, 6.55 A) &rst ixpk= 3560, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1439,1440, igr2=1469,1470, &end # # 46 GLU HG- 45 LYS HB+ 3.00 (# 3563:20 Unique 3.08, 4.61 A) &rst ixpk= 3563, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 752, 753, igr2= 727, 728, &end # # 0 AMB 20-2:3577 0 AMB 20-1:3577 3.00 (# 3577:20 Double Ambig) &rst ixpk= 3577, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.45, r4= 5.95, igr1= 805, 806,2083,2084, 8, 9, igr2=2086,2087,2086,2087, 11, 12, &end # # 133 MET HB+ 133 MET HG+ 3.00 (# 3579:20 Unique 2.27, 2.73 A) &rst ixpk= 3579, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=2083,2084, igr2=2086,2087, &end # # 0 AMB 20-2:3580 0 AMB 20-1:3580 5.00 (# 3580:20 Double Ambig) &rst ixpk= 3580, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.24, r4= 8.74, igr1=2090,2091,2092,2106,2107, igr2=2086,2087,2122,2123, &end # # 0 AMB 20-2:3581 0 AMB 20-1:3581 6.00 (# 3581:20 Double Ambig) &rst ixpk= 3581, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=12.00, r4=12.50, igr1=2106,2107,2176,2177,1439,1440,2198,2199, igr2=2122,2123,2122,2123,1469,1470,2122,2123, &end # # 90 ILE QG2 92 GLN HG+ 6.00 (# 3582:20 Unique 2.00, 4.18 A) &rst ixpk= 3582, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1435,1436,1437, igr2=1469,1470, &end # # 1 MET ME 1 MET HG- 4.00 (# 3591:20 Unique 2.03, 3.51 A) &rst ixpk= 3591, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 15, 16, 17, igr2= 11, 12, &end # # 0 AMB 20-2:3592 1 MET HG- 4.00 (# 3592:20 Single Ambig) &rst ixpk= 3592, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1667, 6, igr2= 11, 12, &end # # 123 LEU MDX 1 MET HG- 5.00 (# 3593:20 Unique 2.19, 5.98 A) &rst ixpk= 3593, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1949,1950,1951,1953,1954,1955, igr2= 11, 12, &end # # 0 AMB 20-2:3595 0 AMB 20-1:3595 6.00 (# 3595:20 Double Ambig) &rst ixpk= 3595, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.52, r4=10.02, igr1=2195,2196,1614,1615, igr2=2122,2123, 11, 12, &end # # 0 AMB 20-2:3596 135 MET HB- 4.00 (# 3596:20 Single Ambig) &rst ixpk= 3596, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=2120,2056,2057, igr2=2122,2123, &end # # 0 AMB 20-2:3597 0 AMB 20-1:3597 4.00 (# 3597:20 Double Ambig) &rst ixpk= 3597, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16, igr1=1667, 6, igr2= 11, 12, 11, 12, &end # # 0 AMB 20-2:3600 0 AMB 20-1:3600 3.00 (# 3600:20 Double Ambig) &rst ixpk= 3600, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1=2129,2130,2131, 90, 91, igr2=2122,2123, 11, 12, &end # # 0 AMB 20-2:3601 133 MET HG- 4.00 (# 3601:20 Single Ambig) &rst ixpk= 3601, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16, igr1= 805, 806,2083,2084, igr2=2086,2087, &end # # 1 MET ME 1 MET HG+ 4.00 (# 3602:20 Unique 2.03, 3.51 A) &rst ixpk= 3602, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 15, 16, 17, igr2= 11, 12, &end # # 123 LEU MDX 1 MET HG+ 5.00 (# 3603:20 Unique 2.19, 5.98 A) &rst ixpk= 3603, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1949,1950,1951,1953,1954,1955, igr2= 11, 12, &end # # 0 AMB 20-2:3604 0 AMB 20-1:3604 6.00 (# 3604:20 Double Ambig) &rst ixpk= 3604, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=11.44, r4=11.94, igr1=2144,2145,2146,2148,2149,2150,1949,1950,1951,1953, 1954,1955, igr2=2086,2087, 11, 12, &end # # 136 LEU MDY 133 MET HG- 6.00 (# 3605:20 Unique 1.98, 6.35 A) &rst ixpk= 3605, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1=2144,2145,2146,2148,2149,2150, igr2=2086,2087, &end # # 135 MET HA 135 MET HB+ 4.00 (# 3606:20 Unique 2.34, 2.76 A) &rst ixpk= 3606, nxpk= 20, iat=2120, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=2122,2123, &end # # 143 VAL HA 143 VAL HB 3.00 (# 3608:20 Unique 2.73, 2.87 A) &rst ixpk= 3608, nxpk= 20, iat=2271,2273, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 140 VAL HA 143 VAL HB 4.00 (# 3609:20 Unique 2.65, 2.95 A) &rst ixpk= 3609, nxpk= 20, iat=2217,2273, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 116 VAL MGY 143 VAL HB 3.00 (# 3610:20 Unique 2.16, 4.08 A) &rst ixpk= 3610, nxpk= 20, iat= -1,2273, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=1838,1839,1840,1842,1843,1844, &end # # 133 MET ME 133 MET HG+ 6.00 (# 3618:20 Unique 2.52, 3.74 A) &rst ixpk= 3618, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=2090,2091,2092, igr2=2086,2087, &end # # 0 AMB 20-2:3619 0 AMB 20-1:3619 6.00 (# 3619:20 Double Ambig) &rst ixpk= 3619, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.90, r4=11.40, igr1=2106,2107,2176,2177,2198,2199, igr2=2122,2123,2122,2123,2122,2123, &end # # 135 MET ME 135 MET HB+ 3.00 (# 3620:20 Unique 1.95, 3.55 A) &rst ixpk= 3620, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=2129,2130,2131, igr2=2122,2123, &end # # 0 AMB 20-2:3623 143 VAL HB 3.00 (# 3623:20 Single Ambig) &rst ixpk= 3623, nxpk= 20, iat= -1,2273, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1=2275,2276,2277,2279,2280,2281,2275,2276,2277,2279, 2280,2281, &end # # 140 VAL MGY 143 VAL HB 6.00 (# 3624:20 Unique 3.60, 5.39 A) &rst ixpk= 3624, nxpk= 20, iat= -1,2273, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=2221,2222,2223,2225,2226,2227, &end # # 71 ARG HG- 71 ARG HB+ 3.00 (# 3631:20 Unique 2.36, 2.76 A) &rst ixpk= 3631, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=1154,1155, igr2=1151,1152, &end # # 144 LEU HA 148 GLU HB- 4.00 (# 3640:20 Unique 3.43, 4.21 A) &rst ixpk= 3640, nxpk= 20, iat=2287, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=2347,2348, &end # # 71 ARG HA 71 ARG HB- 4.00 (# 3642:20 Unique 2.70, 2.88 A) &rst ixpk= 3642, nxpk= 20, iat=1149, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1151,1152, &end # # 71 ARG HD- 71 ARG HB- 5.00 (# 3643:20 Unique 2.13, 2.94 A) &rst ixpk= 3643, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1157,1158, igr2=1151,1152, &end # # 140 VAL MGX 140 VAL HB 3.00 (# 3646:20 Unique 2.23, 2.65 A) &rst ixpk= 3646, nxpk= 20, iat= -1,2219, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=2221,2222,2223,2225,2226,2227, &end # # 140 VAL MGY 140 VAL HB 3.00 (# 3647:20 Unique 2.23, 2.65 A) &rst ixpk= 3647, nxpk= 20, iat= -1,2219, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=2221,2222,2223,2225,2226,2227, &end # # 137 GLU HA 140 VAL HB 5.00 (# 3649:20 Unique 2.92, 3.26 A) &rst ixpk= 3649, nxpk= 20, iat=2156,2219, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:3650 124 ARG HB- 5.00 (# 3650:20 Single Ambig) &rst ixpk= 3650, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1=2275,2276,2277,2279,2280,2281,2275,2276,2277,2279, 2280,2281, igr2=1963,1964, &end # # 71 ARG HD- 71 ARG HB- 5.00 (# 3656:20 Unique 2.13, 2.94 A) &rst ixpk= 3656, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1157,1158, igr2=1151,1152, &end # # 140 VAL HA 140 VAL HB 5.00 (# 3657:20 Unique 2.52, 2.89 A) &rst ixpk= 3657, nxpk= 20, iat=2217,2219, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 147 THR HA 148 GLU HB+ 5.00 (# 3659:20 Unique 4.43, 5.27 A) &rst ixpk= 3659, nxpk= 20, iat=2331, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=2347,2348, &end # # 71 ARG HA 71 ARG HB+ 5.00 (# 3669:20 Unique 2.70, 2.88 A) &rst ixpk= 3669, nxpk= 20, iat=1149, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1151,1152, &end # # 71 ARG HD- 71 ARG HB+ 5.00 (# 3670:20 Unique 2.13, 2.94 A) &rst ixpk= 3670, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1157,1158, igr2=1151,1152, &end # # 49 PRO HA 49 PRO HB- 4.00 (# 3685:20 Unique 2.30, 2.52 A) &rst ixpk= 3685, nxpk= 20, iat= 797, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 794, 795, &end # # 49 PRO HD+ 49 PRO HB- 6.00 (# 3686:20 Unique 3.53, 3.89 A) &rst ixpk= 3686, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 788, 789, igr2= 794, 795, &end # # 49 PRO HD- 49 PRO HB- 5.00 (# 3687:20 Unique 3.53, 3.89 A) &rst ixpk= 3687, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 788, 789, igr2= 794, 795, &end # # 148 GLU HG+ 148 GLU HB- 3.00 (# 3692:20 Unique 2.27, 2.72 A) &rst ixpk= 3692, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=2350,2351, igr2=2347,2348, &end # # 51 VAL MGY 51 VAL HB 3.00 (# 3694:20 Unique 2.23, 2.65 A) &rst ixpk= 3694, nxpk= 20, iat= -1, 822, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 824, 825, 826, 828, 829, 830, &end # # 71 ARG HA 69 MET HG- 4.00 (# 3695:20 Unique 3.34, 4.00 A) &rst ixpk= 3695, nxpk= 20, iat=1149, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1123,1124, &end # # 0 AMB 20-2:3696 69 MET HG- 3.00 (# 3696:20 Single Ambig) &rst ixpk= 3696, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1=1151,1152,1704,1705,1154,1155, igr2=1123,1124, &end # # 148 GLU HG+ 148 GLU HB+ 3.00 (# 3699:20 Unique 2.27, 2.72 A) &rst ixpk= 3699, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=2350,2351, igr2=2347,2348, &end # # 20 GLU HA 20 GLU HB- 4.00 (# 3709:20 Unique 2.40, 2.77 A) &rst ixpk= 3709, nxpk= 20, iat= 316, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 318, 319, &end # # 20 GLU HG- 20 GLU HB- 5.00 (# 3710:20 Unique 2.27, 2.69 A) &rst ixpk= 3710, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 321, 322, igr2= 318, 319, &end # # 20 GLU HG+ 20 GLU HB- 5.00 (# 3711:20 Unique 2.27, 2.69 A) &rst ixpk= 3711, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 321, 322, igr2= 318, 319, &end # # 20 GLU HG- 20 GLU HB- 4.00 (# 3712:20 Unique 2.27, 2.69 A) &rst ixpk= 3712, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 321, 322, igr2= 318, 319, &end # # 20 GLU HG+ 20 GLU HB+ 5.00 (# 3713:20 Unique 2.27, 2.69 A) &rst ixpk= 3713, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 321, 322, igr2= 318, 319, &end # # 51 VAL HA 51 VAL HB 5.00 (# 3723:20 Unique 2.69, 2.81 A) &rst ixpk= 3723, nxpk= 20, iat= 820, 822, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 48 MET HA 51 VAL HB 3.00 (# 3724:20 Unique 2.72, 3.00 A) &rst ixpk= 3724, nxpk= 20, iat= 772, 822, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 51 VAL MGX 51 VAL HB 4.00 (# 3725:20 Unique 2.23, 2.65 A) &rst ixpk= 3725, nxpk= 20, iat= -1, 822, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 824, 825, 826, 828, 829, 830, &end # # 51 VAL HA 51 VAL HB 5.00 (# 3726:20 Unique 2.69, 2.81 A) &rst ixpk= 3726, nxpk= 20, iat= 820, 822, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 49 PRO HA 49 PRO HB+ 3.00 (# 3730:20 Unique 2.30, 2.52 A) &rst ixpk= 3730, nxpk= 20, iat= 797, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2= 794, 795, &end # # 20 GLU HA 20 GLU HB+ 4.00 (# 3737:20 Unique 2.40, 2.77 A) &rst ixpk= 3737, nxpk= 20, iat= 316, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 318, 319, &end # # 70 PRO HD- 69 MET HG+ 5.00 (# 3741:20 Unique 2.60, 4.18 A) &rst ixpk= 3741, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1134,1135, igr2=1123,1124, &end # # 0 AMB 20-2:3743 0 AMB 20-1:3743 3.00 (# 3743:20 Double Ambig) &rst ixpk= 3743, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1=1127,1128,1129,1120,1121, igr2=1123,1124,1123,1124, &end # # 70 PRO HD- 69 MET HG- 5.00 (# 3747:20 Unique 2.60, 4.18 A) &rst ixpk= 3747, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1134,1135, igr2=1123,1124, &end # # 103 THR MG2 69 MET HG+ 6.00 (# 3758:20 Unique 4.45, 7.62 A) &rst ixpk= 3758, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1635,1636,1637, igr2=1123,1124, &end # # 57 LYS HE- 55 ARG HB- 6.00 (# 3759:20 Unique 6.36, 7.54 A) &rst ixpk= 3759, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 932, 933, igr2= 887, 888, &end # # 4 ARG HA 122 GLN HB- 5.00 (# 3760:20 Unique 2.97, 4.88 A) &rst ixpk= 3760, nxpk= 20, iat= 64, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1927,1928, &end # # 122 GLN HA 122 GLN HB- 4.00 (# 3761:20 Unique 2.26, 2.69 A) &rst ixpk= 3761, nxpk= 20, iat=1925, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1927,1928, &end # # 4 ARG HA 122 GLN HB+ 5.00 (# 3763:20 Unique 2.97, 4.88 A) &rst ixpk= 3763, nxpk= 20, iat= 64, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1927,1928, &end # # 122 GLN HG- 122 GLN HB+ 3.00 (# 3764:20 Unique 2.30, 2.77 A) &rst ixpk= 3764, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=1930,1931, igr2=1927,1928, &end # # 52 ASN HA 55 ARG HB- 6.00 (# 3768:20 Unique 2.06, 3.34 A) &rst ixpk= 3768, nxpk= 20, iat= 836, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 887, 888, &end # # 22 THR HB 23 ARG HB+ 6.00 (# 3773:20 Unique 4.23, 5.40 A) &rst ixpk= 3773, nxpk= 20, iat= 349, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 363, 364, &end # # 10 LEU MDX 23 ARG HB+ 6.00 (# 3775:20 Unique 1.98, 5.05 A) &rst ixpk= 3775, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 172, 173, 174, 176, 177, 178, igr2= 363, 364, &end # # 0 AMB 20-2:3776 0 AMB 20-1:3776 6.00 (# 3776:20 Double Ambig) &rst ixpk= 3776, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.90, r4=11.40, igr1= 447, 448, 449, 424, 425, 426, 428, 429, 430, igr2= 363, 364, 363, 364, &end # # 52 ASN HA 55 ARG HB+ 6.00 (# 3777:20 Unique 2.06, 3.34 A) &rst ixpk= 3777, nxpk= 20, iat= 836, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 887, 888, &end # # 122 GLN HA 122 GLN HB+ 4.00 (# 3778:20 Unique 2.26, 2.69 A) &rst ixpk= 3778, nxpk= 20, iat=1925, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1927,1928, &end # # 55 ARG HA 55 ARG HB- 6.00 (# 3782:20 Unique 2.33, 2.79 A) &rst ixpk= 3782, nxpk= 20, iat= 885, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 887, 888, &end # # 55 ARG HA 55 ARG HB- 6.00 (# 3783:20 Unique 2.33, 2.79 A) &rst ixpk= 3783, nxpk= 20, iat= 885, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 887, 888, &end # # 54 PHE HB+ 55 ARG HB+ 6.00 (# 3786:20 Unique 4.12, 5.63 A) &rst ixpk= 3786, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 867, 868, igr2= 887, 888, &end # # 88 HIS HA 88 HIS HB- 4.00 (# 3790:20 Unique 2.30, 2.76 A) &rst ixpk= 3790, nxpk= 20, iat=1402, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1404,1405, &end # # 0 AMB 20-2:3801 9 GLU HB- 3.00 (# 3801:20 Single Ambig) &rst ixpk= 3801, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 155, 156, 141, 142, igr2= 152, 153, &end # # 8 PRO HA 9 GLU HB+ 6.00 (# 3808:20 Unique 4.52, 5.42 A) &rst ixpk= 3808, nxpk= 20, iat= 144, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 152, 153, &end # # 23 ARG HA 23 ARG HB+ 3.00 (# 3809:20 Unique 2.34, 2.51 A) &rst ixpk= 3809, nxpk= 20, iat= 361, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2= 363, 364, &end # # 22 THR HB 23 ARG HB+ 6.00 (# 3810:20 Unique 4.23, 5.40 A) &rst ixpk= 3810, nxpk= 20, iat= 349, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 363, 364, &end # # 10 LEU MDX 23 ARG HB+ 6.00 (# 3813:20 Unique 1.98, 5.05 A) &rst ixpk= 3813, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 172, 173, 174, 176, 177, 178, igr2= 363, 364, &end # # 88 HIS HA 88 HIS HB+ 5.00 (# 3817:20 Unique 2.30, 2.76 A) &rst ixpk= 3817, nxpk= 20, iat=1402, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1404,1405, &end # # 52 ASN HA 55 ARG HB- 6.00 (# 3818:20 Unique 2.06, 3.34 A) &rst ixpk= 3818, nxpk= 20, iat= 836, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 887, 888, &end # # 9 GLU HG- 9 GLU HB+ 3.00 (# 3823:20 Unique 2.31, 2.72 A) &rst ixpk= 3823, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 155, 156, igr2= 152, 153, &end # # 42 HIS HA 42 HIS HB+ 4.00 (# 3828:20 Unique 2.22, 2.66 A) &rst ixpk= 3828, nxpk= 20, iat= 678, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 680, 681, &end # # 85 ALA HA 88 HIS HB- 6.00 (# 3829:20 Unique 1.98, 3.21 A) &rst ixpk= 3829, nxpk= 20, iat=1367, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=1404,1405, &end # # 15 ALA MB 68 HIS HB+ 5.00 (# 3837:20 Unique 5.71, 7.17 A) &rst ixpk= 3837, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 244, 245, 246, igr2=1103,1104, &end # # 99 ASP HB- 13 GLU HB- 6.00 (# 3840:20 Unique 3.68, 6.75 A) &rst ixpk= 3840, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=1575,1576, igr2= 207, 208, &end # # 9 GLU HA 9 GLU HB- 3.00 (# 3842:20 Unique 2.34, 2.63 A) &rst ixpk= 3842, nxpk= 20, iat= 150, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2= 152, 153, &end # # 11 THR MG2 9 GLU HB- 4.00 (# 3843:20 Unique 2.02, 4.66 A) &rst ixpk= 3843, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 188, 189, 190, igr2= 152, 153, &end # # 11 THR MG2 9 GLU HB+ 4.00 (# 3846:20 Unique 2.02, 4.66 A) &rst ixpk= 3846, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 188, 189, 190, igr2= 152, 153, &end # # 29 GLU HA 119 LYS HD+ 4.00 (# 3848:20 Unique 1.99, 2.65 A) &rst ixpk= 3848, nxpk= 20, iat= 462, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1890,1891, &end # # 119 LYS HE+ 119 LYS HD- 3.00 (# 3849:20 Unique 2.27, 2.72 A) &rst ixpk= 3849, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=1893,1894, igr2=1890,1891, &end # # 0 AMB 20-2:3858 42 HIS HB- 5.00 (# 3858:20 Single Ambig) &rst ixpk= 3858, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 697, 698, 727, 728,1770,1771, igr2= 680, 681, &end # # 42 HIS HA 42 HIS HB- 4.00 (# 3859:20 Unique 2.22, 2.66 A) &rst ixpk= 3859, nxpk= 20, iat= 678, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 680, 681, &end # # 0 AMB 20-2:3862 0 AMB 20-1:3862 5.00 (# 3862:20 Double Ambig) &rst ixpk= 3862, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.09, r4= 9.59, igr1= 697, 698, 727, 728,1770,1771, igr2= 680, 681, 680, 681, 680, 681, &end # # 96 VAL HA 68 HIS HB- 5.00 (# 3867:20 Unique 1.99, 3.59 A) &rst ixpk= 3867, nxpk= 20, iat=1534, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1103,1104, &end # # 96 VAL MGY 68 HIS HB+ 3.00 (# 3875:20 Unique 1.96, 4.17 A) &rst ixpk= 3875, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1=1538,1539,1540,1542,1543,1544, igr2=1103,1104, &end # # 83 GLU HA 83 GLU HB- 3.00 (# 3876:20 Unique 2.38, 2.81 A) &rst ixpk= 3876, nxpk= 20, iat=1338, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2=1340,1341, &end # # 83 GLU HG- 83 GLU HB- 3.00 (# 3877:20 Unique 2.27, 2.70 A) &rst ixpk= 3877, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=1343,1344, igr2=1340,1341, &end # # 0 AMB 20-2:3879 0 AMB 20-1:3879 3.00 (# 3879:20 Double Ambig) &rst ixpk= 3879, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1=2252,2253,2252,2253, igr2=2249,2250,2249,2250, &end # # 0 AMB 20-2:3880 0 AMB 20-1:3880 4.00 (# 3880:20 Double Ambig) &rst ixpk= 3880, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.59, r4= 7.09, igr1=2195,2196,2308,2309,2310, igr2=2249,2250,2249,2250, &end # # 142 ARG HD+ 142 ARG HB+ 4.00 (# 3881:20 Unique 2.24, 3.36 A) &rst ixpk= 3881, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=2255,2256, igr2=2249,2250, &end # # 139 ARG HD- 142 ARG HB+ 5.00 (# 3882:20 Unique 2.74, 4.08 A) &rst ixpk= 3882, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=2201,2202, igr2=2249,2250, &end # # 8 PRO HA 9 GLU HB+ 6.00 (# 3887:20 Unique 4.52, 5.42 A) &rst ixpk= 3887, nxpk= 20, iat= 144, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 152, 153, &end # # 8 PRO HD- 9 GLU HB+ 6.00 (# 3888:20 Unique 4.67, 6.54 A) &rst ixpk= 3888, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 135, 136, igr2= 152, 153, &end # # 0 AMB 20-2:3891 0 AMB 20-1:3891 6.00 (# 3891:20 Double Ambig) &rst ixpk= 3891, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1=1882,2345, igr2=1890,1891,1890,1891, &end # # 119 LYS HE+ 119 LYS HD+ 3.00 (# 3892:20 Unique 2.27, 2.72 A) &rst ixpk= 3892, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=1893,1894, igr2=1890,1891, &end # # 119 LYS HG- 119 LYS HD+ 3.00 (# 3893:20 Unique 2.27, 2.74 A) &rst ixpk= 3893, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=1887,1888, igr2=1890,1891, &end # # 0 AMB 20-2:3894 119 LYS HD- 6.00 (# 3894:20 Single Ambig) &rst ixpk= 3894, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=1882,2345, igr2=1890,1891, &end # # 29 GLU HA 119 LYS HD- 5.00 (# 3895:20 Unique 1.99, 2.65 A) &rst ixpk= 3895, nxpk= 20, iat= 462, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1890,1891, &end # # 119 LYS HG- 119 LYS HD- 4.00 (# 3896:20 Unique 2.27, 2.74 A) &rst ixpk= 3896, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1887,1888, igr2=1890,1891, &end # # 57 LYS HA 57 LYS HD- 5.00 (# 3898:20 Unique 2.09, 4.08 A) &rst ixpk= 3898, nxpk= 20, iat= 921, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 929, 930, &end # # 57 LYS HE- 57 LYS HD- 4.00 (# 3899:20 Unique 2.27, 2.71 A) &rst ixpk= 3899, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 932, 933, igr2= 929, 930, &end # # 53 GLU HG- 57 LYS HD- 5.00 (# 3900:20 Unique 2.26, 4.84 A) &rst ixpk= 3900, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 855, 856, igr2= 929, 930, &end # # 57 LYS HG- 57 LYS HD- 3.00 (# 3901:20 Unique 2.28, 2.68 A) &rst ixpk= 3901, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 926, 927, igr2= 929, 930, &end # # 57 LYS HG+ 57 LYS HD- 4.00 (# 3902:20 Unique 2.28, 2.68 A) &rst ixpk= 3902, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 926, 927, igr2= 929, 930, &end # # 57 LYS HE- 57 LYS HD+ 4.00 (# 3905:20 Unique 2.27, 2.71 A) &rst ixpk= 3905, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 932, 933, igr2= 929, 930, &end # # 45 LYS HD+ 42 HIS HB- 6.00 (# 3912:20 Unique 5.55, 7.04 A) &rst ixpk= 3912, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 733, 734, igr2= 680, 681, &end # # 68 HIS HA 68 HIS HB- 5.00 (# 3929:20 Unique 2.24, 2.77 A) &rst ixpk= 3929, nxpk= 20, iat=1101, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1103,1104, &end # # 8 PRO HD- 5 GLN HB+ 6.00 (# 3933:20 Unique 2.75, 5.32 A) &rst ixpk= 3933, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 135, 136, igr2= 90, 91, &end # # 0 AMB 20-2:3935 0 AMB 20-1:3935 3.00 (# 3935:20 Double Ambig) &rst ixpk= 3935, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 88, 331, igr2= 90, 91, 402, 403, &end # # 6 PRO HD- 5 GLN HB+ 5.00 (# 3936:20 Unique 3.80, 4.68 A) &rst ixpk= 3936, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 104, 105, igr2= 90, 91, &end # # 21 VAL MGX 25 GLN HB- 4.00 (# 3939:20 Unique 1.95, 4.23 A) &rst ixpk= 3939, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 335, 336, 337, 339, 340, 341, igr2= 402, 403, &end # # 0 AMB 20-2:3941 0 AMB 20-1:3941 5.00 (# 3941:20 Double Ambig) &rst ixpk= 3941, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1402, 762,1143, igr2=1389,1390, 749, 750,1103,1104, &end # # 0 AMB 20-2:3942 0 AMB 20-1:3942 3.00 (# 3942:20 Double Ambig) &rst ixpk= 3942, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1=1534,1387, igr2=1103,1104,1389,1390, &end # # 0 AMB 20-2:3945 0 AMB 20-1:3945 3.00 (# 3945:20 Double Ambig) &rst ixpk= 3945, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.06, r4= 7.56, igr1=2176,2177,2195,2196,1357,1358,1359,1379,1380,1381, 1280,1281,1299,1321,1322,1321,1322, igr2=2158,2159,2249,2250,1389,1390,1340,1341,1103,1104, &end # # 139 ARG HB+ 142 ARG HB- 5.00 (# 3946:20 Unique 3.71, 5.39 A) &rst ixpk= 3946, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=2195,2196, igr2=2249,2250, &end # # 96 VAL MGX 68 HIS HB+ 3.00 (# 3947:20 Unique 1.96, 4.17 A) &rst ixpk= 3947, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1=1538,1539,1540,1542,1543,1544, igr2=1103,1104, &end # # 0 AMB 20-2:3948 0 AMB 20-1:3948 3.00 (# 3948:20 Double Ambig) &rst ixpk= 3948, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1=2074,2075,2247, 695, 747, igr2= 749, 750,2249,2250, &end # # 137 GLU HA 137 GLU HB- 4.00 (# 3949:20 Unique 2.26, 2.80 A) &rst ixpk= 3949, nxpk= 20, iat=2156, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=2158,2159, &end # # 0 AMB 20-2:3950 0 AMB 20-1:3950 4.00 (# 3950:20 Double Ambig) &rst ixpk= 3950, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.05, r4= 7.55, igr1=2176,2177,2198,2199, 700, igr2=2158,2159,2249,2250, 749, 750, &end # # 0 AMB 20-2:3953 0 AMB 20-1:3953 3.00 (# 3953:20 Double Ambig) &rst ixpk= 3953, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 88, 331, igr2= 90, 91, 402, 403, &end # # 86 ALA MB 87 GLU HB+ 4.00 (# 3955:20 Unique 4.08, 5.92 A) &rst ixpk= 3955, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1379,1380,1381, igr2=1389,1390, &end # # 142 ARG HD+ 142 ARG HB+ 4.00 (# 3963:20 Unique 2.24, 3.36 A) &rst ixpk= 3963, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=2255,2256, igr2=2249,2250, &end # # 61 GLN HA 30 LYS HD+ 6.00 (# 3971:20 Unique 3.25, 4.74 A) &rst ixpk= 3971, nxpk= 20, iat= 993, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 485, 486, &end # # 57 LYS HA 57 LYS HD+ 6.00 (# 3973:20 Unique 2.09, 4.08 A) &rst ixpk= 3973, nxpk= 20, iat= 921, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 929, 930, &end # # 57 LYS HG- 57 LYS HD+ 4.00 (# 3974:20 Unique 2.28, 2.68 A) &rst ixpk= 3974, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 926, 927, igr2= 929, 930, &end # # 57 LYS HG+ 57 LYS HD+ 4.00 (# 3975:20 Unique 2.28, 2.68 A) &rst ixpk= 3975, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 926, 927, igr2= 929, 930, &end # # 1 MET HA 5 GLN HB+ 5.00 (# 4000:20 Unique 1.94, 4.37 A) &rst ixpk= 4000, nxpk= 20, iat= 6, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 90, 91, &end # # 1 MET ME 5 GLN HB+ 3.00 (# 4001:20 Unique 2.01, 4.30 A) &rst ixpk= 4001, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 15, 16, 17, igr2= 90, 91, &end # # 0 AMB 20-2:4002 0 AMB 20-1:4002 5.00 (# 4002:20 Double Ambig) &rst ixpk= 4002, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.94, r4= 8.44, igr1= 138, 139, 28, 29, igr2= 90, 91, 90, 91, &end # # 25 GLN HA 25 GLN HB- 3.00 (# 4004:20 Unique 2.54, 2.83 A) &rst ixpk= 4004, nxpk= 20, iat= 400, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2= 402, 403, &end # # 146 GLU HA 146 GLU HB- 3.00 (# 4006:20 Unique 2.33, 2.67 A) &rst ixpk= 4006, nxpk= 20, iat=2316, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2=2318,2319, &end # # 146 GLU HG- 146 GLU HB- 3.00 (# 4007:20 Unique 2.26, 2.68 A) &rst ixpk= 4007, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=2321,2322, igr2=2318,2319, &end # # 137 GLU HA 137 GLU HB+ 4.00 (# 4009:20 Unique 2.26, 2.80 A) &rst ixpk= 4009, nxpk= 20, iat=2156, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=2158,2159, &end # # 0 AMB 20-2:4010 0 AMB 20-1:4010 4.00 (# 4010:20 Double Ambig) &rst ixpk= 4010, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 104, 105,2137, igr2= 90, 91,2158,2159, &end # # 0 AMB 20-2:4011 0 AMB 20-1:4011 4.00 (# 4011:20 Double Ambig) &rst ixpk= 4011, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.27, r4= 7.77, igr1=2179,2180, 333, 15, 16, 17, igr2=2158,2159, 402, 403, 90, 91, &end # # 0 AMB 20-2:4012 0 AMB 20-1:4012 5.00 (# 4012:20 Double Ambig) &rst ixpk= 4012, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.81, r4= 9.31, igr1= 138, 139,2142,2139,2140, igr2= 90, 91,2158,2159,2158,2159, &end # # 21 VAL MGX 25 GLN HB+ 4.00 (# 4013:20 Unique 1.95, 4.23 A) &rst ixpk= 4013, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 335, 336, 337, 339, 340, 341, igr2= 402, 403, &end # # 25 GLN HA 25 GLN HB+ 3.00 (# 4014:20 Unique 2.54, 2.83 A) &rst ixpk= 4014, nxpk= 20, iat= 400, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2= 402, 403, &end # # 52 ASN HB+ 53 GLU HB+ 5.00 (# 4015:20 Unique 3.96, 5.97 A) &rst ixpk= 4015, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 838, 839, igr2= 852, 853, &end # # 82 LYS HA 82 LYS HD+ 4.00 (# 4023:20 Unique 1.96, 3.09 A) &rst ixpk= 4023, nxpk= 20, iat=1316, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1324,1325, &end # # 17 LEU MDY 82 LYS HD+ 3.00 (# 4025:20 Unique 1.97, 4.19 A) &rst ixpk= 4025, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1= 283, 284, 285, 287, 288, 289, igr2=1324,1325, &end # # 29 GLU HB- 119 LYS HD- 6.00 (# 4028:20 Unique 3.95, 5.04 A) &rst ixpk= 4028, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 464, 465, igr2=1890,1891, &end # # 0 AMB 20-2:4031 0 AMB 20-1:4031 6.00 (# 4031:20 Double Ambig) &rst ixpk= 4031, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.52, r4=10.02, igr1= 995, 996, 998, 999, igr2= 485, 486, 485, 486, &end # # 29 GLU HB+ 30 LYS HD+ 4.00 (# 4033:20 Unique 2.86, 5.22 A) &rst ixpk= 4033, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 464, 465, igr2= 485, 486, &end # # 61 GLN HA 30 LYS HD- 5.00 (# 4034:20 Unique 3.25, 4.74 A) &rst ixpk= 4034, nxpk= 20, iat= 993, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 485, 486, &end # # 29 GLU HG- 30 LYS HD- 5.00 (# 4035:20 Unique 2.07, 5.12 A) &rst ixpk= 4035, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 467, 468, igr2= 485, 486, &end # # 87 GLU HA 87 GLU HB+ 3.00 (# 4043:20 Unique 2.26, 2.75 A) &rst ixpk= 4043, nxpk= 20, iat=1387, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2=1389,1390, &end # # 8 PRO HD- 5 GLN HB- 5.00 (# 4044:20 Unique 2.75, 5.32 A) &rst ixpk= 4044, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 135, 136, igr2= 90, 91, &end # # 0 AMB 20-2:4045 0 AMB 20-1:4045 3.00 (# 4045:20 Double Ambig) &rst ixpk= 4045, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1= 803, 850,1562, igr2= 852, 853, 852, 853, 207, 208, &end # # 0 AMB 20-2:4050 0 AMB 20-1:4050 5.00 (# 4050:20 Double Ambig) &rst ixpk= 4050, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.94, r4= 8.44, igr1=1343,1344, 777, 778, igr2=1324,1325, 733, 734, &end # # 0 AMB 20-2:4051 0 AMB 20-1:4051 3.00 (# 4051:20 Double Ambig) &rst ixpk= 4051, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.45, r4= 5.95, igr1= 283, 284, 285, 287, 288, 289, 648, 649, 650, igr2=1324,1325,1283,1284, &end # # 30 LYS HB+ 30 LYS HD+ 3.00 (# 4055:20 Unique 1.99, 3.01 A) &rst ixpk= 4055, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 479, 480, igr2= 485, 486, &end # # 30 LYS HB+ 30 LYS HD- 4.00 (# 4057:20 Unique 1.99, 3.01 A) &rst ixpk= 4057, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 479, 480, igr2= 485, 486, &end # # 0 AMB 20-2:4063 53 GLU HB- 3.00 (# 4063:20 Single Ambig) &rst ixpk= 4063, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 803, 850, igr2= 852, 853, &end # # 0 AMB 20-2:4064 0 AMB 20-1:4064 6.00 (# 4064:20 Double Ambig) &rst ixpk= 4064, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.52, r4=10.02, igr1=2182,2183,2109,2110, igr2=2158,2159,2158,2159, &end # # 49 PRO HD- 50 GLN HB+ 6.00 (# 4067:20 Unique 3.74, 5.52 A) &rst ixpk= 4067, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 788, 789, igr2= 805, 806, &end # # 0 AMB 20-2:4069 0 AMB 20-1:4069 3.00 (# 4069:20 Double Ambig) &rst ixpk= 4069, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1=1244,1245, 716, 717, igr2=1283,1284, 733, 734, &end # # 0 AMB 20-2:4070 0 AMB 20-1:4070 3.00 (# 4070:20 Double Ambig) &rst ixpk= 4070, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.12, r4= 6.62, igr1=1321,1322,1321,1322, 730, 731,1379,1380,1381, igr2=1324,1325,1324,1325, 733, 734,1324,1325, &end # # 138 LYS HA 138 LYS HD+ 4.00 (# 4071:20 Unique 2.04, 3.30 A) &rst ixpk= 4071, nxpk= 20, iat=2171, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=2179,2180, &end # # 44 CYS HA 44 CYS HB+ 6.00 (# 4083:20 Unique 2.27, 2.65 A) &rst ixpk= 4083, nxpk= 20, iat= 714, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 716, 717, &end # # 51 VAL MGY 50 GLN HB- 6.00 (# 4090:20 Unique 3.91, 6.50 A) &rst ixpk= 4090, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 824, 825, 826, 828, 829, 830, igr2= 805, 806, &end # # 0 AMB 20-2:4096 0 AMB 20-1:4096 3.00 (# 4096:20 Double Ambig) &rst ixpk= 4096, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1=1189,1190, 390, 391, igr2=1186,1187, 387, 388, &end # # 0 AMB 20-2:4097 0 AMB 20-1:4097 3.00 (# 4097:20 Double Ambig) &rst ixpk= 4097, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1= 803,2074,2075, igr2= 805, 806, 805, 806, &end # # 0 AMB 20-2:4101 0 AMB 20-1:4101 3.00 (# 4101:20 Double Ambig) &rst ixpk= 4101, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1=1286,1287, 736, 737, igr2=1283,1284, 733, 734, &end # # 0 AMB 20-2:4102 0 AMB 20-1:4102 4.00 (# 4102:20 Double Ambig) &rst ixpk= 4102, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.27, r4= 7.77, igr1=1201,1202,1343,1344, 777, 778, igr2=1283,1284,1324,1325, 733, 734, &end # # 0 AMB 20-2:4104 0 AMB 20-1:4104 3.00 (# 4104:20 Double Ambig) &rst ixpk= 4104, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1= 25, 26,1277,1278, igr2= 31, 32,1283,1284, &end # # 47 ALA MB 44 CYS HB- 6.00 (# 4112:20 Unique 4.36, 6.05 A) &rst ixpk= 4112, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 764, 765, 766, igr2= 716, 717, &end # # 0 AMB 20-2:4118 0 AMB 20-1:4118 4.00 (# 4118:20 Double Ambig) &rst ixpk= 4118, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16, igr1= 762, 909, igr2= 805, 806, 966, 967, &end # # 76 LEU MDY 73 GLU HB- 3.00 (# 4119:20 Unique 2.23, 5.48 A) &rst ixpk= 4119, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1=1230,1231,1232,1234,1235,1236, igr2=1186,1187, &end # # 0 AMB 20-2:4126 0 AMB 20-1:4126 3.00 (# 4126:20 Double Ambig) &rst ixpk= 4126, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 385,1184, igr2= 387, 388,1186,1187, &end # # 49 PRO HD- 50 GLN HB+ 6.00 (# 4128:20 Unique 3.74, 5.52 A) &rst ixpk= 4128, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 788, 789, igr2= 805, 806, &end # # 2 LYS HA 2 LYS HD+ 4.00 (# 4130:20 Unique 2.25, 4.41 A) &rst ixpk= 4130, nxpk= 20, iat= 23, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 31, 32, &end # # 44 CYS HA 45 LYS HD- 5.00 (# 4131:20 Unique 4.25, 4.91 A) &rst ixpk= 4131, nxpk= 20, iat= 714, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 733, 734, &end # # 2 LYS HG- 2 LYS HD+ 3.00 (# 4133:20 Unique 2.26, 2.75 A) &rst ixpk= 4133, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 28, 29, igr2= 31, 32, &end # # 139 ARG HA 139 ARG HB- 6.00 (# 4136:20 Unique 2.49, 2.86 A) &rst ixpk= 4136, nxpk= 20, iat=2193, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=2195,2196, &end # # 138 LYS HG+ 139 ARG HB+ 5.00 (# 4140:20 Unique 3.79, 6.28 A) &rst ixpk= 4140, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=2176,2177, igr2=2195,2196, &end # # 133 MET HG+ 50 GLN HB+ 6.00 (# 4153:20 Unique 1.97, 3.73 A) &rst ixpk= 4153, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=2086,2087, igr2= 805, 806, &end # # 0 AMB 20-2:4155 0 AMB 20-1:4155 3.00 (# 4155:20 Double Ambig) &rst ixpk= 4155, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.45, r4= 5.95, igr1= 557, 558, 559, 172, 173, 174, 176, 177, 178, igr2= 554, 555, 554, 555, &end # # 34 ILE QG2 34 ILE HG1+ 5.00 (# 4157:20 Unique 2.00, 3.29 A) &rst ixpk= 4157, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 550, 551, 552, igr2= 554, 555, &end # # 0 AMB 20-2:4160 139 ARG HB- 5.00 (# 4160:20 Single Ambig) &rst ixpk= 4160, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1=1838,1839,1840,1842,1843,1844,1838,1839,1840,1842, 1843,1844, igr2=2195,2196, &end # # 139 ARG HA 139 ARG HB+ 5.00 (# 4162:20 Unique 2.49, 2.86 A) &rst ixpk= 4162, nxpk= 20, iat=2193, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=2195,2196, &end # # 136 LEU MDY 139 ARG HB+ 6.00 (# 4163:20 Unique 2.22, 4.85 A) &rst ixpk= 4163, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1=2144,2145,2146,2148,2149,2150, igr2=2195,2196, &end # # 0 AMB 20-2:4165 34 ILE HG1- 3.00 (# 4165:20 Single Ambig) &rst ixpk= 4165, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1= 557, 558, 559, 172, 173, 174, 176, 177, 178, igr2= 554, 555, &end # # 34 ILE QG2 34 ILE HG1- 5.00 (# 4166:20 Unique 2.00, 3.29 A) &rst ixpk= 4166, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 550, 551, 552, igr2= 554, 555, &end # # 56 ASP HA 59 GLN HB+ 4.00 (# 4173:20 Unique 1.96, 3.01 A) &rst ixpk= 4173, nxpk= 20, iat= 909, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 966, 967, &end # # 59 GLN HA 59 GLN HB+ 4.00 (# 4174:20 Unique 2.26, 2.53 A) &rst ixpk= 4174, nxpk= 20, iat= 964, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 966, 967, &end # # 59 GLN HA 59 GLN HB- 3.00 (# 4176:20 Unique 2.26, 2.53 A) &rst ixpk= 4176, nxpk= 20, iat= 964, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2= 966, 967, &end # # 65 VAL MGX 93 PRO HG+ 5.00 (# 4178:20 Unique 1.99, 5.35 A) &rst ixpk= 4178, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1063,1064,1065,1067,1068,1069, igr2=1483,1484, &end # # 140 VAL MGX 139 ARG HB- 6.00 (# 4180:20 Unique 3.39, 6.28 A) &rst ixpk= 4180, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1=2221,2222,2223,2225,2226,2227, igr2=2195,2196, &end # # 0 AMB 20-2:4181 139 ARG HB- 6.00 (# 4181:20 Single Ambig) &rst ixpk= 4181, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1=1794,1795,2235,2236, igr2=2195,2196, &end # # 139 ARG HD+ 139 ARG HB+ 6.00 (# 4182:20 Unique 2.28, 3.28 A) &rst ixpk= 4182, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=2201,2202, igr2=2195,2196, &end # # 49 PRO HD- 49 PRO HG+ 4.00 (# 4188:20 Unique 2.30, 2.59 A) &rst ixpk= 4188, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 788, 789, igr2= 791, 792, &end # # 49 PRO HD- 49 PRO HG- 4.00 (# 4189:20 Unique 2.30, 2.59 A) &rst ixpk= 4189, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 788, 789, igr2= 791, 792, &end # # 33 LEU HB- 33 LEU HG 5.00 (# 4192:20 Unique 2.29, 2.70 A) &rst ixpk= 4192, nxpk= 20, iat= -1, 532, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 529, 530, &end # # 33 LEU HB+ 33 LEU HG 4.00 (# 4194:20 Unique 2.29, 2.70 A) &rst ixpk= 4194, nxpk= 20, iat= -1, 532, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 529, 530, &end # # 49 PRO HD+ 49 PRO HG+ 4.00 (# 4197:20 Unique 2.30, 2.59 A) &rst ixpk= 4197, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 788, 789, igr2= 791, 792, &end # # 0 AMB 20-2:4203 7 MET HG- 5.00 (# 4203:20 Single Ambig) &rst ixpk= 4203, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 172, 173, 174, 176, 177, 178, 557, 558, 559, igr2= 124, 125, &end # # 49 PRO HA 49 PRO HG- 5.00 (# 4206:20 Unique 3.88, 3.93 A) &rst ixpk= 4206, nxpk= 20, iat= 797, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 791, 792, &end # # 33 LEU HB+ 33 LEU HG 4.00 (# 4211:20 Unique 2.29, 2.70 A) &rst ixpk= 4211, nxpk= 20, iat= -1, 532, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 529, 530, &end # # 33 LEU HB- 33 LEU HG 4.00 (# 4212:20 Unique 2.29, 2.70 A) &rst ixpk= 4212, nxpk= 20, iat= -1, 532, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 529, 530, &end # # 0 AMB 20-2:4213 33 LEU HG 3.00 (# 4213:20 Single Ambig) &rst ixpk= 4213, nxpk= 20, iat= -1, 532, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1= 534, 535, 536, 538, 539, 540,1047,1048,1049,1051, 1052,1053, &end # # 33 LEU MDX 33 LEU HG 3.00 (# 4214:20 Unique 2.21, 2.64 A) &rst ixpk= 4214, nxpk= 20, iat= -1, 532, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 534, 535, 536, 538, 539, 540, &end # # 0 AMB 20-2:4215 33 LEU HG 5.00 (# 4215:20 Single Ambig) &rst ixpk= 4215, nxpk= 20, iat= -1, 532, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1017,1018,1019,1021,1022,1023,2221,2222,2223,2225, 2226,2227, &end # # 4 ARG HB- 4 ARG HG- 3.00 (# 4217:20 Unique 2.26, 2.75 A) &rst ixpk= 4217, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 66, 67, igr2= 69, 70, &end # # 4 ARG HB+ 4 ARG HG- 3.00 (# 4218:20 Unique 2.26, 2.75 A) &rst ixpk= 4218, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 66, 67, igr2= 69, 70, &end # # 3 LEU MDY 4 ARG HG+ 5.00 (# 4219:20 Unique 4.34, 6.44 A) &rst ixpk= 4219, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 52, 53, 54, 56, 57, 58, igr2= 69, 70, &end # # 0 AMB 20-2:4223 0 AMB 20-1:4223 6.00 (# 4223:20 Double Ambig) &rst ixpk= 4223, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.90, r4=11.40, igr1= 172, 173, 174, 176, 177, 178, 557, 558, 559, igr2= 124, 125, 124, 125, &end # # 88 HIS HB+ 49 PRO HG+ 6.00 (# 4224:20 Unique 5.64, 7.73 A) &rst ixpk= 4224, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=1404,1405, igr2= 791, 792, &end # # 92 GLN HB+ 93 PRO HG+ 6.00 (# 4225:20 Unique 3.89, 5.06 A) &rst ixpk= 4225, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=1466,1467, igr2=1483,1484, &end # # 4 ARG HA 4 ARG HG- 5.00 (# 4226:20 Unique 2.71, 3.52 A) &rst ixpk= 4226, nxpk= 20, iat= 64, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 69, 70, &end # # 0 AMB 20-2:4227 4 ARG HG- 4.00 (# 4227:20 Single Ambig) &rst ixpk= 4227, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16, igr1= 72, 73, 72, 73, igr2= 69, 70, &end # # 84 THR MG2 81 ILE HG1+ 5.00 (# 4229:20 Unique 3.43, 5.54 A) &rst ixpk= 4229, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1357,1358,1359, igr2=1305,1306, &end # # 81 ILE HA 81 ILE HG1+ 6.00 (# 4230:20 Unique 2.14, 2.75 A) &rst ixpk= 4230, nxpk= 20, iat=1297, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=1305,1306, &end # # 7 MET HA 7 MET HG- 6.00 (# 4231:20 Unique 2.13, 3.13 A) &rst ixpk= 4231, nxpk= 20, iat= 119, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 124, 125, &end # # 0 AMB 20-2:4233 0 AMB 20-1:4233 5.00 (# 4233:20 Double Ambig) &rst ixpk= 4233, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.53, r4=10.03, igr1= 648, 649, 650, 447, 448, 449, 424, 425, 426, 428, 429, 430, igr2=1305,1306, 124, 125, &end # # 0 AMB 20-2:4234 7 MET HG- 5.00 (# 4234:20 Single Ambig) &rst ixpk= 4234, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 172, 173, 174, 176, 177, 178, 557, 558, 559, igr2= 124, 125, &end # # 81 ILE QD1 81 ILE HG1- 6.00 (# 4236:20 Unique 2.26, 2.67 A) &rst ixpk= 4236, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1308,1309,1310, igr2=1305,1306, &end # # 4 ARG HA 4 ARG HG+ 4.00 (# 4242:20 Unique 2.71, 3.52 A) &rst ixpk= 4242, nxpk= 20, iat= 64, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 69, 70, &end # # 4 ARG HD- 4 ARG HG+ 3.00 (# 4243:20 Unique 2.27, 2.75 A) &rst ixpk= 4243, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 72, 73, igr2= 69, 70, &end # # 4 ARG HB- 4 ARG HG+ 4.00 (# 4244:20 Unique 2.26, 2.75 A) &rst ixpk= 4244, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 66, 67, igr2= 69, 70, &end # # 4 ARG HB+ 4 ARG HG+ 3.00 (# 4245:20 Unique 2.26, 2.75 A) &rst ixpk= 4245, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 66, 67, igr2= 69, 70, &end # # 81 ILE QD1 81 ILE HG1+ 5.00 (# 4247:20 Unique 2.26, 2.67 A) &rst ixpk= 4247, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1308,1309,1310, igr2=1305,1306, &end # # 81 ILE QG2 81 ILE HG1+ 6.00 (# 4256:20 Unique 2.02, 3.38 A) &rst ixpk= 4256, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1301,1302,1303, igr2=1305,1306, &end # # 80 LYS HB- 81 ILE HG1+ 6.00 (# 4257:20 Unique 3.31, 5.03 A) &rst ixpk= 4257, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=1277,1278, igr2=1305,1306, &end # # 0 AMB 20-2:4266 100 HIS HB- 5.00 (# 4266:20 Single Ambig) &rst ixpk= 4266, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1631,1687, igr2=1587,1588, &end # # 144 LEU MDY 31 PRO HG- 5.00 (# 4274:20 Unique 1.95, 3.96 A) &rst ixpk= 4274, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=2294,2295,2296,2298,2299,2300, igr2= 501, 502, &end # # 31 PRO HD+ 31 PRO HG- 3.00 (# 4275:20 Unique 2.30, 2.59 A) &rst ixpk= 4275, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 498, 499, igr2= 501, 502, &end # # 144 LEU HA 31 PRO HG- 3.00 (# 4276:20 Unique 2.96, 3.69 A) &rst ixpk= 4276, nxpk= 20, iat=2287, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2= 501, 502, &end # # 31 PRO HB- 31 PRO HG- 3.00 (# 4277:20 Unique 2.30, 2.59 A) &rst ixpk= 4277, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 504, 505, igr2= 501, 502, &end # # 100 HIS HA 100 HIS HB- 4.00 (# 4284:20 Unique 2.23, 2.72 A) &rst ixpk= 4284, nxpk= 20, iat=1585, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1587,1588, &end # # 0 AMB 20-2:4285 100 HIS HB- 5.00 (# 4285:20 Single Ambig) &rst ixpk= 4285, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.34, r4= 7.84, igr1=1635,1636,1637,1614,1615, igr2=1587,1588, &end # # 100 HIS HA 100 HIS HB+ 4.00 (# 4286:20 Unique 2.23, 2.72 A) &rst ixpk= 4286, nxpk= 20, iat=1585, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1587,1588, &end # # 0 AMB 20-2:4287 0 AMB 20-1:4287 5.00 (# 4287:20 Double Ambig) &rst ixpk= 4287, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1=1631,1687, igr2=1587,1588,1587,1588, &end # # 0 AMB 20-2:4288 0 AMB 20-1:4288 5.00 (# 4288:20 Double Ambig) &rst ixpk= 4288, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.24, r4= 8.74, igr1=1635,1636,1637,1614,1615, igr2=1587,1588,1587,1588, &end # # 48 MET HA 48 MET HB+ 4.00 (# 4289:20 Unique 2.81, 2.90 A) &rst ixpk= 4289, nxpk= 20, iat= 772, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 774, 775, &end # # 48 MET HG- 48 MET HB+ 3.00 (# 4290:20 Unique 2.31, 2.63 A) &rst ixpk= 4290, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 777, 778, igr2= 774, 775, &end # # 78 PRO HD+ 78 PRO HG+ 4.00 (# 4291:20 Unique 2.30, 2.59 A) &rst ixpk= 4291, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1253,1254, igr2=1256,1257, &end # # 78 PRO HD- 78 PRO HG+ 3.00 (# 4292:20 Unique 2.30, 2.59 A) &rst ixpk= 4292, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=1253,1254, igr2=1256,1257, &end # # 78 PRO HB+ 78 PRO HG+ 3.00 (# 4294:20 Unique 2.30, 2.59 A) &rst ixpk= 4294, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=1259,1260, igr2=1256,1257, &end # # 62 LEU HB+ 31 PRO HG- 5.00 (# 4300:20 Unique 1.94, 3.42 A) &rst ixpk= 4300, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1012,1013, igr2= 501, 502, &end # # 0 AMB 20-2:4301 31 PRO HG- 3.00 (# 4301:20 Single Ambig) &rst ixpk= 4301, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.10, r4= 5.60, igr1=2275,2276,2277,2279,2280,2281,2275,2276,2277,2279, 2280,2281, igr2= 501, 502, &end # # 144 LEU MDX 31 PRO HG- 3.00 (# 4302:20 Unique 1.95, 3.96 A) &rst ixpk= 4302, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1=2294,2295,2296,2298,2299,2300, igr2= 501, 502, &end # # 78 PRO HD+ 78 PRO HG- 3.00 (# 4303:20 Unique 2.30, 2.59 A) &rst ixpk= 4303, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=1253,1254, igr2=1256,1257, &end # # 3 LEU HG 123 LEU HG 6.00 (# 4307:20 Unique 4.42, 5.22 A) &rst ixpk= 4307, nxpk= 20, iat= 50,1947, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 49 PRO HD+ 48 MET HB+ 4.00 (# 4316:20 Unique 1.83, 2.69 A) &rst ixpk= 4316, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 788, 789, igr2= 774, 775, &end # # 78 PRO HA 78 PRO HG+ 4.00 (# 4318:20 Unique 3.88, 3.93 A) &rst ixpk= 4318, nxpk= 20, iat=1262, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1256,1257, &end # # 104 ASP HA 107 GLU HB- 6.00 (# 4321:20 Unique 4.49, 5.74 A) &rst ixpk= 4321, nxpk= 20, iat=1645, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=1689,1690, &end # # 144 LEU MDY 31 PRO HG- 5.00 (# 4326:20 Unique 1.95, 3.96 A) &rst ixpk= 4326, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=2294,2295,2296,2298,2299,2300, igr2= 501, 502, &end # # 9 GLU HB+ 8 PRO HG+ 4.00 (# 4329:20 Unique 3.84, 5.81 A) &rst ixpk= 4329, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 152, 153, igr2= 138, 139, &end # # 49 PRO HD- 48 MET HB+ 4.00 (# 4343:20 Unique 1.83, 2.69 A) &rst ixpk= 4343, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 788, 789, igr2= 774, 775, &end # # 88 HIS HB+ 48 MET HB- 6.00 (# 4347:20 Unique 2.38, 4.45 A) &rst ixpk= 4347, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=1404,1405, igr2= 774, 775, &end # # 0 AMB 20-2:4358 71 ARG HG- 5.00 (# 4358:20 Single Ambig) &rst ixpk= 4358, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 658, 659,1175,1176, igr2=1154,1155, &end # # 3 LEU HG 123 LEU HG 6.00 (# 4361:20 Unique 4.42, 5.22 A) &rst ixpk= 4361, nxpk= 20, iat= 50,1947, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 20-2:4363 123 LEU HG 6.00 (# 4363:20 Single Ambig) &rst ixpk= 4363, nxpk= 20, iat= -1,1947, r1= 1.30, r2= 1.80, r3= 7.85, r4= 8.35, igr1= 15, 16, 17,1966,1967, &end # # 10 LEU MDX 8 PRO HG+ 3.00 (# 4365:20 Unique 2.86, 5.78 A) &rst ixpk= 4365, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1= 172, 173, 174, 176, 177, 178, igr2= 138, 139, &end # # 3 LEU HA 3 LEU HG 5.00 (# 4386:20 Unique 3.02, 3.38 A) &rst ixpk= 4386, nxpk= 20, iat= 45, 50, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 2 LYS HB- 3 LEU HG 5.00 (# 4387:20 Unique 3.31, 4.28 A) &rst ixpk= 4387, nxpk= 20, iat= -1, 50, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 25, 26, &end # # 3 LEU HB- 3 LEU HG 3.00 (# 4388:20 Unique 2.35, 2.73 A) &rst ixpk= 4388, nxpk= 20, iat= -1, 50, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 47, 48, &end # # 3 LEU MDX 3 LEU HG 3.00 (# 4389:20 Unique 2.22, 2.64 A) &rst ixpk= 4389, nxpk= 20, iat= -1, 50, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 52, 53, 54, 56, 57, 58, &end # # 3 LEU MDY 3 LEU HG 3.00 (# 4390:20 Unique 2.22, 2.64 A) &rst ixpk= 4390, nxpk= 20, iat= -1, 50, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 52, 53, 54, 56, 57, 58, &end # # 7 MET HG+ 10 LEU HG 6.00 (# 4392:20 Unique 2.36, 4.69 A) &rst ixpk= 4392, nxpk= 20, iat= -1, 170, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 124, 125, &end # # 10 LEU HB+ 10 LEU HG 3.00 (# 4393:20 Unique 2.29, 2.65 A) &rst ixpk= 4393, nxpk= 20, iat= -1, 170, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 167, 168, &end # # 23 ARG HB+ 23 ARG HG+ 3.00 (# 4399:20 Unique 2.27, 2.76 A) &rst ixpk= 4399, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 363, 364, igr2= 366, 367, &end # # 7 MET HA 8 PRO HG- 6.00 (# 4400:20 Unique 4.26, 4.38 A) &rst ixpk= 4400, nxpk= 20, iat= 119, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 138, 139, &end # # 8 PRO HD- 8 PRO HG- 5.00 (# 4403:20 Unique 2.30, 2.59 A) &rst ixpk= 4403, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 135, 136, igr2= 138, 139, &end # # 3 LEU MDX 123 LEU HG 5.00 (# 4405:20 Unique 2.39, 5.17 A) &rst ixpk= 4405, nxpk= 20, iat= -1,1947, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 52, 53, 54, 56, 57, 58, &end # # 0 AMB 20-2:4406 123 LEU HG 3.00 (# 4406:20 Single Ambig) &rst ixpk= 4406, nxpk= 20, iat= -1,1947, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1=1949,1950,1951,1953,1954,1955, 52, 53, 54, 56, 57, 58, &end # # 123 LEU MDY 123 LEU HG 4.00 (# 4407:20 Unique 2.23, 2.64 A) &rst ixpk= 4407, nxpk= 20, iat= -1,1947, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1949,1950,1951,1953,1954,1955, &end # # 123 LEU HA 123 LEU HG 6.00 (# 4408:20 Unique 2.64, 3.22 A) &rst ixpk= 4408, nxpk= 20, iat=1942,1947, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 20-2:4421 0 AMB 20-1:4421 4.00 (# 4421:20 Double Ambig) &rst ixpk= 4421, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.27, r4= 7.77, igr1=1506,1507,1508, 283, 284, 285, 287, 288, 289, igr2=1503,1504,1503,1504, &end # # 90 ILE QG2 94 ILE HG1+ 6.00 (# 4422:20 Unique 1.87, 4.40 A) &rst ixpk= 4422, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1435,1436,1437, igr2=1503,1504, &end # # 4 ARG HD- 4 ARG HB+ 5.00 (# 4424:20 Unique 2.08, 3.02 A) &rst ixpk= 4424, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 72, 73, igr2= 66, 67, &end # # 4 ARG HA 4 ARG HB+ 3.00 (# 4425:20 Unique 2.28, 2.60 A) &rst ixpk= 4425, nxpk= 20, iat= 64, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2= 66, 67, &end # # 0 AMB 20-2:4427 0 AMB 20-1:4427 6.00 (# 4427:20 Double Ambig) &rst ixpk= 4427, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1= 88, 23, igr2= 66, 67, 66, 67, &end # # 0 AMB 20-2:4431 0 AMB 20-1:4431 3.00 (# 4431:20 Double Ambig) &rst ixpk= 4431, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.45, r4= 5.95, igr1=2249,2250,2249,2250, 387, 388, igr2=2252,2253,2252,2253, 366, 367, &end # # 0 AMB 20-2:4433 0 AMB 20-1:4433 5.00 (# 4433:20 Double Ambig) &rst ixpk= 4433, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.85, r4= 8.35, igr1=1614,1615, 351, 352, 353, igr2= 170, 366, 367, &end # # 0 AMB 20-2:4434 0 AMB 20-1:4434 4.00 (# 4434:20 Double Ambig) &rst ixpk= 4434, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.87, r4= 6.37, igr1= 361,2271, igr2= 366, 367, 170,1966,1967, &end # # 144 LEU HA 144 LEU HG 4.00 (# 4436:20 Unique 2.85, 2.96 A) &rst ixpk= 4436, nxpk= 20, iat=2287,2292, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 141 ASN HA 144 LEU HG 3.00 (# 4438:20 Unique 3.00, 3.05 A) &rst ixpk= 4438, nxpk= 20, iat=2233,2292, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 17 LEU MDX 17 LEU HG 3.00 (# 4439:20 Unique 2.22, 2.64 A) &rst ixpk= 4439, nxpk= 20, iat= -1, 281, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 283, 284, 285, 287, 288, 289, &end # # 0 AMB 20-2:4443 0 AMB 20-1:4443 4.00 (# 4443:20 Double Ambig) &rst ixpk= 4443, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16, igr1= 436,1612, igr2= 444, 445, 138, 139, &end # # 8 PRO HD+ 8 PRO HG- 5.00 (# 4444:20 Unique 2.30, 2.59 A) &rst ixpk= 4444, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 135, 136, igr2= 138, 139, &end # # 8 PRO HB- 8 PRO HG- 4.00 (# 4445:20 Unique 2.30, 2.59 A) &rst ixpk= 4445, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 141, 142, igr2= 138, 139, &end # # 46 GLU HB- 43 LEU HG 6.00 (# 4447:20 Unique 4.39, 6.13 A) &rst ixpk= 4447, nxpk= 20, iat= -1, 700, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 749, 750, &end # # 43 LEU HA 43 LEU HG 4.00 (# 4448:20 Unique 2.38, 3.06 A) &rst ixpk= 4448, nxpk= 20, iat= 695, 700, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 43 LEU HB- 43 LEU HG 3.00 (# 4449:20 Unique 2.25, 2.73 A) &rst ixpk= 4449, nxpk= 20, iat= -1, 700, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 697, 698, &end # # 43 LEU MDX 43 LEU HG 3.00 (# 4450:20 Unique 2.22, 2.64 A) &rst ixpk= 4450, nxpk= 20, iat= -1, 700, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 702, 703, 704, 706, 707, 708, &end # # 8 PRO HD- 8 PRO HG+ 5.00 (# 4454:20 Unique 2.30, 2.59 A) &rst ixpk= 4454, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 135, 136, igr2= 138, 139, &end # # 8 PRO HB- 8 PRO HG+ 4.00 (# 4455:20 Unique 2.30, 2.59 A) &rst ixpk= 4455, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 141, 142, igr2= 138, 139, &end # # 0 AMB 20-2:4456 0 AMB 20-1:4456 3.00 (# 4456:20 Double Ambig) &rst ixpk= 4456, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.72, r4= 6.22, igr1= 15, 16, 17,1659,1660,1661, 141, 142, igr2= 138, 139, 138, 139, 138, 139, &end # # 26 LEU MDY 27 ILE HG1+ 4.00 (# 4458:20 Unique 4.46, 6.56 A) &rst ixpk= 4458, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 424, 425, 426, 428, 429, 430, igr2= 444, 445, &end # # 143 VAL HB 62 LEU MDY 6.00 (# 4461:20 Unique 4.84, 6.98 A) &rst ixpk= 4461, nxpk= 20, iat=2273, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr2=1017,1018,1019,1021,1022,1023, &end # # 66 ALA MB 94 ILE HG1+ 5.00 (# 4471:20 Unique 1.90, 4.41 A) &rst ixpk= 4471, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1077,1078,1079, igr2=1503,1504, &end # # 0 AMB 20-2:4472 4 ARG HB- 5.00 (# 4472:20 Single Ambig) &rst ixpk= 4472, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 72, 73, 72, 73, igr2= 66, 67, &end # # 4 ARG HG- 4 ARG HB- 3.00 (# 4473:20 Unique 2.26, 2.75 A) &rst ixpk= 4473, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 69, 70, igr2= 66, 67, &end # # 0 AMB 20-2:4477 0 AMB 20-1:4477 5.00 (# 4477:20 Double Ambig) &rst ixpk= 4477, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.94, r4= 8.44, igr1= 72, 73, 72, 73, igr2= 66, 67, 66, 67, &end # # 0 AMB 20-2:4482 0 AMB 20-1:4482 3.00 (# 4482:20 Double Ambig) &rst ixpk= 4482, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1=2255,2256,2255,2256, igr2=2252,2253,2252,2253, &end # # 142 ARG HA 0 AMB 20-1:4483 3.00 (# 4483:20 Single Ambig) &rst ixpk= 4483, nxpk= 20, iat=2247, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr2=2252,2253,2252,2253, &end # # 0 AMB 20-2:4484 0 AMB 20-1:4484 3.00 (# 4484:20 Double Ambig) &rst ixpk= 4484, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.83, r4= 6.33, igr1=2275,2276,2277,2279,2280,2281,2275,2276,2277,2279, 2280,2281,1230,1231,1232,1234,1235,1236, igr2=1966,1967,1228, &end # # 144 LEU MDY 144 LEU HG 3.00 (# 4485:20 Unique 2.23, 2.64 A) &rst ixpk= 4485, nxpk= 20, iat= -1,2292, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=2294,2295,2296,2298,2299,2300, &end # # 148 GLU HB- 144 LEU HG 6.00 (# 4486:20 Unique 5.93, 6.73 A) &rst ixpk= 4486, nxpk= 20, iat= -1,2292, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1=2347,2348, &end # # 0 AMB 20-2:4487 8 PRO HG- 3.00 (# 4487:20 Single Ambig) &rst ixpk= 4487, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1= 15, 16, 17,1659,1660,1661, 141, 142, igr2= 138, 139, &end # # 24 GLU HA 27 ILE HG1- 4.00 (# 4488:20 Unique 2.74, 3.66 A) &rst ixpk= 4488, nxpk= 20, iat= 385, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 444, 445, &end # # 0 AMB 20-2:4490 0 AMB 20-1:4490 3.00 (# 4490:20 Double Ambig) &rst ixpk= 4490, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.83, r4= 6.33, igr1= 447, 448, 449,1619,1620,1621,1623,1624,1625, igr2= 366, 367, 138, 139, 444, 445, &end # # 0 AMB 20-2:4491 43 LEU HG 6.00 (# 4491:20 Single Ambig) &rst ixpk= 4491, nxpk= 20, iat= -1, 700, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=2074,2075,2056,2057, &end # # 43 LEU MDY 43 LEU HG 3.00 (# 4493:20 Unique 2.22, 2.64 A) &rst ixpk= 4493, nxpk= 20, iat= -1, 700, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 702, 703, 704, 706, 707, 708, &end # # 8 PRO HD+ 8 PRO HG+ 5.00 (# 4495:20 Unique 2.30, 2.59 A) &rst ixpk= 4495, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 135, 136, igr2= 138, 139, &end # # 27 ILE HA 27 ILE HG1+ 5.00 (# 4497:20 Unique 2.46, 3.50 A) &rst ixpk= 4497, nxpk= 20, iat= 436, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 444, 445, &end # # 24 GLU HA 27 ILE HG1+ 5.00 (# 4498:20 Unique 2.74, 3.66 A) &rst ixpk= 4498, nxpk= 20, iat= 385, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 444, 445, &end # # 0 AMB 20-2:4499 0 AMB 20-1:4499 4.00 (# 4499:20 Double Ambig) &rst ixpk= 4499, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 438, 366, 367, igr2= 444, 445, 444, 445, &end # # 0 AMB 20-2:4506 0 AMB 20-1:4506 4.00 (# 4506:20 Double Ambig) &rst ixpk= 4506, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.63, r4= 8.13, igr1=1077,1078,1079, 517, 518, 519, igr2=1503,1504, 424, 425, 426, 428, 429, 430, &end # # 0 AMB 20-2:4508 0 AMB 20-1:4508 5.00 (# 4508:20 Double Ambig) &rst ixpk= 4508, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.91, r4= 9.41, igr1=1439,1440, 444, 445, igr2=1503,1504, 424, 425, 426, 428, 429, 430, &end # # 58 TYR HB- 62 LEU MDY 4.00 (# 4509:20 Unique 1.97, 5.69 A) &rst ixpk= 4509, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 945, 946, igr2=1017,1018,1019,1021,1022,1023, &end # # 0 AMB 20-2:4510 62 LEU MDY 5.00 (# 4510:20 Single Ambig) &rst ixpk= 4510, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1= 945, 946, 504, 505, igr2=1017,1018,1019,1021,1022,1023, &end # # 33 LEU HB+ 62 LEU MDY 4.00 (# 4511:20 Unique 1.97, 3.84 A) &rst ixpk= 4511, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 529, 530, igr2=1017,1018,1019,1021,1022,1023, &end # # 0 AMB 20-2:4512 62 LEU MDY 3.00 (# 4512:20 Single Ambig) &rst ixpk= 4512, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.45, r4= 5.95, igr1=1012,1013, 501, 502, 504, 505, igr2=1017,1018,1019,1021,1022,1023, &end # # 33 LEU HB- 62 LEU MDY 4.00 (# 4513:20 Unique 1.97, 3.84 A) &rst ixpk= 4513, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 529, 530, igr2=1017,1018,1019,1021,1022,1023, &end # # 0 AMB 20-2:4514 62 LEU MDY 4.00 (# 4514:20 Single Ambig) &rst ixpk= 4514, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.63, r4= 8.13, igr1=1012,1013, 534, 535, 536, 538, 539, 540, igr2=1017,1018,1019,1021,1022,1023, &end # # 64 VAL MGX 62 LEU MDY 4.00 (# 4515:20 Unique 1.96, 5.30 A) &rst ixpk= 4515, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.27, r4= 7.77, igr1=1047,1048,1049,1051,1052,1053, igr2=1017,1018,1019,1021,1022,1023, &end # # 0 AMB 20-2:4522 0 AMB 20-1:4522 4.00 (# 4522:20 Double Ambig) &rst ixpk= 4522, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.27, r4= 7.77, igr1=1506,1507,1508, 283, 284, 285, 287, 288, 289, igr2=1503,1504,1503,1504, &end # # 0 AMB 20-2:4530 0 AMB 20-1:4530 5.00 (# 4530:20 Double Ambig) &rst ixpk= 4530, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=2063,1612, igr2= 700,1617, &end # # 0 AMB 20-2:4534 0 AMB 20-1:4534 6.00 (# 4534:20 Double Ambig) &rst ixpk= 4534, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.52, r4=10.02, igr1= 419, 420, 363, 364, igr2= 444, 445, 444, 445, &end # # 26 LEU HA 26 LEU MDY 5.00 (# 4536:20 Unique 1.93, 3.67 A) &rst ixpk= 4536, nxpk= 20, iat= 417, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 424, 425, 426, 428, 429, 430, &end # # 23 ARG HA 26 LEU MDY 4.00 (# 4537:20 Unique 1.97, 4.51 A) &rst ixpk= 4537, nxpk= 20, iat= 361, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2= 424, 425, 426, 428, 429, 430, &end # # 0 AMB 20-2:4538 0 AMB 20-1:4538 3.00 (# 4538:20 Double Ambig) &rst ixpk= 4538, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.55, r4= 6.05, igr1= 419, 420, 422, 278, 279, igr2= 424, 425, 426, 428, 429, 430,1503,1504, &end # # 0 AMB 20-2:4540 0 AMB 20-1:4540 3.00 (# 4540:20 Double Ambig) &rst ixpk= 4540, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.42, r4= 6.92, igr1= 172, 173, 174, 176, 177, 178, 557, 558, 559,1499, 1500,1501, igr2= 424, 425, 426, 428, 429, 430,1503,1504, &end # # 143 VAL HB 62 LEU MDY 6.00 (# 4542:20 Unique 4.84, 6.98 A) &rst ixpk= 4542, nxpk= 20, iat=2273, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr2=1017,1018,1019,1021,1022,1023, &end # # 62 LEU HG 62 LEU MDY 4.00 (# 4543:20 Unique 2.22, 2.64 A) &rst ixpk= 4543, nxpk= 20, iat=1015, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2=1017,1018,1019,1021,1022,1023, &end # # 140 VAL MGY 62 LEU MDY 3.00 (# 4544:20 Unique 1.93, 4.16 A) &rst ixpk= 4544, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.45, r4= 5.95, igr1=2221,2222,2223,2225,2226,2227, igr2=1017,1018,1019,1021,1022,1023, &end # # 66 ALA MB 94 ILE HG1+ 6.00 (# 4548:20 Unique 1.90, 4.41 A) &rst ixpk= 4548, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1077,1078,1079, igr2=1503,1504, &end # # 102 LEU MDY 102 LEU HG 4.00 (# 4552:20 Unique 2.22, 2.64 A) &rst ixpk= 4552, nxpk= 20, iat= -1,1617, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1619,1620,1621,1623,1624,1625, &end # # 136 LEU HB- 136 LEU HG 4.00 (# 4555:20 Unique 2.37, 2.64 A) &rst ixpk= 4555, nxpk= 20, iat= -1,2142, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=2139,2140, &end # # 62 LEU HB+ 62 LEU HG 4.00 (# 4560:20 Unique 2.33, 2.72 A) &rst ixpk= 4560, nxpk= 20, iat= -1,1015, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1012,1013, &end # # 136 LEU HB- 136 LEU HG 4.00 (# 4561:20 Unique 2.37, 2.64 A) &rst ixpk= 4561, nxpk= 20, iat= -1,2142, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=2139,2140, &end # # 136 LEU MDX 136 LEU HG 4.00 (# 4562:20 Unique 2.22, 2.64 A) &rst ixpk= 4562, nxpk= 20, iat= -1,2142, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=2144,2145,2146,2148,2149,2150, &end # # 136 LEU HA 136 LEU HG 6.00 (# 4563:20 Unique 2.57, 3.48 A) &rst ixpk= 4563, nxpk= 20, iat=2137,2142, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 90 ILE QG2 90 ILE HG1- 6.00 (# 4569:20 Unique 2.39, 3.47 A) &rst ixpk= 4569, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1435,1436,1437, igr2=1439,1440, &end # # 90 ILE QD1 90 ILE HG1- 5.00 (# 4570:20 Unique 2.34, 2.67 A) &rst ixpk= 4570, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1442,1443,1444, igr2=1439,1440, &end # # 136 LEU MDY 136 LEU HG 4.00 (# 4571:20 Unique 2.22, 2.64 A) &rst ixpk= 4571, nxpk= 20, iat= -1,2142, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=2144,2145,2146,2148,2149,2150, &end # # 23 ARG HA 10 LEU MDX 5.00 (# 4573:20 Unique 2.02, 5.23 A) &rst ixpk= 4573, nxpk= 20, iat= 361, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 172, 173, 174, 176, 177, 178, &end # # 10 LEU HB+ 10 LEU MDX 4.00 (# 4574:20 Unique 2.23, 3.37 A) &rst ixpk= 4574, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 167, 168, igr2= 172, 173, 174, 176, 177, 178, &end # # 0 AMB 20-2:4575 10 LEU MDX 3.00 (# 4575:20 Single Ambig) &rst ixpk= 4575, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1= 121, 122, 170, igr2= 172, 173, 174, 176, 177, 178, &end # # 0 AMB 20-2:4576 10 LEU MDX 4.00 (# 4576:20 Single Ambig) &rst ixpk= 4576, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.27, r4= 7.77, igr1=1614,1615, 554, 555, 138, 139, igr2= 172, 173, 174, 176, 177, 178, &end # # 22 THR HB 10 LEU MDX 6.00 (# 4577:20 Unique 4.92, 7.80 A) &rst ixpk= 4577, nxpk= 20, iat= 349, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr2= 172, 173, 174, 176, 177, 178, &end # # 90 ILE QD1 90 ILE HG1+ 5.00 (# 4578:20 Unique 2.34, 2.67 A) &rst ixpk= 4578, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1442,1443,1444, igr2=1439,1440, &end # # 92 GLN HG+ 92 GLN HB- 5.00 (# 4583:20 Unique 2.27, 2.75 A) &rst ixpk= 4583, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1469,1470, igr2=1466,1467, &end # # 10 LEU HA 10 LEU MDX 5.00 (# 4587:20 Unique 1.98, 3.83 A) &rst ixpk= 4587, nxpk= 20, iat= 165, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 172, 173, 174, 176, 177, 178, &end # # 23 ARG HB+ 10 LEU MDX 3.00 (# 4589:20 Unique 1.98, 5.05 A) &rst ixpk= 4589, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1= 363, 364, igr2= 172, 173, 174, 176, 177, 178, &end # # 102 LEU MDY 10 LEU MDX 5.00 (# 4591:20 Unique 1.96, 5.71 A) &rst ixpk= 4591, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.09, r4= 9.59, igr1=1619,1620,1621,1623,1624,1625, igr2= 172, 173, 174, 176, 177, 178, &end # # 92 GLN HA 92 GLN HB+ 5.00 (# 4592:20 Unique 2.30, 2.48 A) &rst ixpk= 4592, nxpk= 20, iat=1464, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1466,1467, &end # # 0 AMB 20-2:4593 0 AMB 20-1:4593 5.00 (# 4593:20 Double Ambig) &rst ixpk= 4593, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.94, r4= 8.44, igr1=1480,1481,1480,1481, igr2=1466,1467,1466,1467, &end # # 92 GLN HA 92 GLN HB- 5.00 (# 4596:20 Unique 2.30, 2.48 A) &rst ixpk= 4596, nxpk= 20, iat=1464, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1466,1467, &end # # 64 VAL MGY 92 GLN HB- 6.00 (# 4598:20 Unique 2.71, 4.73 A) &rst ixpk= 4598, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1=1047,1048,1049,1051,1052,1053, igr2=1466,1467, &end # # 0 AMB 20-2:4604 33 LEU MDX 6.00 (# 4604:20 Single Ambig) &rst ixpk= 4604, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.71, r4=10.21, igr1= 867, 868, 820, igr2= 534, 535, 536, 538, 539, 540, &end # # 35 HIS HB+ 33 LEU MDX 6.00 (# 4605:20 Unique 1.96, 5.32 A) &rst ixpk= 4605, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 567, 568, igr2= 534, 535, 536, 538, 539, 540, &end # # 136 LEU MDX 33 LEU MDX 4.00 (# 4606:20 Unique 1.96, 4.16 A) &rst ixpk= 4606, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.27, r4= 7.77, igr1=2144,2145,2146,2148,2149,2150, igr2= 534, 535, 536, 538, 539, 540, &end # # 10 LEU HB- 10 LEU MDX 3.00 (# 4607:20 Unique 2.23, 3.37 A) &rst ixpk= 4607, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1= 167, 168, igr2= 172, 173, 174, 176, 177, 178, &end # # 2 LYS HA 123 LEU MDX 6.00 (# 4609:20 Unique 2.80, 5.82 A) &rst ixpk= 4609, nxpk= 20, iat= 23, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr2=1949,1950,1951,1953,1954,1955, &end # # 1 MET HA 123 LEU MDX 6.00 (# 4610:20 Unique 4.50, 6.89 A) &rst ixpk= 4610, nxpk= 20, iat= 6, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr2=1949,1950,1951,1953,1954,1955, &end # # 3 LEU HA 123 LEU MDX 4.00 (# 4611:20 Unique 1.93, 4.06 A) &rst ixpk= 4611, nxpk= 20, iat= 45, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2=1949,1950,1951,1953,1954,1955, &end # # 115 TYR HB- 123 LEU MDX 6.00 (# 4612:20 Unique 1.99, 5.02 A) &rst ixpk= 4612, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1=1815,1816, igr2=1949,1950,1951,1953,1954,1955, &end # # 126 PHE HB- 123 LEU MDX 5.00 (# 4613:20 Unique 2.75, 4.59 A) &rst ixpk= 4613, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=2004,2005, igr2=1949,1950,1951,1953,1954,1955, &end # # 0 AMB 20-2:4614 123 LEU MDX 4.00 (# 4614:20 Single Ambig) &rst ixpk= 4614, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.27, r4= 7.77, igr1= 93, 94, 11, 12, 11, 12, igr2=1949,1950,1951,1953,1954,1955, &end # # 5 GLN HB+ 123 LEU MDX 6.00 (# 4615:20 Unique 1.91, 5.19 A) &rst ixpk= 4615, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 90, 91, igr2=1949,1950,1951,1953,1954,1955, &end # # 1 MET HB- 123 LEU MDX 4.00 (# 4616:20 Unique 2.03, 5.59 A) &rst ixpk= 4616, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 8, 9, igr2=1949,1950,1951,1953,1954,1955, &end # # 123 LEU HB+ 123 LEU MDX 4.00 (# 4617:20 Unique 2.01, 3.36 A) &rst ixpk= 4617, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1944,1945, igr2=1949,1950,1951,1953,1954,1955, &end # # 123 LEU HG 123 LEU MDX 4.00 (# 4618:20 Unique 2.23, 2.64 A) &rst ixpk= 4618, nxpk= 20, iat=1947, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2=1949,1950,1951,1953,1954,1955, &end # # 62 LEU HB+ 144 LEU MDY 6.00 (# 4621:20 Unique 1.99, 4.18 A) &rst ixpk= 4621, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1=1012,1013, igr2=2294,2295,2296,2298,2299,2300, &end # # 0 AMB 20-2:4622 144 LEU MDY 5.00 (# 4622:20 Single Ambig) &rst ixpk= 4622, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.20, r4=10.70, igr1=2275,2276,2277,2279,2280,2281,2275,2276,2277,2279, 2280,2281, igr2=2294,2295,2296,2298,2299,2300, &end # # 0 AMB 20-2:4634 92 GLN HB- 5.00 (# 4634:20 Single Ambig) &rst ixpk= 4634, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1=1480,1481,1480,1481, igr2=1466,1467, &end # # 18 ASN HB+ 92 GLN HB- 6.00 (# 4635:20 Unique 5.77, 6.65 A) &rst ixpk= 4635, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 297, 298, igr2=1466,1467, &end # # 92 GLN HG- 92 GLN HB- 5.00 (# 4636:20 Unique 2.27, 2.75 A) &rst ixpk= 4636, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1469,1470, igr2=1466,1467, &end # # 64 VAL HB 33 LEU MDX 5.00 (# 4639:20 Unique 4.52, 7.04 A) &rst ixpk= 4639, nxpk= 20, iat=1045, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 534, 535, 536, 538, 539, 540, &end # # 33 LEU HB+ 33 LEU MDX 4.00 (# 4640:20 Unique 2.11, 3.34 A) &rst ixpk= 4640, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 529, 530, igr2= 534, 535, 536, 538, 539, 540, &end # # 33 LEU HG 33 LEU MDX 3.00 (# 4641:20 Unique 2.21, 2.64 A) &rst ixpk= 4641, nxpk= 20, iat= 532, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr2= 534, 535, 536, 538, 539, 540, &end # # 136 LEU MDY 33 LEU MDX 4.00 (# 4644:20 Unique 1.96, 4.16 A) &rst ixpk= 4644, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.27, r4= 7.77, igr1=2144,2145,2146,2148,2149,2150, igr2= 534, 535, 536, 538, 539, 540, &end # # 141 ASN HA 144 LEU MDY 4.00 (# 4645:20 Unique 1.96, 3.86 A) &rst ixpk= 4645, nxpk= 20, iat=2233, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2=2294,2295,2296,2298,2299,2300, &end # # 144 LEU HA 144 LEU MDY 5.00 (# 4646:20 Unique 2.00, 3.95 A) &rst ixpk= 4646, nxpk= 20, iat=2287, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=2294,2295,2296,2298,2299,2300, &end # # 0 AMB 20-2:4647 144 LEU MDY 4.00 (# 4647:20 Single Ambig) &rst ixpk= 4647, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.79, r4= 7.29, igr1=1012,1013,2289,2290, igr2=2294,2295,2296,2298,2299,2300, &end # # 144 LEU HG 144 LEU MDY 3.00 (# 4648:20 Unique 2.23, 2.64 A) &rst ixpk= 4648, nxpk= 20, iat=2292, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr2=2294,2295,2296,2298,2299,2300, &end # # 144 LEU HB- 144 LEU MDY 4.00 (# 4649:20 Unique 2.02, 3.28 A) &rst ixpk= 4649, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=2289,2290, igr2=2294,2295,2296,2298,2299,2300, &end # # 26 LEU HA 26 LEU HG 5.00 (# 4653:20 Unique 2.50, 2.73 A) &rst ixpk= 4653, nxpk= 20, iat= 417, 422, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 21 VAL MGX 26 LEU HG 4.00 (# 4654:20 Unique 2.00, 3.96 A) &rst ixpk= 4654, nxpk= 20, iat= -1, 422, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 335, 336, 337, 339, 340, 341, &end # # 0 AMB 20-2:4660 33 LEU MDX 5.00 (# 4660:20 Single Ambig) &rst ixpk= 4660, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1836, 548, igr2= 534, 535, 536, 538, 539, 540, &end # # 35 HIS HB+ 33 LEU MDX 6.00 (# 4661:20 Unique 1.96, 5.32 A) &rst ixpk= 4661, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 567, 568, igr2= 534, 535, 536, 538, 539, 540, &end # # 115 TYR HB- 123 LEU MDX 6.00 (# 4662:20 Unique 1.99, 5.02 A) &rst ixpk= 4662, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1=1815,1816, igr2=1949,1950,1951,1953,1954,1955, &end # # 0 AMB 20-2:4663 144 LEU MDY 5.00 (# 4663:20 Single Ambig) &rst ixpk= 4663, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1= 995, 996, 998, 999, igr2=2294,2295,2296,2298,2299,2300, &end # # 82 LYS HA 17 LEU MDX 4.00 (# 4671:20 Unique 1.95, 3.03 A) &rst ixpk= 4671, nxpk= 20, iat=1316, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2= 283, 284, 285, 287, 288, 289, &end # # 82 LYS HB- 17 LEU MDX 3.00 (# 4672:20 Unique 1.96, 4.66 A) &rst ixpk= 4672, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1=1318,1319, igr2= 283, 284, 285, 287, 288, 289, &end # # 0 AMB 20-2:4673 17 LEU MDX 3.00 (# 4673:20 Single Ambig) &rst ixpk= 4673, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.45, r4= 5.95, igr1=1321,1322, 278, 279, 281,1299, igr2= 283, 284, 285, 287, 288, 289, &end # # 81 ILE QD1 17 LEU MDX 5.00 (# 4675:20 Unique 3.56, 7.54 A) &rst ixpk= 4675, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1308,1309,1310, igr2= 283, 284, 285, 287, 288, 289, &end # # 139 ARG HA 139 ARG HG+ 4.00 (# 4682:20 Unique 2.28, 3.11 A) &rst ixpk= 4682, nxpk= 20, iat=2193, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=2198,2199, &end # # 17 LEU HB- 17 LEU MDX 3.00 (# 4687:20 Unique 2.11, 3.44 A) &rst ixpk= 4687, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1= 278, 279, igr2= 283, 284, 285, 287, 288, 289, &end # # 81 ILE QG2 17 LEU MDX 3.00 (# 4688:20 Unique 1.97, 4.63 A) &rst ixpk= 4688, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1=1301,1302,1303, igr2= 283, 284, 285, 287, 288, 289, &end # # 0 AMB 20-2:4692 0 AMB 20-1:4692 6.00 (# 4692:20 Double Ambig) &rst ixpk= 4692, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.52, r4=10.02, igr1=2109,2110,2182,2183, igr2=2106,2107,2106,2107, &end # # 0 AMB 20-2:4693 0 AMB 20-1:4693 5.00 (# 4693:20 Double Ambig) &rst ixpk= 4693, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.91, r4= 9.41, igr1=1794,1795,2109,2110, igr2=2144,2145,2146,2148,2149,2150,2106,2107, &end # # 114 TYR HB+ 136 LEU MDY 6.00 (# 4694:20 Unique 1.97, 3.70 A) &rst ixpk= 4694, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1=1794,1795, igr2=2144,2145,2146,2148,2149,2150, &end # # 0 AMB 20-2:4695 0 AMB 20-1:4695 5.00 (# 4695:20 Double Ambig) &rst ixpk= 4695, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.91, r4= 9.41, igr1=2083,2084, 805, 806, igr2=2144,2145,2146,2148,2149,2150,2106,2107, &end # # 140 VAL HA 139 ARG HG+ 6.00 (# 4709:20 Unique 3.68, 5.83 A) &rst ixpk= 4709, nxpk= 20, iat=2217, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=2198,2199, &end # # 114 TYR HB+ 139 ARG HG+ 6.00 (# 4710:20 Unique 6.27, 7.70 A) &rst ixpk= 4710, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=1794,1795, igr2=2198,2199, &end # # 73 GLU HG+ 76 LEU MDY 4.00 (# 4711:20 Unique 2.15, 5.81 A) &rst ixpk= 4711, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1189,1190, igr2=1230,1231,1232,1234,1235,1236, &end # # 0 AMB 20-2:4712 76 LEU MDY 3.00 (# 4712:20 Single Ambig) &rst ixpk= 4712, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.10, r4= 5.60, igr1=1140,1141,1186,1187, igr2=1230,1231,1232,1234,1235,1236, &end # # 76 LEU HG 76 LEU MDY 3.00 (# 4713:20 Unique 2.22, 2.64 A) &rst ixpk= 4713, nxpk= 20, iat=1228, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr2=1230,1231,1232,1234,1235,1236, &end # # 76 LEU HB- 76 LEU MDY 3.00 (# 4714:20 Unique 2.15, 3.33 A) &rst ixpk= 4714, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1=1225,1226, igr2=1230,1231,1232,1234,1235,1236, &end # # 131 SER HB- 43 LEU MDY 5.00 (# 4715:20 Unique 2.25, 5.93 A) &rst ixpk= 4715, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=2065,2066, igr2= 702, 703, 704, 706, 707, 708, &end # # 112 PRO HD+ 43 LEU MDY 5.00 (# 4716:20 Unique 2.53, 5.47 A) &rst ixpk= 4716, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1767,1768, igr2= 702, 703, 704, 706, 707, 708, &end # # 0 AMB 20-2:4717 0 AMB 20-1:4717 3.00 (# 4717:20 Double Ambig) &rst ixpk= 4717, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.42, r4= 6.92, igr1= 697, 698,1140,1141,1770,1771,1770,1771, igr2= 702, 703, 704, 706, 707, 708,1230,1231,1232,1234, 1235,1236, &end # # 133 MET HA 136 LEU MDY 6.00 (# 4723:20 Unique 3.32, 5.87 A) &rst ixpk= 4723, nxpk= 20, iat=2081, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr2=2144,2145,2146,2148,2149,2150, &end # # 136 LEU HA 136 LEU MDY 5.00 (# 4724:20 Unique 2.15, 3.85 A) &rst ixpk= 4724, nxpk= 20, iat=2137, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=2144,2145,2146,2148,2149,2150, &end # # 0 AMB 20-2:4725 136 LEU MDY 6.00 (# 4725:20 Single Ambig) &rst ixpk= 4725, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.90, r4=11.40, igr1=2129,2130,2131,2158,2159,1836, igr2=2144,2145,2146,2148,2149,2150, &end # # 136 LEU HB- 136 LEU MDY 4.00 (# 4726:20 Unique 2.05, 3.38 A) &rst ixpk= 4726, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=2139,2140, igr2=2144,2145,2146,2148,2149,2150, &end # # 0 AMB 20-2:4727 136 LEU MDY 3.00 (# 4727:20 Single Ambig) &rst ixpk= 4727, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.83, r4= 6.33, igr1= 534, 535, 536, 538, 539, 540,2139,2140,2142, igr2=2144,2145,2146,2148,2149,2150, &end # # 111 VAL MGX 113 ALA MB 4.00 (# 4741:20 Unique 3.22, 6.52 A) &rst ixpk= 4741, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.48, r4= 6.98, igr1=1756,1757,1758,1760,1761,1762, igr2=1784,1785,1786, &end # # 0 AMB 20-2:4742 0 AMB 20-1:4742 4.00 (# 4742:20 Double Ambig) &rst ixpk= 4742, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.27, r4= 7.77, igr1=1244,1245,2109,2110,2201,2202, igr2=1280,1281,2106,2107,2198,2199, &end # # 140 VAL MGX 136 LEU MDY 4.00 (# 4756:20 Unique 1.97, 5.54 A) &rst ixpk= 4756, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.27, r4= 7.77, igr1=2221,2222,2223,2225,2226,2227, igr2=2144,2145,2146,2148,2149,2150, &end # # 138 LYS HA 138 LYS HG+ 4.00 (# 4767:20 Unique 2.64, 3.70 A) &rst ixpk= 4767, nxpk= 20, iat=2171, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=2176,2177, &end # # 80 LYS HA 80 LYS HG+ 3.00 (# 4768:20 Unique 2.19, 2.83 A) &rst ixpk= 4768, nxpk= 20, iat=1275, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2=1280,1281, &end # # 0 AMB 20-2:4769 0 AMB 20-1:4769 3.00 (# 4769:20 Double Ambig) &rst ixpk= 4769, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.45, r4= 5.95, igr1=1277,1278,2173,2174, 727, 728, igr2=1280,1281,2176,2177, 730, 731, &end # # 138 LYS HA 138 LYS HG- 4.00 (# 4775:20 Unique 2.64, 3.70 A) &rst ixpk= 4775, nxpk= 20, iat=2171, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=2176,2177, &end # # 0 AMB 20-2:4777 0 AMB 20-1:4777 3.00 (# 4777:20 Double Ambig) &rst ixpk= 4777, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1=1225,1226, 47, 48, 50, igr2=1230,1231,1232,1234,1235,1236, 52, 53, 54, 56, 57, 58, &end # # 111 VAL HA 113 ALA MB 5.00 (# 4801:20 Unique 2.66, 3.86 A) &rst ixpk= 4801, nxpk= 20, iat=1752, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2=1784,1785,1786, &end # # 0 AMB 20-2:4802 113 ALA MB 4.00 (# 4802:20 Single Ambig) &rst ixpk= 4802, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1733,1734, 584, 585, igr2=1784,1785,1786, &end # # 0 AMB 20-2:4803 113 ALA MB 4.00 (# 4803:20 Single Ambig) &rst ixpk= 4803, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1733,1734, 584, 585, igr2=1784,1785,1786, &end # # 82 LYS HA 82 LYS HG+ 4.00 (# 4807:20 Unique 2.04, 3.02 A) &rst ixpk= 4807, nxpk= 20, iat=1316, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1321,1322, &end # # 82 LYS HB+ 82 LYS HG+ 3.00 (# 4808:20 Unique 2.27, 2.66 A) &rst ixpk= 4808, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=1318,1319, igr2=1321,1322, &end # # 0 AMB 20-2:4809 0 AMB 20-1:4809 3.00 (# 4809:20 Double Ambig) &rst ixpk= 4809, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1=1286,1287, 736, 737, igr2=1280,1281, 730, 731, &end # # 0 AMB 20-2:4810 0 AMB 20-1:4810 3.00 (# 4810:20 Double Ambig) &rst ixpk= 4810, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1324,1325,1283,1284,1283,1284, 733, 734, igr2=1321,1322,1280,1281,1280,1281, 730, 731, &end # # 39 ILE QD1 39 ILE HG1- 4.00 (# 4813:20 Unique 2.27, 2.67 A) &rst ixpk= 4813, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 648, 649, 650, igr2= 645, 646, &end # # 80 LYS HA 80 LYS HG- 3.00 (# 4814:20 Unique 2.19, 2.83 A) &rst ixpk= 4814, nxpk= 20, iat=1275, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2=1280,1281, &end # # 136 LEU MDX 33 LEU MDY 4.00 (# 4820:20 Unique 1.96, 4.16 A) &rst ixpk= 4820, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.27, r4= 7.77, igr1=2144,2145,2146,2148,2149,2150, igr2= 534, 535, 536, 538, 539, 540, &end # # 136 LEU MDY 33 LEU MDY 4.00 (# 4821:20 Unique 1.96, 4.16 A) &rst ixpk= 4821, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.27, r4= 7.77, igr1=2144,2145,2146,2148,2149,2150, igr2= 534, 535, 536, 538, 539, 540, &end # # 3 LEU HA 3 LEU MDX 4.00 (# 4822:20 Unique 1.98, 3.89 A) &rst ixpk= 4822, nxpk= 20, iat= 45, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2= 52, 53, 54, 56, 57, 58, &end # # 3 LEU HB- 3 LEU MDX 4.00 (# 4823:20 Unique 2.18, 3.32 A) &rst ixpk= 4823, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 47, 48, igr2= 52, 53, 54, 56, 57, 58, &end # # 17 LEU MDY 82 LYS HG- 3.00 (# 4851:20 Unique 1.94, 4.16 A) &rst ixpk= 4851, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1= 283, 284, 285, 287, 288, 289, igr2=1321,1322, &end # # 1 MET HA 2 LYS HG- 5.00 (# 4855:20 Unique 2.89, 4.49 A) &rst ixpk= 4855, nxpk= 20, iat= 6, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 28, 29, &end # # 0 AMB 20-2:4856 39 ILE HG1- 4.00 (# 4856:20 Single Ambig) &rst ixpk= 4856, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16, igr1= 736, 737,1286,1287, igr2= 645, 646, &end # # 5 GLN HB+ 2 LYS HG- 6.00 (# 4857:20 Unique 3.89, 6.20 A) &rst ixpk= 4857, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 90, 91, igr2= 28, 29, &end # # 35 HIS HB- 33 LEU MDY 5.00 (# 4862:20 Unique 1.96, 5.32 A) &rst ixpk= 4862, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 567, 568, igr2= 534, 535, 536, 538, 539, 540, &end # # 35 HIS HB+ 33 LEU MDY 5.00 (# 4863:20 Unique 1.96, 5.32 A) &rst ixpk= 4863, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 567, 568, igr2= 534, 535, 536, 538, 539, 540, &end # # 114 TYR HB- 33 LEU MDY 4.00 (# 4864:20 Unique 2.28, 4.74 A) &rst ixpk= 4864, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1794,1795, igr2= 534, 535, 536, 538, 539, 540, &end # # 114 TYR HB+ 33 LEU MDY 5.00 (# 4865:20 Unique 2.28, 4.74 A) &rst ixpk= 4865, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1794,1795, igr2= 534, 535, 536, 538, 539, 540, &end # # 33 LEU HB+ 33 LEU MDY 4.00 (# 4866:20 Unique 2.11, 3.34 A) &rst ixpk= 4866, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 529, 530, igr2= 534, 535, 536, 538, 539, 540, &end # # 0 AMB 20-2:4867 33 LEU MDY 5.00 (# 4867:20 Single Ambig) &rst ixpk= 4867, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1836, 548, igr2= 534, 535, 536, 538, 539, 540, &end # # 33 LEU HG 33 LEU MDY 3.00 (# 4868:20 Unique 2.21, 2.64 A) &rst ixpk= 4868, nxpk= 20, iat= 532, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr2= 534, 535, 536, 538, 539, 540, &end # # 33 LEU HB- 33 LEU MDY 3.00 (# 4869:20 Unique 2.11, 3.34 A) &rst ixpk= 4869, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1= 529, 530, igr2= 534, 535, 536, 538, 539, 540, &end # # 112 PRO HB- 0 AMB 20-1:4887 4.00 (# 4887:20 Single Ambig) &rst ixpk= 4887, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16, igr1=1773,1774, igr2=1770,1771,1770,1771, &end # # 78 PRO HA 14 LYS HG+ 6.00 (# 4892:20 Unique 5.01, 5.76 A) &rst ixpk= 4892, nxpk= 20, iat=1262, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 225, 226, &end # # 0 AMB 20-2:4893 0 AMB 20-1:4893 4.00 (# 4893:20 Double Ambig) &rst ixpk= 4893, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16, igr1= 23, 656, igr2= 28, 29, 645, 646, &end # # 5 GLN HG+ 2 LYS HG- 5.00 (# 4894:20 Unique 2.05, 4.72 A) &rst ixpk= 4894, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 93, 94, igr2= 28, 29, &end # # 0 AMB 20-2:4895 0 AMB 20-1:4895 4.00 (# 4895:20 Double Ambig) &rst ixpk= 4895, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.35, r4= 6.85, igr1= 69, 70,1283,1284, igr2= 28, 29, 645, 646, &end # # 38 SER HA 39 ILE HG1- 5.00 (# 4896:20 Unique 4.21, 4.82 A) &rst ixpk= 4896, nxpk= 20, iat= 626, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 645, 646, &end # # 0 AMB 20-2:4897 0 AMB 20-1:4897 6.00 (# 4897:20 Double Ambig) &rst ixpk= 4897, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.52, r4=10.02, igr1=2350,2351,1103,1104, igr2= 482, 483, 645, 646, &end # # 0 AMB 20-2:4898 0 AMB 20-1:4898 4.00 (# 4898:20 Double Ambig) &rst ixpk= 4898, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 464, 465, 639, igr2= 482, 483, 645, 646, &end # # 0 AMB 20-2:4899 0 AMB 20-1:4899 5.00 (# 4899:20 Double Ambig) &rst ixpk= 4899, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 993, 656, igr2= 482, 483, 645, 646, &end # # 29 GLU HG- 30 LYS HG+ 5.00 (# 4900:20 Unique 1.98, 4.30 A) &rst ixpk= 4900, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 467, 468, igr2= 482, 483, &end # # 29 GLU HG+ 30 LYS HG+ 5.00 (# 4901:20 Unique 1.98, 4.30 A) &rst ixpk= 4901, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 467, 468, igr2= 482, 483, &end # # 0 AMB 20-2:4905 0 AMB 20-1:4905 3.00 (# 4905:20 Double Ambig) &rst ixpk= 4905, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1=1767,1768,1767,1768, igr2=1770,1771,1770,1771, &end # # 75 ASP HB- 39 ILE HG1+ 4.00 (# 4910:20 Unique 1.97, 3.81 A) &rst ixpk= 4910, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1213,1214, igr2= 645, 646, &end # # 57 LYS HA 57 LYS HG- 4.00 (# 4914:20 Unique 1.94, 2.62 A) &rst ixpk= 4914, nxpk= 20, iat= 921, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 926, 927, &end # # 57 LYS HE- 57 LYS HG- 4.00 (# 4915:20 Unique 2.05, 3.38 A) &rst ixpk= 4915, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 932, 933, igr2= 926, 927, &end # # 57 LYS HB- 57 LYS HG+ 4.00 (# 4920:20 Unique 2.26, 2.74 A) &rst ixpk= 4920, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 923, 924, igr2= 926, 927, &end # # 57 LYS HA 57 LYS HG+ 4.00 (# 4921:20 Unique 1.94, 2.62 A) &rst ixpk= 4921, nxpk= 20, iat= 921, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 926, 927, &end # # 57 LYS HE- 57 LYS HG+ 4.00 (# 4922:20 Unique 2.05, 3.38 A) &rst ixpk= 4922, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 932, 933, igr2= 926, 927, &end # # 0 AMB 20-2:4923 0 AMB 20-1:4923 3.00 (# 4923:20 Double Ambig) &rst ixpk= 4923, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1= 923, 924, 929, 930, igr2= 926, 927, 926, 927, &end # # 14 LYS HA 14 LYS HG+ 4.00 (# 4929:20 Unique 2.36, 3.07 A) &rst ixpk= 4929, nxpk= 20, iat= 220, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 225, 226, &end # # 102 LEU HG 102 LEU MDY 6.00 (# 4940:20 Unique 2.22, 2.64 A) &rst ixpk= 4940, nxpk= 20, iat=1617, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr2=1619,1620,1621,1623,1624,1625, &end # # 78 PRO HA 14 LYS HG+ 5.00 (# 4941:20 Unique 5.01, 5.76 A) &rst ixpk= 4941, nxpk= 20, iat=1262, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 225, 226, &end # # 98 SER HB+ 14 LYS HG+ 5.00 (# 4942:20 Unique 3.14, 5.72 A) &rst ixpk= 4942, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1564,1565, igr2= 225, 226, &end # # 102 LEU HB- 102 LEU MDY 5.00 (# 4949:20 Unique 1.95, 3.31 A) &rst ixpk= 4949, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1614,1615, igr2=1619,1620,1621,1623,1624,1625, &end # # 10 LEU MDY 102 LEU MDY 5.00 (# 4951:20 Unique 1.96, 5.71 A) &rst ixpk= 4951, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.09, r4= 9.59, igr1= 172, 173, 174, 176, 177, 178, igr2=1619,1620,1621,1623,1624,1625, &end # # 1 MET ME 123 LEU MDY 5.00 (# 4961:20 Unique 1.96, 5.80 A) &rst ixpk= 4961, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 15, 16, 17, igr2=1949,1950,1951,1953,1954,1955, &end # # 61 GLN HA 144 LEU MDX 4.00 (# 4965:20 Unique 3.53, 5.26 A) &rst ixpk= 4965, nxpk= 20, iat= 993, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2=2294,2295,2296,2298,2299,2300, &end # # 0 AMB 20-2:4968 144 LEU MDX 5.00 (# 4968:20 Single Ambig) &rst ixpk= 4968, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1= 945, 946, 504, 505, igr2=2294,2295,2296,2298,2299,2300, &end # # 0 AMB 20-2:4969 144 LEU MDX 4.00 (# 4969:20 Single Ambig) &rst ixpk= 4969, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.79, r4= 7.29, igr1= 995, 996, 998, 999, igr2=2294,2295,2296,2298,2299,2300, &end # # 0 AMB 20-2:4970 144 LEU MDX 3.00 (# 4970:20 Single Ambig) &rst ixpk= 4970, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.45, r4= 5.95, igr1= 501, 502, 995, 996,1012,1013, igr2=2294,2295,2296,2298,2299,2300, &end # # 0 AMB 20-2:4973 0 AMB 20-1:4973 5.00 (# 4973:20 Double Ambig) &rst ixpk= 4973, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.09, r4= 9.59, igr1=2156,1767,1768, igr2=2221,2222,2223,2225,2226,2227,1756,1757,1758,1760, 1761,1762, &end # # 0 AMB 20-2:4974 0 AMB 20-1:4974 4.00 (# 4974:20 Double Ambig) &rst ixpk= 4974, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.47, r4= 8.97, igr1= 628, 629,2217,1587,1588, igr2=1756,1757,1758,1760,1761,1762,2221,2222,2223,2225, 2226,2227,1619,1620,1621,1623,1624,1625, &end # # 136 LEU MDY 140 VAL MGX 5.00 (# 4975:20 Unique 1.97, 5.54 A) &rst ixpk= 4975, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.09, r4= 9.59, igr1=2144,2145,2146,2148,2149,2150, igr2=2221,2222,2223,2225,2226,2227, &end # # 115 TYR HB+ 123 LEU MDY 5.00 (# 4977:20 Unique 1.99, 5.02 A) &rst ixpk= 4977, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1815,1816, igr2=1949,1950,1951,1953,1954,1955, &end # # 0 AMB 20-2:4978 123 LEU MDY 4.00 (# 4978:20 Single Ambig) &rst ixpk= 4978, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.79, r4= 7.29, igr1=1944,1945, 8, 9, igr2=1949,1950,1951,1953,1954,1955, &end # # 123 LEU HG 123 LEU MDY 4.00 (# 4979:20 Unique 2.23, 2.64 A) &rst ixpk= 4979, nxpk= 20, iat=1947, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2=1949,1950,1951,1953,1954,1955, &end # # 0 AMB 20-2:4980 0 AMB 20-1:4980 5.00 (# 4980:20 Double Ambig) &rst ixpk= 4980, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1=2345,1882, igr2=1887,1888,1887,1888, &end # # 144 LEU HA 144 LEU MDX 4.00 (# 4988:20 Unique 2.00, 3.95 A) &rst ixpk= 4988, nxpk= 20, iat=2287, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2=2294,2295,2296,2298,2299,2300, &end # # 0 AMB 20-2:5000 0 AMB 20-1:5000 4.00 (# 5000:20 Double Ambig) &rst ixpk= 5000, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.63, r4= 8.13, igr1= 529, 530, 155, 156, igr2=1017,1018,1019,1021,1022,1023,1619,1620,1621,1623, 1624,1625, &end # # 0 AMB 20-2:5001 0 AMB 20-1:5001 4.00 (# 5001:20 Double Ambig) &rst ixpk= 5001, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.16, r4= 8.66, igr1= 167, 168,1552,1553,2273, 548, igr2=1619,1620,1621,1623,1624,1625,2221,2222,2223,2225, 2226,2227, &end # # 0 AMB 20-2:5002 0 AMB 20-1:5002 3.00 (# 5002:20 Double Ambig) &rst ixpk= 5002, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.87, r4= 7.37, igr1=1012,1013,1754,2219, 501, 502, 504, 505, igr2=2221,2222,2223,2225,2226,2227,1017,1018,1019,1021, 1022,1023,1756,1757,1758,1760,1761,1762, &end # # 0 AMB 20-2:5003 0 AMB 20-1:5003 3.00 (# 5003:20 Double Ambig) &rst ixpk= 5003, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 534, 535, 536, 538, 539, 540,1047,1048,1049,1051, 1052,1053,1012,1013,1012,1013, igr2=2221,2222,2223,2225,2226,2227,1017,1018,1019,1021, 1022,1023, &end # # 0 AMB 20-2:5005 0 AMB 20-1:5005 3.00 (# 5005:20 Double Ambig) &rst ixpk= 5005, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.12, r4= 6.62, igr1=1120,1121, 170, 15, 16, 17, igr2=1756,1757,1758,1760,1761,1762,1619,1620,1621,1623, 1624,1625, &end # # 0 AMB 20-2:5006 0 AMB 20-1:5006 3.00 (# 5006:20 Double Ambig) &rst ixpk= 5006, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.83, r4= 6.33, igr1= 529, 530,1617, igr2=1017,1018,1019,1021,1022,1023,2221,2222,2223,2225, 2226,2227,1619,1620,1621,1623,1624,1625, &end # # 10 LEU HA 102 LEU MDX 4.00 (# 5007:20 Unique 1.99, 4.71 A) &rst ixpk= 5007, nxpk= 20, iat= 165, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2=1619,1620,1621,1623,1624,1625, &end # # 0 AMB 20-2:5008 102 LEU MDX 3.00 (# 5008:20 Single Ambig) &rst ixpk= 5008, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1=1612,1585, igr2=1619,1620,1621,1623,1624,1625, &end # # 23 ARG HA 10 LEU MDY 6.00 (# 5009:20 Unique 2.02, 5.23 A) &rst ixpk= 5009, nxpk= 20, iat= 361, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr2= 172, 173, 174, 176, 177, 178, &end # # 102 LEU HA 10 LEU MDY 5.00 (# 5010:20 Unique 3.60, 6.75 A) &rst ixpk= 5010, nxpk= 20, iat=1612, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 172, 173, 174, 176, 177, 178, &end # # 10 LEU HB+ 10 LEU MDY 4.00 (# 5011:20 Unique 2.23, 3.37 A) &rst ixpk= 5011, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 167, 168, igr2= 172, 173, 174, 176, 177, 178, &end # # 23 ARG HB+ 10 LEU MDY 4.00 (# 5012:20 Unique 1.98, 5.05 A) &rst ixpk= 5012, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 363, 364, igr2= 172, 173, 174, 176, 177, 178, &end # # 0 AMB 20-2:5013 10 LEU MDY 3.00 (# 5013:20 Single Ambig) &rst ixpk= 5013, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1= 121, 122, 170, igr2= 172, 173, 174, 176, 177, 178, &end # # 136 LEU HA 136 LEU MDX 3.00 (# 5017:20 Unique 2.15, 3.85 A) &rst ixpk= 5017, nxpk= 20, iat=2137, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr2=2144,2145,2146,2148,2149,2150, &end # # 0 AMB 20-2:5018 0 AMB 20-1:5018 4.00 (# 5018:20 Double Ambig) &rst ixpk= 5018, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.63, r4= 8.13, igr1=1794,1795,2004,2005, igr2=2144,2145,2146,2148,2149,2150,1949,1950,1951,1953, 1954,1955, &end # # 0 AMB 20-2:5019 0 AMB 20-1:5019 4.00 (# 5019:20 Double Ambig) &rst ixpk= 5019, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.16, r4= 8.66, igr1=2129,2130,2131,2158,2159,1836, igr2=2144,2145,2146,2148,2149,2150,1949,1950,1951,1953, 1954,1955, &end # # 136 LEU HB- 136 LEU MDX 4.00 (# 5020:20 Unique 2.05, 3.38 A) &rst ixpk= 5020, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=2139,2140, igr2=2144,2145,2146,2148,2149,2150, &end # # 0 AMB 20-2:5021 0 AMB 20-1:5021 3.00 (# 5021:20 Double Ambig) &rst ixpk= 5021, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.72, r4= 6.22, igr1=1944,1945,2198,2199, igr2=1949,1950,1951,1953,1954,1955,2144,2145,2146,2148, 2149,2150, &end # # 0 AMB 20-2:5029 0 AMB 20-1:5029 4.00 (# 5029:20 Double Ambig) &rst ixpk= 5029, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.27, r4= 7.77, igr1=2049,2050, 772, igr2= 702, 703, 704, 706, 707, 708, 824, 825, 826, 828, 829, 830, &end # # 51 VAL HA 51 VAL MGY 4.00 (# 5030:20 Unique 2.00, 3.26 A) &rst ixpk= 5030, nxpk= 20, iat= 820, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2= 824, 825, 826, 828, 829, 830, &end # # 0 AMB 20-2:5032 0 AMB 20-1:5032 4.00 (# 5032:20 Double Ambig) &rst ixpk= 5032, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.63, r4= 8.13, igr1=2065,2066,1253,1254, igr2= 702, 703, 704, 706, 707, 708,1230,1231,1232,1234, 1235,1236, &end # # 0 AMB 20-2:5037 0 AMB 20-1:5037 5.00 (# 5037:20 Double Ambig) &rst ixpk= 5037, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.89, r4=10.39, igr1= 716, 717, 498, 499, 885, igr2=1756,1757,1758,1760,1761,1762,1017,1018,1019,1021, 1022,1023, &end # # 0 AMB 20-2:5038 0 AMB 20-1:5038 5.00 (# 5038:20 Double Ambig) &rst ixpk= 5038, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.53, r4=10.03, igr1= 945, 946,1669,1670, igr2=1017,1018,1019,1021,1022,1023,1619,1620,1621,1623, 1624,1625, &end # # 36 PHE HB+ 111 VAL MGX 4.00 (# 5040:20 Unique 1.96, 4.33 A) &rst ixpk= 5040, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 584, 585, igr2=1756,1757,1758,1760,1761,1762, &end # # 36 PHE HB- 111 VAL MGX 4.00 (# 5041:20 Unique 1.96, 4.33 A) &rst ixpk= 5041, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 584, 585, igr2=1756,1757,1758,1760,1761,1762, &end # # 10 LEU HA 10 LEU MDY 4.00 (# 5042:20 Unique 1.98, 3.83 A) &rst ixpk= 5042, nxpk= 20, iat= 165, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2= 172, 173, 174, 176, 177, 178, &end # # 34 ILE HG1+ 10 LEU MDY 5.00 (# 5043:20 Unique 2.47, 5.75 A) &rst ixpk= 5043, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 554, 555, igr2= 172, 173, 174, 176, 177, 178, &end # # 0 AMB 20-2:5044 10 LEU MDY 3.00 (# 5044:20 Single Ambig) &rst ixpk= 5044, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.45, r4= 5.95, igr1=1614,1615, 554, 555, 138, 139, igr2= 172, 173, 174, 176, 177, 178, &end # # 102 LEU MDY 10 LEU MDY 4.00 (# 5046:20 Unique 1.96, 5.71 A) &rst ixpk= 5046, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.27, r4= 7.77, igr1=1619,1620,1621,1623,1624,1625, igr2= 172, 173, 174, 176, 177, 178, &end # # 114 TYR HB+ 136 LEU MDX 5.00 (# 5047:20 Unique 1.97, 3.70 A) &rst ixpk= 5047, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1794,1795, igr2=2144,2145,2146,2148,2149,2150, &end # # 0 AMB 20-2:5048 136 LEU MDX 3.00 (# 5048:20 Single Ambig) &rst ixpk= 5048, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.83, r4= 6.33, igr1= 534, 535, 536, 538, 539, 540,2139,2140,2142, igr2=2144,2145,2146,2148,2149,2150, &end # # 0 AMB 20-2:5055 51 VAL MGY 3.00 (# 5055:20 Single Ambig) &rst ixpk= 5055, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1= 822, 890, 891, igr2= 824, 825, 826, 828, 829, 830, &end # # 43 LEU HA 43 LEU MDX 3.00 (# 5062:20 Unique 1.99, 3.83 A) &rst ixpk= 5062, nxpk= 20, iat= 695, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr2= 702, 703, 704, 706, 707, 708, &end # # 72 SER HA 76 LEU MDX 6.00 (# 5063:20 Unique 3.77, 6.93 A) &rst ixpk= 5063, nxpk= 20, iat=1173, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr2=1230,1231,1232,1234,1235,1236, &end # # 131 SER HB- 43 LEU MDX 4.00 (# 5064:20 Unique 2.25, 5.93 A) &rst ixpk= 5064, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=2065,2066, igr2= 702, 703, 704, 706, 707, 708, &end # # 46 GLU HG- 43 LEU MDX 6.00 (# 5065:20 Unique 2.72, 5.87 A) &rst ixpk= 5065, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 752, 753, igr2= 702, 703, 704, 706, 707, 708, &end # # 43 LEU HB+ 43 LEU MDX 3.00 (# 5066:20 Unique 1.98, 3.32 A) &rst ixpk= 5066, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1= 697, 698, igr2= 702, 703, 704, 706, 707, 708, &end # # 14 LYS HE+ 96 VAL MGX 5.00 (# 5069:20 Unique 2.03, 5.01 A) &rst ixpk= 5069, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 231, 232, igr2=1538,1539,1540,1542,1543,1544, &end # # 81 ILE QG2 0 AMB 20-1:5070 5.00 (# 5070:20 Single Ambig) &rst ixpk= 5070, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.09, r4= 9.59, igr1=1301,1302,1303, igr2= 283, 284, 285, 287, 288, 289,1538,1539,1540,1542, 1543,1544, &end # # 75 ASP HB+ 96 VAL MGX 6.00 (# 5072:20 Unique 4.46, 7.82 A) &rst ixpk= 5072, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1=1213,1214, igr2=1538,1539,1540,1542,1543,1544, &end # # 14 LYS HB- 96 VAL MGX 3.00 (# 5073:20 Unique 2.44, 5.38 A) &rst ixpk= 5073, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1= 222, 223, igr2=1538,1539,1540,1542,1543,1544, &end # # 78 PRO HB- 96 VAL MGX 3.00 (# 5074:20 Unique 2.32, 5.21 A) &rst ixpk= 5074, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1=1259,1260, igr2=1538,1539,1540,1542,1543,1544, &end # # 17 LEU HB- 17 LEU MDY 3.00 (# 5075:20 Unique 2.11, 3.44 A) &rst ixpk= 5075, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1= 278, 279, igr2= 283, 284, 285, 287, 288, 289, &end # # 112 PRO HD- 43 LEU MDX 5.00 (# 5076:20 Unique 2.53, 5.47 A) &rst ixpk= 5076, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1767,1768, igr2= 702, 703, 704, 706, 707, 708, &end # # 0 AMB 20-2:5078 64 VAL MGY 4.00 (# 5078:20 Single Ambig) &rst ixpk= 5078, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.79, r4= 7.29, igr1=1469,1470, 966, 967, igr2=1047,1048,1049,1051,1052,1053, &end # # 14 LYS HE+ 96 VAL MGX 5.00 (# 5082:20 Unique 2.03, 5.01 A) &rst ixpk= 5082, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 231, 232, igr2=1538,1539,1540,1542,1543,1544, &end # # 0 AMB 20-2:5084 17 LEU MDY 3.00 (# 5084:20 Single Ambig) &rst ixpk= 5084, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.45, r4= 5.95, igr1=1321,1322, 278, 279, 281,1299, igr2= 283, 284, 285, 287, 288, 289, &end # # 92 GLN HG+ 64 VAL MGY 5.00 (# 5091:20 Unique 2.84, 6.00 A) &rst ixpk= 5091, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1469,1470, igr2=1047,1048,1049,1051,1052,1053, &end # # 64 VAL HB 64 VAL MGY 3.00 (# 5092:20 Unique 2.23, 2.65 A) &rst ixpk= 5092, nxpk= 20, iat=1045, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr2=1047,1048,1049,1051,1052,1053, &end # # 51 VAL MGX 64 VAL MGY 5.00 (# 5094:20 Unique 3.00, 6.85 A) &rst ixpk= 5094, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.09, r4= 9.59, igr1= 824, 825, 826, 828, 829, 830, igr2=1047,1048,1049,1051,1052,1053, &end # # 0 AMB 20-2:5095 128 ALA MB 5.00 (# 5095:20 Single Ambig) &rst ixpk= 5095, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1770,1771,1773,1774,2024,2025, igr2=2041,2042,2043, &end # # 110 TYR HB- 128 ALA MB 4.00 (# 5096:20 Unique 2.60, 4.13 A) &rst ixpk= 5096, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1733,1734, igr2=2041,2042,2043, &end # # 113 ALA MB 128 ALA MB 4.00 (# 5097:20 Unique 1.99, 3.61 A) &rst ixpk= 5097, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.77, r4= 6.27, igr1=1784,1785,1786, igr2=2041,2042,2043, &end # # 32 THR HB 32 THR MG2 4.00 (# 5098:20 Unique 2.29, 2.69 A) &rst ixpk= 5098, nxpk= 20, iat= 515, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2= 517, 518, 519, &end # # 63 ASN HB- 32 THR MG2 5.00 (# 5099:20 Unique 3.03, 4.85 A) &rst ixpk= 5099, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1031,1032, igr2= 517, 518, 519, &end # # 63 ASN HB+ 32 THR MG2 4.00 (# 5100:20 Unique 3.03, 4.85 A) &rst ixpk= 5100, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1031,1032, igr2= 517, 518, 519, &end # # 144 LEU HA 143 VAL MGX 6.00 (# 5101:20 Unique 3.12, 5.18 A) &rst ixpk= 5101, nxpk= 20, iat=2287, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr2=2275,2276,2277,2279,2280,2281, &end # # 143 VAL HA 143 VAL MGX 3.00 (# 5102:20 Unique 1.98, 3.21 A) &rst ixpk= 5102, nxpk= 20, iat=2271, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr2=2275,2276,2277,2279,2280,2281, &end # # 140 VAL HA 143 VAL MGX 4.00 (# 5103:20 Unique 3.68, 4.89 A) &rst ixpk= 5103, nxpk= 20, iat=2217, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2=2275,2276,2277,2279,2280,2281, &end # # 0 AMB 20-2:5104 143 VAL MGX 6.00 (# 5104:20 Single Ambig) &rst ixpk= 5104, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.19, r4=10.69, igr1=1872,1873,2201,2202, igr2=2275,2276,2277,2279,2280,2281, &end # # 0 AMB 20-2:5105 143 VAL MGX 3.00 (# 5105:20 Single Ambig) &rst ixpk= 5105, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1=2273,2318,2319, igr2=2275,2276,2277,2279,2280,2281, &end # # 124 ARG HG- 143 VAL MGX 4.00 (# 5106:20 Unique 1.99, 4.76 A) &rst ixpk= 5106, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1966,1967, igr2=2275,2276,2277,2279,2280,2281, &end # # 124 ARG HB- 143 VAL MGX 4.00 (# 5107:20 Unique 2.12, 4.56 A) &rst ixpk= 5107, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1963,1964, igr2=2275,2276,2277,2279,2280,2281, &end # # 68 HIS HB- 96 VAL MGX 6.00 (# 5109:20 Unique 1.96, 4.17 A) &rst ixpk= 5109, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1=1103,1104, igr2=1538,1539,1540,1542,1543,1544, &end # # 81 ILE QG2 0 AMB 20-1:5110 4.00 (# 5110:20 Single Ambig) &rst ixpk= 5110, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.27, r4= 7.77, igr1=1301,1302,1303, igr2= 283, 284, 285, 287, 288, 289,1538,1539,1540,1542, 1543,1544, &end # # 0 AMB 20-2:5111 96 VAL MGX 3.00 (# 5111:20 Single Ambig) &rst ixpk= 5111, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.29, r4= 5.79, igr1=1103,1104,1536,1259,1260, igr2=1538,1539,1540,1542,1543,1544, &end # # 81 ILE HG1+ 96 VAL MGX 5.00 (# 5112:20 Unique 2.96, 6.22 A) &rst ixpk= 5112, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1305,1306, igr2=1538,1539,1540,1542,1543,1544, &end # # 81 ILE QD1 96 VAL MGX 4.00 (# 5113:20 Unique 1.92, 5.14 A) &rst ixpk= 5113, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.48, r4= 6.98, igr1=1308,1309,1310, igr2=1538,1539,1540,1542,1543,1544, &end # # 111 VAL HA 128 ALA MB 5.00 (# 5116:20 Unique 4.28, 5.68 A) &rst ixpk= 5116, nxpk= 20, iat=1752, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2=2041,2042,2043, &end # # 0 AMB 20-2:5117 128 ALA MB 5.00 (# 5117:20 Single Ambig) &rst ixpk= 5117, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1=2022,2049,2050, igr2=2041,2042,2043, &end # # 110 TYR HB+ 128 ALA MB 4.00 (# 5118:20 Unique 2.60, 4.13 A) &rst ixpk= 5118, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1733,1734, igr2=2041,2042,2043, &end # # 119 LYS HE+ 120 THR MG2 5.00 (# 5120:20 Unique 2.36, 5.23 A) &rst ixpk= 5120, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1893,1894, igr2=1908,1909,1910, &end # # 34 ILE HG1+ 32 THR MG2 3.00 (# 5121:20 Unique 2.39, 3.39 A) &rst ixpk= 5121, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 554, 555, igr2= 517, 518, 519, &end # # 26 LEU HB+ 32 THR MG2 4.00 (# 5122:20 Unique 1.97, 4.04 A) &rst ixpk= 5122, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 419, 420, igr2= 517, 518, 519, &end # # 122 GLN HB+ 120 THR MG2 4.00 (# 5123:20 Unique 2.00, 4.25 A) &rst ixpk= 5123, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1927,1928, igr2=1908,1909,1910, &end # # 0 AMB 20-2:5124 66 ALA MB 3.00 (# 5124:20 Single Ambig) &rst ixpk= 5124, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.20, r4= 5.70, igr1=1499,1500,1501, 824, 825, 826, 828, 829, 830, igr2=1077,1078,1079, &end # # 0 AMB 20-2:5125 0 AMB 20-1:5125 3.00 (# 5125:20 Double Ambig) &rst ixpk= 5125, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.72, r4= 6.22, igr1=1503,1504, 424, 425, 426, 428, 429, 430, igr2=1077,1078,1079, 517, 518, 519, &end # # 0 AMB 20-2:5127 103 THR MG2 6.00 (# 5127:20 Single Ambig) &rst ixpk= 5127, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1=1123,1124,1647,1648, igr2=1635,1636,1637, &end # # 108 ASN HB+ 103 THR MG2 3.00 (# 5128:20 Unique 2.02, 3.89 A) &rst ixpk= 5128, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=1704,1705, igr2=1635,1636,1637, &end # # 69 MET ME 103 THR MG2 5.00 (# 5130:20 Unique 3.29, 5.68 A) &rst ixpk= 5130, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1=1127,1128,1129, igr2=1635,1636,1637, &end # # 0 AMB 20-2:5132 143 VAL MGX 4.00 (# 5132:20 Single Ambig) &rst ixpk= 5132, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.16, r4= 8.66, igr1=2294,2295,2296,2298,2299,2300,2221,2222,2223,2225, 2226,2227, igr2=2275,2276,2277,2279,2280,2281, &end # # 45 LYS HE+ 84 THR MG2 6.00 (# 5137:20 Unique 4.30, 6.05 A) &rst ixpk= 5137, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 736, 737, igr2=1357,1358,1359, &end # # 84 THR HB 84 THR MG2 3.00 (# 5138:20 Unique 2.32, 2.69 A) &rst ixpk= 5138, nxpk= 20, iat=1355, -1, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr2=1357,1358,1359, &end # # 84 THR HA 84 THR MG2 3.00 (# 5139:20 Unique 2.51, 3.40 A) &rst ixpk= 5139, nxpk= 20, iat=1353, -1, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr2=1357,1358,1359, &end # # 39 ILE HA 84 THR MG2 4.00 (# 5140:20 Unique 3.57, 4.52 A) &rst ixpk= 5140, nxpk= 20, iat= 637, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2=1357,1358,1359, &end # # 85 ALA HA 84 THR MG2 6.00 (# 5141:20 Unique 3.25, 4.28 A) &rst ixpk= 5141, nxpk= 20, iat=1367, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2=1357,1358,1359, &end # # 81 ILE HA 84 THR MG2 6.00 (# 5142:20 Unique 2.17, 3.77 A) &rst ixpk= 5142, nxpk= 20, iat=1297, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2=1357,1358,1359, &end # # 87 GLU HB- 84 THR MG2 5.00 (# 5144:20 Unique 3.93, 6.41 A) &rst ixpk= 5144, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1389,1390, igr2=1357,1358,1359, &end # # 39 ILE HB 84 THR MG2 4.00 (# 5145:20 Unique 2.13, 3.44 A) &rst ixpk= 5145, nxpk= 20, iat= 639, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2=1357,1358,1359, &end # # 80 LYS HB- 84 THR MG2 6.00 (# 5146:20 Unique 4.73, 6.14 A) &rst ixpk= 5146, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1277,1278, igr2=1357,1358,1359, &end # # 0 AMB 20-2:5147 84 THR MG2 4.00 (# 5147:20 Single Ambig) &rst ixpk= 5147, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 733, 734, 733, 734, igr2=1357,1358,1359, &end # # 39 ILE QG2 84 THR MG2 3.00 (# 5148:20 Unique 1.96, 3.45 A) &rst ixpk= 5148, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.33, r4= 4.83, igr1= 641, 642, 643, igr2=1357,1358,1359, &end # # 39 ILE QD1 84 THR MG2 5.00 (# 5150:20 Unique 2.40, 5.02 A) &rst ixpk= 5150, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 648, 649, 650, igr2=1357,1358,1359, &end # # 0 AMB 20-2:5151 84 THR MG2 5.00 (# 5151:20 Single Ambig) &rst ixpk= 5151, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.85, r4= 8.35, igr1=1305,1306,1442,1443,1444, igr2=1357,1358,1359, &end # # 90 ILE QG2 66 ALA MB 5.00 (# 5158:20 Unique 3.45, 5.13 A) &rst ixpk= 5158, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1=1435,1436,1437, igr2=1077,1078,1079, &end # # 66 ALA HA 66 ALA MB 3.00 (# 5159:20 Unique 2.25, 2.66 A) &rst ixpk= 5159, nxpk= 20, iat=1075, -1, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr2=1077,1078,1079, &end # # 104 ASP HA 103 THR MG2 6.00 (# 5160:20 Unique 3.82, 5.59 A) &rst ixpk= 5160, nxpk= 20, iat=1645, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2=1635,1636,1637, &end # # 0 AMB 20-2:5161 103 THR MG2 4.00 (# 5161:20 Single Ambig) &rst ixpk= 5161, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1687,1631, igr2=1635,1636,1637, &end # # 103 THR HB 103 THR MG2 4.00 (# 5162:20 Unique 2.28, 2.69 A) &rst ixpk= 5162, nxpk= 20, iat=1633, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2=1635,1636,1637, &end # # 0 AMB 20-2:5163 103 THR MG2 5.00 (# 5163:20 Single Ambig) &rst ixpk= 5163, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1689,1690,1123,1124, igr2=1635,1636,1637, &end # # 3 LEU HA 3 LEU MDY 3.00 (# 5168:20 Unique 1.98, 3.89 A) &rst ixpk= 5168, nxpk= 20, iat= 45, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr2= 52, 53, 54, 56, 57, 58, &end # # 126 PHE HB+ 3 LEU MDY 5.00 (# 5169:20 Unique 2.74, 6.48 A) &rst ixpk= 5169, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=2004,2005, igr2= 52, 53, 54, 56, 57, 58, &end # # 0 AMB 20-2:5170 3 LEU MDY 3.00 (# 5170:20 Single Ambig) &rst ixpk= 5170, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1= 47, 48, 50, igr2= 52, 53, 54, 56, 57, 58, &end # # 3 LEU HB- 3 LEU MDY 3.00 (# 5171:20 Unique 2.18, 3.32 A) &rst ixpk= 5171, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1= 47, 48, igr2= 52, 53, 54, 56, 57, 58, &end # # 123 LEU HG 3 LEU MDY 3.00 (# 5172:20 Unique 2.39, 5.17 A) &rst ixpk= 5172, nxpk= 20, iat=1947, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr2= 52, 53, 54, 56, 57, 58, &end # # 94 ILE HG1+ 66 ALA MB 4.00 (# 5176:20 Unique 1.90, 4.41 A) &rst ixpk= 5176, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1503,1504, igr2=1077,1078,1079, &end # # 92 GLN HG+ 66 ALA MB 4.00 (# 5177:20 Unique 2.67, 4.43 A) &rst ixpk= 5177, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1469,1470, igr2=1077,1078,1079, &end # # 120 THR HA 120 THR MG2 4.00 (# 5178:20 Unique 2.70, 3.75 A) &rst ixpk= 5178, nxpk= 20, iat=1904, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2=1908,1909,1910, &end # # 119 LYS HE+ 120 THR MG2 5.00 (# 5179:20 Unique 2.36, 5.23 A) &rst ixpk= 5179, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1893,1894, igr2=1908,1909,1910, &end # # 33 LEU HB- 64 VAL MGX 3.00 (# 5181:20 Unique 2.55, 4.89 A) &rst ixpk= 5181, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1= 529, 530, igr2=1047,1048,1049,1051,1052,1053, &end # # 0 AMB 20-2:5182 64 VAL MGX 4.00 (# 5182:20 Single Ambig) &rst ixpk= 5182, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.05, r4= 7.55, igr1=1012,1013,1483,1484,1061, igr2=1047,1048,1049,1051,1052,1053, &end # # 65 VAL HA 65 VAL MGX 3.00 (# 5184:20 Unique 2.25, 3.57 A) &rst ixpk= 5184, nxpk= 20, iat=1059, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr2=1063,1064,1065,1067,1068,1069, &end # # 0 AMB 20-2:5185 65 VAL MGX 5.00 (# 5185:20 Single Ambig) &rst ixpk= 5185, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1=1486,1487,1486,1487, igr2=1063,1064,1065,1067,1068,1069, &end # # 0 AMB 20-2:5186 65 VAL MGX 3.00 (# 5186:20 Single Ambig) &rst ixpk= 5186, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1= 554, 555,1061, igr2=1063,1064,1065,1067,1068,1069, &end # # 0 AMB 20-2:5188 65 VAL MGX 3.00 (# 5188:20 Single Ambig) &rst ixpk= 5188, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.29, r4= 5.79, igr1= 554, 555, 517, 518, 519, igr2=1063,1064,1065,1067,1068,1069, &end # # 34 ILE QG2 65 VAL MGX 3.00 (# 5189:20 Unique 2.14, 4.66 A) &rst ixpk= 5189, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1= 550, 551, 552, igr2=1063,1064,1065,1067,1068,1069, &end # # 67 VAL MGX 66 ALA MB 6.00 (# 5198:20 Unique 4.59, 6.83 A) &rst ixpk= 5198, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.71, r4=10.21, igr1=1089,1090,1091,1093,1094,1095, igr2=1077,1078,1079, &end # # 55 ARG HA 64 VAL MGX 4.00 (# 5199:20 Unique 1.96, 3.83 A) &rst ixpk= 5199, nxpk= 20, iat= 885, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2=1047,1048,1049,1051,1052,1053, &end # # 0 AMB 20-2:5200 64 VAL MGX 5.00 (# 5200:20 Single Ambig) &rst ixpk= 5200, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1= 887, 888, 945, 946, igr2=1047,1048,1049,1051,1052,1053, &end # # 64 VAL HB 64 VAL MGX 3.00 (# 5201:20 Unique 2.23, 2.65 A) &rst ixpk= 5201, nxpk= 20, iat=1045, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr2=1047,1048,1049,1051,1052,1053, &end # # 62 LEU HG 64 VAL MGX 4.00 (# 5202:20 Unique 2.38, 4.94 A) &rst ixpk= 5202, nxpk= 20, iat=1015, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2=1047,1048,1049,1051,1052,1053, &end # # 62 LEU MDY 64 VAL MGX 3.00 (# 5203:20 Unique 1.96, 5.30 A) &rst ixpk= 5203, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.45, r4= 5.95, igr1=1017,1018,1019,1021,1022,1023, igr2=1047,1048,1049,1051,1052,1053, &end # # 33 LEU HB+ 64 VAL MGX 5.00 (# 5204:20 Unique 2.55, 4.89 A) &rst ixpk= 5204, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 529, 530, igr2=1047,1048,1049,1051,1052,1053, &end # # 92 GLN HG+ 64 VAL MGX 5.00 (# 5205:20 Unique 2.84, 6.00 A) &rst ixpk= 5205, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1469,1470, igr2=1047,1048,1049,1051,1052,1053, &end # # 7 MET ME 26 LEU MDX 5.00 (# 5208:20 Unique 2.88, 5.88 A) &rst ixpk= 5208, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 128, 129, 130, igr2= 424, 425, 426, 428, 429, 430, &end # # 148 GLU HG+ 147 THR MG2 6.00 (# 5221:20 Unique 2.94, 5.60 A) &rst ixpk= 5221, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=2350,2351, igr2=2335,2336,2337, &end # # 26 LEU HA 26 LEU MDX 4.00 (# 5225:20 Unique 1.93, 3.67 A) &rst ixpk= 5225, nxpk= 20, iat= 417, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2= 424, 425, 426, 428, 429, 430, &end # # 23 ARG HA 26 LEU MDX 5.00 (# 5226:20 Unique 1.97, 4.51 A) &rst ixpk= 5226, nxpk= 20, iat= 361, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 424, 425, 426, 428, 429, 430, &end # # 63 ASN HB- 26 LEU MDX 5.00 (# 5227:20 Unique 2.21, 4.74 A) &rst ixpk= 5227, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1031,1032, igr2= 424, 425, 426, 428, 429, 430, &end # # 63 ASN HB+ 26 LEU MDX 4.00 (# 5228:20 Unique 2.21, 4.74 A) &rst ixpk= 5228, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1031,1032, igr2= 424, 425, 426, 428, 429, 430, &end # # 0 AMB 20-2:5229 26 LEU MDX 3.00 (# 5229:20 Single Ambig) &rst ixpk= 5229, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1= 419, 420, 422, igr2= 424, 425, 426, 428, 429, 430, &end # # 0 AMB 20-2:5230 26 LEU MDX 3.00 (# 5230:20 Single Ambig) &rst ixpk= 5230, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.29, r4= 5.79, igr1= 517, 518, 519, 554, 555, igr2= 424, 425, 426, 428, 429, 430, &end # # 65 VAL MGX 26 LEU MDX 3.00 (# 5231:20 Unique 1.95, 4.21 A) &rst ixpk= 5231, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.45, r4= 5.95, igr1=1063,1064,1065,1067,1068,1069, igr2= 424, 425, 426, 428, 429, 430, &end # # 67 VAL HA 67 VAL MGY 4.00 (# 5234:20 Unique 2.12, 3.16 A) &rst ixpk= 5234, nxpk= 20, iat=1085, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2=1089,1090,1091,1093,1094,1095, &end # # 0 AMB 20-2:5235 67 VAL MGY 5.00 (# 5235:20 Single Ambig) &rst ixpk= 5235, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1= 584, 585,1552,1553, igr2=1089,1090,1091,1093,1094,1095, &end # # 102 LEU MDX 67 VAL MGY 4.00 (# 5236:20 Unique 2.02, 5.63 A) &rst ixpk= 5236, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.27, r4= 7.77, igr1=1619,1620,1621,1623,1624,1625, igr2=1089,1090,1091,1093,1094,1095, &end # # 67 VAL HB 67 VAL MGY 3.00 (# 5238:20 Unique 2.23, 2.65 A) &rst ixpk= 5238, nxpk= 20, iat=1087, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr2=1089,1090,1091,1093,1094,1095, &end # # 102 LEU MDY 67 VAL MGY 4.00 (# 5240:20 Unique 2.02, 5.63 A) &rst ixpk= 5240, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.27, r4= 7.77, igr1=1619,1620,1621,1623,1624,1625, igr2=1089,1090,1091,1093,1094,1095, &end # # 0 AMB 20-2:5245 0 AMB 20-1:5245 6.00 (# 5245:20 Double Ambig) &rst ixpk= 5245, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=12.48, r4=12.98, igr1=2221,2222,2223,2225,2226,2227,1435,1436,1437, igr2=1047,1048,1049,1051,1052,1053,1454,1455,1456, &end # # 140 VAL MGY 64 VAL MGX 5.00 (# 5246:20 Unique 3.94, 7.05 A) &rst ixpk= 5246, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.09, r4= 9.59, igr1=2221,2222,2223,2225,2226,2227, igr2=1047,1048,1049,1051,1052,1053, &end # # 0 AMB 20-2:5247 143 VAL MGY 3.00 (# 5247:20 Single Ambig) &rst ixpk= 5247, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.45, r4= 5.95, igr1=1966,1967, 501, 502, 504, 505, igr2=2275,2276,2277,2279,2280,2281, &end # # 21 VAL HA 21 VAL MGX 4.00 (# 5249:20 Unique 2.19, 3.40 A) &rst ixpk= 5249, nxpk= 20, iat= 331, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2= 335, 336, 337, 339, 340, 341, &end # # 26 LEU HA 21 VAL MGX 4.00 (# 5250:20 Unique 2.10, 4.63 A) &rst ixpk= 5250, nxpk= 20, iat= 417, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2= 335, 336, 337, 339, 340, 341, &end # # 20 GLU HA 21 VAL MGX 6.00 (# 5251:20 Unique 2.94, 5.44 A) &rst ixpk= 5251, nxpk= 20, iat= 316, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr2= 335, 336, 337, 339, 340, 341, &end # # 0 AMB 20-2:5252 0 AMB 20-1:5252 5.00 (# 5252:20 Double Ambig) &rst ixpk= 5252, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.20, r4=10.70, igr1=1103,1104,1486,1487,1486,1487, igr2=1538,1539,1540,1542,1543,1544, 335, 336, 337, 339, 340, 341, &end # # 0 AMB 20-2:5253 0 AMB 20-1:5253 3.00 (# 5253:20 Double Ambig) &rst ixpk= 5253, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.45, r4= 5.95, igr1= 333, 222, 223, igr2= 335, 336, 337, 339, 340, 341,1538,1539,1540,1542, 1543,1544, &end # # 0 AMB 20-2:5254 26 LEU MDX 5.00 (# 5254:20 Single Ambig) &rst ixpk= 5254, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 436,1918,1919, igr2= 424, 425, 426, 428, 429, 430, &end # # 0 AMB 20-2:5258 67 VAL MGY 5.00 (# 5258:20 Single Ambig) &rst ixpk= 5258, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.09, r4= 9.59, igr1= 548,1103,1104,1552,1553,1536, igr2=1089,1090,1091,1093,1094,1095, &end # # 22 THR HB 22 THR MG2 3.00 (# 5261:20 Unique 2.32, 2.69 A) &rst ixpk= 5261, nxpk= 20, iat= 349, -1, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr2= 351, 352, 353, &end # # 91 THR HB 91 THR MG2 3.00 (# 5264:20 Unique 2.29, 2.69 A) &rst ixpk= 5264, nxpk= 20, iat=1452, -1, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr2=1454,1455,1456, &end # # 91 THR HA 91 THR MG2 3.00 (# 5265:20 Unique 2.57, 3.32 A) &rst ixpk= 5265, nxpk= 20, iat=1450, -1, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr2=1454,1455,1456, &end # # 118 ASP HA 143 VAL MGY 3.00 (# 5268:20 Unique 2.43, 4.09 A) &rst ixpk= 5268, nxpk= 20, iat=1870, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr2=2275,2276,2277,2279,2280,2281, &end # # 31 PRO HA 143 VAL MGY 5.00 (# 5269:20 Unique 4.21, 6.13 A) &rst ixpk= 5269, nxpk= 20, iat= 507, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=2275,2276,2277,2279,2280,2281, &end # # 144 LEU HA 143 VAL MGY 5.00 (# 5271:20 Unique 3.12, 5.18 A) &rst ixpk= 5271, nxpk= 20, iat=2287, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=2275,2276,2277,2279,2280,2281, &end # # 143 VAL HA 143 VAL MGY 3.00 (# 5272:20 Unique 1.98, 3.21 A) &rst ixpk= 5272, nxpk= 20, iat=2271, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr2=2275,2276,2277,2279,2280,2281, &end # # 118 ASP HB- 143 VAL MGY 5.00 (# 5273:20 Unique 3.28, 6.26 A) &rst ixpk= 5273, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1872,1873, igr2=2275,2276,2277,2279,2280,2281, &end # # 140 VAL HA 143 VAL MGY 5.00 (# 5274:20 Unique 3.68, 4.89 A) &rst ixpk= 5274, nxpk= 20, iat=2217, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=2275,2276,2277,2279,2280,2281, &end # # 0 AMB 20-2:5275 143 VAL MGY 5.00 (# 5275:20 Single Ambig) &rst ixpk= 5275, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1=1872,1873,2201,2202, igr2=2275,2276,2277,2279,2280,2281, &end # # 31 PRO HB- 143 VAL MGY 4.00 (# 5276:20 Unique 2.05, 4.13 A) &rst ixpk= 5276, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 504, 505, igr2=2275,2276,2277,2279,2280,2281, &end # # 0 AMB 20-2:5277 143 VAL MGY 3.00 (# 5277:20 Single Ambig) &rst ixpk= 5277, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1=2273,2318,2319, igr2=2275,2276,2277,2279,2280,2281, &end # # 124 ARG HB- 143 VAL MGY 4.00 (# 5279:20 Unique 2.12, 4.56 A) &rst ixpk= 5279, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1963,1964, igr2=2275,2276,2277,2279,2280,2281, &end # # 0 AMB 20-2:5280 143 VAL MGY 4.00 (# 5280:20 Single Ambig) &rst ixpk= 5280, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.16, r4= 8.66, igr1=2294,2295,2296,2298,2299,2300,2221,2222,2223,2225, 2226,2227, igr2=2275,2276,2277,2279,2280,2281, &end # # 136 LEU MDY 116 VAL MGX 5.00 (# 5281:20 Unique 2.19, 6.07 A) &rst ixpk= 5281, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.09, r4= 9.59, igr1=2144,2145,2146,2148,2149,2150, igr2=1838,1839,1840,1842,1843,1844, &end # # 125 HIS HB- 0 AMB 20-1:5282 5.00 (# 5282:20 Single Ambig) &rst ixpk= 5282, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1=1987,1988, igr2=1838,1839,1840,1842,1843,1844,1838,1839,1840,1842, 1843,1844, &end # # 33 LEU HG 0 AMB 20-1:5283 5.00 (# 5283:20 Single Ambig) &rst ixpk= 5283, nxpk= 20, iat= 532, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr2=1838,1839,1840,1842,1843,1844,1838,1839,1840,1842, 1843,1844, &end # # 33 LEU MDY 0 AMB 20-1:5284 3.00 (# 5284:20 Single Ambig) &rst ixpk= 5284, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.12, r4= 6.62, igr1= 534, 535, 536, 538, 539, 540, igr2=1838,1839,1840,1842,1843,1844,1838,1839,1840,1842, 1843,1844, &end # # 63 ASN HB+ 21 VAL MGX 6.00 (# 5287:20 Unique 3.85, 6.63 A) &rst ixpk= 5287, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1=1031,1032, igr2= 335, 336, 337, 339, 340, 341, &end # # 0 AMB 20-2:5289 0 AMB 20-1:5289 3.00 (# 5289:20 Double Ambig) &rst ixpk= 5289, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.72, r4= 6.22, igr1=1061,1497,1140,1141, igr2= 335, 336, 337, 339, 340, 341,1538,1539,1540,1542, 1543,1544, &end # # 15 ALA MB 96 VAL MGY 3.00 (# 5290:20 Unique 1.96, 4.38 A) &rst ixpk= 5290, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1= 244, 245, 246, igr2=1538,1539,1540,1542,1543,1544, &end # # 141 ASN HA 140 VAL MGY 5.00 (# 5292:20 Unique 2.96, 5.11 A) &rst ixpk= 5292, nxpk= 20, iat=2233, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=2221,2222,2223,2225,2226,2227, &end # # 136 LEU HG 140 VAL MGY 4.00 (# 5293:20 Unique 2.51, 5.56 A) &rst ixpk= 5293, nxpk= 20, iat=2142, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2=2221,2222,2223,2225,2226,2227, &end # # 147 THR HB 147 THR MG2 3.00 (# 5300:20 Unique 2.28, 2.69 A) &rst ixpk= 5300, nxpk= 20, iat=2333, -1, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr2=2335,2336,2337, &end # # 0 AMB 20-2:5301 147 THR MG2 5.00 (# 5301:20 Single Ambig) &rst ixpk= 5301, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=2347,2348, 501, 502, igr2=2335,2336,2337, &end # # 119 LYS HB- 147 THR MG2 6.00 (# 5302:20 Unique 2.00, 4.07 A) &rst ixpk= 5302, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1884,1885, igr2=2335,2336,2337, &end # # 148 GLU HG+ 147 THR MG2 6.00 (# 5303:20 Unique 2.94, 5.60 A) &rst ixpk= 5303, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=2350,2351, igr2=2335,2336,2337, &end # # 144 LEU HB+ 147 THR MG2 6.00 (# 5304:20 Unique 3.97, 6.90 A) &rst ixpk= 5304, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=2289,2290, igr2=2335,2336,2337, &end # # 119 LYS HG+ 147 THR MG2 3.00 (# 5306:20 Unique 2.19, 3.86 A) &rst ixpk= 5306, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=1887,1888, igr2=2335,2336,2337, &end # # 11 THR HB 22 THR MG2 4.00 (# 5311:20 Unique 2.66, 4.78 A) &rst ixpk= 5311, nxpk= 20, iat= 186, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2= 351, 352, 353, &end # # 24 GLU HG+ 22 THR MG2 4.00 (# 5313:20 Unique 3.40, 5.12 A) &rst ixpk= 5313, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 390, 391, igr2= 351, 352, 353, &end # # 78 PRO HB+ 15 ALA MB 4.00 (# 5314:20 Unique 1.97, 2.53 A) &rst ixpk= 5314, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1259,1260, igr2= 244, 245, 246, &end # # 26 LEU HB+ 22 THR MG2 6.00 (# 5315:20 Unique 5.75, 7.73 A) &rst ixpk= 5315, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 419, 420, igr2= 351, 352, 353, &end # # 96 VAL MGX 15 ALA MB 3.00 (# 5318:20 Unique 1.96, 4.38 A) &rst ixpk= 5318, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1=1538,1539,1540,1542,1543,1544, igr2= 244, 245, 246, &end # # 0 AMB 20-2:5319 0 AMB 20-1:5319 4.00 (# 5319:20 Double Ambig) &rst ixpk= 5319, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.56, r4= 9.06, igr1= 529, 530, 529, 530,1987,1988,1987,1988, igr2=1838,1839,1840,1842,1843,1844,1838,1839,1840,1842, 1843,1844, &end # # 116 VAL HB 0 AMB 20-1:5320 3.00 (# 5320:20 Single Ambig) &rst ixpk= 5320, nxpk= 20, iat=1836, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr2=1838,1839,1840,1842,1843,1844,1838,1839,1840,1842, 1843,1844, &end # # 33 LEU HB- 0 AMB 20-1:5321 4.00 (# 5321:20 Single Ambig) &rst ixpk= 5321, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.79, r4= 7.29, igr1= 529, 530, igr2=1838,1839,1840,1842,1843,1844,1838,1839,1840,1842, 1843,1844, &end # # 136 LEU MDX 0 AMB 20-1:5322 3.00 (# 5322:20 Single Ambig) &rst ixpk= 5322, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.12, r4= 6.62, igr1=2144,2145,2146,2148,2149,2150, igr2=1838,1839,1840,1842,1843,1844,1838,1839,1840,1842, 1843,1844, &end # # 96 VAL HA 96 VAL MGY 4.00 (# 5324:20 Unique 2.25, 3.42 A) &rst ixpk= 5324, nxpk= 20, iat=1534, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2=1538,1539,1540,1542,1543,1544, &end # # 20 GLU HA 21 VAL MGX 6.00 (# 5325:20 Unique 2.94, 5.44 A) &rst ixpk= 5325, nxpk= 20, iat= 316, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr2= 335, 336, 337, 339, 340, 341, &end # # 0 AMB 20-2:5326 0 AMB 20-1:5326 5.00 (# 5326:20 Double Ambig) &rst ixpk= 5326, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.20, r4=10.70, igr1=1103,1104,1486,1487,1486,1487, igr2=1538,1539,1540,1542,1543,1544, 335, 336, 337, 339, 340, 341, &end # # 0 AMB 20-2:5327 96 VAL MGY 3.00 (# 5327:20 Single Ambig) &rst ixpk= 5327, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.29, r4= 5.79, igr1=1103,1104,1536,1259,1260, igr2=1538,1539,1540,1542,1543,1544, &end # # 0 AMB 20-2:5328 96 VAL MGY 4.00 (# 5328:20 Single Ambig) &rst ixpk= 5328, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.79, r4= 7.29, igr1= 281, 278, 279,1299, igr2=1538,1539,1540,1542,1543,1544, &end # # 81 ILE QG2 96 VAL MGY 3.00 (# 5329:20 Unique 2.73, 5.53 A) &rst ixpk= 5329, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1=1301,1302,1303, igr2=1538,1539,1540,1542,1543,1544, &end # # 81 ILE QD1 96 VAL MGY 4.00 (# 5330:20 Unique 1.92, 5.14 A) &rst ixpk= 5330, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.48, r4= 6.98, igr1=1308,1309,1310, igr2=1538,1539,1540,1542,1543,1544, &end # # 90 ILE QG2 91 THR MG2 6.00 (# 5336:20 Unique 5.04, 6.97 A) &rst ixpk= 5336, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.65, r4= 9.15, igr1=1435,1436,1437, igr2=1454,1455,1456, &end # # 0 AMB 20-2:5337 0 AMB 20-1:5337 5.00 (# 5337:20 Double Ambig) &rst ixpk= 5337, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.53, r4=10.03, igr1=1963,1964,2195,2196, igr2=1838,1839,1840,1842,1843,1844,1838,1839,1840,1842, 1843,1844, &end # # 0 AMB 20-2:5338 0 AMB 20-1:5338 5.00 (# 5338:20 Double Ambig) &rst ixpk= 5338, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.53, r4=10.03, igr1=2198,2199,2198,2199, igr2=1838,1839,1840,1842,1843,1844,1838,1839,1840,1842, 1843,1844, &end # # 95 PHE HA 96 VAL MGY 6.00 (# 5339:20 Unique 3.30, 5.54 A) &rst ixpk= 5339, nxpk= 20, iat=1514, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr2=1538,1539,1540,1542,1543,1544, &end # # 141 ASN HA 140 VAL MGY 5.00 (# 5340:20 Unique 2.96, 5.11 A) &rst ixpk= 5340, nxpk= 20, iat=2233, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=2221,2222,2223,2225,2226,2227, &end # # 137 GLU HA 140 VAL MGY 5.00 (# 5341:20 Unique 2.24, 4.83 A) &rst ixpk= 5341, nxpk= 20, iat=2156, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=2221,2222,2223,2225,2226,2227, &end # # 140 VAL HA 140 VAL MGY 4.00 (# 5342:20 Unique 2.02, 3.21 A) &rst ixpk= 5342, nxpk= 20, iat=2217, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2=2221,2222,2223,2225,2226,2227, &end # # 0 AMB 20-2:5344 140 VAL MGY 5.00 (# 5344:20 Single Ambig) &rst ixpk= 5344, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=2273,2158,2159, igr2=2221,2222,2223,2225,2226,2227, &end # # 0 AMB 20-2:5345 140 VAL MGY 3.00 (# 5345:20 Single Ambig) &rst ixpk= 5345, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1=2219, 995, 996, igr2=2221,2222,2223,2225,2226,2227, &end # # 0 AMB 20-2:5346 140 VAL MGY 4.00 (# 5346:20 Single Ambig) &rst ixpk= 5346, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1015,2292, igr2=2221,2222,2223,2225,2226,2227, &end # # 144 LEU HB- 140 VAL MGY 5.00 (# 5347:20 Unique 4.48, 7.54 A) &rst ixpk= 5347, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=2289,2290, igr2=2221,2222,2223,2225,2226,2227, &end # # 136 LEU HB- 116 VAL MGY 6.00 (# 5354:20 Unique 5.23, 7.93 A) &rst ixpk= 5354, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1=2139,2140, igr2=1838,1839,1840,1842,1843,1844, &end # # 139 ARG HB- 116 VAL MGY 5.00 (# 5355:20 Unique 2.74, 5.52 A) &rst ixpk= 5355, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=2195,2196, igr2=1838,1839,1840,1842,1843,1844, &end # # 140 VAL HA 116 VAL MGY 5.00 (# 5356:20 Unique 2.04, 3.83 A) &rst ixpk= 5356, nxpk= 20, iat=2217, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1838,1839,1840,1842,1843,1844, &end # # 116 VAL HB 116 VAL MGY 3.00 (# 5357:20 Unique 2.24, 2.65 A) &rst ixpk= 5357, nxpk= 20, iat=1836, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr2=1838,1839,1840,1842,1843,1844, &end # # 124 ARG HG- 116 VAL MGY 5.00 (# 5358:20 Unique 3.36, 6.45 A) &rst ixpk= 5358, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1966,1967, igr2=1838,1839,1840,1842,1843,1844, &end # # 10 LEU HB- 21 VAL MGY 6.00 (# 5376:20 Unique 5.00, 7.93 A) &rst ixpk= 5376, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 167, 168, igr2= 335, 336, 337, 339, 340, 341, &end # # 21 VAL HA 21 VAL MGY 5.00 (# 5388:20 Unique 2.19, 3.40 A) &rst ixpk= 5388, nxpk= 20, iat= 331, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 335, 336, 337, 339, 340, 341, &end # # 0 AMB 20-2:5389 21 VAL MGY 6.00 (# 5389:20 Single Ambig) &rst ixpk= 5389, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.19, r4=10.69, igr1=1480,1481,1480,1481, igr2= 335, 336, 337, 339, 340, 341, &end # # 20 GLU HA 21 VAL MGY 6.00 (# 5390:20 Unique 2.94, 5.44 A) &rst ixpk= 5390, nxpk= 20, iat= 316, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr2= 335, 336, 337, 339, 340, 341, &end # # 93 PRO HB+ 21 VAL MGY 5.00 (# 5391:20 Unique 2.06, 4.30 A) &rst ixpk= 5391, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1486,1487, igr2= 335, 336, 337, 339, 340, 341, &end # # 25 GLN HB- 21 VAL MGY 5.00 (# 5392:20 Unique 1.95, 4.23 A) &rst ixpk= 5392, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 402, 403, igr2= 335, 336, 337, 339, 340, 341, &end # # 65 VAL HB 21 VAL MGY 4.00 (# 5393:20 Unique 3.09, 4.96 A) &rst ixpk= 5393, nxpk= 20, iat=1061, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2= 335, 336, 337, 339, 340, 341, &end # # 0 AMB 20-2:5394 21 VAL MGY 4.00 (# 5394:20 Single Ambig) &rst ixpk= 5394, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.05, r4= 7.55, igr1= 422, 419, 420, 419, 420, igr2= 335, 336, 337, 339, 340, 341, &end # # 21 VAL HB 21 VAL MGY 4.00 (# 5395:20 Unique 2.23, 2.65 A) &rst ixpk= 5395, nxpk= 20, iat= 333, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2= 335, 336, 337, 339, 340, 341, &end # # 65 VAL MGX 21 VAL MGY 4.00 (# 5396:20 Unique 2.61, 6.22 A) &rst ixpk= 5396, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.27, r4= 7.77, igr1=1063,1064,1065,1067,1068,1069, igr2= 335, 336, 337, 339, 340, 341, &end # # 93 PRO HB+ 65 VAL MGY 5.00 (# 5407:20 Unique 2.80, 6.24 A) &rst ixpk= 5407, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1486,1487, igr2=1063,1064,1065,1067,1068,1069, &end # # 65 VAL HA 65 VAL MGY 4.00 (# 5409:20 Unique 2.25, 3.57 A) &rst ixpk= 5409, nxpk= 20, iat=1059, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2=1063,1064,1065,1067,1068,1069, &end # # 0 AMB 20-2:5410 65 VAL MGY 3.00 (# 5410:20 Single Ambig) &rst ixpk= 5410, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1= 554, 555,1061, igr2=1063,1064,1065,1067,1068,1069, &end # # 32 THR MG2 65 VAL MGY 5.00 (# 5411:20 Unique 2.37, 4.86 A) &rst ixpk= 5411, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 517, 518, 519, igr2=1063,1064,1065,1067,1068,1069, &end # # 21 VAL MGX 65 VAL MGY 3.00 (# 5412:20 Unique 2.61, 6.22 A) &rst ixpk= 5412, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.45, r4= 5.95, igr1= 335, 336, 337, 339, 340, 341, igr2=1063,1064,1065,1067,1068,1069, &end # # 10 LEU HA 11 THR MG2 5.00 (# 5420:20 Unique 3.85, 5.03 A) &rst ixpk= 5420, nxpk= 20, iat= 165, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 188, 189, 190, &end # # 11 THR HB 11 THR MG2 3.00 (# 5421:20 Unique 2.28, 2.69 A) &rst ixpk= 5421, nxpk= 20, iat= 186, -1, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr2= 188, 189, 190, &end # # 9 GLU HG+ 11 THR MG2 5.00 (# 5423:20 Unique 2.84, 5.19 A) &rst ixpk= 5423, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 155, 156, igr2= 188, 189, 190, &end # # 9 GLU HG- 11 THR MG2 5.00 (# 5424:20 Unique 2.84, 5.19 A) &rst ixpk= 5424, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 155, 156, igr2= 188, 189, 190, &end # # 9 GLU HB- 11 THR MG2 4.00 (# 5425:20 Unique 2.02, 4.66 A) &rst ixpk= 5425, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 152, 153, igr2= 188, 189, 190, &end # # 9 GLU HB+ 11 THR MG2 4.00 (# 5426:20 Unique 2.02, 4.66 A) &rst ixpk= 5426, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 152, 153, igr2= 188, 189, 190, &end # # 0 AMB 20-2:5428 65 VAL MGY 5.00 (# 5428:20 Single Ambig) &rst ixpk= 5428, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 548, 167, 168, igr2=1063,1064,1065,1067,1068,1069, &end # # 34 ILE QG2 65 VAL MGY 4.00 (# 5429:20 Unique 2.14, 4.66 A) &rst ixpk= 5429, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.48, r4= 6.98, igr1= 550, 551, 552, igr2=1063,1064,1065,1067,1068,1069, &end # # 67 VAL MGX 65 VAL MGY 5.00 (# 5430:20 Unique 2.71, 6.71 A) &rst ixpk= 5430, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.09, r4= 9.59, igr1=1089,1090,1091,1093,1094,1095, igr2=1063,1064,1065,1067,1068,1069, &end # # 67 VAL MGY 65 VAL MGY 6.00 (# 5436:20 Unique 2.71, 6.71 A) &rst ixpk= 5436, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.90, r4=11.40, igr1=1089,1090,1091,1093,1094,1095, igr2=1063,1064,1065,1067,1068,1069, &end # # 51 VAL MGY 47 ALA MB 3.00 (# 5445:20 Unique 2.25, 5.87 A) &rst ixpk= 5445, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1= 824, 825, 826, 828, 829, 830, igr2= 764, 765, 766, &end # # 48 MET HA 51 VAL MGX 5.00 (# 5449:20 Unique 2.61, 4.51 A) &rst ixpk= 5449, nxpk= 20, iat= 772, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 824, 825, 826, 828, 829, 830, &end # # 90 ILE QG2 51 VAL MGX 6.00 (# 5450:20 Unique 1.98, 5.10 A) &rst ixpk= 5450, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.71, r4=10.21, igr1=1435,1436,1437, igr2= 824, 825, 826, 828, 829, 830, &end # # 0 AMB 20-2:5456 0 AMB 20-1:5456 3.00 (# 5456:20 Double Ambig) &rst ixpk= 5456, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1= 762, 165, igr2= 764, 765, 766,1604,1605,1606, &end # # 0 AMB 20-2:5457 47 ALA MB 6.00 (# 5457:20 Single Ambig) &rst ixpk= 5457, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 808, 809, 774, 775, igr2= 764, 765, 766, &end # # 51 VAL HA 51 VAL MGX 4.00 (# 5459:20 Unique 2.00, 3.26 A) &rst ixpk= 5459, nxpk= 20, iat= 820, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2= 824, 825, 826, 828, 829, 830, &end # # 0 AMB 20-2:5460 51 VAL MGX 4.00 (# 5460:20 Single Ambig) &rst ixpk= 5460, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.48, r4= 6.98, igr1= 822, 890, 891, igr2= 824, 825, 826, 828, 829, 830, &end # # 64 VAL MGY 51 VAL MGX 5.00 (# 5461:20 Unique 3.00, 6.85 A) &rst ixpk= 5461, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.09, r4= 9.59, igr1=1047,1048,1049,1051,1052,1053, igr2= 824, 825, 826, 828, 829, 830, &end # # 0 AMB 20-2:5471 0 AMB 20-1:5471 5.00 (# 5471:20 Double Ambig) &rst ixpk= 5471, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1= 604, 605, 198, 199, igr2= 764, 765, 766,1604,1605,1606, &end # # 0 AMB 20-2:5473 0 AMB 20-1:5473 5.00 (# 5473:20 Double Ambig) &rst ixpk= 5473, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1=1575,1576,1773,1774, igr2=1604,1605,1606, 764, 765, 766, &end # # 104 ASP HB+ 101 ALA MB 5.00 (# 5474:20 Unique 3.90, 5.74 A) &rst ixpk= 5474, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1647,1648, igr2=1604,1605,1606, &end # # 0 AMB 20-2:5475 0 AMB 20-1:5475 5.00 (# 5475:20 Double Ambig) &rst ixpk= 5475, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1= 749, 750, 167, 168, igr2= 764, 765, 766,1604,1605,1606, &end # # 0 AMB 20-2:5476 47 ALA MB 5.00 (# 5476:20 Single Ambig) &rst ixpk= 5476, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.81, r4= 9.31, igr1=2083,2084,1773,1774, 805, 806,1770,1771,1770,1771, igr2= 764, 765, 766, &end # # 11 THR MG2 101 ALA MB 5.00 (# 5477:20 Unique 1.99, 3.53 A) &rst ixpk= 5477, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 188, 189, 190, igr2=1604,1605,1606, &end # # 81 ILE HA 39 ILE QG2 4.00 (# 5483:20 Unique 2.45, 3.71 A) &rst ixpk= 5483, nxpk= 20, iat=1297, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2= 641, 642, 643, &end # # 39 ILE HB 39 ILE QG2 4.00 (# 5484:20 Unique 2.24, 2.64 A) &rst ixpk= 5484, nxpk= 20, iat= 639, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2= 641, 642, 643, &end # # 84 THR MG2 39 ILE QG2 3.00 (# 5485:20 Unique 1.96, 3.45 A) &rst ixpk= 5485, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.33, r4= 4.83, igr1=1357,1358,1359, igr2= 641, 642, 643, &end # # 39 ILE QD1 39 ILE QG2 3.00 (# 5486:20 Unique 1.99, 3.82 A) &rst ixpk= 5486, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.33, r4= 4.83, igr1= 648, 649, 650, igr2= 641, 642, 643, &end # # 81 ILE QG2 39 ILE QG2 4.00 (# 5487:20 Unique 3.61, 5.28 A) &rst ixpk= 5487, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.77, r4= 6.27, igr1=1301,1302,1303, igr2= 641, 642, 643, &end # # 81 ILE QD1 39 ILE QG2 5.00 (# 5488:20 Unique 1.98, 5.19 A) &rst ixpk= 5488, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1=1308,1309,1310, igr2= 641, 642, 643, &end # # 81 ILE HG1- 39 ILE QG2 5.00 (# 5489:20 Unique 2.01, 3.70 A) &rst ixpk= 5489, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1305,1306, igr2= 641, 642, 643, &end # # 39 ILE HG1+ 39 ILE QG2 4.00 (# 5490:20 Unique 2.13, 3.48 A) &rst ixpk= 5490, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 645, 646, igr2= 641, 642, 643, &end # # 95 PHE HB+ 67 VAL MGX 6.00 (# 5491:20 Unique 2.02, 4.91 A) &rst ixpk= 5491, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1=1516,1517, igr2=1089,1090,1091,1093,1094,1095, &end # # 102 LEU MDX 67 VAL MGX 6.00 (# 5492:20 Unique 2.02, 5.63 A) &rst ixpk= 5492, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.90, r4=11.40, igr1=1619,1620,1621,1623,1624,1625, igr2=1089,1090,1091,1093,1094,1095, &end # # 101 ALA HA 101 ALA MB 3.00 (# 5493:20 Unique 2.26, 2.66 A) &rst ixpk= 5493, nxpk= 20, iat=1602, -1, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr2=1604,1605,1606, &end # # 84 THR HB 39 ILE QG2 4.00 (# 5494:20 Unique 2.89, 4.17 A) &rst ixpk= 5494, nxpk= 20, iat=1355, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2= 641, 642, 643, &end # # 84 THR HA 39 ILE QG2 5.00 (# 5495:20 Unique 5.29, 6.32 A) &rst ixpk= 5495, nxpk= 20, iat=1353, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 641, 642, 643, &end # # 39 ILE HA 39 ILE QG2 4.00 (# 5496:20 Unique 2.20, 3.13 A) &rst ixpk= 5496, nxpk= 20, iat= 637, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2= 641, 642, 643, &end # # 67 VAL HA 67 VAL MGX 5.00 (# 5499:20 Unique 2.12, 3.16 A) &rst ixpk= 5499, nxpk= 20, iat=1085, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1089,1090,1091,1093,1094,1095, &end # # 0 AMB 20-2:5500 67 VAL MGX 5.00 (# 5500:20 Single Ambig) &rst ixpk= 5500, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.20, r4=10.70, igr1=1063,1064,1065,1067,1068,1069,1063,1064,1065,1067, 1068,1069, igr2=1089,1090,1091,1093,1094,1095, &end # # 34 ILE QG2 67 VAL MGX 3.00 (# 5501:20 Unique 1.97, 4.23 A) &rst ixpk= 5501, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1= 550, 551, 552, igr2=1089,1090,1091,1093,1094,1095, &end # # 0 AMB 20-2:5506 67 VAL MGX 6.00 (# 5506:20 Single Ambig) &rst ixpk= 5506, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.19, r4=10.69, igr1= 554, 555,1614,1615, igr2=1089,1090,1091,1093,1094,1095, &end # # 145 ALA HA 145 ALA MB 3.00 (# 5552:20 Unique 2.27, 2.66 A) &rst ixpk= 5552, nxpk= 20, iat=2306, -1, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr2=2308,2309,2310, &end # # 142 ARG HA 145 ALA MB 4.00 (# 5553:20 Unique 2.75, 3.91 A) &rst ixpk= 5553, nxpk= 20, iat=2247, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2=2308,2309,2310, &end # # 143 VAL HA 145 ALA MB 6.00 (# 5554:20 Unique 5.16, 6.31 A) &rst ixpk= 5554, nxpk= 20, iat=2271, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2=2308,2309,2310, &end # # 142 ARG HD+ 145 ALA MB 5.00 (# 5555:20 Unique 2.37, 4.75 A) &rst ixpk= 5555, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=2255,2256, igr2=2308,2309,2310, &end # # 141 ASN HB+ 145 ALA MB 6.00 (# 5556:20 Unique 4.56, 6.48 A) &rst ixpk= 5556, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=2235,2236, igr2=2308,2309,2310, &end # # 146 GLU HG- 145 ALA MB 6.00 (# 5557:20 Unique 3.11, 5.44 A) &rst ixpk= 5557, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=2321,2322, igr2=2308,2309,2310, &end # # 0 AMB 20-2:5558 145 ALA MB 5.00 (# 5558:20 Single Ambig) &rst ixpk= 5558, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=2318,2319,2249,2250, igr2=2308,2309,2310, &end # # 0 AMB 20-2:5559 145 ALA MB 5.00 (# 5559:20 Single Ambig) &rst ixpk= 5559, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=2249,2250,2347,2348, igr2=2308,2309,2310, &end # # 144 LEU HB+ 145 ALA MB 5.00 (# 5560:20 Unique 4.03, 5.39 A) &rst ixpk= 5560, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=2289,2290, igr2=2308,2309,2310, &end # # 94 ILE HG1+ 94 ILE QG2 5.00 (# 5571:20 Unique 2.38, 3.59 A) &rst ixpk= 5571, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1503,1504, igr2=1499,1500,1501, &end # # 0 AMB 20-2:5572 94 ILE QG2 5.00 (# 5572:20 Single Ambig) &rst ixpk= 5572, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1=1103,1104,1536, igr2=1499,1500,1501, &end # # 66 ALA MB 94 ILE QG2 4.00 (# 5573:20 Unique 1.96, 4.31 A) &rst ixpk= 5573, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.77, r4= 6.27, igr1=1077,1078,1079, igr2=1499,1500,1501, &end # # 0 AMB 20-2:5574 94 ILE QG2 4.00 (# 5574:20 Single Ambig) &rst ixpk= 5574, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.48, r4= 6.98, igr1=1301,1302,1303,1435,1436,1437, igr2=1499,1500,1501, &end # # 0 AMB 20-2:5579 94 ILE QG2 5.00 (# 5579:20 Single Ambig) &rst ixpk= 5579, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 278, 279, 281, igr2=1499,1500,1501, &end # # 69 MET HG+ 111 VAL MGY 5.00 (# 5586:20 Unique 1.99, 4.61 A) &rst ixpk= 5586, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1123,1124, igr2=1756,1757,1758,1760,1761,1762, &end # # 0 AMB 20-2:5588 111 VAL MGY 3.00 (# 5588:20 Single Ambig) &rst ixpk= 5588, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1=1754,1773,1774, igr2=1756,1757,1758,1760,1761,1762, &end # # 102 LEU HA 105 ALA MB 3.00 (# 5591:20 Unique 2.27, 3.66 A) &rst ixpk= 5591, nxpk= 20, iat=1612, -1, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr2=1659,1660,1661, &end # # 105 ALA HA 105 ALA MB 3.00 (# 5592:20 Unique 2.27, 2.66 A) &rst ixpk= 5592, nxpk= 20, iat=1657, -1, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr2=1659,1660,1661, &end # # 111 VAL HA 111 VAL MGY 4.00 (# 5595:20 Unique 2.05, 3.34 A) &rst ixpk= 5595, nxpk= 20, iat=1752, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2=1756,1757,1758,1760,1761,1762, &end # # 38 SER HB- 111 VAL MGY 5.00 (# 5596:20 Unique 1.93, 4.29 A) &rst ixpk= 5596, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 628, 629, igr2=1756,1757,1758,1760,1761,1762, &end # # 38 SER HB+ 111 VAL MGY 5.00 (# 5597:20 Unique 1.93, 4.29 A) &rst ixpk= 5597, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 628, 629, igr2=1756,1757,1758,1760,1761,1762, &end # # 71 ARG HD- 111 VAL MGY 5.00 (# 5598:20 Unique 2.17, 5.30 A) &rst ixpk= 5598, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1157,1158, igr2=1756,1757,1758,1760,1761,1762, &end # # 0 AMB 20-2:5599 111 VAL MGY 3.00 (# 5599:20 Single Ambig) &rst ixpk= 5599, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.29, r4= 5.79, igr1=1120,1121,1127,1128,1129, igr2=1756,1757,1758,1760,1761,1762, &end # # 71 ARG HG- 111 VAL MGY 5.00 (# 5600:20 Unique 3.67, 6.58 A) &rst ixpk= 5600, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1154,1155, igr2=1756,1757,1758,1760,1761,1762, &end # # 0 AMB 20-2:5601 105 ALA MB 6.00 (# 5601:20 Single Ambig) &rst ixpk= 5601, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1=1647,1648,1669,1670, igr2=1659,1660,1661, &end # # 8 PRO HD- 105 ALA MB 6.00 (# 5602:20 Unique 4.36, 5.68 A) &rst ixpk= 5602, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 135, 136, igr2=1659,1660,1661, &end # # 8 PRO HB- 105 ALA MB 4.00 (# 5603:20 Unique 1.94, 3.34 A) &rst ixpk= 5603, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 141, 142, igr2=1659,1660,1661, &end # # 8 PRO HG+ 105 ALA MB 4.00 (# 5604:20 Unique 2.17, 3.64 A) &rst ixpk= 5604, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 138, 139, igr2=1659,1660,1661, &end # # 102 LEU MDX 105 ALA MB 4.00 (# 5605:20 Unique 3.62, 7.10 A) &rst ixpk= 5605, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.48, r4= 6.98, igr1=1619,1620,1621,1623,1624,1625, igr2=1659,1660,1661, &end # # 0 AMB 20-2:5606 85 ALA MB 3.00 (# 5606:20 Single Ambig) &rst ixpk= 5606, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.20, r4= 5.70, igr1= 283, 284, 285, 287, 288, 289,1506,1507,1508, igr2=1369,1370,1371, &end # # 0 AMB 20-2:5607 85 ALA MB 4.00 (# 5607:20 Single Ambig) &rst ixpk= 5607, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.48, r4= 6.98, igr1=1435,1436,1437,1301,1302,1303, igr2=1369,1370,1371, &end # # 0 AMB 20-2:5615 85 ALA MB 3.00 (# 5615:20 Single Ambig) &rst ixpk= 5615, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=1367,1316, igr2=1369,1370,1371, &end # # 90 ILE QD1 85 ALA MB 4.00 (# 5616:20 Unique 1.95, 3.81 A) &rst ixpk= 5616, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.77, r4= 6.27, igr1=1442,1443,1444, igr2=1369,1370,1371, &end # # 140 VAL MGX 133 MET ME 6.00 (# 5617:20 Unique 4.53, 7.49 A) &rst ixpk= 5617, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.71, r4=10.21, igr1=2221,2222,2223,2225,2226,2227, igr2=2090,2091,2092, &end # # 136 LEU MDX 133 MET ME 5.00 (# 5618:20 Unique 2.03, 5.29 A) &rst ixpk= 5618, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=2144,2145,2146,2148,2149,2150, igr2=2090,2091,2092, &end # # 71 ARG HA 69 MET ME 6.00 (# 5623:20 Unique 3.75, 5.24 A) &rst ixpk= 5623, nxpk= 20, iat=1149, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2=1127,1128,1129, &end # # 109 GLU HA 69 MET ME 5.00 (# 5624:20 Unique 1.98, 3.42 A) &rst ixpk= 5624, nxpk= 20, iat=1716, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2=1127,1128,1129, &end # # 70 PRO HD- 69 MET ME 6.00 (# 5625:20 Unique 2.61, 5.44 A) &rst ixpk= 5625, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1134,1135, igr2=1127,1128,1129, &end # # 0 AMB 20-2:5626 69 MET ME 6.00 (# 5626:20 Single Ambig) &rst ixpk= 5626, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1=1587,1588, 628, 629, igr2=1127,1128,1129, &end # # 71 ARG HD- 69 MET ME 5.00 (# 5627:20 Unique 1.99, 5.09 A) &rst ixpk= 5627, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1157,1158, igr2=1127,1128,1129, &end # # 69 MET HG+ 69 MET ME 4.00 (# 5628:20 Unique 1.99, 3.39 A) &rst ixpk= 5628, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1123,1124, igr2=1127,1128,1129, &end # # 69 MET HG- 69 MET ME 3.00 (# 5629:20 Unique 1.99, 3.39 A) &rst ixpk= 5629, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=1123,1124, igr2=1127,1128,1129, &end # # 71 ARG HG- 69 MET ME 4.00 (# 5630:20 Unique 2.47, 4.60 A) &rst ixpk= 5630, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1154,1155, igr2=1127,1128,1129, &end # # 103 THR MG2 69 MET ME 5.00 (# 5632:20 Unique 3.29, 5.68 A) &rst ixpk= 5632, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1=1635,1636,1637, igr2=1127,1128,1129, &end # # 111 VAL MGY 69 MET ME 5.00 (# 5633:20 Unique 2.33, 5.53 A) &rst ixpk= 5633, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1756,1757,1758,1760,1761,1762, igr2=1127,1128,1129, &end # # 111 VAL MGX 69 MET ME 4.00 (# 5634:20 Unique 2.33, 5.53 A) &rst ixpk= 5634, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.48, r4= 6.98, igr1=1756,1757,1758,1760,1761,1762, igr2=1127,1128,1129, &end # # 50 GLN HB- 133 MET ME 4.00 (# 5637:20 Unique 2.31, 4.47 A) &rst ixpk= 5637, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 805, 806, igr2=2090,2091,2092, &end # # 136 LEU MDY 133 MET ME 4.00 (# 5638:20 Unique 2.03, 5.29 A) &rst ixpk= 5638, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.48, r4= 6.98, igr1=2144,2145,2146,2148,2149,2150, igr2=2090,2091,2092, &end # # 0 AMB 20-2:5640 133 MET ME 4.00 (# 5640:20 Single Ambig) &rst ixpk= 5640, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=2081, 865, igr2=2090,2091,2092, &end # # 0 AMB 20-2:5641 133 MET ME 4.00 (# 5641:20 Single Ambig) &rst ixpk= 5641, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.77, r4= 6.27, igr1= 867, 868, 820, igr2=2090,2091,2092, &end # # 114 TYR HB+ 133 MET ME 6.00 (# 5643:20 Unique 4.64, 6.57 A) &rst ixpk= 5643, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1794,1795, igr2=2090,2091,2092, &end # # 137 GLU HB+ 133 MET ME 6.00 (# 5644:20 Unique 2.62, 4.62 A) &rst ixpk= 5644, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=2158,2159, igr2=2090,2091,2092, &end # # 50 GLN HB+ 133 MET ME 4.00 (# 5645:20 Unique 2.31, 4.47 A) &rst ixpk= 5645, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 805, 806, igr2=2090,2091,2092, &end # # 0 AMB 20-2:5647 133 MET ME 4.00 (# 5647:20 Single Ambig) &rst ixpk= 5647, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.77, r4= 6.27, igr1=2142,2139,2140, igr2=2090,2091,2092, &end # # 51 VAL MGY 133 MET ME 5.00 (# 5648:20 Unique 2.17, 5.82 A) &rst ixpk= 5648, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 824, 825, 826, 828, 829, 830, igr2=2090,2091,2092, &end # # 86 ALA HA 86 ALA MB 3.00 (# 5661:20 Unique 2.37, 2.66 A) &rst ixpk= 5661, nxpk= 20, iat=1377, -1, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr2=1379,1380,1381, &end # # 87 GLU HA 86 ALA MB 4.00 (# 5662:20 Unique 4.20, 4.97 A) &rst ixpk= 5662, nxpk= 20, iat=1387, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2=1379,1380,1381, &end # # 0 AMB 20-2:5663 86 ALA MB 5.00 (# 5663:20 Single Ambig) &rst ixpk= 5663, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1392,1393,1340,1341, igr2=1379,1380,1381, &end # # 0 AMB 20-2:5664 86 ALA MB 4.00 (# 5664:20 Single Ambig) &rst ixpk= 5664, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1389,1390,1340,1341, igr2=1379,1380,1381, &end # # 0 AMB 20-2:5665 86 ALA MB 5.00 (# 5665:20 Single Ambig) &rst ixpk= 5665, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1389,1390,1318,1319, igr2=1379,1380,1381, &end # # 50 GLN HA 133 MET ME 6.00 (# 5669:20 Unique 3.68, 5.64 A) &rst ixpk= 5669, nxpk= 20, iat= 803, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2=2090,2091,2092, &end # # 132 GLY HA+ 133 MET ME 6.00 (# 5670:20 Unique 5.63, 7.35 A) &rst ixpk= 5670, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=2074,2075, igr2=2090,2091,2092, &end # # 5 GLN HB+ 1 MET ME 5.00 (# 5681:20 Unique 2.01, 4.30 A) &rst ixpk= 5681, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 90, 91, igr2= 15, 16, 17, &end # # 8 PRO HG- 1 MET ME 3.00 (# 5682:20 Unique 1.98, 3.78 A) &rst ixpk= 5682, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 138, 139, igr2= 15, 16, 17, &end # # 83 GLU HG- 86 ALA MB 6.00 (# 5683:20 Unique 3.14, 5.31 A) &rst ixpk= 5683, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1343,1344, igr2=1379,1380,1381, &end # # 106 PHE HA 1 MET ME 5.00 (# 5695:20 Unique 1.99, 5.09 A) &rst ixpk= 5695, nxpk= 20, iat=1667, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 15, 16, 17, &end # # 0 AMB 20-2:5696 1 MET ME 6.00 (# 5696:20 Single Ambig) &rst ixpk= 5696, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 119,1942, igr2= 15, 16, 17, &end # # 8 PRO HD+ 1 MET ME 4.00 (# 5697:20 Unique 2.59, 4.48 A) &rst ixpk= 5697, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 135, 136, igr2= 15, 16, 17, &end # # 8 PRO HD- 1 MET ME 4.00 (# 5698:20 Unique 2.59, 4.48 A) &rst ixpk= 5698, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 135, 136, igr2= 15, 16, 17, &end # # 1 MET HG+ 1 MET ME 3.00 (# 5699:20 Unique 2.03, 3.51 A) &rst ixpk= 5699, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 11, 12, igr2= 15, 16, 17, &end # # 123 LEU HB- 1 MET ME 5.00 (# 5700:20 Unique 3.36, 6.29 A) &rst ixpk= 5700, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1944,1945, igr2= 15, 16, 17, &end # # 1 MET HB+ 1 MET ME 3.00 (# 5701:20 Unique 2.22, 3.94 A) &rst ixpk= 5701, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 8, 9, igr2= 15, 16, 17, &end # # 123 LEU MDX 1 MET ME 4.00 (# 5702:20 Unique 1.96, 5.80 A) &rst ixpk= 5702, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.48, r4= 6.98, igr1=1949,1950,1951,1953,1954,1955, igr2= 15, 16, 17, &end # # 123 LEU MDY 1 MET ME 4.00 (# 5703:20 Unique 1.96, 5.80 A) &rst ixpk= 5703, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.48, r4= 6.98, igr1=1949,1950,1951,1953,1954,1955, igr2= 15, 16, 17, &end # # 0 AMB 20-2:5704 1 MET ME 6.00 (# 5704:20 Single Ambig) &rst ixpk= 5704, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 88, 23, igr2= 15, 16, 17, &end # # 106 PHE HB- 1 MET ME 5.00 (# 5705:20 Unique 2.42, 4.41 A) &rst ixpk= 5705, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1669,1670, igr2= 15, 16, 17, &end # # 102 LEU HB- 1 MET ME 5.00 (# 5706:20 Unique 2.93, 5.83 A) &rst ixpk= 5706, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1614,1615, igr2= 15, 16, 17, &end # # 34 ILE HB 34 ILE QG2 4.00 (# 5720:20 Unique 2.22, 2.64 A) &rst ixpk= 5720, nxpk= 20, iat= 548, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2= 550, 551, 552, &end # # 34 ILE HG1+ 34 ILE QG2 4.00 (# 5721:20 Unique 2.00, 3.29 A) &rst ixpk= 5721, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 554, 555, igr2= 550, 551, 552, &end # # 34 ILE HG1- 34 ILE QG2 3.00 (# 5722:20 Unique 2.00, 3.29 A) &rst ixpk= 5722, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 554, 555, igr2= 550, 551, 552, &end # # 0 AMB 20-2:5723 0 AMB 20-1:5723 3.00 (# 5723:20 Double Ambig) &rst ixpk= 5723, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.72, r4= 6.22, igr1=1089,1090,1091,1093,1094,1095,1305,1306, igr2= 550, 551, 552,1301,1302,1303, &end # # 0 AMB 20-2:5724 0 AMB 20-1:5724 3.00 (# 5724:20 Double Ambig) &rst ixpk= 5724, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.55, r4= 7.05, igr1= 557, 558, 559,1538,1539,1540,1542,1543,1544,1499, 1500,1501, 172, 173, 174, 176, 177, 178, igr2= 550, 551, 552,1301,1302,1303, &end # # 81 ILE HA 81 ILE QG2 5.00 (# 5726:20 Unique 2.38, 3.25 A) &rst ixpk= 5726, nxpk= 20, iat=1297, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2=1301,1302,1303, &end # # 0 AMB 20-2:5734 0 AMB 20-1:5734 6.00 (# 5734:20 Double Ambig) &rst ixpk= 5734, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1=1075,1355, igr2= 550, 551, 552,1301,1302,1303, &end # # 0 AMB 20-2:5735 0 AMB 20-1:5735 6.00 (# 5735:20 Double Ambig) &rst ixpk= 5735, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.71, r4=10.21, igr1=1075,1355,1059, igr2= 550, 551, 552,1301,1302,1303, &end # # 78 PRO HA 81 ILE QG2 5.00 (# 5736:20 Unique 3.95, 4.90 A) &rst ixpk= 5736, nxpk= 20, iat=1262, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2=1301,1302,1303, &end # # 0 AMB 20-2:5737 0 AMB 20-1:5737 3.00 (# 5737:20 Double Ambig) &rst ixpk= 5737, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.10, r4= 5.60, igr1= 281,1299, 278, 279, igr2=1301,1302,1303,1435,1436,1437, &end # # 0 AMB 20-2:5738 81 ILE QG2 3.00 (# 5738:20 Single Ambig) &rst ixpk= 5738, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.45, r4= 5.95, igr1= 283, 284, 285, 287, 288, 289,1538,1539,1540,1542, 1543,1544, igr2=1301,1302,1303, &end # # 120 THR HB 27 ILE QG2 5.00 (# 5754:20 Unique 4.10, 5.98 A) &rst ixpk= 5754, nxpk= 20, iat=1906, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 440, 441, 442, &end # # 120 THR HA 27 ILE QG2 4.00 (# 5755:20 Unique 1.96, 3.96 A) &rst ixpk= 5755, nxpk= 20, iat=1904, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2= 440, 441, 442, &end # # 0 AMB 20-2:5756 27 ILE QG2 3.00 (# 5756:20 Single Ambig) &rst ixpk= 5756, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.33, r4= 4.83, igr1= 436,1918,1919, igr2= 440, 441, 442, &end # # 32 THR HB 27 ILE QG2 5.00 (# 5757:20 Unique 2.79, 4.32 A) &rst ixpk= 5757, nxpk= 20, iat= 515, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 440, 441, 442, &end # # 0 AMB 20-2:5758 27 ILE QG2 4.00 (# 5758:20 Single Ambig) &rst ixpk= 5758, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1918,1919, 455, 456, igr2= 440, 441, 442, &end # # 0 AMB 20-2:5759 27 ILE QG2 6.00 (# 5759:20 Single Ambig) &rst ixpk= 5759, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1=1930,1931,1927,1928, igr2= 440, 441, 442, &end # # 27 ILE HB 27 ILE QG2 3.00 (# 5760:20 Unique 2.28, 2.64 A) &rst ixpk= 5760, nxpk= 20, iat= 438, -1, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr2= 440, 441, 442, &end # # 27 ILE HG1- 27 ILE QG2 3.00 (# 5761:20 Unique 2.32, 3.54 A) &rst ixpk= 5761, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 444, 445, igr2= 440, 441, 442, &end # # 27 ILE HG1+ 27 ILE QG2 3.00 (# 5762:20 Unique 2.32, 3.54 A) &rst ixpk= 5762, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 444, 445, igr2= 440, 441, 442, &end # # 90 ILE HA 90 ILE QG2 4.00 (# 5763:20 Unique 2.02, 2.94 A) &rst ixpk= 5763, nxpk= 20, iat=1431, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2=1435,1436,1437, &end # # 139 ARG HD+ 135 MET ME 6.00 (# 5766:20 Unique 2.70, 5.55 A) &rst ixpk= 5766, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=2201,2202, igr2=2129,2130,2131, &end # # 0 AMB 20-2:5768 135 MET ME 5.00 (# 5768:20 Single Ambig) &rst ixpk= 5768, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1=2120,2056,2057, igr2=2129,2130,2131, &end # # 139 ARG HD- 135 MET ME 5.00 (# 5769:20 Unique 2.70, 5.55 A) &rst ixpk= 5769, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=2201,2202, igr2=2129,2130,2131, &end # # 135 MET HB+ 135 MET ME 3.00 (# 5770:20 Unique 1.95, 3.55 A) &rst ixpk= 5770, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=2122,2123, igr2=2129,2130,2131, &end # # 136 LEU HB- 135 MET ME 4.00 (# 5773:20 Unique 2.21, 4.36 A) &rst ixpk= 5773, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=2139,2140, igr2=2129,2130,2131, &end # # 138 LYS HD+ 135 MET ME 6.00 (# 5774:20 Unique 4.70, 7.55 A) &rst ixpk= 5774, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=2179,2180, igr2=2129,2130,2131, &end # # 136 LEU HB+ 135 MET ME 6.00 (# 5775:20 Unique 2.21, 4.36 A) &rst ixpk= 5775, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=2139,2140, igr2=2129,2130,2131, &end # # 0 AMB 20-2:5780 135 MET ME 5.00 (# 5780:20 Single Ambig) &rst ixpk= 5780, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1=2193,2056,2057, igr2=2129,2130,2131, &end # # 94 ILE HB 94 ILE QD1 4.00 (# 5785:20 Unique 2.28, 3.53 A) &rst ixpk= 5785, nxpk= 20, iat=1497, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2=1506,1507,1508, &end # # 90 ILE QG2 94 ILE QD1 4.00 (# 5786:20 Unique 1.97, 3.53 A) &rst ixpk= 5786, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.77, r4= 6.27, igr1=1435,1436,1437, igr2=1506,1507,1508, &end # # 94 ILE HG1+ 94 ILE QD1 4.00 (# 5787:20 Unique 2.26, 2.67 A) &rst ixpk= 5787, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1503,1504, igr2=1506,1507,1508, &end # # 85 ALA MB 94 ILE QD1 4.00 (# 5788:20 Unique 2.41, 4.55 A) &rst ixpk= 5788, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.77, r4= 6.27, igr1=1369,1370,1371, igr2=1506,1507,1508, &end # # 66 ALA MB 94 ILE QD1 5.00 (# 5789:20 Unique 1.95, 3.76 A) &rst ixpk= 5789, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1=1077,1078,1079, igr2=1506,1507,1508, &end # # 0 AMB 20-2:5790 94 ILE QD1 5.00 (# 5790:20 Single Ambig) &rst ixpk= 5790, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1=1431,1367,1316, igr2=1506,1507,1508, &end # # 92 GLN HG+ 94 ILE QD1 5.00 (# 5791:20 Unique 2.30, 4.33 A) &rst ixpk= 5791, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1469,1470, igr2=1506,1507,1508, &end # # 90 ILE QD1 94 ILE QD1 6.00 (# 5793:20 Unique 2.06, 4.17 A) &rst ixpk= 5793, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.65, r4= 9.15, igr1=1442,1443,1444, igr2=1506,1507,1508, &end # # 51 VAL HB 94 ILE QD1 6.00 (# 5794:20 Unique 6.34, 7.47 A) &rst ixpk= 5794, nxpk= 20, iat= 822, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2=1506,1507,1508, &end # # 117 PHE HB+ 7 MET ME 5.00 (# 5797:20 Unique 2.02, 3.15 A) &rst ixpk= 5797, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1852,1853, igr2= 128, 129, 130, &end # # 80 LYS HB- 39 ILE QD1 4.00 (# 5801:20 Unique 2.42, 3.69 A) &rst ixpk= 5801, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1277,1278, igr2= 648, 649, 650, &end # # 48 MET HA 48 MET ME 6.00 (# 5811:20 Unique 1.89, 2.54 A) &rst ixpk= 5811, nxpk= 20, iat= 772, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2= 781, 782, 783, &end # # 0 AMB 20-2:5812 48 MET ME 5.00 (# 5812:20 Single Ambig) &rst ixpk= 5812, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 716, 717,1431, igr2= 781, 782, 783, &end # # 37 TRP HB- 48 MET ME 5.00 (# 5813:20 Unique 3.46, 5.02 A) &rst ixpk= 5813, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 604, 605, igr2= 781, 782, 783, &end # # 0 AMB 20-2:5814 48 MET ME 6.00 (# 5814:20 Single Ambig) &rst ixpk= 5814, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 716, 717, 838, 839, igr2= 781, 782, 783, &end # # 48 MET HG- 48 MET ME 4.00 (# 5815:20 Unique 2.07, 3.52 A) &rst ixpk= 5815, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 777, 778, igr2= 781, 782, 783, &end # # 48 MET HB+ 48 MET ME 4.00 (# 5819:20 Unique 2.73, 4.50 A) &rst ixpk= 5819, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 774, 775, igr2= 781, 782, 783, &end # # 90 ILE QD1 48 MET ME 4.00 (# 5820:20 Unique 1.90, 3.64 A) &rst ixpk= 5820, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.77, r4= 6.27, igr1=1442,1443,1444, igr2= 781, 782, 783, &end # # 121 GLY HA- 7 MET ME 5.00 (# 5822:20 Unique 1.92, 3.44 A) &rst ixpk= 5822, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1918,1919, igr2= 128, 129, 130, &end # # 32 THR HB 7 MET ME 5.00 (# 5823:20 Unique 1.98, 3.32 A) &rst ixpk= 5823, nxpk= 20, iat= 515, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 128, 129, 130, &end # # 0 AMB 20-2:5824 7 MET ME 6.00 (# 5824:20 Single Ambig) &rst ixpk= 5824, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 119,1942, igr2= 128, 129, 130, &end # # 121 GLY HA+ 7 MET ME 5.00 (# 5825:20 Unique 1.92, 3.44 A) &rst ixpk= 5825, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1918,1919, igr2= 128, 129, 130, &end # # 117 PHE HB- 7 MET ME 5.00 (# 5826:20 Unique 2.02, 3.15 A) &rst ixpk= 5826, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1852,1853, igr2= 128, 129, 130, &end # # 7 MET HG+ 7 MET ME 5.00 (# 5827:20 Unique 1.99, 3.33 A) &rst ixpk= 5827, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 124, 125, igr2= 128, 129, 130, &end # # 0 AMB 20-2:5828 7 MET ME 5.00 (# 5828:20 Single Ambig) &rst ixpk= 5828, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.85, r4= 8.35, igr1= 419, 420, 422, 363, 364, igr2= 128, 129, 130, &end # # 0 AMB 20-2:5829 7 MET ME 4.00 (# 5829:20 Single Ambig) &rst ixpk= 5829, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.48, r4= 6.98, igr1= 557, 558, 559, 440, 441, 442, igr2= 128, 129, 130, &end # # 26 LEU MDY 7 MET ME 5.00 (# 5830:20 Unique 2.88, 5.88 A) &rst ixpk= 5830, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 424, 425, 426, 428, 429, 430, igr2= 128, 129, 130, &end # # 39 ILE HA 39 ILE QD1 5.00 (# 5833:20 Unique 4.32, 4.99 A) &rst ixpk= 5833, nxpk= 20, iat= 637, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 648, 649, 650, &end # # 81 ILE HA 39 ILE QD1 5.00 (# 5834:20 Unique 3.24, 4.58 A) &rst ixpk= 5834, nxpk= 20, iat=1297, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 648, 649, 650, &end # # 80 LYS HE- 39 ILE QD1 5.00 (# 5835:20 Unique 2.42, 5.13 A) &rst ixpk= 5835, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1286,1287, igr2= 648, 649, 650, &end # # 39 ILE HB 39 ILE QD1 4.00 (# 5836:20 Unique 2.06, 2.95 A) &rst ixpk= 5836, nxpk= 20, iat= 639, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2= 648, 649, 650, &end # # 80 LYS HD- 39 ILE QD1 4.00 (# 5837:20 Unique 2.76, 4.92 A) &rst ixpk= 5837, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1283,1284, igr2= 648, 649, 650, &end # # 80 LYS HG- 39 ILE QD1 4.00 (# 5838:20 Unique 2.41, 5.24 A) &rst ixpk= 5838, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1280,1281, igr2= 648, 649, 650, &end # # 39 ILE QG2 39 ILE QD1 3.00 (# 5840:20 Unique 1.99, 3.82 A) &rst ixpk= 5840, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.33, r4= 4.83, igr1= 641, 642, 643, igr2= 648, 649, 650, &end # # 81 ILE QG2 39 ILE QD1 5.00 (# 5842:20 Unique 5.10, 7.06 A) &rst ixpk= 5842, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1=1301,1302,1303, igr2= 648, 649, 650, &end # # 81 ILE QD1 39 ILE QD1 5.00 (# 5843:20 Unique 2.08, 5.39 A) &rst ixpk= 5843, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1=1308,1309,1310, igr2= 648, 649, 650, &end # # 81 ILE HG1- 39 ILE QD1 6.00 (# 5844:20 Unique 2.03, 4.42 A) &rst ixpk= 5844, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1305,1306, igr2= 648, 649, 650, &end # # 37 TRP HB+ 48 MET ME 5.00 (# 5845:20 Unique 3.46, 5.02 A) &rst ixpk= 5845, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 604, 605, igr2= 781, 782, 783, &end # # 51 VAL MGY 48 MET ME 5.00 (# 5846:20 Unique 1.92, 4.81 A) &rst ixpk= 5846, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 824, 825, 826, 828, 829, 830, igr2= 781, 782, 783, &end # # 78 PRO HA 81 ILE QD1 4.00 (# 5849:20 Unique 1.99, 3.41 A) &rst ixpk= 5849, nxpk= 20, iat=1262, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2=1308,1309,1310, &end # # 81 ILE HA 81 ILE QD1 6.00 (# 5850:20 Unique 2.33, 4.30 A) &rst ixpk= 5850, nxpk= 20, iat=1297, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2=1308,1309,1310, &end # # 0 AMB 20-2:5851 81 ILE QD1 6.00 (# 5851:20 Single Ambig) &rst ixpk= 5851, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.65, r4= 9.15, igr1=1536,1259,1260, igr2=1308,1309,1310, &end # # 80 LYS HB- 81 ILE QD1 6.00 (# 5852:20 Unique 3.07, 5.74 A) &rst ixpk= 5852, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1277,1278, igr2=1308,1309,1310, &end # # 81 ILE HB 81 ILE QD1 4.00 (# 5853:20 Unique 2.04, 2.96 A) &rst ixpk= 5853, nxpk= 20, iat=1299, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2=1308,1309,1310, &end # # 81 ILE HG1+ 81 ILE QD1 4.00 (# 5854:20 Unique 2.26, 2.67 A) &rst ixpk= 5854, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1305,1306, igr2=1308,1309,1310, &end # # 96 VAL MGX 81 ILE QD1 4.00 (# 5855:20 Unique 1.92, 5.14 A) &rst ixpk= 5855, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.48, r4= 6.98, igr1=1538,1539,1540,1542,1543,1544, igr2=1308,1309,1310, &end # # 0 AMB 20-2:5856 81 ILE QD1 4.00 (# 5856:20 Single Ambig) &rst ixpk= 5856, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1538,1539,1540,1542,1543,1544, 648, 649, 650, igr2=1308,1309,1310, &end # # 81 ILE QG2 81 ILE QD1 3.00 (# 5857:20 Unique 1.98, 4.09 A) &rst ixpk= 5857, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.33, r4= 4.83, igr1=1301,1302,1303, igr2=1308,1309,1310, &end # # 81 ILE HG1- 81 ILE QD1 5.00 (# 5858:20 Unique 2.26, 2.67 A) &rst ixpk= 5858, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1305,1306, igr2=1308,1309,1310, &end # # 121 GLY HA- 27 ILE QD1 4.00 (# 5866:20 Unique 1.99, 3.59 A) &rst ixpk= 5866, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1918,1919, igr2= 447, 448, 449, &end # # 121 GLY HA+ 27 ILE QD1 5.00 (# 5867:20 Unique 1.99, 3.59 A) &rst ixpk= 5867, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1918,1919, igr2= 447, 448, 449, &end # # 0 AMB 20-2:5868 27 ILE QD1 3.00 (# 5868:20 Single Ambig) &rst ixpk= 5868, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.33, r4= 4.83, igr1= 366, 367, 438, igr2= 447, 448, 449, &end # # 24 GLU HA 27 ILE QD1 5.00 (# 5871:20 Unique 3.34, 4.53 A) &rst ixpk= 5871, nxpk= 20, iat= 385, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 447, 448, 449, &end # # 27 ILE HG1- 27 ILE QD1 3.00 (# 5873:20 Unique 2.26, 2.67 A) &rst ixpk= 5873, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 444, 445, igr2= 447, 448, 449, &end # # 0 AMB 20-2:5874 27 ILE QD1 5.00 (# 5874:20 Single Ambig) &rst ixpk= 5874, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1908,1909,1910, 517, 518, 519, igr2= 447, 448, 449, &end # # 27 ILE HG1+ 27 ILE QD1 3.00 (# 5875:20 Unique 2.26, 2.67 A) &rst ixpk= 5875, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 444, 445, igr2= 447, 448, 449, &end # # 0 AMB 20-2:5884 34 ILE QD1 5.00 (# 5884:20 Single Ambig) &rst ixpk= 5884, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 170, 15, 16, 17, 121, 122, igr2= 557, 558, 559, &end # # 48 MET ME 90 ILE QD1 4.00 (# 5888:20 Unique 1.90, 3.64 A) &rst ixpk= 5888, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.77, r4= 6.27, igr1= 781, 782, 783, igr2=1442,1443,1444, &end # # 90 ILE HG1+ 90 ILE QD1 5.00 (# 5889:20 Unique 2.34, 2.67 A) &rst ixpk= 5889, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1439,1440, igr2=1442,1443,1444, &end # # 90 ILE QG2 90 ILE QD1 4.00 (# 5890:20 Unique 1.95, 3.84 A) &rst ixpk= 5890, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.77, r4= 6.27, igr1=1435,1436,1437, igr2=1442,1443,1444, &end # # 85 ALA HA 90 ILE QD1 5.00 (# 5891:20 Unique 1.94, 2.89 A) &rst ixpk= 5891, nxpk= 20, iat=1367, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2=1442,1443,1444, &end # # 85 ALA MB 90 ILE QD1 4.00 (# 5892:20 Unique 1.95, 3.81 A) &rst ixpk= 5892, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.77, r4= 6.27, igr1=1369,1370,1371, igr2=1442,1443,1444, &end # # 48 MET HG- 90 ILE QD1 6.00 (# 5893:20 Unique 2.22, 4.57 A) &rst ixpk= 5893, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 777, 778, igr2=1442,1443,1444, &end # # 34 ILE HG1+ 34 ILE QD1 3.00 (# 5899:20 Unique 2.26, 2.67 A) &rst ixpk= 5899, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 554, 555, igr2= 557, 558, 559, &end # # 7 MET ME 34 ILE QD1 4.00 (# 5900:20 Unique 2.01, 3.86 A) &rst ixpk= 5900, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.77, r4= 6.27, igr1= 128, 129, 130, igr2= 557, 558, 559, &end # # 0 AMB 20-2:5901 34 ILE QD1 3.00 (# 5901:20 Single Ambig) &rst ixpk= 5901, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 517, 518, 519, 554, 555, igr2= 557, 558, 559, &end # # 34 ILE HB 34 ILE QD1 4.00 (# 5903:20 Unique 1.99, 2.82 A) &rst ixpk= 5903, nxpk= 20, iat= 548, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2= 557, 558, 559, &end # # 10 LEU MDY 34 ILE QD1 3.00 (# 5904:20 Unique 1.97, 5.31 A) &rst ixpk= 5904, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1= 172, 173, 174, 176, 177, 178, igr2= 557, 558, 559, &end # # 34 ILE QG2 34 ILE QD1 3.00 (# 5905:20 Unique 2.27, 4.35 A) &rst ixpk= 5905, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.33, r4= 4.83, igr1= 550, 551, 552, igr2= 557, 558, 559, &end # # 32 THR HA 32 THR HB 6.00 (# 5907:20 Unique 2.98, 3.03 A) &rst ixpk= 5907, nxpk= 20, iat= 513, 515, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 117 PHE HB+ 32 THR HB 6.00 (# 5908:20 Unique 2.11, 2.87 A) &rst ixpk= 5908, nxpk= 20, iat= -1, 515, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1=1852,1853, &end # # 27 ILE QD1 32 THR HB 6.00 (# 5910:20 Unique 5.12, 6.27 A) &rst ixpk= 5910, nxpk= 20, iat= -1, 515, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 447, 448, 449, &end # # 63 ASN HN 63 ASN HA 4.00 (# 5911:20 Unique 2.81, 2.86 A) &rst ixpk= 5911, nxpk= 20, iat=1027,1029, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 64 VAL HN 63 ASN HA 3.00 (# 5912:20 Unique 2.25, 2.28 A) &rst ixpk= 5912, nxpk= 20, iat=1041,1029, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 63 ASN HB- 63 ASN HA 4.00 (# 5913:20 Unique 2.45, 2.76 A) &rst ixpk= 5913, nxpk= 20, iat= -1,1029, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1031,1032, &end # # 63 ASN HB+ 63 ASN HA 4.00 (# 5914:20 Unique 2.45, 2.76 A) &rst ixpk= 5914, nxpk= 20, iat= -1,1029, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1031,1032, &end # # 64 VAL MGX 63 ASN HA 4.00 (# 5915:20 Unique 3.27, 5.34 A) &rst ixpk= 5915, nxpk= 20, iat= -1,1029, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1047,1048,1049,1051,1052,1053, &end # # 0 AMB 20-2:5916 63 ASN HA 4.00 (# 5916:20 Single Ambig) &rst ixpk= 5916, nxpk= 20, iat= -1,1029, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1017,1018,1019,1021,1022,1023, 424, 425, 426, 428, 429, 430, &end # # 64 VAL MGY 63 ASN HA 5.00 (# 5917:20 Unique 3.27, 5.34 A) &rst ixpk= 5917, nxpk= 20, iat= -1,1029, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1047,1048,1049,1051,1052,1053, &end # # 119 LYS HN 118 ASP HA 4.00 (# 5919:20 Unique 2.49, 2.59 A) &rst ixpk= 5919, nxpk= 20, iat=1880,1870, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 118 ASP HN 118 ASP HA 4.00 (# 5920:20 Unique 2.62, 2.70 A) &rst ixpk= 5920, nxpk= 20, iat=1868,1870, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 20-2:5921 118 ASP HA 4.00 (# 5921:20 Single Ambig) &rst ixpk= 5921, nxpk= 20, iat= -1,1870, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 504, 505,1966,1967, &end # # 31 PRO HB- 118 ASP HA 4.00 (# 5922:20 Unique 2.06, 3.09 A) &rst ixpk= 5922, nxpk= 20, iat= -1,1870, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 504, 505, &end # # 118 ASP HB+ 118 ASP HA 4.00 (# 5923:20 Unique 2.30, 2.80 A) &rst ixpk= 5923, nxpk= 20, iat= -1,1870, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1872,1873, &end # # 0 AMB 20-2:5924 118 ASP HA 4.00 (# 5924:20 Single Ambig) &rst ixpk= 5924, nxpk= 20, iat= -1,1870, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=2275,2276,2277,2279,2280,2281,2275,2276,2277,2279, 2280,2281, &end # # 30 LYS HA 31 PRO HD- 3.00 (# 5925:20 Unique 2.03, 2.44 A) &rst ixpk= 5925, nxpk= 20, iat= 477, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2= 498, 499, &end # # 62 LEU HA 62 LEU HB- 5.00 (# 5926:20 Unique 2.20, 2.48 A) &rst ixpk= 5926, nxpk= 20, iat=1010, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1012,1013, &end # # 62 LEU HA 62 LEU HB+ 5.00 (# 5927:20 Unique 2.20, 2.48 A) &rst ixpk= 5927, nxpk= 20, iat=1010, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1012,1013, &end # # 28 GLY HN 28 GLY HA- 4.00 (# 5928:20 Unique 2.59, 2.79 A) &rst ixpk= 5928, nxpk= 20, iat= 453, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 455, 456, &end # # 123 LEU MDY 3 LEU HA 5.00 (# 5930:20 Unique 1.93, 4.06 A) &rst ixpk= 5930, nxpk= 20, iat= -1, 45, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1949,1950,1951,1953,1954,1955, &end # # 2 LYS HA 3 LEU HG 4.00 (# 5931:20 Unique 2.96, 3.58 A) &rst ixpk= 5931, nxpk= 20, iat= 23, 50, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 123 LEU MDY 3 LEU MDY 4.00 (# 5933:20 Unique 1.96, 6.45 A) &rst ixpk= 5933, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.27, r4= 7.77, igr1=1949,1950,1951,1953,1954,1955, igr2= 52, 53, 54, 56, 57, 58, &end # # 126 PHE HB- 3 LEU MDY 6.00 (# 5934:20 Unique 2.74, 6.48 A) &rst ixpk= 5934, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1=2004,2005, igr2= 52, 53, 54, 56, 57, 58, &end # # 4 ARG HN 4 ARG HB- 5.00 (# 5935:20 Unique 2.92, 3.76 A) &rst ixpk= 5935, nxpk= 20, iat= 62, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 66, 67, &end # # 4 ARG HN 4 ARG HB+ 6.00 (# 5936:20 Unique 2.92, 3.76 A) &rst ixpk= 5936, nxpk= 20, iat= 62, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 66, 67, &end # # 5 GLN HG+ 5 GLN HB+ 3.00 (# 5937:20 Unique 2.26, 2.76 A) &rst ixpk= 5937, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 93, 94, igr2= 90, 91, &end # # 5 GLN HG+ 5 GLN HB- 3.00 (# 5938:20 Unique 2.26, 2.76 A) &rst ixpk= 5938, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 93, 94, igr2= 90, 91, &end # # 1 MET HB+ 5 GLN HG+ 5.00 (# 5939:20 Unique 2.52, 4.88 A) &rst ixpk= 5939, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 8, 9, igr2= 93, 94, &end # # 123 LEU MDX 5 GLN HG+ 5.00 (# 5940:20 Unique 1.89, 5.52 A) &rst ixpk= 5940, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1949,1950,1951,1953,1954,1955, igr2= 93, 94, &end # # 3 LEU MDX 5 GLN HG+ 5.00 (# 5941:20 Unique 4.38, 7.70 A) &rst ixpk= 5941, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 52, 53, 54, 56, 57, 58, igr2= 93, 94, &end # # 6 PRO HA 6 PRO HB+ 3.00 (# 5942:20 Unique 2.30, 2.52 A) &rst ixpk= 5942, nxpk= 20, iat= 113, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2= 110, 111, &end # # 6 PRO HA 6 PRO HB- 3.00 (# 5943:20 Unique 2.30, 2.52 A) &rst ixpk= 5943, nxpk= 20, iat= 113, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2= 110, 111, &end # # 0 AMB 20-2:5944 0 AMB 20-1:5944 4.00 (# 5944:20 Double Ambig) &rst ixpk= 5944, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 104, 105, 885, igr2= 110, 111, 923, 924, &end # # 1 MET HA 1 MET HB- 4.00 (# 5945:20 Unique 2.38, 2.72 A) &rst ixpk= 5945, nxpk= 20, iat= 6, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 8, 9, &end # # 8 PRO HD+ 8 PRO HA 6.00 (# 5946:20 Unique 3.79, 3.88 A) &rst ixpk= 5946, nxpk= 20, iat= -1, 144, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 135, 136, &end # # 11 THR HB 11 THR HA 4.00 (# 5948:20 Unique 2.37, 2.44 A) &rst ixpk= 5948, nxpk= 20, iat= 186, 184, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 11 THR MG2 11 THR HA 5.00 (# 5949:20 Unique 3.57, 3.94 A) &rst ixpk= 5949, nxpk= 20, iat= -1, 184, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 188, 189, 190, &end # # 12 GLY HN 11 THR HA 5.00 (# 5950:20 Unique 2.17, 2.24 A) &rst ixpk= 5950, nxpk= 20, iat= 196, 184, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 17 LEU HA 17 LEU HB+ 4.00 (# 5956:20 Unique 2.24, 2.78 A) &rst ixpk= 5956, nxpk= 20, iat= 276, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 278, 279, &end # # 17 LEU HA 17 LEU HB- 5.00 (# 5957:20 Unique 2.24, 2.78 A) &rst ixpk= 5957, nxpk= 20, iat= 276, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 278, 279, &end # # 18 ASN HN 17 LEU HB- 6.00 (# 5958:20 Unique 3.04, 3.95 A) &rst ixpk= 5958, nxpk= 20, iat= 293, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 278, 279, &end # # 17 LEU HN 17 LEU HB- 6.00 (# 5959:20 Unique 2.38, 3.06 A) &rst ixpk= 5959, nxpk= 20, iat= 274, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 278, 279, &end # # 17 LEU HN 17 LEU HB+ 6.00 (# 5960:20 Unique 2.38, 3.06 A) &rst ixpk= 5960, nxpk= 20, iat= 274, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 278, 279, &end # # 144 LEU MDX 144 LEU HG 3.00 (# 5962:20 Unique 2.23, 2.64 A) &rst ixpk= 5962, nxpk= 20, iat= -1,2292, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=2294,2295,2296,2298,2299,2300, &end # # 18 ASN HN 18 ASN HB+ 5.00 (# 5965:20 Unique 3.21, 3.74 A) &rst ixpk= 5965, nxpk= 20, iat= 293, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 297, 298, &end # # 18 ASN HN 18 ASN HB- 6.00 (# 5966:20 Unique 3.21, 3.74 A) &rst ixpk= 5966, nxpk= 20, iat= 293, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 297, 298, &end # # 19 GLY HN 18 ASN HB+ 6.00 (# 5968:20 Unique 2.73, 3.53 A) &rst ixpk= 5968, nxpk= 20, iat= 307, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 297, 298, &end # # 19 GLY HN 18 ASN HB- 6.00 (# 5969:20 Unique 2.73, 3.53 A) &rst ixpk= 5969, nxpk= 20, iat= 307, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 297, 298, &end # # 94 ILE HN 18 ASN HB+ 5.00 (# 5970:20 Unique 2.02, 3.53 A) &rst ixpk= 5970, nxpk= 20, iat=1493, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 297, 298, &end # # 94 ILE HN 18 ASN HB- 5.00 (# 5971:20 Unique 2.02, 3.53 A) &rst ixpk= 5971, nxpk= 20, iat=1493, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 297, 298, &end # # 0 AMB 20-2:5973 20 GLU HA 6.00 (# 5973:20 Single Ambig) &rst ixpk= 5973, nxpk= 20, iat= -1, 316, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1=1497,1061, &end # # 21 VAL HN 20 GLU HA 3.00 (# 5974:20 Unique 2.22, 2.49 A) &rst ixpk= 5974, nxpk= 20, iat= 329, 316, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 21 VAL HN 21 VAL HA 4.00 (# 5976:20 Unique 2.80, 2.89 A) &rst ixpk= 5976, nxpk= 20, iat= 329, 331, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 20-2:5977 21 VAL HA 6.00 (# 5977:20 Single Ambig) &rst ixpk= 5977, nxpk= 20, iat= -1, 331, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 405, 406, 390, 391, &end # # 25 GLN HB+ 21 VAL HA 6.00 (# 5978:20 Unique 2.73, 3.89 A) &rst ixpk= 5978, nxpk= 20, iat= -1, 331, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 402, 403, &end # # 21 VAL HN 21 VAL MGY 4.00 (# 5979:20 Unique 2.17, 3.96 A) &rst ixpk= 5979, nxpk= 20, iat= 329, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2= 335, 336, 337, 339, 340, 341, &end # # 26 LEU HA 21 VAL MGY 6.00 (# 5980:20 Unique 2.10, 4.63 A) &rst ixpk= 5980, nxpk= 20, iat= 417, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr2= 335, 336, 337, 339, 340, 341, &end # # 21 VAL HN 21 VAL MGX 5.00 (# 5981:20 Unique 2.17, 3.96 A) &rst ixpk= 5981, nxpk= 20, iat= 329, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 335, 336, 337, 339, 340, 341, &end # # 22 THR MG2 22 THR HB 4.00 (# 5984:20 Unique 2.32, 2.69 A) &rst ixpk= 5984, nxpk= 20, iat= -1, 349, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 351, 352, 353, &end # # 25 GLN HN 22 THR HB 5.00 (# 5986:20 Unique 2.75, 3.33 A) &rst ixpk= 5986, nxpk= 20, iat= 398, 349, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 24 GLU HN 22 THR HB 5.00 (# 5987:20 Unique 2.32, 2.57 A) &rst ixpk= 5987, nxpk= 20, iat= 383, 349, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 23 ARG HN 22 THR HB 5.00 (# 5988:20 Unique 2.77, 3.04 A) &rst ixpk= 5988, nxpk= 20, iat= 359, 349, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 25 GLN HE2+ 22 THR MG2 5.00 (# 5990:20 Unique 4.93, 6.41 A) &rst ixpk= 5990, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 410, 411, igr2= 351, 352, 353, &end # # 24 GLU HN 22 THR MG2 4.00 (# 5991:20 Unique 3.62, 4.80 A) &rst ixpk= 5991, nxpk= 20, iat= 383, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr2= 351, 352, 353, &end # # 85 ALA MB 82 LYS HA 3.00 (# 5992:20 Unique 3.01, 4.20 A) &rst ixpk= 5992, nxpk= 20, iat= -1,1316, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1=1369,1370,1371, &end # # 23 ARG HA 23 ARG HB+ 3.00 (# 5993:20 Unique 2.34, 2.51 A) &rst ixpk= 5993, nxpk= 20, iat= 361, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2= 363, 364, &end # # 24 GLU HB- 24 GLU HA 3.00 (# 5994:20 Unique 2.32, 2.47 A) &rst ixpk= 5994, nxpk= 20, iat= -1, 385, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 387, 388, &end # # 24 GLU HA 24 GLU HB- 3.00 (# 5995:20 Unique 2.32, 2.47 A) &rst ixpk= 5995, nxpk= 20, iat= 385, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2= 387, 388, &end # # 27 ILE QD1 24 GLU HB- 5.00 (# 5996:20 Unique 5.34, 6.78 A) &rst ixpk= 5996, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 447, 448, 449, igr2= 387, 388, &end # # 24 GLU HB+ 24 GLU HG- 3.00 (# 5997:20 Unique 2.29, 2.77 A) &rst ixpk= 5997, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 387, 388, igr2= 390, 391, &end # # 24 GLU HB+ 24 GLU HG+ 3.00 (# 5998:20 Unique 2.29, 2.77 A) &rst ixpk= 5998, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 387, 388, igr2= 390, 391, &end # # 0 AMB 20-2:5999 24 GLU HG- 3.00 (# 5999:20 Single Ambig) &rst ixpk= 5999, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 387, 388, 402, 403, igr2= 390, 391, &end # # 0 AMB 20-2:6000 0 AMB 20-1:6000 3.00 (# 6000:20 Double Ambig) &rst ixpk= 6000, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1= 387, 388, 402, 403, igr2= 390, 391, 390, 391, &end # # 21 VAL MGX 24 GLU HG- 6.00 (# 6001:20 Unique 4.53, 7.30 A) &rst ixpk= 6001, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 335, 336, 337, 339, 340, 341, igr2= 390, 391, &end # # 21 VAL MGX 24 GLU HG+ 5.00 (# 6002:20 Unique 4.53, 7.30 A) &rst ixpk= 6002, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 335, 336, 337, 339, 340, 341, igr2= 390, 391, &end # # 25 GLN HN 24 GLU HG- 5.00 (# 6005:20 Unique 1.86, 2.21 A) &rst ixpk= 6005, nxpk= 20, iat= 398, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 390, 391, &end # # 25 GLN HB+ 25 GLN HA 3.00 (# 6006:20 Unique 2.54, 2.83 A) &rst ixpk= 6006, nxpk= 20, iat= -1, 400, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 402, 403, &end # # 9 GLU HA 9 GLU HB+ 4.00 (# 6007:20 Unique 2.34, 2.63 A) &rst ixpk= 6007, nxpk= 20, iat= 150, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 152, 153, &end # # 118 ASP HB- 118 ASP HA 4.00 (# 6008:20 Unique 2.30, 2.80 A) &rst ixpk= 6008, nxpk= 20, iat= -1,1870, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1872,1873, &end # # 0 AMB 20-2:6009 0 AMB 20-1:6009 4.00 (# 6009:20 Double Ambig) &rst ixpk= 6009, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.79, r4= 7.29, igr1=1548, 293, igr2=1538,1539,1540,1542,1543,1544, 283, 284, 285, 287, 288, 289, &end # # 17 LEU HA 17 LEU MDY 3.00 (# 6010:20 Unique 1.98, 3.36 A) &rst ixpk= 6010, nxpk= 20, iat= 276, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr2= 283, 284, 285, 287, 288, 289, &end # # 0 AMB 20-2:6012 0 AMB 20-1:6012 4.00 (# 6012:20 Double Ambig) &rst ixpk= 6012, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 477, 329, igr2= 479, 480, 333, &end # # 27 ILE QG2 27 ILE HB 3.00 (# 6014:20 Unique 2.28, 2.64 A) &rst ixpk= 6014, nxpk= 20, iat= -1, 438, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1= 440, 441, 442, &end # # 27 ILE HG1+ 27 ILE HB 4.00 (# 6015:20 Unique 2.45, 2.76 A) &rst ixpk= 6015, nxpk= 20, iat= -1, 438, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 444, 445, &end # # 29 GLU HN 29 GLU HG+ 5.00 (# 6017:20 Unique 2.66, 4.30 A) &rst ixpk= 6017, nxpk= 20, iat= 460, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 467, 468, &end # # 30 LYS HN 29 GLU HG- 5.00 (# 6018:20 Unique 2.01, 3.98 A) &rst ixpk= 6018, nxpk= 20, iat= 475, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 467, 468, &end # # 31 PRO HD+ 30 LYS HA 3.00 (# 6019:20 Unique 2.03, 2.44 A) &rst ixpk= 6019, nxpk= 20, iat= -1, 477, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 498, 499, &end # # 31 PRO HD- 30 LYS HA 4.00 (# 6020:20 Unique 2.03, 2.44 A) &rst ixpk= 6020, nxpk= 20, iat= -1, 477, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 498, 499, &end # # 30 LYS HB+ 30 LYS HA 3.00 (# 6021:20 Unique 2.36, 2.73 A) &rst ixpk= 6021, nxpk= 20, iat= -1, 477, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 479, 480, &end # # 0 AMB 20-2:6022 30 LYS HA 4.00 (# 6022:20 Single Ambig) &rst ixpk= 6022, nxpk= 20, iat= -1, 477, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 479, 480,1884,1885, &end # # 0 AMB 20-2:6023 30 LYS HA 4.00 (# 6023:20 Single Ambig) &rst ixpk= 6023, nxpk= 20, iat= -1, 477, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 482, 483,1884,1885, 485, 486, &end # # 119 LYS HN 30 LYS HA 5.00 (# 6025:20 Unique 5.01, 5.11 A) &rst ixpk= 6025, nxpk= 20, iat=1880, 477, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 30 LYS HN 30 LYS HB+ 5.00 (# 6026:20 Unique 2.40, 3.13 A) &rst ixpk= 6026, nxpk= 20, iat= 475, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 479, 480, &end # # 59 GLN HE2- 59 GLN HG- 4.00 (# 6027:20 Unique 2.11, 3.38 A) &rst ixpk= 6027, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 974, 975, igr2= 969, 970, &end # # 0 AMB 20-2:6029 35 HIS HA 6.00 (# 6029:20 Single Ambig) &rst ixpk= 6029, nxpk= 20, iat= -1, 565, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=1794,1795, 584, 585, &end # # 33 LEU MDY 35 HIS HA 6.00 (# 6030:20 Unique 3.83, 6.06 A) &rst ixpk= 6030, nxpk= 20, iat= -1, 565, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 534, 535, 536, 538, 539, 540, &end # # 33 LEU MDX 35 HIS HA 6.00 (# 6031:20 Unique 3.83, 6.06 A) &rst ixpk= 6031, nxpk= 20, iat= -1, 565, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 534, 535, 536, 538, 539, 540, &end # # 34 ILE QG2 35 HIS HA 6.00 (# 6032:20 Unique 3.88, 5.02 A) &rst ixpk= 6032, nxpk= 20, iat= -1, 565, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 550, 551, 552, &end # # 0 AMB 20-2:6033 35 HIS HA 5.00 (# 6033:20 Single Ambig) &rst ixpk= 6033, nxpk= 20, iat= -1, 565, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 582, 546, &end # # 113 ALA HN 35 HIS HA 6.00 (# 6034:20 Unique 4.11, 4.28 A) &rst ixpk= 6034, nxpk= 20, iat=1780, 565, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 43 LEU HN 42 HIS HB- 6.00 (# 6035:20 Unique 2.07, 3.06 A) &rst ixpk= 6035, nxpk= 20, iat= 693, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 680, 681, &end # # 43 LEU HN 42 HIS HB+ 6.00 (# 6036:20 Unique 2.07, 3.06 A) &rst ixpk= 6036, nxpk= 20, iat= 693, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 680, 681, &end # # 0 AMB 20-2:6037 43 LEU HB- 4.00 (# 6037:20 Single Ambig) &rst ixpk= 6037, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 695,2074,2075, igr2= 697, 698, &end # # 44 CYS HN 43 LEU HB- 6.00 (# 6038:20 Unique 2.59, 3.56 A) &rst ixpk= 6038, nxpk= 20, iat= 712, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 697, 698, &end # # 44 CYS HN 43 LEU HB+ 6.00 (# 6039:20 Unique 2.59, 3.56 A) &rst ixpk= 6039, nxpk= 20, iat= 712, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 697, 698, &end # # 43 LEU HB+ 44 CYS HA 6.00 (# 6040:20 Unique 4.22, 4.50 A) &rst ixpk= 6040, nxpk= 20, iat= -1, 714, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 697, 698, &end # # 37 TRP HB- 44 CYS HA 6.00 (# 6041:20 Unique 2.86, 3.50 A) &rst ixpk= 6041, nxpk= 20, iat= -1, 714, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 604, 605, &end # # 44 CYS HN 44 CYS HB- 6.00 (# 6043:20 Unique 2.13, 2.69 A) &rst ixpk= 6043, nxpk= 20, iat= 712, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 716, 717, &end # # 44 CYS HN 44 CYS HB+ 5.00 (# 6044:20 Unique 2.13, 2.69 A) &rst ixpk= 6044, nxpk= 20, iat= 712, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 716, 717, &end # # 44 CYS HA 44 CYS HB- 6.00 (# 6045:20 Unique 2.27, 2.65 A) &rst ixpk= 6045, nxpk= 20, iat= 714, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 716, 717, &end # # 41 CYS HB+ 44 CYS HB- 6.00 (# 6046:20 Unique 2.05, 2.76 A) &rst ixpk= 6046, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 669, 670, igr2= 716, 717, &end # # 0 AMB 20-2:6047 0 AMB 20-1:6047 6.00 (# 6047:20 Double Ambig) &rst ixpk= 6047, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.52, r4=10.02, igr1= 604, 605, 669, 670, igr2= 716, 717, 716, 717, &end # # 49 PRO HD+ 49 PRO HA 6.00 (# 6048:20 Unique 3.79, 3.88 A) &rst ixpk= 6048, nxpk= 20, iat= -1, 797, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 788, 789, &end # # 52 ASN HA 52 ASN HB+ 4.00 (# 6049:20 Unique 2.28, 2.56 A) &rst ixpk= 6049, nxpk= 20, iat= 836, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 838, 839, &end # # 66 ALA MB 94 ILE HA 4.00 (# 6050:20 Unique 2.00, 3.63 A) &rst ixpk= 6050, nxpk= 20, iat= -1,1495, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1077,1078,1079, &end # # 55 ARG HE 55 ARG HB- 6.00 (# 6051:20 Unique 1.93, 3.54 A) &rst ixpk= 6051, nxpk= 20, iat= 896, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 887, 888, &end # # 58 TYR HA 58 TYR HB- 5.00 (# 6053:20 Unique 2.33, 2.71 A) &rst ixpk= 6053, nxpk= 20, iat= 943, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 945, 946, &end # # 58 TYR HA 58 TYR HB+ 5.00 (# 6054:20 Unique 2.33, 2.71 A) &rst ixpk= 6054, nxpk= 20, iat= 943, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 945, 946, &end # # 58 TYR HN 58 TYR HB- 4.00 (# 6055:20 Unique 2.19, 3.24 A) &rst ixpk= 6055, nxpk= 20, iat= 941, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 945, 946, &end # # 0 AMB 20-2:6056 59 GLN HA 3.00 (# 6056:20 Single Ambig) &rst ixpk= 6056, nxpk= 20, iat= -1, 964, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 966, 967, 969, 970, &end # # 59 GLN HG- 59 GLN HB+ 3.00 (# 6057:20 Unique 2.26, 2.68 A) &rst ixpk= 6057, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 969, 970, igr2= 966, 967, &end # # 60 ASP HN 60 ASP HA 3.00 (# 6059:20 Unique 2.75, 2.89 A) &rst ixpk= 6059, nxpk= 20, iat= 979, 981, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 61 GLN HN 60 ASP HA 4.00 (# 6060:20 Unique 3.07, 3.25 A) &rst ixpk= 6060, nxpk= 20, iat= 991, 981, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 62 LEU HN 60 ASP HA 5.00 (# 6061:20 Unique 4.18, 4.41 A) &rst ixpk= 6061, nxpk= 20, iat=1008, 981, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:6063 60 ASP HA 3.00 (# 6063:20 Single Ambig) &rst ixpk= 6063, nxpk= 20, iat= -1, 981, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 983, 984, 983, 984, &end # # 61 GLN HN 62 LEU HB- 6.00 (# 6064:20 Unique 4.50, 5.18 A) &rst ixpk= 6064, nxpk= 20, iat= 991, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=1012,1013, &end # # 61 GLN HN 62 LEU HB+ 6.00 (# 6065:20 Unique 4.50, 5.18 A) &rst ixpk= 6065, nxpk= 20, iat= 991, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=1012,1013, &end # # 63 ASN HN 62 LEU HB- 6.00 (# 6066:20 Unique 2.77, 3.65 A) &rst ixpk= 6066, nxpk= 20, iat=1027, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=1012,1013, &end # # 63 ASN HN 62 LEU HB+ 6.00 (# 6067:20 Unique 2.77, 3.65 A) &rst ixpk= 6067, nxpk= 20, iat=1027, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=1012,1013, &end # # 92 GLN HN 64 VAL MGY 5.00 (# 6068:20 Unique 5.47, 6.83 A) &rst ixpk= 6068, nxpk= 20, iat=1462, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1047,1048,1049,1051,1052,1053, &end # # 92 GLN HG+ 65 VAL HA 4.00 (# 6069:20 Unique 2.01, 4.12 A) &rst ixpk= 6069, nxpk= 20, iat= -1,1059, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1469,1470, &end # # 120 THR HB 120 THR MG2 3.00 (# 6070:20 Unique 2.28, 2.69 A) &rst ixpk= 6070, nxpk= 20, iat=1906, -1, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr2=1908,1909,1910, &end # # 67 VAL MGY 67 VAL HA 5.00 (# 6071:20 Unique 2.12, 3.16 A) &rst ixpk= 6071, nxpk= 20, iat= -1,1085, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1089,1090,1091,1093,1094,1095, &end # # 67 VAL MGX 67 VAL HA 5.00 (# 6072:20 Unique 2.12, 3.16 A) &rst ixpk= 6072, nxpk= 20, iat= -1,1085, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1089,1090,1091,1093,1094,1095, &end # # 68 HIS HN 67 VAL HA 4.00 (# 6073:20 Unique 2.18, 2.20 A) &rst ixpk= 6073, nxpk= 20, iat=1099,1085, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 95 PHE HN 67 VAL HA 4.00 (# 6074:20 Unique 2.14, 2.85 A) &rst ixpk= 6074, nxpk= 20, iat=1512,1085, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 106 PHE HB- 106 PHE HA 4.00 (# 6076:20 Unique 2.44, 2.82 A) &rst ixpk= 6076, nxpk= 20, iat= -1,1667, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1669,1670, &end # # 88 HIS HB+ 88 HIS HA 3.00 (# 6077:20 Unique 2.30, 2.76 A) &rst ixpk= 6077, nxpk= 20, iat= -1,1402, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1404,1405, &end # # 90 ILE QD1 90 ILE QG2 4.00 (# 6078:20 Unique 1.95, 3.84 A) &rst ixpk= 6078, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.77, r4= 6.27, igr1=1442,1443,1444, igr2=1435,1436,1437, &end # # 92 GLN HN 92 GLN HA 5.00 (# 6079:20 Unique 2.68, 2.75 A) &rst ixpk= 6079, nxpk= 20, iat=1462,1464, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:6080 92 GLN HA 3.00 (# 6080:20 Single Ambig) &rst ixpk= 6080, nxpk= 20, iat= -1,1464, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=1480,1481,1480,1481, &end # # 92 GLN HB+ 92 GLN HA 3.00 (# 6081:20 Unique 2.30, 2.48 A) &rst ixpk= 6081, nxpk= 20, iat= -1,1464, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1466,1467, &end # # 92 GLN HB- 92 GLN HA 4.00 (# 6082:20 Unique 2.30, 2.48 A) &rst ixpk= 6082, nxpk= 20, iat= -1,1464, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1466,1467, &end # # 92 GLN HN 92 GLN HB+ 6.00 (# 6083:20 Unique 2.14, 2.93 A) &rst ixpk= 6083, nxpk= 20, iat=1462, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=1466,1467, &end # # 67 VAL MGY 95 PHE HB- 6.00 (# 6084:20 Unique 2.02, 4.91 A) &rst ixpk= 6084, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1=1089,1090,1091,1093,1094,1095, igr2=1516,1517, &end # # 95 PHE HN 95 PHE HB- 5.00 (# 6085:20 Unique 2.11, 2.67 A) &rst ixpk= 6085, nxpk= 20, iat=1512, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1516,1517, &end # # 100 HIS HN 100 HIS HA 3.00 (# 6086:20 Unique 2.19, 2.28 A) &rst ixpk= 6086, nxpk= 20, iat=1583,1585, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 102 LEU HG 102 LEU HA 4.00 (# 6087:20 Unique 2.20, 3.14 A) &rst ixpk= 6087, nxpk= 20, iat=1617,1612, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 113 ALA HN 111 VAL MGY 4.00 (# 6088:20 Unique 3.75, 5.50 A) &rst ixpk= 6088, nxpk= 20, iat=1780, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2=1756,1757,1758,1760,1761,1762, &end # # 126 PHE HA 115 TYR HA 4.00 (# 6089:20 Unique 1.96, 2.12 A) &rst ixpk= 6089, nxpk= 20, iat=2002,1813, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 115 TYR HN 115 TYR HA 5.00 (# 6090:20 Unique 2.93, 2.94 A) &rst ixpk= 6090, nxpk= 20, iat=1811,1813, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 116 VAL HN 115 TYR HA 4.00 (# 6091:20 Unique 2.19, 2.27 A) &rst ixpk= 6091, nxpk= 20, iat=1832,1813, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 115 TYR HB- 115 TYR HA 5.00 (# 6092:20 Unique 2.63, 2.86 A) &rst ixpk= 6092, nxpk= 20, iat= -1,1813, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1815,1816, &end # # 115 TYR HB+ 115 TYR HA 4.00 (# 6093:20 Unique 2.63, 2.86 A) &rst ixpk= 6093, nxpk= 20, iat= -1,1813, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1815,1816, &end # # 126 PHE HB- 115 TYR HA 5.00 (# 6094:20 Unique 2.24, 3.38 A) &rst ixpk= 6094, nxpk= 20, iat= -1,1813, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=2004,2005, &end # # 0 AMB 20-2:6095 115 TYR HA 5.00 (# 6095:20 Single Ambig) &rst ixpk= 6095, nxpk= 20, iat= -1,1813, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1838,1839,1840,1842,1843,1844,1838,1839,1840,1842, 1843,1844, &end # # 0 AMB 20-2:6096 115 TYR HA 4.00 (# 6096:20 Single Ambig) &rst ixpk= 6096, nxpk= 20, iat= -1,1813, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1949,1950,1951,1953,1954,1955,2144,2145,2146,2148, 2149,2150, &end # # 0 AMB 20-2:6097 116 VAL HA 3.00 (# 6097:20 Single Ambig) &rst ixpk= 6097, nxpk= 20, iat= -1,1834, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1=1838,1839,1840,1842,1843,1844,1838,1839,1840,1842, 1843,1844, &end # # 33 LEU MDY 116 VAL HA 4.00 (# 6098:20 Unique 2.07, 4.62 A) &rst ixpk= 6098, nxpk= 20, iat= -1,1834, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 534, 535, 536, 538, 539, 540, &end # # 116 VAL HB 116 VAL HA 5.00 (# 6099:20 Unique 2.77, 2.96 A) &rst ixpk= 6099, nxpk= 20, iat=1836,1834, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 33 LEU HA 116 VAL HA 4.00 (# 6100:20 Unique 2.45, 2.62 A) &rst ixpk= 6100, nxpk= 20, iat= 527,1834, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 116 VAL HN 116 VAL HA 5.00 (# 6101:20 Unique 2.91, 2.93 A) &rst ixpk= 6101, nxpk= 20, iat=1832,1834, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 117 PHE HN 116 VAL HA 4.00 (# 6102:20 Unique 2.18, 2.25 A) &rst ixpk= 6102, nxpk= 20, iat=1848,1834, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 123 LEU HN 122 GLN HA 3.00 (# 6104:20 Unique 2.20, 2.22 A) &rst ixpk= 6104, nxpk= 20, iat=1940,1925, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 20-2:6105 122 GLN HA 4.00 (# 6105:20 Single Ambig) &rst ixpk= 6105, nxpk= 20, iat= -1,1925, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 117,1868,1916, &end # # 122 GLN HN 122 GLN HA 5.00 (# 6106:20 Unique 2.82, 2.89 A) &rst ixpk= 6106, nxpk= 20, iat=1923,1925, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:6107 122 GLN HA 5.00 (# 6107:20 Single Ambig) &rst ixpk= 6107, nxpk= 20, iat= -1,1925, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 64,1942, &end # # 0 AMB 20-2:6108 122 GLN HA 3.00 (# 6108:20 Single Ambig) &rst ixpk= 6108, nxpk= 20, iat= -1,1925, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=1930,1931,1927,1928, &end # # 122 GLN HG- 122 GLN HA 4.00 (# 6109:20 Unique 2.08, 3.08 A) &rst ixpk= 6109, nxpk= 20, iat= -1,1925, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1930,1931, &end # # 0 AMB 20-2:6110 122 GLN HA 4.00 (# 6110:20 Single Ambig) &rst ixpk= 6110, nxpk= 20, iat= -1,1925, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 110, 111,1927,1928, &end # # 0 AMB 20-2:6111 122 GLN HA 5.00 (# 6111:20 Single Ambig) &rst ixpk= 6111, nxpk= 20, iat= -1,1925, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1= 128, 129, 130,1944,1945, &end # # 129 GLY HN 128 ALA HA 4.00 (# 6112:20 Unique 2.19, 2.24 A) &rst ixpk= 6112, nxpk= 20, iat=2047,2039, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 128 ALA MB 128 ALA HA 3.00 (# 6113:20 Unique 2.25, 2.66 A) &rst ixpk= 6113, nxpk= 20, iat= -1,2039, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1=2041,2042,2043, &end # # 128 ALA HA 128 ALA MB 3.00 (# 6114:20 Unique 2.25, 2.66 A) &rst ixpk= 6114, nxpk= 20, iat=2039, -1, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr2=2041,2042,2043, &end # # 36 PHE HB+ 36 PHE HA 5.00 (# 6115:20 Unique 2.47, 2.83 A) &rst ixpk= 6115, nxpk= 20, iat= -1, 582, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 584, 585, &end # # 113 ALA MB 36 PHE HA 6.00 (# 6116:20 Unique 4.67, 6.24 A) &rst ixpk= 6116, nxpk= 20, iat= -1, 582, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1=1784,1785,1786, &end # # 66 ALA MB 36 PHE HA 6.00 (# 6117:20 Unique 4.32, 5.62 A) &rst ixpk= 6117, nxpk= 20, iat= -1, 582, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1=1077,1078,1079, &end # # 103 THR HN 103 THR HB 6.00 (# 6118:20 Unique 2.09, 2.77 A) &rst ixpk= 6118, nxpk= 20, iat=1629,1633, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 20-2:6119 0 AMB 20-1:6119 3.00 (# 6119:20 Double Ambig) &rst ixpk= 6119, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1=1259,1260,1944,1945, igr2=1253,1254, 104, 105, &end # # 0 AMB 20-2:6120 0 AMB 20-1:6120 3.00 (# 6120:20 Double Ambig) &rst ixpk= 6120, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.45, r4= 5.95, igr1=1256,1257, 107, 108, 107, 108, igr2=1253,1254, 104, 105, 104, 105, &end # # 8 PRO HA 8 PRO HB- 3.00 (# 6121:20 Unique 2.30, 2.52 A) &rst ixpk= 6121, nxpk= 20, iat= 144, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2= 141, 142, &end # # 14 LYS HB- 98 SER HB+ 6.00 (# 6124:20 Unique 2.55, 4.61 A) &rst ixpk= 6124, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 222, 223, igr2=1564,1565, &end # # 138 LYS HD+ 138 LYS HA 4.00 (# 6125:20 Unique 2.04, 3.30 A) &rst ixpk= 6125, nxpk= 20, iat= -1,2171, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=2179,2180, &end # # 71 ARG HN 71 ARG HD- 6.00 (# 6126:20 Unique 3.11, 4.87 A) &rst ixpk= 6126, nxpk= 20, iat=1147, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=1157,1158, &end # # 111 VAL MGX 37 TRP HA 5.00 (# 6128:20 Unique 1.97, 3.91 A) &rst ixpk= 6128, nxpk= 20, iat= -1, 602, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1756,1757,1758,1760,1761,1762, &end # # 4 ARG HN 0 AMB 20-1:6131 5.00 (# 6131:20 Single Ambig) &rst ixpk= 6131, nxpk= 20, iat= 62, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr2= 72, 73, 72, 73, &end # # 9 GLU HN 8 PRO HA 4.00 (# 6132:20 Unique 3.49, 3.53 A) &rst ixpk= 6132, nxpk= 20, iat= 148, 144, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 24 GLU HN 23 ARG HA 5.00 (# 6136:20 Unique 3.52, 3.59 A) &rst ixpk= 6136, nxpk= 20, iat= 383, 361, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 27 ILE QG2 28 GLY HA- 5.00 (# 6137:20 Unique 3.11, 6.06 A) &rst ixpk= 6137, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 440, 441, 442, igr2= 455, 456, &end # # 30 LYS HA 30 LYS HG+ 5.00 (# 6138:20 Unique 2.44, 2.87 A) &rst ixpk= 6138, nxpk= 20, iat= 477, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 482, 483, &end # # 34 ILE HB 34 ILE HA 6.00 (# 6140:20 Unique 3.00, 3.02 A) &rst ixpk= 6140, nxpk= 20, iat= 548, 546, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 33 LEU MDY 35 HIS HB- 6.00 (# 6141:20 Unique 1.96, 5.32 A) &rst ixpk= 6141, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 534, 535, 536, 538, 539, 540, igr2= 567, 568, &end # # 33 LEU MDX 35 HIS HB+ 6.00 (# 6142:20 Unique 1.96, 5.32 A) &rst ixpk= 6142, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 534, 535, 536, 538, 539, 540, igr2= 567, 568, &end # # 39 ILE HG1+ 39 ILE HB 4.00 (# 6144:20 Unique 2.51, 2.80 A) &rst ixpk= 6144, nxpk= 20, iat= -1, 639, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 645, 646, &end # # 43 LEU HA 43 LEU MDY 4.00 (# 6145:20 Unique 1.99, 3.83 A) &rst ixpk= 6145, nxpk= 20, iat= 695, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2= 702, 703, 704, 706, 707, 708, &end # # 63 ASN HD2+ 63 ASN HB- 6.00 (# 6147:20 Unique 2.11, 3.27 A) &rst ixpk= 6147, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=1036,1037, igr2=1031,1032, &end # # 32 THR HG1 63 ASN HB- 6.00 (# 6148:20 Unique 2.86, 4.12 A) &rst ixpk= 6148, nxpk= 20, iat= 521, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=1031,1032, &end # # 67 VAL HB 67 VAL HA 6.00 (# 6149:20 Unique 2.54, 2.97 A) &rst ixpk= 6149, nxpk= 20, iat=1087,1085, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 95 PHE HB- 67 VAL MGX 6.00 (# 6150:20 Unique 2.02, 4.91 A) &rst ixpk= 6150, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1=1516,1517, igr2=1089,1090,1091,1093,1094,1095, &end # # 66 ALA HA 67 VAL MGX 6.00 (# 6151:20 Unique 3.22, 5.27 A) &rst ixpk= 6151, nxpk= 20, iat=1075, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr2=1089,1090,1091,1093,1094,1095, &end # # 68 HIS HN 68 HIS HA 6.00 (# 6152:20 Unique 2.82, 2.86 A) &rst ixpk= 6152, nxpk= 20, iat=1099,1101, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 71 ARG HN 71 ARG HB- 6.00 (# 6153:20 Unique 2.05, 2.60 A) &rst ixpk= 6153, nxpk= 20, iat=1147, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=1151,1152, &end # # 72 SER HB- 72 SER HA 3.00 (# 6154:20 Unique 2.46, 2.86 A) &rst ixpk= 6154, nxpk= 20, iat= -1,1173, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1175,1176, &end # # 72 SER HB+ 72 SER HA 4.00 (# 6155:20 Unique 2.46, 2.86 A) &rst ixpk= 6155, nxpk= 20, iat= -1,1173, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1175,1176, &end # # 72 SER HN 72 SER HA 5.00 (# 6156:20 Unique 2.88, 2.89 A) &rst ixpk= 6156, nxpk= 20, iat=1171,1173, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 72 SER HN 72 SER HB+ 6.00 (# 6157:20 Unique 2.30, 3.08 A) &rst ixpk= 6157, nxpk= 20, iat=1171, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=1175,1176, &end # # 78 PRO HD- 78 PRO HG- 4.00 (# 6158:20 Unique 2.30, 2.59 A) &rst ixpk= 6158, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1253,1254, igr2=1256,1257, &end # # 37 TRP HZ3 81 ILE HA 6.00 (# 6159:20 Unique 4.84, 5.40 A) &rst ixpk= 6159, nxpk= 20, iat= 617,1297, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 20-2:6160 81 ILE HA 6.00 (# 6160:20 Single Ambig) &rst ixpk= 6160, nxpk= 20, iat= -1,1297, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 639,1318,1319, &end # # 82 LYS HN 81 ILE QD1 6.00 (# 6161:20 Unique 4.56, 5.33 A) &rst ixpk= 6161, nxpk= 20, iat=1314, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2=1308,1309,1310, &end # # 78 PRO HB+ 81 ILE QD1 6.00 (# 6162:20 Unique 3.59, 5.44 A) &rst ixpk= 6162, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1259,1260, igr2=1308,1309,1310, &end # # 7 MET HN 6 PRO HD- 6.00 (# 6163:20 Unique 4.23, 5.33 A) &rst ixpk= 6163, nxpk= 20, iat= 117, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 104, 105, &end # # 0 AMB 20-2:6164 0 AMB 20-1:6164 3.00 (# 6164:20 Double Ambig) &rst ixpk= 6164, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1=1647,1648, 736, 737, igr2=1645, 656, &end # # 58 TYR HN 56 ASP HB+ 6.00 (# 6166:20 Unique 5.02, 5.99 A) &rst ixpk= 6166, nxpk= 20, iat= 941, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 911, 912, &end # # 56 ASP HN 53 GLU HA 5.00 (# 6167:20 Unique 3.62, 3.74 A) &rst ixpk= 6167, nxpk= 20, iat= 907, 850, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:6168 52 ASN HA 5.00 (# 6168:20 Single Ambig) &rst ixpk= 6168, nxpk= 20, iat= -1, 836, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 883,1429, &end # # 10 LEU HN 10 LEU HB- 6.00 (# 6172:20 Unique 2.16, 3.13 A) &rst ixpk= 6172, nxpk= 20, iat= 163, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 167, 168, &end # # 16 TRP HN 16 TRP HB- 6.00 (# 6173:20 Unique 2.66, 3.51 A) &rst ixpk= 6173, nxpk= 20, iat= 250, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 254, 255, &end # # 16 TRP HE3 16 TRP HB- 6.00 (# 6174:20 Unique 2.42, 3.40 A) &rst ixpk= 6174, nxpk= 20, iat= 269, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 254, 255, &end # # 16 TRP HD1 16 TRP HB- 6.00 (# 6175:20 Unique 2.60, 3.21 A) &rst ixpk= 6175, nxpk= 20, iat= 258, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 254, 255, &end # # 16 TRP HD1 16 TRP HB+ 6.00 (# 6176:20 Unique 2.60, 3.21 A) &rst ixpk= 6176, nxpk= 20, iat= 258, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 254, 255, &end # # 20 GLU HG- 16 TRP HB- 6.00 (# 6177:20 Unique 1.85, 3.45 A) &rst ixpk= 6177, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 321, 322, igr2= 254, 255, &end # # 20 GLU HG+ 16 TRP HB- 6.00 (# 6178:20 Unique 1.85, 3.45 A) &rst ixpk= 6178, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 321, 322, igr2= 254, 255, &end # # 17 LEU HN 16 TRP HB+ 6.00 (# 6180:20 Unique 2.83, 3.62 A) &rst ixpk= 6180, nxpk= 20, iat= 274, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 254, 255, &end # # 36 PHE HN 36 PHE HA 4.00 (# 6181:20 Unique 2.89, 2.92 A) &rst ixpk= 6181, nxpk= 20, iat= 580, 582, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 40 SER HN 39 ILE HB 6.00 (# 6182:20 Unique 4.31, 4.41 A) &rst ixpk= 6182, nxpk= 20, iat= 654, 639, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 20-2:6184 1 MET ME 6.00 (# 6184:20 Single Ambig) &rst ixpk= 6184, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1665, 117, igr2= 15, 16, 17, &end # # 117 PHE HN 0 AMB 20-1:6185 5.00 (# 6185:20 Single Ambig) &rst ixpk= 6185, nxpk= 20, iat=1848, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr2=1838,1839,1840,1842,1843,1844,1838,1839,1840,1842, 1843,1844, &end # # 114 TYR HN 126 PHE HA 6.00 (# 6188:20 Unique 4.54, 4.77 A) &rst ixpk= 6188, nxpk= 20, iat=1790,2002, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 20-2:6190 143 VAL HA 6.00 (# 6190:20 Single Ambig) &rst ixpk= 6190, nxpk= 20, iat= -1,2271, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=2252,2253,2252,2253, &end # # 18 ASN HN 17 LEU HB+ 6.00 (# 6193:20 Unique 3.04, 3.95 A) &rst ixpk= 6193, nxpk= 20, iat= 293, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 278, 279, &end # # 33 LEU HN 63 ASN HB- 6.00 (# 6194:20 Unique 3.48, 4.20 A) &rst ixpk= 6194, nxpk= 20, iat= 525, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=1031,1032, &end # # 33 LEU HN 63 ASN HB+ 6.00 (# 6195:20 Unique 3.48, 4.20 A) &rst ixpk= 6195, nxpk= 20, iat= 525, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=1031,1032, &end # # 46 GLU HN 46 GLU HG- 4.00 (# 6196:20 Unique 1.93, 2.52 A) &rst ixpk= 6196, nxpk= 20, iat= 745, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2= 752, 753, &end # # 21 VAL HN 20 GLU HB- 5.00 (# 6197:20 Unique 2.25, 3.64 A) &rst ixpk= 6197, nxpk= 20, iat= 329, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 318, 319, &end # # 21 VAL HN 20 GLU HB+ 6.00 (# 6198:20 Unique 2.25, 3.64 A) &rst ixpk= 6198, nxpk= 20, iat= 329, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 318, 319, &end # # 0 AMB 20-2:6207 10 LEU MDY 5.00 (# 6207:20 Single Ambig) &rst ixpk= 6207, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1=1617, 128, 129, 130, igr2= 172, 173, 174, 176, 177, 178, &end # # 5 GLN HN 123 LEU HB- 6.00 (# 6210:20 Unique 1.75, 2.20 A) &rst ixpk= 6210, nxpk= 20, iat= 86, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=1944,1945, &end # # 5 GLN HN 123 LEU HB+ 6.00 (# 6211:20 Unique 1.75, 2.20 A) &rst ixpk= 6211, nxpk= 20, iat= 86, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=1944,1945, &end # # 117 PHE HN 7 MET ME 6.00 (# 6212:20 Unique 4.77, 5.66 A) &rst ixpk= 6212, nxpk= 20, iat=1848, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2= 128, 129, 130, &end # # 46 GLU HN 46 GLU HG+ 5.00 (# 6214:20 Unique 1.93, 2.52 A) &rst ixpk= 6214, nxpk= 20, iat= 745, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 752, 753, &end # # 31 PRO HB- 143 VAL MGX 6.00 (# 6215:20 Unique 2.05, 4.13 A) &rst ixpk= 6215, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 504, 505, igr2=2275,2276,2277,2279,2280,2281, &end # # 115 TYR HD 128 ALA MB 6.00 (# 6216:20 Unique 4.75, 7.79 A) &rst ixpk= 6216, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1819,1828, igr2=2041,2042,2043, &end # # 51 VAL MGX 133 MET ME 5.00 (# 6217:20 Unique 2.17, 5.82 A) &rst ixpk= 6217, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 824, 825, 826, 828, 829, 830, igr2=2090,2091,2092, &end # # 111 VAL HN 111 VAL HA 5.00 (# 6218:20 Unique 2.21, 2.31 A) &rst ixpk= 6218, nxpk= 20, iat=1750,1752, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 3 LEU HA 123 LEU HB+ 5.00 (# 6219:20 Unique 1.94, 3.26 A) &rst ixpk= 6219, nxpk= 20, iat= 45, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1944,1945, &end # # 111 VAL MGX 0 AMB 20-1:6220 4.00 (# 6220:20 Single Ambig) &rst ixpk= 6220, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.48, r4= 6.98, igr1=1756,1757,1758,1760,1761,1762, igr2=1754,1773,1774, &end # # 0 AMB 20-2:6221 0 AMB 20-1:6221 4.00 (# 6221:20 Double Ambig) &rst ixpk= 6221, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.35, r4= 6.85, igr1= 72, 73, 72, 73, igr2= 69, 70, 69, 70, &end # # 124 ARG HN 124 ARG HB+ 6.00 (# 6222:20 Unique 2.16, 2.99 A) &rst ixpk= 6222, nxpk= 20, iat=1959, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=1963,1964, &end # # 124 ARG HN 124 ARG HB- 6.00 (# 6223:20 Unique 2.16, 2.99 A) &rst ixpk= 6223, nxpk= 20, iat=1959, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=1963,1964, &end # # 139 ARG HN 139 ARG HG+ 6.00 (# 6224:20 Unique 2.68, 4.02 A) &rst ixpk= 6224, nxpk= 20, iat=2191, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=2198,2199, &end # # 142 ARG HA 0 AMB 20-1:6225 4.00 (# 6225:20 Single Ambig) &rst ixpk= 6225, nxpk= 20, iat=2247, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr2=2252,2253,2252,2253, &end # # 0 AMB 20-2:6226 0 AMB 20-1:6226 4.00 (# 6226:20 Double Ambig) &rst ixpk= 6226, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.35, r4= 6.85, igr1=2255,2256,2255,2256, igr2=2252,2253,2252,2253, &end # # 111 VAL MGY 71 ARG HD- 4.00 (# 6227:20 Unique 2.17, 5.30 A) &rst ixpk= 6227, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1756,1757,1758,1760,1761,1762, igr2=1157,1158, &end # # 20 GLU HG+ 16 TRP HB+ 6.00 (# 6228:20 Unique 1.85, 3.45 A) &rst ixpk= 6228, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 321, 322, igr2= 254, 255, &end # # 20 GLU HG- 16 TRP HB+ 6.00 (# 6229:20 Unique 1.85, 3.45 A) &rst ixpk= 6229, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 321, 322, igr2= 254, 255, &end # # 35 HIS HD2 35 HIS HB- 5.00 (# 6230:20 Unique 2.94, 3.56 A) &rst ixpk= 6230, nxpk= 20, iat= 576, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 567, 568, &end # # 100 HIS HD2 100 HIS HB- 6.00 (# 6231:20 Unique 2.74, 3.63 A) &rst ixpk= 6231, nxpk= 20, iat=1596, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=1587,1588, &end # # 45 LYS HD+ 39 ILE HA 6.00 (# 6233:20 Unique 3.26, 3.81 A) &rst ixpk= 6233, nxpk= 20, iat= -1, 637, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 733, 734, &end # # 146 GLU HG+ 143 VAL HA 5.00 (# 6235:20 Unique 1.94, 2.81 A) &rst ixpk= 6235, nxpk= 20, iat= -1,2271, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=2321,2322, &end # # 78 PRO HD- 78 PRO HB- 4.00 (# 6237:20 Unique 3.53, 3.89 A) &rst ixpk= 6237, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1253,1254, igr2=1259,1260, &end # # 27 ILE HG1+ 24 GLU HA 5.00 (# 6238:20 Unique 2.74, 3.66 A) &rst ixpk= 6238, nxpk= 20, iat= -1, 385, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 444, 445, &end # # 102 LEU HG 102 LEU MDY 6.00 (# 6240:20 Unique 2.22, 2.64 A) &rst ixpk= 6240, nxpk= 20, iat=1617, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr2=1619,1620,1621,1623,1624,1625, &end # # 115 TYR HA 115 TYR HB- 6.00 (# 6241:20 Unique 2.63, 2.86 A) &rst ixpk= 6241, nxpk= 20, iat=1813, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=1815,1816, &end # # 94 ILE HG1- 94 ILE HA 5.00 (# 6242:20 Unique 2.32, 3.15 A) &rst ixpk= 6242, nxpk= 20, iat= -1,1495, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1503,1504, &end # # 43 LEU HB+ 43 LEU MDY 3.00 (# 6244:20 Unique 1.98, 3.32 A) &rst ixpk= 6244, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1= 697, 698, igr2= 702, 703, 704, 706, 707, 708, &end # # 96 VAL MGY 15 ALA HA 6.00 (# 6245:20 Unique 3.74, 5.78 A) &rst ixpk= 6245, nxpk= 20, iat= -1, 242, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1538,1539,1540,1542,1543,1544, &end # # 18 ASN HD2+ 85 ALA MB 6.00 (# 6247:20 Unique 3.82, 5.92 A) &rst ixpk= 6247, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 302, 303, igr2=1369,1370,1371, &end # # 71 ARG HB- 69 MET HA 5.00 (# 6249:20 Unique 5.18, 6.08 A) &rst ixpk= 6249, nxpk= 20, iat= -1,1118, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1151,1152, &end # # 77 ASP HN 70 PRO HA 6.00 (# 6253:20 Unique 5.41, 5.82 A) &rst ixpk= 6253, nxpk= 20, iat=1240,1143, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 20-2:6254 35 HIS HA 5.00 (# 6254:20 Single Ambig) &rst ixpk= 6254, nxpk= 20, iat= -1, 565, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 576,1739,1744, &end # # 0 AMB 20-2:6255 35 HIS HA 5.00 (# 6255:20 Single Ambig) &rst ixpk= 6255, nxpk= 20, iat= -1, 565, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 588, 596,1798,1807, &end # # 97 ASP HB- 97 ASP HA 6.00 (# 6258:20 Unique 2.35, 2.76 A) &rst ixpk= 6258, nxpk= 20, iat= -1,1550, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1=1552,1553, &end # # 0 AMB 20-2:6259 97 ASP HA 5.00 (# 6259:20 Single Ambig) &rst ixpk= 6259, nxpk= 20, iat= -1,1550, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1560, 240, &end # # 97 ASP HN 97 ASP HA 6.00 (# 6260:20 Unique 2.17, 2.58 A) &rst ixpk= 6260, nxpk= 20, iat=1548,1550, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 66 ALA HN 65 VAL MGX 4.00 (# 6262:20 Unique 2.15, 4.57 A) &rst ixpk= 6262, nxpk= 20, iat=1073, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr2=1063,1064,1065,1067,1068,1069, &end # # 37 TRP HZ2 90 ILE QG2 6.00 (# 6263:20 Unique 2.04, 4.15 A) &rst ixpk= 6263, nxpk= 20, iat= 613, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2=1435,1436,1437, &end # # 104 ASP HN 104 ASP HA 5.00 (# 6264:20 Unique 2.85, 2.88 A) &rst ixpk= 6264, nxpk= 20, iat=1643,1645, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 54 PHE HE 33 LEU MDX 5.00 (# 6265:20 Unique 1.90, 4.97 A) &rst ixpk= 6265, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 873, 877, igr2= 534, 535, 536, 538, 539, 540, &end
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