NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
16636 | 2ai6 | 6625 | cing | 1-original | 7 | AMBER | distance | NOE | simple |
# # 120 TRP HD1 120 TRP HE1 2.80 (# 8:10 Unique 2.55, 2.55 A) &rst ixpk= 8, nxpk= 10, iat=1825,1827, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 10-2:9 120 TRP HE1 3.50 (# 9:10 Single Ambig) &rst ixpk= 9, nxpk= 10, iat= -1,1827, r1= 1.30, r2= 1.80, r3= 4.58, r4= 5.08, igr1=1542,1821,1822,1821,1822, &end # # 103 ALA MB 120 TRP HE1 3.50 (# 10:10 Unique 3.72, 4.50 A) &rst ixpk= 10, nxpk= 10, iat= -1,1827, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1544,1545,1546, &end # # 0 AMB 10-2:11 120 TRP HE1 4.50 (# 11:10 Single Ambig) &rst ixpk= 11, nxpk= 10, iat= -1,1827, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1586,1587,1588,1809,1810,1811, &end # # 117 GLU HA 118 VAL HN 2.80 (# 14:10 Unique 2.36, 2.45 A) &rst ixpk= 14, nxpk= 10, iat=1774,1787, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 10-2:15 118 VAL HN 3.50 (# 15:10 Single Ambig) &rst ixpk= 15, nxpk= 10, iat= -1,1787, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1791,1776,1777, &end # # 117 GLU HG- 118 VAL HN 5.50 (# 16:10 Unique 2.01, 2.31 A) &rst ixpk= 16, nxpk= 10, iat= -1,1787, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1779,1780, &end # # 0 AMB 10-2:17 118 VAL HN 4.50 (# 17:10 Single Ambig) &rst ixpk= 17, nxpk= 10, iat= -1,1787, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1=1793,1794,1795,1797,1798,1799,1793,1794,1795,1797, 1798,1799, &end # # 118 VAL HA 118 VAL HN 4.50 (# 18:10 Unique 2.90, 2.92 A) &rst ixpk= 18, nxpk= 10, iat=1789,1787, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 117 GLU HG+ 118 VAL HN 4.50 (# 19:10 Unique 2.01, 2.31 A) &rst ixpk= 19, nxpk= 10, iat= -1,1787, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1779,1780, &end # # 90 VAL HA 90 VAL HN 5.50 (# 21:10 Unique 2.98, 2.98 A) &rst ixpk= 21, nxpk= 10, iat=1353,1351, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 45 ARG HA 45 ARG HN 4.50 (# 24:10 Unique 2.96, 2.97 A) &rst ixpk= 24, nxpk= 10, iat= 662, 660, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 45 ARG HB2 45 ARG HN 3.50 (# 26:10 Unique 2.68, 2.76 A) &rst ixpk= 26, nxpk= 10, iat= 664, 660, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:27 45 ARG HN 4.50 (# 27:10 Single Ambig) &rst ixpk= 27, nxpk= 10, iat= -1, 660, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 667, 668, 350, 351, &end # # 45 ARG HG+ 45 ARG HN 4.50 (# 28:10 Unique 3.26, 3.93 A) &rst ixpk= 28, nxpk= 10, iat= -1, 660, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 667, 668, &end # # 0 AMB 10-2:29 45 ARG HN 3.50 (# 29:10 Single Ambig) &rst ixpk= 29, nxpk= 10, iat= -1, 660, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, igr1= 650, 651, 652, 654, 655, 656, 923, 924, 925, 927, 928, 929, 849, 850, 851, &end # # 0 AMB 10-2:30 45 ARG HN 3.50 (# 30:10 Single Ambig) &rst ixpk= 30, nxpk= 10, iat= -1, 660, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1= 336, 337, 338, 340, 341, 342, 336, 337, 338, 340, 341, 342, 371, 372, 373, 856, 857, 858, 355, 356, 357, 359, 360, 361, &end # # 44 VAL MGX 45 ARG HN 3.50 (# 31:10 Unique 3.29, 4.55 A) &rst ixpk= 31, nxpk= 10, iat= -1, 660, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 650, 651, 652, 654, 655, 656, &end # # 120 TRP HA 90 VAL HN 3.50 (# 34:10 Unique 2.29, 2.36 A) &rst ixpk= 34, nxpk= 10, iat=1819,1351, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 89 HIS HA 90 VAL HN 2.80 (# 35:10 Unique 2.30, 2.33 A) &rst ixpk= 35, nxpk= 10, iat=1336,1351, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 120 TRP HB+ 90 VAL HN 3.50 (# 36:10 Unique 3.56, 3.86 A) &rst ixpk= 36, nxpk= 10, iat= -1,1351, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1821,1822, &end # # 90 VAL HB 90 VAL HN 3.50 (# 37:10 Unique 2.73, 2.78 A) &rst ixpk= 37, nxpk= 10, iat=1355,1351, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 90 VAL MGX 90 VAL HN 3.50 (# 38:10 Unique 2.55, 4.10 A) &rst ixpk= 38, nxpk= 10, iat= -1,1351, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1357,1358,1359,1361,1362,1363, &end # # 90 VAL MGY 90 VAL HN 3.50 (# 39:10 Unique 2.55, 4.10 A) &rst ixpk= 39, nxpk= 10, iat= -1,1351, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1357,1358,1359,1361,1362,1363, &end # # 75 GLY HN 74 LEU HN 3.50 (# 40:10 Unique 2.34, 2.39 A) &rst ixpk= 40, nxpk= 10, iat=1122,1103, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 74 LEU HB2 74 LEU HN 3.50 (# 41:10 Unique 2.46, 2.47 A) &rst ixpk= 41, nxpk= 10, iat=1107,1103, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 74 LEU MDY 74 LEU HN 4.50 (# 42:10 Unique 3.47, 4.48 A) &rst ixpk= 42, nxpk= 10, iat= -1,1103, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1112,1113,1114,1116,1117,1118, &end # # 74 LEU HA 74 LEU HN 4.50 (# 44:10 Unique 2.92, 2.93 A) &rst ixpk= 44, nxpk= 10, iat=1105,1103, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 73 CYS HA 74 LEU HN 2.80 (# 45:10 Unique 2.18, 2.19 A) &rst ixpk= 45, nxpk= 10, iat=1094,1103, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 10-2:46 74 LEU HN 3.50 (# 46:10 Single Ambig) &rst ixpk= 46, nxpk= 10, iat= -1,1103, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1108, 389, &end # # 74 LEU HG 74 LEU HN 3.50 (# 47:10 Unique 2.48, 2.52 A) &rst ixpk= 47, nxpk= 10, iat=1110,1103, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:48 74 LEU HN 4.50 (# 48:10 Single Ambig) &rst ixpk= 48, nxpk= 10, iat= -1,1103, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 336, 337, 338, 340, 341, 342, 336, 337, 338, 340, 341, 342, 378, 379, 380, &end # # 0 AMB 10-2:49 74 LEU HN 3.50 (# 49:10 Single Ambig) &rst ixpk= 49, nxpk= 10, iat= -1,1103, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 355, 356, 357, 359, 360, 361,1112,1113,1114,1116, 1117,1118, &end # # 26 ARG HN 74 LEU HN 4.50 (# 51:10 Unique 3.39, 3.45 A) &rst ixpk= 51, nxpk= 10, iat= 384,1103, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 4 ALA HA 4 ALA HN 3.50 (# 57:10 Unique 2.84, 2.89 A) &rst ixpk= 57, nxpk= 10, iat= 49, 47, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 3 VAL HA 4 ALA HN 2.80 (# 58:10 Unique 2.18, 2.27 A) &rst ixpk= 58, nxpk= 10, iat= 33, 47, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 4 ALA MB 4 ALA HN 3.50 (# 59:10 Unique 2.49, 3.10 A) &rst ixpk= 59, nxpk= 10, iat= -1, 47, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 51, 52, 53, &end # # 0 AMB 10-2:60 4 ALA HN 4.50 (# 60:10 Single Ambig) &rst ixpk= 60, nxpk= 10, iat= -1, 47, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 37, 38, 39, 41, 42, 43, 37, 38, 39, 41, 42, 43, &end # # 0 AMB 10-2:61 4 ALA HN 5.50 (# 61:10 Single Ambig) &rst ixpk= 61, nxpk= 10, iat= -1, 47, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 31, 57, &end # # 0 AMB 10-2:62 4 ALA HN 4.50 (# 62:10 Single Ambig) &rst ixpk= 62, nxpk= 10, iat= -1, 47, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 466, 467, 35, &end # # 73 CYS HA 26 ARG HN 5.50 (# 70:10 Unique 3.38, 3.48 A) &rst ixpk= 70, nxpk= 10, iat=1094, 384, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:71 26 ARG HN 3.50 (# 71:10 Single Ambig) &rst ixpk= 71, nxpk= 10, iat= -1, 384, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 388, 617, 618, &end # # 74 LEU HG 26 ARG HN 3.50 (# 72:10 Unique 2.78, 2.86 A) &rst ixpk= 72, nxpk= 10, iat=1110, 384, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 74 LEU HN 26 ARG HN 5.50 (# 74:10 Unique 3.39, 3.45 A) &rst ixpk= 74, nxpk= 10, iat=1103, 384, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 72 GLU HN 26 ARG HN 3.50 (# 75:10 Unique 2.82, 2.90 A) &rst ixpk= 75, nxpk= 10, iat=1077, 384, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:77 26 ARG HN 3.50 (# 77:10 Single Ambig) &rst ixpk= 77, nxpk= 10, iat= -1, 384, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 378, 379, 380, 391, 392, 414, 415, 416, 418, 419, 420, 336, 337, 338, 340, 341, 342, &end # # 0 AMB 10-2:78 26 ARG HN 3.50 (# 78:10 Single Ambig) &rst ixpk= 78, nxpk= 10, iat= -1, 384, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1=1112,1113,1114,1116,1117,1118, 355, 356, 357, 359, 360, 361, &end # # 26 ARG HA 26 ARG HN 4.50 (# 79:10 Unique 2.93, 2.94 A) &rst ixpk= 79, nxpk= 10, iat= 386, 384, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 26 ARG HB3 26 ARG HN 3.50 (# 80:10 Unique 2.30, 2.40 A) &rst ixpk= 80, nxpk= 10, iat= 389, 384, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 74 LEU MDY 26 ARG HN 4.50 (# 81:10 Unique 3.85, 4.78 A) &rst ixpk= 81, nxpk= 10, iat= -1, 384, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1112,1113,1114,1116,1117,1118, &end # # 51 GLU HA 51 GLU HN 3.50 (# 82:10 Unique 2.83, 2.85 A) &rst ixpk= 82, nxpk= 10, iat= 770, 768, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:83 51 GLU HN 2.80 (# 83:10 Single Ambig) &rst ixpk= 83, nxpk= 10, iat= -1, 768, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 772, 773, 775, 776, &end # # 52 TYR HN 51 GLU HN 3.50 (# 85:10 Unique 2.72, 2.76 A) &rst ixpk= 85, nxpk= 10, iat= 783, 768, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 50 ALA HA 51 GLU HN 2.80 (# 86:10 Unique 2.32, 2.34 A) &rst ixpk= 86, nxpk= 10, iat= 760, 768, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 10-2:87 51 GLU HN 3.50 (# 87:10 Single Ambig) &rst ixpk= 87, nxpk= 10, iat= -1, 768, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 772, 773, 775, 776, &end # # 0 AMB 10-2:88 51 GLU HN 4.50 (# 88:10 Single Ambig) &rst ixpk= 88, nxpk= 10, iat= -1, 768, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 762, 763, 764, 849, 850, 851, &end # # 0 AMB 10-2:89 51 GLU HN 5.50 (# 89:10 Single Ambig) &rst ixpk= 89, nxpk= 10, iat= -1, 768, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 753, 831, &end # # 0 AMB 10-2:90 25 ILE HN 5.50 (# 90:10 Single Ambig) &rst ixpk= 90, nxpk= 10, iat= -1, 365, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1= 635, 636, 923, 924, 925, 927, 928, 929, &end # # 41 LYS HN 27 VAL HN 3.50 (# 92:10 Unique 2.65, 2.68 A) &rst ixpk= 92, nxpk= 10, iat= 588, 408, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:93 27 VAL HN 4.50 (# 93:10 Single Ambig) &rst ixpk= 93, nxpk= 10, iat= -1, 408, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 617, 618, 614, 615,1081,1082, &end # # 0 AMB 10-2:94 27 VAL HN 4.50 (# 94:10 Single Ambig) &rst ixpk= 94, nxpk= 10, iat= -1, 408, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 631, 632, 633, 130, 131, 132,1112,1113,1114,1116, 1117,1118, 123, 124, 125, &end # # 42 GLU HA 27 VAL HN 3.50 (# 95:10 Unique 3.33, 3.42 A) &rst ixpk= 95, nxpk= 10, iat= 612, 408, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 26 ARG HA 27 VAL HN 2.80 (# 96:10 Unique 2.24, 2.27 A) &rst ixpk= 96, nxpk= 10, iat= 386, 408, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 27 VAL HA 27 VAL HN 4.50 (# 97:10 Unique 2.96, 2.97 A) &rst ixpk= 97, nxpk= 10, iat= 410, 408, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 26 ARG HG+ 27 VAL HN 3.50 (# 99:10 Unique 2.47, 2.81 A) &rst ixpk= 99, nxpk= 10, iat= -1, 408, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 391, 392, &end # # 43 ILE HN 25 ILE HN 3.50 (# 101:10 Unique 2.86, 2.92 A) &rst ixpk= 101, nxpk= 10, iat= 625, 365, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 24 LEU HA 25 ILE HN 2.80 (# 103:10 Unique 2.26, 2.27 A) &rst ixpk= 103, nxpk= 10, iat= 348, 365, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 10-2:104 25 ILE HN 3.50 (# 104:10 Single Ambig) &rst ixpk= 104, nxpk= 10, iat= -1, 365, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 375, 376, 369, &end # # 0 AMB 10-2:105 25 ILE HN 3.50 (# 105:10 Single Ambig) &rst ixpk= 105, nxpk= 10, iat= -1, 365, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 635, 636, 353, &end # # 43 ILE HG1+ 25 ILE HN 4.50 (# 106:10 Unique 3.16, 3.52 A) &rst ixpk= 106, nxpk= 10, iat= -1, 365, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 635, 636, &end # # 0 AMB 10-2:107 25 ILE HN 2.80 (# 107:10 Single Ambig) &rst ixpk= 107, nxpk= 10, iat= -1, 365, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 371, 372, 373, 355, 356, 357, 359, 360, 361, &end # # 29 SER HA 30 ALA HN 2.80 (# 113:10 Unique 2.34, 2.59 A) &rst ixpk= 113, nxpk= 10, iat= 443, 452, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 29 SER HB+ 30 ALA HN 5.50 (# 114:10 Unique 1.93, 4.09 A) &rst ixpk= 114, nxpk= 10, iat= -1, 452, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 445, 446, &end # # 0 AMB 10-2:115 30 ALA HN 5.50 (# 115:10 Single Ambig) &rst ixpk= 115, nxpk= 10, iat= -1, 452, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 441, 69, &end # # 0 AMB 10-2:116 30 ALA HN 2.80 (# 116:10 Single Ambig) &rst ixpk= 116, nxpk= 10, iat= -1, 452, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 456, 457, 458, 522, 523, 524, 546, 547, 548, &end # # 0 AMB 10-2:117 13 ASP HN 4.50 (# 117:10 Single Ambig) &rst ixpk= 117, nxpk= 10, iat= -1, 178, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 190, 162, &end # # 45 ARG HE 13 ASP HN 3.50 (# 119:10 Unique 2.40, 2.67 A) &rst ixpk= 119, nxpk= 10, iat= 673, 178, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:120 13 ASP HN 4.50 (# 120:10 Single Ambig) &rst ixpk= 120, nxpk= 10, iat= -1, 178, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 662, 192, &end # # 13 ASP HA 13 ASP HN 4.50 (# 121:10 Unique 2.86, 2.88 A) &rst ixpk= 121, nxpk= 10, iat= 180, 178, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 12 VAL HA 13 ASP HN 2.80 (# 122:10 Unique 2.19, 2.22 A) &rst ixpk= 122, nxpk= 10, iat= 164, 178, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 13 ASP HB2 13 ASP HN 4.50 (# 123:10 Unique 3.49, 3.54 A) &rst ixpk= 123, nxpk= 10, iat= 182, 178, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 44 VAL MGY 13 ASP HN 4.50 (# 124:10 Unique 3.94, 5.77 A) &rst ixpk= 124, nxpk= 10, iat= -1, 178, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 650, 651, 652, 654, 655, 656, &end # # 0 AMB 10-2:125 13 ASP HN 3.50 (# 125:10 Single Ambig) &rst ixpk= 125, nxpk= 10, iat= -1, 178, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 168, 169, 170, 172, 173, 174, 200, 201, &end # # 0 AMB 10-2:126 13 ASP HN 3.50 (# 126:10 Single Ambig) &rst ixpk= 126, nxpk= 10, iat= -1, 178, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, igr1= 168, 169, 170, 172, 173, 174, 196, 197, 198, 650, 651, 652, 654, 655, 656, &end # # 13 ASP HB3 13 ASP HN 4.50 (# 127:10 Unique 3.02, 3.07 A) &rst ixpk= 127, nxpk= 10, iat= 183, 178, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:128 13 ASP HN 4.50 (# 128:10 Single Ambig) &rst ixpk= 128, nxpk= 10, iat= -1, 178, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 648, 629, &end # # 0 AMB 10-2:131 100 ALA HN 4.50 (# 131:10 Single Ambig) &rst ixpk= 131, nxpk= 10, iat= -1,1496, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1533, 319, 324, &end # # 99 PRO HA 100 ALA HN 3.50 (# 133:10 Unique 2.15, 2.17 A) &rst ixpk= 133, nxpk= 10, iat=1492,1496, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 100 ALA HA 100 ALA HN 3.50 (# 134:10 Unique 2.90, 2.93 A) &rst ixpk= 134, nxpk= 10, iat=1498,1496, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 100 ALA MB 100 ALA HN 2.80 (# 135:10 Unique 2.25, 2.86 A) &rst ixpk= 135, nxpk= 10, iat= -1,1496, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1=1500,1501,1502, &end # # 76 GLY HN 100 ALA HN 4.50 (# 136:10 Unique 2.85, 2.93 A) &rst ixpk= 136, nxpk= 10, iat=1129,1496, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 73 CYS HB- 73 CYS HN 4.50 (# 139:10 Unique 2.90, 3.28 A) &rst ixpk= 139, nxpk= 10, iat= -1,1092, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1096,1097, &end # # 0 AMB 10-2:140 73 CYS HN 3.50 (# 140:10 Single Ambig) &rst ixpk= 140, nxpk= 10, iat= -1,1092, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1096,1097,1081,1082, &end # # 24 LEU HA 24 LEU HN 4.50 (# 141:10 Unique 2.98, 2.98 A) &rst ixpk= 141, nxpk= 10, iat= 348, 346, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 23 VAL HA 24 LEU HN 2.80 (# 143:10 Unique 2.32, 2.35 A) &rst ixpk= 143, nxpk= 10, iat= 332, 346, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 76 GLY HA+ 24 LEU HN 4.50 (# 144:10 Unique 3.02, 3.52 A) &rst ixpk= 144, nxpk= 10, iat= -1, 346, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1131,1132, &end # # 0 AMB 10-2:145 24 LEU HN 4.50 (# 145:10 Single Ambig) &rst ixpk= 145, nxpk= 10, iat= -1, 346, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1096,1097, 334, &end # # 24 LEU HB+ 24 LEU HN 3.50 (# 146:10 Unique 2.50, 2.72 A) &rst ixpk= 146, nxpk= 10, iat= -1, 346, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 350, 351, &end # # 24 LEU HB- 24 LEU HN 3.50 (# 147:10 Unique 2.50, 2.72 A) &rst ixpk= 147, nxpk= 10, iat= -1, 346, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 350, 351, &end # # 0 AMB 10-2:148 24 LEU HN 3.50 (# 148:10 Single Ambig) &rst ixpk= 148, nxpk= 10, iat= -1, 346, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 336, 337, 338, 340, 341, 342, 336, 337, 338, 340, 341, 342, &end # # 0 AMB 10-2:149 24 LEU HN 3.50 (# 149:10 Single Ambig) &rst ixpk= 149, nxpk= 10, iat= -1, 346, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1500,1501,1502, 355, 356, 357, 359, 360, 361, &end # # 0 AMB 10-2:151 102 HIS HN 4.50 (# 151:10 Single Ambig) &rst ixpk= 151, nxpk= 10, iat= -1,1523, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1836,1533, 319, 324, &end # # 102 HIS HB3 102 HIS HN 4.50 (# 152:10 Unique 3.58, 3.59 A) &rst ixpk= 152, nxpk= 10, iat=1528,1523, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:153 102 HIS HN 4.50 (# 153:10 Single Ambig) &rst ixpk= 153, nxpk= 10, iat= -1,1523, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1510,1511,1554,1355, &end # # 103 ALA MB 102 HIS HN 5.50 (# 154:10 Unique 5.02, 5.58 A) &rst ixpk= 154, nxpk= 10, iat= -1,1523, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1=1544,1545,1546, &end # # 0 AMB 10-2:155 102 HIS HN 4.50 (# 155:10 Single Ambig) &rst ixpk= 155, nxpk= 10, iat= -1,1523, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1=1500,1501,1502, 355, 356, 357, 359, 360, 361, &end # # 0 AMB 10-2:159 102 HIS HN 2.80 (# 159:10 Single Ambig) &rst ixpk= 159, nxpk= 10, iat= -1,1523, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1508,1525, &end # # 102 HIS HB2 102 HIS HN 3.50 (# 160:10 Unique 2.61, 2.63 A) &rst ixpk= 160, nxpk= 10, iat=1527,1523, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 103 ALA HN 102 HIS HN 4.50 (# 161:10 Unique 2.86, 2.90 A) &rst ixpk= 161, nxpk= 10, iat=1540,1523, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 7 ALA HN 6 LEU HN 3.50 (# 162:10 Unique 2.88, 2.91 A) &rst ixpk= 162, nxpk= 10, iat= 88, 69, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 5 ASP HA 6 LEU HN 2.80 (# 164:10 Unique 2.32, 2.37 A) &rst ixpk= 164, nxpk= 10, iat= 59, 69, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 10-2:165 6 LEU HN 3.50 (# 165:10 Single Ambig) &rst ixpk= 165, nxpk= 10, iat= -1, 69, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 71, 463, 464, &end # # 6 LEU HB2 6 LEU HN 2.80 (# 166:10 Unique 2.35, 2.44 A) &rst ixpk= 166, nxpk= 10, iat= 73, 69, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 6 LEU HG 6 LEU HN 2.80 (# 167:10 Unique 2.30, 2.34 A) &rst ixpk= 167, nxpk= 10, iat= 76, 69, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 6 LEU HB3 6 LEU HN 3.50 (# 168:10 Unique 3.52, 3.55 A) &rst ixpk= 168, nxpk= 10, iat= 74, 69, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 6 LEU MDY 6 LEU HN 4.50 (# 169:10 Unique 3.13, 4.33 A) &rst ixpk= 169, nxpk= 10, iat= -1, 69, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 78, 79, 80, 82, 83, 84, &end # # 5 ASP HB+ 6 LEU HN 5.50 (# 170:10 Unique 3.83, 3.92 A) &rst ixpk= 170, nxpk= 10, iat= -1, 69, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 61, 62, &end # # 5 ASP HB- 6 LEU HN 5.50 (# 171:10 Unique 3.83, 3.92 A) &rst ixpk= 171, nxpk= 10, iat= -1, 69, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 61, 62, &end # # 6 LEU MDX 6 LEU HN 4.50 (# 172:10 Unique 3.13, 4.33 A) &rst ixpk= 172, nxpk= 10, iat= -1, 69, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 78, 79, 80, 82, 83, 84, &end # # 52 TYR HA 53 HIS HN 4.50 (# 175:10 Unique 2.19, 2.22 A) &rst ixpk= 175, nxpk= 10, iat= 785, 804, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 53 HIS HB- 53 HIS HN 7.00 (# 177:10 Unique 2.67, 3.16 A) &rst ixpk= 177, nxpk= 10, iat= -1, 804, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 808, 809, &end # # 53 HIS HA 53 HIS HN 5.50 (# 178:10 Unique 2.76, 2.78 A) &rst ixpk= 178, nxpk= 10, iat= 806, 804, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 34 GLY HA+ 35 ALA HN 4.50 (# 185:10 Unique 2.62, 3.32 A) &rst ixpk= 185, nxpk= 10, iat= -1, 518, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 513, 514, &end # # 34 GLY HA- 35 ALA HN 4.50 (# 186:10 Unique 2.62, 3.32 A) &rst ixpk= 186, nxpk= 10, iat= -1, 518, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 513, 514, &end # # 0 AMB 10-2:187 35 ALA HN 4.50 (# 187:10 Single Ambig) &rst ixpk= 187, nxpk= 10, iat= -1, 518, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 463, 464, 529, 530, &end # # 0 AMB 10-2:188 35 ALA HN 2.80 (# 188:10 Single Ambig) &rst ixpk= 188, nxpk= 10, iat= -1, 518, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 522, 523, 524, 456, 457, 458, &end # # 0 AMB 10-2:193 38 ALA HN 3.50 (# 193:10 Single Ambig) &rst ixpk= 193, nxpk= 10, iat= -1, 552, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 544, 554, &end # # 38 ALA MB 38 ALA HN 3.50 (# 194:10 Unique 2.83, 3.38 A) &rst ixpk= 194, nxpk= 10, iat= -1, 552, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 556, 557, 558, &end # # 52 TYR HB+ 54 ALA HN 4.50 (# 200:10 Unique 2.64, 3.59 A) &rst ixpk= 200, nxpk= 10, iat= -1, 821, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 787, 788, &end # # 53 HIS HB+ 54 ALA HN 4.50 (# 201:10 Unique 2.82, 3.55 A) &rst ixpk= 201, nxpk= 10, iat= -1, 821, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 808, 809, &end # # 0 AMB 10-2:205 82 GLN HN 3.50 (# 205:10 Single Ambig) &rst ixpk= 205, nxpk= 10, iat= -1,1214, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1199,1216, &end # # 82 GLN HG+ 82 GLN HN 4.50 (# 206:10 Unique 2.48, 3.63 A) &rst ixpk= 206, nxpk= 10, iat= -1,1214, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1221,1222, &end # # 0 AMB 10-2:207 82 GLN HN 2.80 (# 207:10 Single Ambig) &rst ixpk= 207, nxpk= 10, iat= -1,1214, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1=1218,1219,1218,1219, &end # # 27 VAL HA 28 HIS HN 2.80 (# 209:10 Unique 2.19, 2.24 A) &rst ixpk= 209, nxpk= 10, iat= 410, 424, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 28 HIS HB3 28 HIS HN 4.50 (# 210:10 Unique 3.58, 3.64 A) &rst ixpk= 210, nxpk= 10, iat= 429, 424, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 28 HIS HB2 28 HIS HN 3.50 (# 211:10 Unique 2.35, 2.47 A) &rst ixpk= 211, nxpk= 10, iat= 428, 424, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:213 28 HIS HN 4.50 (# 213:10 Single Ambig) &rst ixpk= 213, nxpk= 10, iat= -1, 424, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1054, 452, &end # # 28 HIS HD2 28 HIS HN 5.50 (# 214:10 Unique 3.09, 3.16 A) &rst ixpk= 214, nxpk= 10, iat= 437, 424, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 71 CYS HA 28 HIS HN 5.50 (# 215:10 Unique 3.49, 3.56 A) &rst ixpk= 215, nxpk= 10, iat=1068, 424, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 28 HIS HA 28 HIS HN 4.50 (# 216:10 Unique 2.94, 2.97 A) &rst ixpk= 216, nxpk= 10, iat= 426, 424, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:217 28 HIS HN 3.50 (# 217:10 Single Ambig) &rst ixpk= 217, nxpk= 10, iat= -1, 424, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 414, 415, 416, 418, 419, 420, 391, 392, &end # # 64 MET HN 63 ASP HN 3.50 (# 218:10 Unique 2.60, 2.64 A) &rst ixpk= 218, nxpk= 10, iat= 963, 951, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 62 GLY HN 63 ASP HN 3.50 (# 220:10 Unique 2.74, 2.79 A) &rst ixpk= 220, nxpk= 10, iat= 944, 951, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 63 ASP HA 63 ASP HN 2.80 (# 221:10 Unique 2.87, 2.87 A) &rst ixpk= 221, nxpk= 10, iat= 953, 951, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 62 GLY HA+ 63 ASP HN 3.50 (# 222:10 Unique 2.84, 3.24 A) &rst ixpk= 222, nxpk= 10, iat= -1, 951, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 946, 947, &end # # 0 AMB 10-2:223 63 ASP HN 3.50 (# 223:10 Single Ambig) &rst ixpk= 223, nxpk= 10, iat= -1, 951, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 946, 947, 919, &end # # 63 ASP HB3 63 ASP HN 2.80 (# 224:10 Unique 2.54, 2.58 A) &rst ixpk= 224, nxpk= 10, iat= 956, 951, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 63 ASP HB2 63 ASP HN 2.80 (# 225:10 Unique 2.58, 2.60 A) &rst ixpk= 225, nxpk= 10, iat= 955, 951, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 55 ASP HN 54 ALA HN 4.50 (# 226:10 Unique 2.75, 2.77 A) &rst ixpk= 226, nxpk= 10, iat= 831, 821, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 97 TYR HE 54 ALA HN 5.50 (# 227:10 Unique 3.31, 5.22 A) &rst ixpk= 227, nxpk= 10, iat= -1, 821, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1464,1469, &end # # 54 ALA MB 54 ALA HN 2.80 (# 229:10 Unique 2.51, 2.89 A) &rst ixpk= 229, nxpk= 10, iat= -1, 821, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 825, 826, 827, &end # # 0 AMB 10-2:230 54 ALA HN 4.50 (# 230:10 Single Ambig) &rst ixpk= 230, nxpk= 10, iat= -1, 821, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1=1448,1449,1450, 762, 763, 764, 336, 337, 338, 340, 341, 342, 336, 337, 338, 340, 341, 342, &end # # 52 TYR HB- 54 ALA HN 4.50 (# 232:10 Unique 2.64, 3.59 A) &rst ixpk= 232, nxpk= 10, iat= -1, 821, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 787, 788, &end # # 53 HIS HB- 54 ALA HN 5.50 (# 233:10 Unique 2.82, 3.55 A) &rst ixpk= 233, nxpk= 10, iat= -1, 821, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 808, 809, &end # # 94 SER HA 54 ALA HN 7.00 (# 234:10 Unique 6.72, 6.91 A) &rst ixpk= 234, nxpk= 10, iat=1418, 821, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 96 ALA MB 96 ALA HN 4.50 (# 235:10 Unique 2.45, 3.12 A) &rst ixpk= 235, nxpk= 10, iat= -1,1444, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1448,1449,1450, &end # # 8 LEU HA 9 ILE HN 4.50 (# 242:10 Unique 3.49, 3.52 A) &rst ixpk= 242, nxpk= 10, iat= 100, 117, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 9 ILE HA 9 ILE HN 3.50 (# 243:10 Unique 2.80, 2.84 A) &rst ixpk= 243, nxpk= 10, iat= 119, 117, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:244 9 ILE HN 4.50 (# 244:10 Single Ambig) &rst ixpk= 244, nxpk= 10, iat= -1, 117, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 90, 137, 138, &end # # 6 LEU HA 9 ILE HN 5.50 (# 245:10 Unique 3.29, 3.42 A) &rst ixpk= 245, nxpk= 10, iat= 71, 117, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 9 ILE HB 9 ILE HN 2.80 (# 246:10 Unique 2.32, 2.41 A) &rst ixpk= 246, nxpk= 10, iat= 121, 117, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 9 ILE HG1+ 9 ILE HN 3.50 (# 248:10 Unique 2.14, 2.85 A) &rst ixpk= 248, nxpk= 10, iat= -1, 117, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 127, 128, &end # # 0 AMB 10-2:249 9 ILE HN 3.50 (# 249:10 Single Ambig) &rst ixpk= 249, nxpk= 10, iat= -1, 117, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 130, 131, 132, 123, 124, 125, 107, 108, 109, 111, 112, 113, &end # # 9 ILE HG1- 9 ILE HN 3.50 (# 251:10 Unique 2.14, 2.85 A) &rst ixpk= 251, nxpk= 10, iat= -1, 117, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 127, 128, &end # # 0 AMB 10-2:253 50 ALA HN 3.50 (# 253:10 Single Ambig) &rst ixpk= 253, nxpk= 10, iat= -1, 758, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 760, 736, &end # # 56 ILE QD1 50 ALA HN 4.50 (# 255:10 Unique 4.77, 5.82 A) &rst ixpk= 255, nxpk= 10, iat= -1, 758, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 856, 857, 858, &end # # 90 VAL MGY 91 TYR HN 5.50 (# 256:10 Unique 2.87, 4.55 A) &rst ixpk= 256, nxpk= 10, iat= -1,1367, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1357,1358,1359,1361,1362,1363, &end # # 0 AMB 10-2:257 91 TYR HN 5.50 (# 257:10 Single Ambig) &rst ixpk= 257, nxpk= 10, iat= -1,1367, r1= 1.30, r2= 1.80, r3= 7.61, r4= 8.11, igr1=1147,1148,1177,1178,1173,1174,1175, &end # # 78 ARG HN 91 TYR HN 3.50 (# 258:10 Unique 2.83, 2.88 A) &rst ixpk= 258, nxpk= 10, iat=1143,1367, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 66 LYS HN 65 GLN HN 3.50 (# 260:10 Unique 2.70, 2.73 A) &rst ixpk= 260, nxpk= 10, iat= 997, 980, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 64 MET HB2 65 GLN HN 3.50 (# 261:10 Unique 2.53, 2.55 A) &rst ixpk= 261, nxpk= 10, iat= 967, 980, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 49 TRP HZ3 50 ALA HN 4.50 (# 267:10 Unique 4.53, 4.54 A) &rst ixpk= 267, nxpk= 10, iat= 751, 758, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 91 TYR HE 91 TYR HN 4.50 (# 269:10 Unique 4.11, 5.31 A) &rst ixpk= 269, nxpk= 10, iat= -1,1367, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1377,1382, &end # # 91 TYR HD 91 TYR HN 3.50 (# 271:10 Unique 2.09, 3.73 A) &rst ixpk= 271, nxpk= 10, iat= -1,1367, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1375,1384, &end # # 90 VAL HA 91 TYR HN 2.80 (# 273:10 Unique 2.23, 2.25 A) &rst ixpk= 273, nxpk= 10, iat=1353,1367, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 90 VAL MGX 91 TYR HN 3.50 (# 274:10 Unique 2.87, 4.55 A) &rst ixpk= 274, nxpk= 10, iat= -1,1367, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1357,1358,1359,1361,1362,1363, &end # # 64 MET HN 65 GLN HN 3.50 (# 276:10 Unique 2.84, 2.90 A) &rst ixpk= 276, nxpk= 10, iat= 963, 980, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:278 65 GLN HN 2.80 (# 278:10 Single Ambig) &rst ixpk= 278, nxpk= 10, iat= -1, 980, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 982, 965, &end # # 65 GLN HG+ 65 GLN HN 3.50 (# 279:10 Unique 2.49, 3.16 A) &rst ixpk= 279, nxpk= 10, iat= -1, 980, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 987, 988, &end # # 0 AMB 10-2:280 65 GLN HN 4.50 (# 280:10 Single Ambig) &rst ixpk= 280, nxpk= 10, iat= -1, 980, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1047,1026,1027, &end # # 65 GLN HB2 65 GLN HN 3.50 (# 281:10 Unique 2.25, 2.26 A) &rst ixpk= 281, nxpk= 10, iat= 984, 980, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 65 GLN HG- 65 GLN HN 3.50 (# 282:10 Unique 2.49, 3.16 A) &rst ixpk= 282, nxpk= 10, iat= -1, 980, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 987, 988, &end # # 64 MET HB3 65 GLN HN 4.50 (# 283:10 Unique 3.61, 3.62 A) &rst ixpk= 283, nxpk= 10, iat= 968, 980, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 28 HIS HN 70 ASP HN 4.50 (# 284:10 Unique 2.71, 2.83 A) &rst ixpk= 284, nxpk= 10, iat= 424,1054, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 70 ASP HA 70 ASP HN 3.50 (# 285:10 Unique 2.94, 2.94 A) &rst ixpk= 285, nxpk= 10, iat=1056,1054, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 28 HIS HB2 70 ASP HN 4.50 (# 286:10 Unique 2.71, 3.13 A) &rst ixpk= 286, nxpk= 10, iat= 428,1054, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 69 CYS HB3 70 ASP HN 3.50 (# 287:10 Unique 2.09, 2.11 A) &rst ixpk= 287, nxpk= 10, iat=1048,1054, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:288 70 ASP HN 3.50 (# 288:10 Single Ambig) &rst ixpk= 288, nxpk= 10, iat= -1,1054, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1058,1059,1047, &end # # 36 PRO HA 37 ALA HN 3.50 (# 291:10 Unique 2.54, 3.29 A) &rst ixpk= 291, nxpk= 10, iat= 538, 542, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:292 37 ALA HN 3.50 (# 292:10 Single Ambig) &rst ixpk= 292, nxpk= 10, iat= -1, 542, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 546, 547, 548, 522, 523, 524, &end # # 107 GLU HA 107 GLU HN 2.80 (# 299:10 Unique 2.83, 2.84 A) &rst ixpk= 299, nxpk= 10, iat=1596,1594, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 10-2:300 107 GLU HN 5.50 (# 300:10 Single Ambig) &rst ixpk= 300, nxpk= 10, iat= -1,1594, r1= 1.30, r2= 1.80, r3= 8.07, r4= 8.57, igr1=1616,1617,1660,1661,1657,1658,1635,1619,1620,1614, &end # # 106 THR HN 107 GLU HN 3.50 (# 301:10 Unique 2.91, 2.95 A) &rst ixpk= 301, nxpk= 10, iat=1580,1594, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 104 ILE HA 107 GLU HN 4.50 (# 302:10 Unique 3.45, 3.75 A) &rst ixpk= 302, nxpk= 10, iat=1552,1594, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 107 GLU HG+ 107 GLU HN 3.50 (# 303:10 Unique 2.42, 3.05 A) &rst ixpk= 303, nxpk= 10, iat= -1,1594, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1601,1602, &end # # 107 GLU HG- 107 GLU HN 3.50 (# 304:10 Unique 2.42, 3.05 A) &rst ixpk= 304, nxpk= 10, iat= -1,1594, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1601,1602, &end # # 107 GLU HB+ 107 GLU HN 2.80 (# 305:10 Unique 2.32, 2.98 A) &rst ixpk= 305, nxpk= 10, iat= -1,1594, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1598,1599, &end # # 106 THR MG2 107 GLU HN 4.50 (# 306:10 Unique 4.74, 5.08 A) &rst ixpk= 306, nxpk= 10, iat= -1,1594, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1586,1587,1588, &end # # 0 AMB 10-2:308 70 ASP HN 2.80 (# 308:10 Single Ambig) &rst ixpk= 308, nxpk= 10, iat= -1,1054, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1045, 410, &end # # 70 ASP HB+ 70 ASP HN 3.50 (# 309:10 Unique 2.69, 3.02 A) &rst ixpk= 309, nxpk= 10, iat= -1,1054, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1058,1059, &end # # 104 ILE HN 103 ALA HN 3.50 (# 310:10 Unique 2.72, 2.75 A) &rst ixpk= 310, nxpk= 10, iat=1550,1540, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 102 HIS HN 103 ALA HN 4.50 (# 311:10 Unique 2.86, 2.90 A) &rst ixpk= 311, nxpk= 10, iat=1523,1540, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:313 103 ALA HN 4.50 (# 313:10 Single Ambig) &rst ixpk= 313, nxpk= 10, iat= -1,1540, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1508,1525, &end # # 0 AMB 10-2:314 103 ALA HN 3.50 (# 314:10 Single Ambig) &rst ixpk= 314, nxpk= 10, iat= -1,1540, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1542,1821,1822, &end # # 79 ILE HB 79 ILE HN 3.50 (# 318:10 Unique 2.37, 2.43 A) &rst ixpk= 318, nxpk= 10, iat=1171,1167, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 78 ARG HG+ 79 ILE HN 3.50 (# 321:10 Unique 2.30, 2.88 A) &rst ixpk= 321, nxpk= 10, iat= -1,1167, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1150,1151, &end # # 114 PRO HA 115 ASP HN 3.50 (# 323:10 Unique 2.12, 3.22 A) &rst ixpk= 323, nxpk= 10, iat=1735,1739, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 32 ARG HA 32 ARG HN 5.50 (# 328:10 Unique 2.24, 2.54 A) &rst ixpk= 328, nxpk= 10, iat= 478, 476, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 31 PRO HA 32 ARG HN 3.50 (# 329:10 Unique 2.18, 2.66 A) &rst ixpk= 329, nxpk= 10, iat= 472, 476, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 32 ARG HG+ 32 ARG HN 5.50 (# 330:10 Unique 2.51, 3.79 A) &rst ixpk= 330, nxpk= 10, iat= -1, 476, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 483, 484, &end # # 0 AMB 10-2:331 32 ARG HN 4.50 (# 331:10 Single Ambig) &rst ixpk= 331, nxpk= 10, iat= -1, 476, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 480, 481, 469, 470, &end # # 32 ARG HB- 32 ARG HN 4.50 (# 332:10 Unique 2.71, 3.41 A) &rst ixpk= 332, nxpk= 10, iat= -1, 476, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 480, 481, &end # # 20 PHE HA 20 PHE HN 3.50 (# 333:10 Unique 2.88, 2.89 A) &rst ixpk= 333, nxpk= 10, iat= 269, 267, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 19 VAL MG1 20 PHE HN 3.50 (# 334:10 Unique 2.93, 3.76 A) &rst ixpk= 334, nxpk= 10, iat= -1, 267, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 257, 258, 259, &end # # 79 ILE HN 20 PHE HN 3.50 (# 335:10 Unique 2.95, 3.05 A) &rst ixpk= 335, nxpk= 10, iat=1167, 267, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 19 VAL HA 20 PHE HN 2.80 (# 337:10 Unique 2.24, 2.25 A) &rst ixpk= 337, nxpk= 10, iat= 253, 267, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 124 GLY HA+ 125 TYR HN 3.50 (# 339:10 Unique 2.36, 2.58 A) &rst ixpk= 339, nxpk= 10, iat= -1,1884, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1879,1880, &end # # 124 GLY HA+ 125 TYR HN 4.50 (# 344:10 Unique 2.36, 2.58 A) &rst ixpk= 344, nxpk= 10, iat= -1,1884, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1879,1880, &end # # 91 TYR HE 125 TYR HN 4.50 (# 346:10 Unique 3.33, 5.29 A) &rst ixpk= 346, nxpk= 10, iat= -1,1884, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1377,1382, &end # # 0 AMB 10-2:347 125 TYR HN 4.50 (# 347:10 Single Ambig) &rst ixpk= 347, nxpk= 10, iat= -1,1884, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1886,1390,1391, &end # # 124 GLY HA- 125 TYR HN 3.50 (# 348:10 Unique 2.36, 2.58 A) &rst ixpk= 348, nxpk= 10, iat= -1,1884, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1879,1880, &end # # 125 TYR HB+ 125 TYR HN 4.50 (# 349:10 Unique 2.89, 3.38 A) &rst ixpk= 349, nxpk= 10, iat= -1,1884, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1888,1889, &end # # 0 AMB 10-2:350 125 TYR HN 4.50 (# 350:10 Single Ambig) &rst ixpk= 350, nxpk= 10, iat= -1,1884, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1888,1889,1371,1372, &end # # 0 AMB 10-2:351 121 ALA HN 5.50 (# 351:10 Single Ambig) &rst ixpk= 351, nxpk= 10, iat= -1,1841, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1344,1834, &end # # 91 TYR HA 121 ALA HN 4.50 (# 352:10 Unique 2.98, 3.11 A) &rst ixpk= 352, nxpk= 10, iat=1369,1841, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 120 TRP HB+ 121 ALA HN 2.80 (# 354:10 Unique 2.23, 3.07 A) &rst ixpk= 354, nxpk= 10, iat= -1,1841, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1821,1822, &end # # 120 TRP HZ3 121 ALA HN 5.50 (# 355:10 Unique 5.30, 5.38 A) &rst ixpk= 355, nxpk= 10, iat=1834,1841, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 120 TRP HA 121 ALA HN 2.80 (# 356:10 Unique 2.31, 2.38 A) &rst ixpk= 356, nxpk= 10, iat=1819,1841, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 121 ALA HA 121 ALA HN 4.50 (# 357:10 Unique 2.89, 2.90 A) &rst ixpk= 357, nxpk= 10, iat=1843,1841, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 121 ALA MB 121 ALA HN 3.50 (# 358:10 Unique 2.92, 3.44 A) &rst ixpk= 358, nxpk= 10, iat= -1,1841, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1845,1846,1847, &end # # 43 ILE HG1- 44 VAL HN 5.50 (# 366:10 Unique 3.78, 4.32 A) &rst ixpk= 366, nxpk= 10, iat= -1, 644, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 635, 636, &end # # 44 VAL MGY 44 VAL HN 3.50 (# 368:10 Unique 2.72, 4.10 A) &rst ixpk= 368, nxpk= 10, iat= -1, 644, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 650, 651, 652, 654, 655, 656, &end # # 0 AMB 10-2:369 44 VAL HN 3.50 (# 369:10 Single Ambig) &rst ixpk= 369, nxpk= 10, iat= -1, 644, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 631, 632, 633, 355, 356, 357, 359, 360, 361, 371, 372, 373, &end # # 0 AMB 10-2:370 44 VAL HN 4.50 (# 370:10 Single Ambig) &rst ixpk= 370, nxpk= 10, iat= -1, 644, r1= 1.30, r2= 1.80, r3= 5.88, r4= 6.38, igr1= 638, 639, 640,1641,1642, &end # # 108 LYS HN 109 ILE HN 3.50 (# 372:10 Unique 2.71, 2.78 A) &rst ixpk= 372, nxpk= 10, iat=1609,1631, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:373 109 ILE HN 2.80 (# 373:10 Single Ambig) &rst ixpk= 373, nxpk= 10, iat= -1,1631, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1=1641,1642,1613, &end # # 0 AMB 10-2:374 109 ILE HN 2.80 (# 374:10 Single Ambig) &rst ixpk= 374, nxpk= 10, iat= -1,1631, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1635,1614, &end # # 0 AMB 10-2:375 109 ILE HN 3.50 (# 375:10 Single Ambig) &rst ixpk= 375, nxpk= 10, iat= -1,1631, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 168, 169, 170, 172, 173, 174,1793,1794,1795,1797, 1798,1799,1793,1794,1795,1797,1798,1799, &end # # 109 ILE HG1- 109 ILE HN 3.50 (# 376:10 Unique 2.35, 3.12 A) &rst ixpk= 376, nxpk= 10, iat= -1,1631, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1641,1642, &end # # 109 ILE QD1 109 ILE HN 3.50 (# 377:10 Unique 3.68, 4.35 A) &rst ixpk= 377, nxpk= 10, iat= -1,1631, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1644,1645,1646, &end # # 110 LYS HN 109 ILE HN 3.50 (# 378:10 Unique 2.77, 2.80 A) &rst ixpk= 378, nxpk= 10, iat=1650,1631, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:379 109 ILE HN 3.50 (# 379:10 Single Ambig) &rst ixpk= 379, nxpk= 10, iat= -1,1631, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 168, 169, 170, 172, 173, 174, 650, 651, 652, 654, 655, 656, &end # # 0 AMB 10-2:380 109 ILE HN 3.50 (# 380:10 Single Ambig) &rst ixpk= 380, nxpk= 10, iat= -1,1631, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1633,1582, &end # # 44 VAL MGY 109 ILE HN 5.50 (# 381:10 Unique 3.99, 5.53 A) &rst ixpk= 381, nxpk= 10, iat= -1,1631, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 650, 651, 652, 654, 655, 656, &end # # 58 ASP HB+ 58 ASP HN 2.80 (# 384:10 Unique 2.45, 2.51 A) &rst ixpk= 384, nxpk= 10, iat= -1, 883, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 887, 888, &end # # 57 TYR HN 58 ASP HN 3.50 (# 385:10 Unique 2.84, 2.88 A) &rst ixpk= 385, nxpk= 10, iat= 862, 883, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:386 58 ASP HN 2.80 (# 386:10 Single Ambig) &rst ixpk= 386, nxpk= 10, iat= -1, 883, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 895, 870, 879, &end # # 55 ASP HA 58 ASP HN 5.50 (# 387:10 Unique 3.68, 3.72 A) &rst ixpk= 387, nxpk= 10, iat= 833, 883, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 58 ASP HA 58 ASP HN 2.80 (# 388:10 Unique 2.83, 2.84 A) &rst ixpk= 388, nxpk= 10, iat= 885, 883, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 57 TYR HA 58 ASP HN 4.50 (# 389:10 Unique 3.62, 3.63 A) &rst ixpk= 389, nxpk= 10, iat= 864, 883, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 57 TYR HB3 58 ASP HN 3.50 (# 390:10 Unique 2.53, 2.61 A) &rst ixpk= 390, nxpk= 10, iat= 867, 883, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 57 TYR HB2 58 ASP HN 4.50 (# 391:10 Unique 3.93, 3.99 A) &rst ixpk= 391, nxpk= 10, iat= 866, 883, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 58 ASP HB- 58 ASP HN 3.50 (# 392:10 Unique 2.45, 2.51 A) &rst ixpk= 392, nxpk= 10, iat= -1, 883, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 887, 888, &end # # 0 AMB 10-2:393 58 ASP HN 4.50 (# 393:10 Single Ambig) &rst ixpk= 393, nxpk= 10, iat= -1, 883, r1= 1.30, r2= 1.80, r3= 5.88, r4= 6.38, igr1= 825, 826, 827, 902, 903, &end # # 45 ARG HE 44 VAL HN 4.50 (# 394:10 Unique 3.30, 3.58 A) &rst ixpk= 394, nxpk= 10, iat= 673, 644, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 43 ILE HA 44 VAL HN 2.80 (# 395:10 Unique 2.24, 2.28 A) &rst ixpk= 395, nxpk= 10, iat= 627, 644, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 10-2:397 44 VAL HN 2.80 (# 397:10 Single Ambig) &rst ixpk= 397, nxpk= 10, iat= -1, 644, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 648, 629, &end # # 0 AMB 10-2:398 44 VAL HN 3.50 (# 398:10 Single Ambig) &rst ixpk= 398, nxpk= 10, iat= -1, 644, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 164, 152, &end # # 0 AMB 10-2:399 44 VAL HN 3.50 (# 399:10 Single Ambig) &rst ixpk= 399, nxpk= 10, iat= -1, 644, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 650, 651, 652, 654, 655, 656, 168, 169, 170, 172, 173, 174, &end # # 20 PHE HB- 21 LYS HN 3.50 (# 400:10 Unique 2.37, 3.11 A) &rst ixpk= 400, nxpk= 10, iat= -1, 287, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 271, 272, &end # # 20 PHE HA 21 LYS HN 2.80 (# 402:10 Unique 2.46, 2.48 A) &rst ixpk= 402, nxpk= 10, iat= 269, 287, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 20 PHE HB+ 21 LYS HN 4.50 (# 403:10 Unique 2.37, 3.11 A) &rst ixpk= 403, nxpk= 10, iat= -1, 287, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 271, 272, &end # # 21 LYS HB2 21 LYS HN 3.50 (# 405:10 Unique 2.45, 2.59 A) &rst ixpk= 405, nxpk= 10, iat= 291, 287, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 79 ILE HB 21 LYS HN 5.50 (# 407:10 Unique 5.38, 5.43 A) &rst ixpk= 407, nxpk= 10, iat=1171, 287, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 21 LYS HB3 21 LYS HN 4.50 (# 408:10 Unique 3.64, 3.68 A) &rst ixpk= 408, nxpk= 10, iat= 292, 287, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 39 GLU HG+ 39 GLU HN 3.50 (# 409:10 Unique 2.58, 3.26 A) &rst ixpk= 409, nxpk= 10, iat= -1, 562, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 569, 570, &end # # 0 AMB 10-2:412 39 GLU HN 3.50 (# 412:10 Single Ambig) &rst ixpk= 412, nxpk= 10, iat= -1, 562, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 564, 443, &end # # 0 AMB 10-2:413 39 GLU HN 2.80 (# 413:10 Single Ambig) &rst ixpk= 413, nxpk= 10, iat= -1, 562, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 554, 544, &end # # 39 GLU HB+ 39 GLU HN 3.50 (# 414:10 Unique 2.40, 3.04 A) &rst ixpk= 414, nxpk= 10, iat= -1, 562, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 566, 567, &end # # 39 GLU HB- 39 GLU HN 3.50 (# 415:10 Unique 2.40, 3.04 A) &rst ixpk= 415, nxpk= 10, iat= -1, 562, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 566, 567, &end # # 38 ALA MB 39 GLU HN 4.50 (# 416:10 Unique 4.20, 4.49 A) &rst ixpk= 416, nxpk= 10, iat= -1, 562, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 556, 557, 558, &end # # 0 AMB 10-2:417 110 LYS HN 3.50 (# 417:10 Single Ambig) &rst ixpk= 417, nxpk= 10, iat= -1,1650, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1=1793,1794,1795,1797,1798,1799,1793,1794,1795,1797, 1798,1799, &end # # 111 ALA HN 110 LYS HN 3.50 (# 418:10 Unique 2.76, 2.79 A) &rst ixpk= 418, nxpk= 10, iat=1672,1650, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 107 GLU HA 110 LYS HN 4.50 (# 419:10 Unique 3.61, 3.80 A) &rst ixpk= 419, nxpk= 10, iat=1596,1650, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 110 LYS HA 110 LYS HN 3.50 (# 420:10 Unique 2.84, 2.86 A) &rst ixpk= 420, nxpk= 10, iat=1652,1650, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:421 110 LYS HN 4.50 (# 421:10 Single Ambig) &rst ixpk= 421, nxpk= 10, iat= -1,1650, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1582,1633, &end # # 110 LYS HB+ 110 LYS HN 2.80 (# 422:10 Unique 2.37, 3.03 A) &rst ixpk= 422, nxpk= 10, iat= -1,1650, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1654,1655, &end # # 110 LYS HB- 110 LYS HN 2.80 (# 423:10 Unique 2.37, 3.03 A) &rst ixpk= 423, nxpk= 10, iat= -1,1650, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1654,1655, &end # # 0 AMB 10-2:424 110 LYS HN 2.80 (# 424:10 Single Ambig) &rst ixpk= 424, nxpk= 10, iat= -1,1650, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1=1657,1658,1635, &end # # 109 ILE HN 110 LYS HN 3.50 (# 425:10 Unique 2.77, 2.80 A) &rst ixpk= 425, nxpk= 10, iat=1631,1650, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 110 LYS HG- 110 LYS HN 3.50 (# 428:10 Unique 2.43, 3.07 A) &rst ixpk= 428, nxpk= 10, iat= -1,1650, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1657,1658, &end # # 58 ASP HB- 59 LYS HN 3.50 (# 429:10 Unique 2.51, 3.21 A) &rst ixpk= 429, nxpk= 10, iat= -1, 895, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 887, 888, &end # # 60 VAL HN 59 LYS HN 3.50 (# 430:10 Unique 2.81, 2.83 A) &rst ixpk= 430, nxpk= 10, iat= 917, 895, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 58 ASP HB+ 59 LYS HN 3.50 (# 431:10 Unique 2.51, 3.21 A) &rst ixpk= 431, nxpk= 10, iat= -1, 895, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 887, 888, &end # # 19 VAL MG2 19 VAL HN 3.50 (# 432:10 Unique 2.28, 3.84 A) &rst ixpk= 432, nxpk= 10, iat= -1, 251, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 261, 262, 263, &end # # 19 VAL MG1 19 VAL HN 4.50 (# 433:10 Unique 4.44, 4.75 A) &rst ixpk= 433, nxpk= 10, iat= -1, 251, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 257, 258, 259, &end # # 19 VAL HA 19 VAL HN 4.50 (# 435:10 Unique 2.91, 2.92 A) &rst ixpk= 435, nxpk= 10, iat= 253, 251, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 19 VAL HB 19 VAL HN 3.50 (# 438:10 Unique 2.47, 2.81 A) &rst ixpk= 438, nxpk= 10, iat= 255, 251, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 58 ASP HN 59 LYS HN 3.50 (# 439:10 Unique 2.80, 2.82 A) &rst ixpk= 439, nxpk= 10, iat= 883, 895, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:441 59 LYS HN 2.80 (# 441:10 Single Ambig) &rst ixpk= 441, nxpk= 10, iat= -1, 895, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 897, 885, &end # # 59 LYS HB+ 59 LYS HN 2.80 (# 442:10 Unique 2.32, 2.47 A) &rst ixpk= 442, nxpk= 10, iat= -1, 895, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 899, 900, &end # # 0 AMB 10-2:443 59 LYS HN 4.50 (# 443:10 Single Ambig) &rst ixpk= 443, nxpk= 10, iat= -1, 895, r1= 1.30, r2= 1.80, r3= 5.88, r4= 6.38, igr1= 902, 903, 825, 826, 827, &end # # 6 LEU HN 7 ALA HN 3.50 (# 444:10 Unique 2.88, 2.91 A) &rst ixpk= 444, nxpk= 10, iat= 69, 88, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:446 7 ALA HN 3.50 (# 446:10 Single Ambig) &rst ixpk= 446, nxpk= 10, iat= -1, 88, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 98, 117, &end # # 5 ASP HA 7 ALA HN 4.50 (# 447:10 Unique 4.31, 4.33 A) &rst ixpk= 447, nxpk= 10, iat= 59, 88, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 7 ALA HA 7 ALA HN 2.80 (# 448:10 Unique 2.83, 2.86 A) &rst ixpk= 448, nxpk= 10, iat= 90, 88, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 6 LEU HA 7 ALA HN 5.50 (# 449:10 Unique 3.55, 3.57 A) &rst ixpk= 449, nxpk= 10, iat= 71, 88, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:450 7 ALA HN 3.50 (# 450:10 Single Ambig) &rst ixpk= 450, nxpk= 10, iat= -1, 88, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 73, 102, 103, &end # # 0 AMB 10-2:451 7 ALA HN 4.50 (# 451:10 Single Ambig) &rst ixpk= 451, nxpk= 10, iat= -1, 88, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 127, 128, 598, 599, &end # # 7 ALA MB 7 ALA HN 2.80 (# 452:10 Unique 2.48, 2.88 A) &rst ixpk= 452, nxpk= 10, iat= -1, 88, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 92, 93, 94, &end # # 6 LEU HB3 7 ALA HN 4.50 (# 453:10 Unique 3.70, 3.81 A) &rst ixpk= 453, nxpk= 10, iat= 74, 88, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 42 GLU HB- 42 GLU HN 3.50 (# 454:10 Unique 2.33, 3.09 A) &rst ixpk= 454, nxpk= 10, iat= -1, 610, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 614, 615, &end # # 0 AMB 10-2:455 42 GLU HN 5.50 (# 455:10 Single Ambig) &rst ixpk= 455, nxpk= 10, iat= -1, 610, r1= 1.30, r2= 1.80, r3= 9.14, r4= 9.64, igr1= 631, 632, 633,1556,1557,1558,1563,1564,1565, 355, 356, 357, 359, 360, 361, 78, 79, 80, 82, 83, 84, &end # # 42 GLU HA 42 GLU HN 3.50 (# 457:10 Unique 2.98, 2.98 A) &rst ixpk= 457, nxpk= 10, iat= 612, 610, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 41 LYS HA 42 GLU HN 2.80 (# 458:10 Unique 2.46, 2.48 A) &rst ixpk= 458, nxpk= 10, iat= 590, 610, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 42 GLU HG+ 42 GLU HN 4.50 (# 459:10 Unique 3.94, 4.27 A) &rst ixpk= 459, nxpk= 10, iat= -1, 610, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 617, 618, &end # # 0 AMB 10-2:460 42 GLU HN 2.80 (# 460:10 Single Ambig) &rst ixpk= 460, nxpk= 10, iat= -1, 610, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 614, 615, 592, 593, &end # # 8 LEU MDX 5 ASP HN 5.50 (# 462:10 Unique 2.24, 4.53 A) &rst ixpk= 462, nxpk= 10, iat= -1, 57, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 107, 108, 109, 111, 112, 113, &end # # 5 ASP HA 5 ASP HN 3.50 (# 463:10 Unique 2.93, 2.94 A) &rst ixpk= 463, nxpk= 10, iat= 59, 57, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 4 ALA HA 5 ASP HN 2.80 (# 464:10 Unique 2.39, 2.60 A) &rst ixpk= 464, nxpk= 10, iat= 49, 57, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 5 ASP HB+ 5 ASP HN 3.50 (# 465:10 Unique 2.77, 3.11 A) &rst ixpk= 465, nxpk= 10, iat= -1, 57, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 61, 62, &end # # 5 ASP HB- 5 ASP HN 3.50 (# 466:10 Unique 2.77, 3.11 A) &rst ixpk= 466, nxpk= 10, iat= -1, 57, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 61, 62, &end # # 4 ALA MB 5 ASP HN 2.80 (# 467:10 Unique 2.12, 3.17 A) &rst ixpk= 467, nxpk= 10, iat= -1, 57, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 51, 52, 53, &end # # 2 ALA HA 3 VAL HN 2.80 (# 472:10 Unique 2.34, 2.47 A) &rst ixpk= 472, nxpk= 10, iat= 23, 31, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 3 VAL HA 3 VAL HN 3.50 (# 473:10 Unique 2.85, 2.90 A) &rst ixpk= 473, nxpk= 10, iat= 33, 31, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 3 VAL HB 3 VAL HN 3.50 (# 474:10 Unique 2.46, 2.63 A) &rst ixpk= 474, nxpk= 10, iat= 35, 31, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 2 ALA MB 3 VAL HN 3.50 (# 475:10 Unique 2.19, 3.28 A) &rst ixpk= 475, nxpk= 10, iat= -1, 31, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 25, 26, 27, &end # # 0 AMB 10-2:476 3 VAL HN 2.80 (# 476:10 Single Ambig) &rst ixpk= 476, nxpk= 10, iat= -1, 31, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 37, 38, 39, 41, 42, 43, 37, 38, 39, 41, 42, 43, &end # # 0 AMB 10-2:478 101 GLN HN 3.50 (# 478:10 Single Ambig) &rst ixpk= 478, nxpk= 10, iat= -1,1506, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1508,1525, &end # # 101 GLN HG+ 101 GLN HN 4.50 (# 479:10 Unique 2.65, 3.37 A) &rst ixpk= 479, nxpk= 10, iat= -1,1506, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1513,1514, &end # # 101 GLN HB- 101 GLN HN 2.80 (# 480:10 Unique 2.33, 3.01 A) &rst ixpk= 480, nxpk= 10, iat= -1,1506, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1510,1511, &end # # 0 AMB 10-2:481 101 GLN HN 2.80 (# 481:10 Single Ambig) &rst ixpk= 481, nxpk= 10, iat= -1,1506, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 355, 356, 357, 359, 360, 361,1500,1501,1502, &end # # 100 ALA HA 101 GLN HN 2.80 (# 482:10 Unique 2.37, 2.44 A) &rst ixpk= 482, nxpk= 10, iat=1498,1506, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 101 GLN HG- 101 GLN HN 4.50 (# 483:10 Unique 2.65, 3.37 A) &rst ixpk= 483, nxpk= 10, iat= -1,1506, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1513,1514, &end # # 101 GLN HB+ 101 GLN HN 3.50 (# 484:10 Unique 2.33, 3.01 A) &rst ixpk= 484, nxpk= 10, iat= -1,1506, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1510,1511, &end # # 118 VAL MGX 119 THR HN 3.50 (# 486:10 Unique 2.36, 4.30 A) &rst ixpk= 486, nxpk= 10, iat= -1,1803, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1793,1794,1795,1797,1798,1799, &end # # 89 HIS HA 119 THR HN 3.50 (# 487:10 Unique 2.24, 2.31 A) &rst ixpk= 487, nxpk= 10, iat=1336,1803, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 118 VAL HA 119 THR HN 2.80 (# 488:10 Unique 2.32, 2.40 A) &rst ixpk= 488, nxpk= 10, iat=1789,1803, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 119 THR HA 119 THR HN 4.50 (# 489:10 Unique 2.92, 2.94 A) &rst ixpk= 489, nxpk= 10, iat=1805,1803, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:490 119 THR HN 3.50 (# 490:10 Single Ambig) &rst ixpk= 490, nxpk= 10, iat= -1,1803, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1586,1587,1588,1809,1810,1811, &end # # 65 GLN HN 64 MET HN 3.50 (# 491:10 Unique 2.84, 2.90 A) &rst ixpk= 491, nxpk= 10, iat= 980, 963, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 64 MET HG- 64 MET HN 3.50 (# 492:10 Unique 2.17, 2.92 A) &rst ixpk= 492, nxpk= 10, iat= -1, 963, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 970, 971, &end # # 63 ASP HN 64 MET HN 3.50 (# 494:10 Unique 2.60, 2.64 A) &rst ixpk= 494, nxpk= 10, iat= 951, 963, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 64 MET HA 64 MET HN 3.50 (# 495:10 Unique 2.82, 2.84 A) &rst ixpk= 495, nxpk= 10, iat= 965, 963, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 61 SER HA 64 MET HN 4.50 (# 496:10 Unique 2.97, 3.22 A) &rst ixpk= 496, nxpk= 10, iat= 935, 963, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 63 ASP HB3 64 MET HN 3.50 (# 497:10 Unique 2.50, 2.59 A) &rst ixpk= 497, nxpk= 10, iat= 956, 963, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 64 MET HG+ 64 MET HN 2.80 (# 498:10 Unique 2.17, 2.92 A) &rst ixpk= 498, nxpk= 10, iat= -1, 963, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 970, 971, &end # # 64 MET HB2 64 MET HN 3.50 (# 499:10 Unique 2.48, 2.54 A) &rst ixpk= 499, nxpk= 10, iat= 967, 963, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 64 MET ME 64 MET HN 4.50 (# 500:10 Unique 3.00, 3.81 A) &rst ixpk= 500, nxpk= 10, iat= -1, 963, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 974, 975, 976, &end # # 63 ASP HA 64 MET HN 4.50 (# 501:10 Unique 3.58, 3.61 A) &rst ixpk= 501, nxpk= 10, iat= 953, 963, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:502 64 MET HN 4.50 (# 502:10 Single Ambig) &rst ixpk= 502, nxpk= 10, iat= -1, 963, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 923, 924, 925, 927, 928, 929, 378, 379, 380, 414, 415, 416, 418, 419, 420, &end # # 77 GLY HN 22 TYR HN 4.50 (# 503:10 Unique 3.09, 3.18 A) &rst ixpk= 503, nxpk= 10, iat=1136, 309, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 21 LYS HA 22 TYR HN 2.80 (# 504:10 Unique 2.38, 2.42 A) &rst ixpk= 504, nxpk= 10, iat= 289, 309, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 22 TYR HE 22 TYR HN 5.50 (# 506:10 Unique 5.23, 6.17 A) &rst ixpk= 506, nxpk= 10, iat= -1, 309, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 319, 324, &end # # 22 TYR HA 22 TYR HN 4.50 (# 507:10 Unique 2.91, 2.93 A) &rst ixpk= 507, nxpk= 10, iat= 311, 309, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 21 LYS HB3 22 TYR HN 4.50 (# 509:10 Unique 2.34, 2.41 A) &rst ixpk= 509, nxpk= 10, iat= 292, 309, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 65 GLN HB2 66 LYS HN 4.50 (# 512:10 Unique 2.87, 2.98 A) &rst ixpk= 512, nxpk= 10, iat= 984, 997, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 66 LYS HB+ 66 LYS HN 2.80 (# 513:10 Unique 2.25, 2.44 A) &rst ixpk= 513, nxpk= 10, iat= -1, 997, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1001,1002, &end # # 0 AMB 10-2:514 66 LYS HN 4.50 (# 514:10 Single Ambig) &rst ixpk= 514, nxpk= 10, iat= -1, 997, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1004,1005,1007,1008, &end # # 65 GLN HN 66 LYS HN 3.50 (# 515:10 Unique 2.70, 2.73 A) &rst ixpk= 515, nxpk= 10, iat= 980, 997, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 67 GLN HN 66 LYS HN 3.50 (# 516:10 Unique 2.69, 2.73 A) &rst ixpk= 516, nxpk= 10, iat=1019, 997, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 63 ASP HA 66 LYS HN 5.50 (# 517:10 Unique 3.05, 3.32 A) &rst ixpk= 517, nxpk= 10, iat= 953, 997, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:518 66 LYS HN 4.50 (# 518:10 Single Ambig) &rst ixpk= 518, nxpk= 10, iat= -1, 997, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 982, 965, &end # # 66 LYS HA 66 LYS HN 3.50 (# 519:10 Unique 2.86, 2.87 A) &rst ixpk= 519, nxpk= 10, iat= 999, 997, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 65 GLN HB3 66 LYS HN 4.50 (# 520:10 Unique 3.70, 3.75 A) &rst ixpk= 520, nxpk= 10, iat= 985, 997, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 66 LYS HG- 66 LYS HN 4.50 (# 521:10 Unique 4.37, 4.47 A) &rst ixpk= 521, nxpk= 10, iat= -1, 997, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1004,1005, &end # # 103 ALA HN 104 ILE HN 3.50 (# 522:10 Unique 2.72, 2.75 A) &rst ixpk= 522, nxpk= 10, iat=1540,1550, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:524 104 ILE HN 5.50 (# 524:10 Single Ambig) &rst ixpk= 524, nxpk= 10, iat= -1,1550, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1594,1609,1834,1832, &end # # 0 AMB 10-2:525 104 ILE HN 4.50 (# 525:10 Single Ambig) &rst ixpk= 525, nxpk= 10, iat= -1,1550, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1525,1508, &end # # 104 ILE HA 104 ILE HN 3.50 (# 526:10 Unique 2.87, 2.87 A) &rst ixpk= 526, nxpk= 10, iat=1552,1550, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:527 104 ILE HN 2.80 (# 527:10 Single Ambig) &rst ixpk= 527, nxpk= 10, iat= -1,1550, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1=1554,1510,1511, &end # # 104 ILE HG1+ 104 ILE HN 3.50 (# 528:10 Unique 2.06, 2.75 A) &rst ixpk= 528, nxpk= 10, iat= -1,1550, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1560,1561, &end # # 0 AMB 10-2:529 104 ILE HN 3.50 (# 529:10 Single Ambig) &rst ixpk= 529, nxpk= 10, iat= -1,1550, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1=1563,1564,1565, 355, 356, 357, 359, 360, 361,1556, 1557,1558, &end # # 105 SER HN 104 ILE HN 3.50 (# 530:10 Unique 2.56, 2.64 A) &rst ixpk= 530, nxpk= 10, iat=1569,1550, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 104 ILE HG1- 104 ILE HN 3.50 (# 531:10 Unique 2.06, 2.75 A) &rst ixpk= 531, nxpk= 10, iat= -1,1550, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1560,1561, &end # # 103 ALA MB 104 ILE HN 3.50 (# 532:10 Unique 2.66, 3.51 A) &rst ixpk= 532, nxpk= 10, iat= -1,1550, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1544,1545,1546, &end # # 72 GLU HB+ 72 GLU HN 4.50 (# 534:10 Unique 2.73, 3.13 A) &rst ixpk= 534, nxpk= 10, iat= -1,1077, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1081,1082, &end # # 71 CYS HA 72 GLU HN 2.80 (# 536:10 Unique 2.40, 2.41 A) &rst ixpk= 536, nxpk= 10, iat=1068,1077, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 71 CYS HB2 72 GLU HN 4.50 (# 538:10 Unique 3.47, 3.53 A) &rst ixpk= 538, nxpk= 10, iat=1070,1077, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 71 CYS HB3 72 GLU HN 3.50 (# 539:10 Unique 2.41, 2.45 A) &rst ixpk= 539, nxpk= 10, iat=1071,1077, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 72 GLU HB- 72 GLU HN 3.50 (# 540:10 Unique 2.73, 3.13 A) &rst ixpk= 540, nxpk= 10, iat= -1,1077, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1081,1082, &end # # 0 AMB 10-2:541 72 GLU HN 3.50 (# 541:10 Single Ambig) &rst ixpk= 541, nxpk= 10, iat= -1,1077, r1= 1.30, r2= 1.80, r3= 5.22, r4= 5.72, igr1= 378, 379, 380, 391, 392, 414, 415, 416, 418, 419, 420, &end # # 26 ARG HN 72 GLU HN 3.50 (# 542:10 Unique 2.82, 2.90 A) &rst ixpk= 542, nxpk= 10, iat= 384,1077, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:543 72 GLU HN 3.50 (# 543:10 Single Ambig) &rst ixpk= 543, nxpk= 10, iat= -1,1077, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1084,1085,1084,1085, &end # # 122 ASN HN 123 ASP HN 5.50 (# 544:10 Unique 2.43, 2.84 A) &rst ixpk= 544, nxpk= 10, iat=1851,1865, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 122 ASN HA 123 ASP HN 3.50 (# 547:10 Unique 2.83, 3.19 A) &rst ixpk= 547, nxpk= 10, iat=1853,1865, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 123 ASP HA 123 ASP HN 3.50 (# 548:10 Unique 2.80, 2.88 A) &rst ixpk= 548, nxpk= 10, iat=1867,1865, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 123 ASP HB+ 123 ASP HN 3.50 (# 549:10 Unique 2.42, 2.87 A) &rst ixpk= 549, nxpk= 10, iat= -1,1865, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1869,1870, &end # # 121 ALA MB 123 ASP HN 4.50 (# 550:10 Unique 2.76, 3.64 A) &rst ixpk= 550, nxpk= 10, iat= -1,1865, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1845,1846,1847, &end # # 0 AMB 10-2:551 57 TYR HN 4.50 (# 551:10 Single Ambig) &rst ixpk= 551, nxpk= 10, iat= -1, 862, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 895, 870, 879, 751, &end # # 54 ALA HA 57 TYR HN 4.50 (# 552:10 Unique 3.22, 3.32 A) &rst ixpk= 552, nxpk= 10, iat= 823, 862, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 56 ILE HG1- 57 TYR HN 5.50 (# 553:10 Unique 2.65, 3.12 A) &rst ixpk= 553, nxpk= 10, iat= -1, 862, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 853, 854, &end # # 0 AMB 10-2:554 57 TYR HN 3.50 (# 554:10 Single Ambig) &rst ixpk= 554, nxpk= 10, iat= -1, 862, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 864, 806, &end # # 122 ASN HN 123 ASP HN 4.50 (# 555:10 Unique 2.43, 2.84 A) &rst ixpk= 555, nxpk= 10, iat=1851,1865, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 123 ASP HA 123 ASP HN 4.50 (# 557:10 Unique 2.80, 2.88 A) &rst ixpk= 557, nxpk= 10, iat=1867,1865, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 122 ASN HA 123 ASP HN 3.50 (# 558:10 Unique 2.83, 3.19 A) &rst ixpk= 558, nxpk= 10, iat=1853,1865, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:559 123 ASP HN 4.50 (# 559:10 Single Ambig) &rst ixpk= 559, nxpk= 10, iat= -1,1865, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1855,1856,1371,1372, &end # # 123 ASP HB+ 123 ASP HN 3.50 (# 560:10 Unique 2.42, 2.87 A) &rst ixpk= 560, nxpk= 10, iat= -1,1865, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1869,1870, &end # # 121 ALA MB 123 ASP HN 3.50 (# 561:10 Unique 2.76, 3.64 A) &rst ixpk= 561, nxpk= 10, iat= -1,1865, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1845,1846,1847, &end # # 61 SER HN 60 VAL HN 3.50 (# 562:10 Unique 2.70, 2.75 A) &rst ixpk= 562, nxpk= 10, iat= 933, 917, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 59 LYS HN 60 VAL HN 3.50 (# 564:10 Unique 2.81, 2.83 A) &rst ixpk= 564, nxpk= 10, iat= 895, 917, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:565 60 VAL HN 4.50 (# 565:10 Single Ambig) &rst ixpk= 565, nxpk= 10, iat= -1, 917, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 897, 885, 935, &end # # 0 AMB 10-2:566 60 VAL HN 3.50 (# 566:10 Single Ambig) &rst ixpk= 566, nxpk= 10, iat= -1, 917, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 919, 864, &end # # 59 LYS HB+ 60 VAL HN 2.80 (# 567:10 Unique 2.53, 3.25 A) &rst ixpk= 567, nxpk= 10, iat= -1, 917, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 899, 900, &end # # 60 VAL HB 60 VAL HN 3.50 (# 568:10 Unique 2.40, 2.44 A) &rst ixpk= 568, nxpk= 10, iat= 921, 917, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 59 LYS HG+ 60 VAL HN 4.50 (# 569:10 Unique 3.35, 3.82 A) &rst ixpk= 569, nxpk= 10, iat= -1, 917, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 902, 903, &end # # 60 VAL MGY 60 VAL HN 2.80 (# 570:10 Unique 2.17, 3.79 A) &rst ixpk= 570, nxpk= 10, iat= -1, 917, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 923, 924, 925, 927, 928, 929, &end # # 60 VAL MGX 60 VAL HN 3.50 (# 571:10 Unique 2.17, 3.79 A) &rst ixpk= 571, nxpk= 10, iat= -1, 917, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 923, 924, 925, 927, 928, 929, &end # # 0 AMB 10-2:572 60 VAL HN 5.50 (# 572:10 Single Ambig) &rst ixpk= 572, nxpk= 10, iat= -1, 917, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 371, 372, 373, 336, 337, 338, 340, 341, 342, 856, 857, 858, &end # # 57 TYR HB3 57 TYR HN 3.50 (# 573:10 Unique 2.42, 2.47 A) &rst ixpk= 573, nxpk= 10, iat= 867, 862, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 58 ASP HN 57 TYR HN 3.50 (# 574:10 Unique 2.84, 2.88 A) &rst ixpk= 574, nxpk= 10, iat= 883, 862, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:576 57 TYR HN 2.80 (# 576:10 Single Ambig) &rst ixpk= 576, nxpk= 10, iat= -1, 862, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 843, 831, &end # # 57 TYR HB2 57 TYR HN 2.80 (# 577:10 Unique 2.62, 2.65 A) &rst ixpk= 577, nxpk= 10, iat= 866, 862, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 10-2:578 57 TYR HN 3.50 (# 578:10 Single Ambig) &rst ixpk= 578, nxpk= 10, iat= -1, 862, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 847, 334,1096,1097, &end # # 0 AMB 10-2:579 57 TYR HN 3.50 (# 579:10 Single Ambig) &rst ixpk= 579, nxpk= 10, iat= -1, 862, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 336, 337, 338, 340, 341, 342, 336, 337, 338, 340, 341, 342, &end # # 123 ASP HN 122 ASN HN 4.50 (# 580:10 Unique 2.43, 2.84 A) &rst ixpk= 580, nxpk= 10, iat=1865,1851, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 121 ALA HA 122 ASN HN 2.80 (# 582:10 Unique 2.23, 2.26 A) &rst ixpk= 582, nxpk= 10, iat=1843,1851, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 122 ASN HB+ 122 ASN HN 3.50 (# 583:10 Unique 2.40, 2.63 A) &rst ixpk= 583, nxpk= 10, iat= -1,1851, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1855,1856, &end # # 122 ASN HB- 122 ASN HN 3.50 (# 584:10 Unique 2.40, 2.63 A) &rst ixpk= 584, nxpk= 10, iat= -1,1851, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1855,1856, &end # # 121 ALA MB 122 ASN HN 3.50 (# 585:10 Unique 2.93, 3.74 A) &rst ixpk= 585, nxpk= 10, iat= -1,1851, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1845,1846,1847, &end # # 122 ASN HA 122 ASN HN 4.50 (# 586:10 Unique 2.89, 2.92 A) &rst ixpk= 586, nxpk= 10, iat=1853,1851, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 112 LYS HN 113 TYR HN 2.80 (# 588:10 Unique 2.44, 2.59 A) &rst ixpk= 588, nxpk= 10, iat=1682,1704, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 112 LYS HB+ 113 TYR HN 3.50 (# 589:10 Unique 2.44, 3.43 A) &rst ixpk= 589, nxpk= 10, iat= -1,1704, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1686,1687, &end # # 0 AMB 10-2:590 113 TYR HN 4.50 (# 590:10 Single Ambig) &rst ixpk= 590, nxpk= 10, iat= -1,1704, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1726,1727,1684, &end # # 114 PRO HG+ 113 TYR HN 4.50 (# 591:10 Unique 4.45, 4.97 A) &rst ixpk= 591, nxpk= 10, iat= -1,1704, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1729,1730, &end # # 112 LYS HB- 113 TYR HN 4.50 (# 592:10 Unique 2.44, 3.43 A) &rst ixpk= 592, nxpk= 10, iat= -1,1704, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1686,1687, &end # # 79 ILE HA 80 SER HN 2.80 (# 593:10 Unique 2.20, 2.26 A) &rst ixpk= 593, nxpk= 10, iat=1169,1186, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 80 SER HB- 80 SER HN 4.50 (# 594:10 Unique 2.87, 3.48 A) &rst ixpk= 594, nxpk= 10, iat= -1,1186, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1190,1191, &end # # 0 AMB 10-2:595 80 SER HN 5.50 (# 595:10 Single Ambig) &rst ixpk= 595, nxpk= 10, iat= -1,1186, r1= 1.30, r2= 1.80, r3= 8.07, r4= 8.57, igr1=1321,1322,1323,1171,1357,1358,1359,1361,1362,1363, &end # # 0 AMB 10-2:596 80 SER HN 3.50 (# 596:10 Single Ambig) &rst ixpk= 596, nxpk= 10, iat= -1,1186, r1= 1.30, r2= 1.80, r3= 4.58, r4= 5.08, igr1=1173,1174,1175,1177,1178, &end # # 80 SER HB+ 80 SER HN 3.50 (# 597:10 Unique 2.87, 3.48 A) &rst ixpk= 597, nxpk= 10, iat= -1,1186, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1190,1191, &end # # 113 TYR HN 112 LYS HN 2.80 (# 599:10 Unique 2.44, 2.59 A) &rst ixpk= 599, nxpk= 10, iat=1704,1682, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 112 LYS HB+ 112 LYS HN 3.50 (# 601:10 Unique 2.33, 2.81 A) &rst ixpk= 601, nxpk= 10, iat= -1,1682, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1686,1687, &end # # 112 LYS HB- 112 LYS HN 2.80 (# 602:10 Unique 2.33, 2.81 A) &rst ixpk= 602, nxpk= 10, iat= -1,1682, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1686,1687, &end # # 111 ALA MB 112 LYS HN 3.50 (# 603:10 Unique 2.53, 3.46 A) &rst ixpk= 603, nxpk= 10, iat= -1,1682, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1676,1677,1678, &end # # 111 ALA HN 112 LYS HN 3.50 (# 604:10 Unique 2.78, 2.82 A) &rst ixpk= 604, nxpk= 10, iat=1672,1682, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:605 112 LYS HN 3.50 (# 605:10 Single Ambig) &rst ixpk= 605, nxpk= 10, iat= -1,1682, r1= 1.30, r2= 1.80, r3= 4.58, r4= 5.08, igr1=1684,1726,1727,1674,1611, &end # # 112 LYS HG+ 112 LYS HN 4.00 (# 606:10 Unique 2.29, 3.72 A) &rst ixpk= 606, nxpk= 10, iat= -1,1682, r1= 1.30, r2= 1.80, r3= 4.5, r4= 5.0, igr1=1689,1690, &end # # 68 GLY HA- 69 CYS HN 4.50 (# 612:10 Unique 3.20, 3.33 A) &rst ixpk= 612, nxpk= 10, iat= -1,1043, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1038,1039, &end # # 69 CYS HB2 69 CYS HN 3.50 (# 613:10 Unique 2.31, 2.46 A) &rst ixpk= 613, nxpk= 10, iat=1047,1043, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 64 MET HB3 69 CYS HN 4.50 (# 614:10 Unique 3.93, 4.00 A) &rst ixpk= 614, nxpk= 10, iat= 968,1043, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 69 CYS HA 69 CYS HN 4.50 (# 616:10 Unique 2.82, 2.85 A) &rst ixpk= 616, nxpk= 10, iat=1045,1043, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:617 69 CYS HN 3.50 (# 617:10 Single Ambig) &rst ixpk= 617, nxpk= 10, iat= -1,1043, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 982, 965, &end # # 68 GLY HA+ 69 CYS HN 4.50 (# 618:10 Unique 3.20, 3.33 A) &rst ixpk= 618, nxpk= 10, iat= -1,1043, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1038,1039, &end # # 69 CYS HB3 69 CYS HN 4.50 (# 619:10 Unique 3.50, 3.52 A) &rst ixpk= 619, nxpk= 10, iat=1048,1043, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 110 LYS HB+ 111 ALA HN 3.50 (# 620:10 Unique 2.67, 3.22 A) &rst ixpk= 620, nxpk= 10, iat= -1,1672, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1654,1655, &end # # 0 AMB 10-2:621 111 ALA HN 4.50 (# 621:10 Single Ambig) &rst ixpk= 621, nxpk= 10, iat= -1,1672, r1= 1.30, r2= 1.80, r3= 6.71, r4= 7.21, igr1=1657,1658,1686,1687,1614,1660,1661,1619,1620,1616, 1617, &end # # 110 LYS HN 111 ALA HN 3.50 (# 622:10 Unique 2.76, 2.79 A) &rst ixpk= 622, nxpk= 10, iat=1650,1672, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 112 LYS HN 111 ALA HN 3.50 (# 623:10 Unique 2.78, 2.82 A) &rst ixpk= 623, nxpk= 10, iat=1682,1672, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:625 111 ALA HN 2.80 (# 625:10 Single Ambig) &rst ixpk= 625, nxpk= 10, iat= -1,1672, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1674,1611, &end # # 110 LYS HB- 111 ALA HN 3.50 (# 626:10 Unique 2.67, 3.22 A) &rst ixpk= 626, nxpk= 10, iat= -1,1672, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1654,1655, &end # # 111 ALA MB 111 ALA HN 2.80 (# 627:10 Unique 2.50, 2.89 A) &rst ixpk= 627, nxpk= 10, iat= -1,1672, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1=1676,1677,1678, &end # # 0 AMB 10-2:628 41 LYS HN 4.50 (# 628:10 Single Ambig) &rst ixpk= 628, nxpk= 10, iat= -1, 588, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 426, 386, &end # # 50 ALA MB 52 TYR HN 3.50 (# 629:10 Unique 3.20, 4.12 A) &rst ixpk= 629, nxpk= 10, iat= -1, 783, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 762, 763, 764, &end # # 52 TYR HD 52 TYR HN 3.50 (# 631:10 Unique 3.16, 3.66 A) &rst ixpk= 631, nxpk= 10, iat= -1, 783, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 791, 800, &end # # 50 ALA HA 52 TYR HN 3.50 (# 632:10 Unique 3.00, 3.07 A) &rst ixpk= 632, nxpk= 10, iat= 760, 783, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 51 GLU HN 52 TYR HN 2.80 (# 633:10 Unique 2.72, 2.76 A) &rst ixpk= 633, nxpk= 10, iat= 768, 783, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 10-2:634 52 TYR HN 5.50 (# 634:10 Single Ambig) &rst ixpk= 634, nxpk= 10, iat= -1, 783, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 831, 753, &end # # 51 GLU HA 52 TYR HN 4.50 (# 635:10 Unique 3.35, 3.42 A) &rst ixpk= 635, nxpk= 10, iat= 770, 783, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 55 ASP HB3 52 TYR HN 3.50 (# 636:10 Unique 3.35, 3.43 A) &rst ixpk= 636, nxpk= 10, iat= 836, 783, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 52 TYR HB+ 52 TYR HN 3.50 (# 637:10 Unique 3.62, 3.70 A) &rst ixpk= 637, nxpk= 10, iat= -1, 783, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 787, 788, &end # # 0 AMB 10-2:638 52 TYR HN 3.50 (# 638:10 Single Ambig) &rst ixpk= 638, nxpk= 10, iat= -1, 783, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 772, 773, 775, 776, &end # # 0 AMB 10-2:639 52 TYR HN 3.50 (# 639:10 Single Ambig) &rst ixpk= 639, nxpk= 10, iat= -1, 783, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 772, 773, 775, 776, &end # # 52 TYR HA 52 TYR HN 4.50 (# 640:10 Unique 2.91, 2.93 A) &rst ixpk= 640, nxpk= 10, iat= 785, 783, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 52 TYR HB- 52 TYR HN 3.50 (# 641:10 Unique 3.62, 3.70 A) &rst ixpk= 641, nxpk= 10, iat= -1, 783, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 787, 788, &end # # 14 ILE HA 14 ILE HN 4.50 (# 642:10 Unique 2.91, 2.93 A) &rst ixpk= 642, nxpk= 10, iat= 192, 190, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 13 ASP HA 14 ILE HN 2.80 (# 643:10 Unique 2.15, 2.19 A) &rst ixpk= 643, nxpk= 10, iat= 180, 190, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 10-2:644 0 AMB 10-1:644 2.80 (# 644:10 Double Ambig) &rst ixpk= 644, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94, igr1= 200, 201, 168, 169, 170, 172, 173, 174, igr2= 190, 162, &end # # 13 ASP HB2 0 AMB 10-1:645 4.50 (# 645:10 Single Ambig) &rst ixpk= 645, nxpk= 10, iat= 182, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 190, 162, &end # # 27 VAL HN 41 LYS HN 3.50 (# 647:10 Unique 2.65, 2.68 A) &rst ixpk= 647, nxpk= 10, iat= 408, 588, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 40 SER HA 41 LYS HN 2.80 (# 649:10 Unique 2.32, 2.34 A) &rst ixpk= 649, nxpk= 10, iat= 579, 588, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 41 LYS HA 41 LYS HN 4.50 (# 650:10 Unique 2.88, 2.93 A) &rst ixpk= 650, nxpk= 10, iat= 590, 588, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 40 SER HB2 41 LYS HN 3.50 (# 651:10 Unique 3.48, 3.50 A) &rst ixpk= 651, nxpk= 10, iat= 581, 588, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:652 41 LYS HN 4.50 (# 652:10 Single Ambig) &rst ixpk= 652, nxpk= 10, iat= -1, 588, r1= 1.30, r2= 1.80, r3= 5.88, r4= 6.38, igr1= 592, 593, 617, 618, 388, &end # # 0 AMB 10-2:653 41 LYS HN 3.50 (# 653:10 Single Ambig) &rst ixpk= 653, nxpk= 10, iat= -1, 588, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 595, 596, 391, 392, &end # # 6 LEU MDX 41 LYS HN 3.50 (# 654:10 Unique 2.81, 4.33 A) &rst ixpk= 654, nxpk= 10, iat= -1, 588, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 78, 79, 80, 82, 83, 84, &end # # 40 SER HB3 41 LYS HN 3.50 (# 655:10 Unique 2.53, 2.63 A) &rst ixpk= 655, nxpk= 10, iat= 582, 588, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 41 LYS HG+ 41 LYS HN 4.50 (# 656:10 Unique 2.43, 3.13 A) &rst ixpk= 656, nxpk= 10, iat= -1, 588, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 595, 596, &end # # 11 ASP HB- 12 VAL HN 4.50 (# 658:10 Unique 2.64, 3.39 A) &rst ixpk= 658, nxpk= 10, iat= -1, 162, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 154, 155, &end # # 0 AMB 10-2:659 0 AMB 10-1:659 2.80 (# 659:10 Double Ambig) &rst ixpk= 659, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 200, 201,1732,1733,1692,1693, igr2= 190, 162, &end # # 12 VAL HA 12 VAL HN 3.50 (# 661:10 Unique 2.94, 2.97 A) &rst ixpk= 661, nxpk= 10, iat= 164, 162, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:662 12 VAL HN 3.50 (# 662:10 Single Ambig) &rst ixpk= 662, nxpk= 10, iat= -1, 162, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 154, 155,1695,1696, &end # # 114 PRO HB+ 14 ILE HN 4.50 (# 663:10 Unique 3.55, 4.89 A) &rst ixpk= 663, nxpk= 10, iat= -1, 190, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1732,1733, &end # # 12 VAL HB 12 VAL HN 2.80 (# 664:10 Unique 2.51, 2.71 A) &rst ixpk= 664, nxpk= 10, iat= 166, 162, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 10-2:665 0 AMB 10-1:665 2.80 (# 665:10 Double Ambig) &rst ixpk= 665, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94, igr1=1689,1690, 168, 169, 170, 172, 173, 174, igr2= 162, 190, &end # # 46 GLY HA+ 47 TYR HN 2.80 (# 668:10 Unique 2.20, 2.68 A) &rst ixpk= 668, nxpk= 10, iat= -1, 691, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 686, 687, &end # # 46 GLY HA- 47 TYR HN 3.50 (# 669:10 Unique 2.20, 2.68 A) &rst ixpk= 669, nxpk= 10, iat= -1, 691, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 686, 687, &end # # 56 ILE QD1 47 TYR HN 2.80 (# 670:10 Unique 2.80, 3.72 A) &rst ixpk= 670, nxpk= 10, iat= -1, 691, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 856, 857, 858, &end # # 47 TYR HD 47 TYR HN 3.50 (# 671:10 Unique 3.02, 4.17 A) &rst ixpk= 671, nxpk= 10, iat= -1, 691, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 699, 708, &end # # 0 AMB 10-2:672 47 TYR HN 4.50 (# 672:10 Single Ambig) &rst ixpk= 672, nxpk= 10, iat= -1, 691, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 693, 311, &end # # 0 AMB 10-2:673 47 TYR HN 3.50 (# 673:10 Single Ambig) &rst ixpk= 673, nxpk= 10, iat= -1, 691, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 762, 763, 764, 849, 850, 851, &end # # 71 CYS HA 71 CYS HN 4.50 (# 676:10 Unique 2.96, 2.96 A) &rst ixpk= 676, nxpk= 10, iat=1068,1066, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 70 ASP HA 71 CYS HN 2.80 (# 677:10 Unique 2.34, 2.37 A) &rst ixpk= 677, nxpk= 10, iat=1056,1066, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 10-2:678 71 CYS HN 3.50 (# 678:10 Single Ambig) &rst ixpk= 678, nxpk= 10, iat= -1,1066, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1058,1059, 987, 988, &end # # 0 AMB 10-2:679 71 CYS HN 4.50 (# 679:10 Single Ambig) &rst ixpk= 679, nxpk= 10, iat= -1,1066, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1058,1059,1047, &end # # 71 CYS HB2 71 CYS HN 3.50 (# 682:10 Unique 2.80, 2.87 A) &rst ixpk= 682, nxpk= 10, iat=1070,1066, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:683 108 LYS HN 4.50 (# 683:10 Single Ambig) &rst ixpk= 683, nxpk= 10, iat= -1,1609, r1= 1.30, r2= 1.80, r3= 5.88, r4= 6.38, igr1=1619,1620,1676,1677,1678, &end # # 108 LYS HA 108 LYS HN 3.50 (# 684:10 Unique 2.85, 2.87 A) &rst ixpk= 684, nxpk= 10, iat=1611,1609, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 107 GLU HB+ 108 LYS HN 3.50 (# 685:10 Unique 2.54, 3.04 A) &rst ixpk= 685, nxpk= 10, iat= -1,1609, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1598,1599, &end # # 108 LYS HB2 108 LYS HN 3.50 (# 686:10 Unique 2.29, 2.42 A) &rst ixpk= 686, nxpk= 10, iat=1613,1609, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 109 ILE HN 108 LYS HN 3.50 (# 687:10 Unique 2.71, 2.78 A) &rst ixpk= 687, nxpk= 10, iat=1631,1609, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:688 0 AMB 10-1:688 2.80 (# 688:10 Double Ambig) &rst ixpk= 688, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 853, 854,1616,1617, igr2= 843,1609, &end # # 108 LYS HG+ 108 LYS HN 3.50 (# 689:10 Unique 2.37, 3.01 A) &rst ixpk= 689, nxpk= 10, iat= -1,1609, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1616,1617, &end # # 57 TYR HN 56 ILE HN 3.50 (# 690:10 Unique 2.66, 2.68 A) &rst ixpk= 690, nxpk= 10, iat= 862, 843, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:692 56 ILE HN 4.50 (# 692:10 Single Ambig) &rst ixpk= 692, nxpk= 10, iat= -1, 843, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 806, 864, &end # # 55 ASP HB3 56 ILE HN 4.50 (# 693:10 Unique 2.45, 2.50 A) &rst ixpk= 693, nxpk= 10, iat= 836, 843, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:694 56 ILE HN 3.50 (# 694:10 Single Ambig) &rst ixpk= 694, nxpk= 10, iat= -1, 843, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 847, 334, &end # # 0 AMB 10-2:695 0 AMB 10-1:695 3.50 (# 695:10 Double Ambig) &rst ixpk= 695, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 762, 763, 764, 849, 850, 851, 650, 651, 652, 654, 655, 656, 336, 337, 338, 340, 341, 342, igr2= 843,1609, &end # # 56 ILE HG1+ 56 ILE HN 3.50 (# 696:10 Unique 1.74, 2.28 A) &rst ixpk= 696, nxpk= 10, iat= -1, 843, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 853, 854, &end # # 6 LEU MDY 29 SER HN 5.50 (# 697:10 Unique 2.58, 4.29 A) &rst ixpk= 697, nxpk= 10, iat= -1, 441, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 78, 79, 80, 82, 83, 84, &end # # 29 SER HB+ 29 SER HN 4.50 (# 698:10 Unique 2.40, 3.03 A) &rst ixpk= 698, nxpk= 10, iat= -1, 441, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 445, 446, &end # # 29 SER HB- 29 SER HN 3.50 (# 699:10 Unique 2.40, 3.03 A) &rst ixpk= 699, nxpk= 10, iat= -1, 441, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 445, 446, &end # # 28 HIS HB2 29 SER HN 5.50 (# 700:10 Unique 3.72, 3.78 A) &rst ixpk= 700, nxpk= 10, iat= 428, 441, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 40 SER HA 29 SER HN 4.50 (# 702:10 Unique 3.30, 3.39 A) &rst ixpk= 702, nxpk= 10, iat= 579, 441, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 28 HIS HA 29 SER HN 2.80 (# 703:10 Unique 2.30, 2.34 A) &rst ixpk= 703, nxpk= 10, iat= 426, 441, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 29 SER HA 29 SER HN 3.50 (# 704:10 Unique 2.80, 2.82 A) &rst ixpk= 704, nxpk= 10, iat= 443, 441, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 28 HIS HB3 29 SER HN 4.50 (# 705:10 Unique 2.61, 2.68 A) &rst ixpk= 705, nxpk= 10, iat= 429, 441, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 6 LEU MDX 29 SER HN 4.50 (# 706:10 Unique 2.58, 4.29 A) &rst ixpk= 706, nxpk= 10, iat= -1, 441, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 78, 79, 80, 82, 83, 84, &end # # 0 AMB 10-2:713 55 ASP HN 3.50 (# 713:10 Single Ambig) &rst ixpk= 713, nxpk= 10, iat= -1, 831, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 762, 763, 764, 849, 850, 851, 336, 337, 338, 340, 341, 342, 336, 337, 338, 340, 341, 342, &end # # 54 ALA HN 55 ASP HN 4.50 (# 714:10 Unique 2.75, 2.77 A) &rst ixpk= 714, nxpk= 10, iat= 821, 831, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 52 TYR HN 55 ASP HN 5.50 (# 715:10 Unique 3.86, 3.89 A) &rst ixpk= 715, nxpk= 10, iat= 783, 831, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 55 ASP HA 55 ASP HN 3.50 (# 716:10 Unique 2.87, 2.87 A) &rst ixpk= 716, nxpk= 10, iat= 833, 831, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:717 55 ASP HN 3.50 (# 717:10 Single Ambig) &rst ixpk= 717, nxpk= 10, iat= -1, 831, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 787, 788, 845, &end # # 55 ASP HB3 55 ASP HN 3.50 (# 718:10 Unique 2.63, 2.68 A) &rst ixpk= 718, nxpk= 10, iat= 836, 831, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 52 TYR HB+ 55 ASP HN 3.50 (# 719:10 Unique 3.60, 4.33 A) &rst ixpk= 719, nxpk= 10, iat= -1, 831, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 787, 788, &end # # 54 ALA MB 55 ASP HN 3.50 (# 720:10 Unique 3.00, 3.78 A) &rst ixpk= 720, nxpk= 10, iat= -1, 831, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 825, 826, 827, &end # # 55 ASP HB2 55 ASP HN 3.50 (# 721:10 Unique 2.40, 2.45 A) &rst ixpk= 721, nxpk= 10, iat= 835, 831, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 7 ALA MB 8 LEU HN 4.50 (# 724:10 Unique 3.08, 3.80 A) &rst ixpk= 724, nxpk= 10, iat= -1, 98, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 92, 93, 94, &end # # 0 AMB 10-2:725 8 LEU HN 3.50 (# 725:10 Single Ambig) &rst ixpk= 725, nxpk= 10, iat= -1, 98, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 107, 108, 109, 111, 112, 113, 130, 131, 132, &end # # 7 ALA HN 8 LEU HN 3.50 (# 726:10 Unique 2.43, 2.59 A) &rst ixpk= 726, nxpk= 10, iat= 88, 98, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 8 LEU HA 8 LEU HN 3.50 (# 728:10 Unique 2.93, 2.95 A) &rst ixpk= 728, nxpk= 10, iat= 100, 98, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 8 LEU HB+ 8 LEU HN 2.80 (# 729:10 Unique 2.45, 3.07 A) &rst ixpk= 729, nxpk= 10, iat= -1, 98, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 102, 103, &end # # 8 LEU HG 8 LEU HN 2.80 (# 730:10 Unique 2.36, 2.53 A) &rst ixpk= 730, nxpk= 10, iat= 105, 98, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 8 LEU MDX 8 LEU HN 3.50 (# 731:10 Unique 3.44, 4.52 A) &rst ixpk= 731, nxpk= 10, iat= -1, 98, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 107, 108, 109, 111, 112, 113, &end # # 39 GLU HA 40 SER HN 2.80 (# 734:10 Unique 2.50, 2.64 A) &rst ixpk= 734, nxpk= 10, iat= 564, 577, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 40 SER HB3 40 SER HN 4.50 (# 735:10 Unique 3.92, 3.95 A) &rst ixpk= 735, nxpk= 10, iat= 582, 577, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:736 40 SER HN 4.50 (# 736:10 Single Ambig) &rst ixpk= 736, nxpk= 10, iat= -1, 577, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 569, 570, 569, 570, &end # # 39 GLU HB+ 40 SER HN 3.50 (# 737:10 Unique 2.01, 2.77 A) &rst ixpk= 737, nxpk= 10, iat= -1, 577, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 566, 567, &end # # 39 GLU HB- 40 SER HN 4.50 (# 738:10 Unique 2.01, 2.77 A) &rst ixpk= 738, nxpk= 10, iat= -1, 577, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 566, 567, &end # # 6 LEU MDX 40 SER HN 4.50 (# 739:10 Unique 3.53, 5.34 A) &rst ixpk= 739, nxpk= 10, iat= -1, 577, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 78, 79, 80, 82, 83, 84, &end # # 40 SER HA 40 SER HN 3.50 (# 740:10 Unique 2.92, 2.93 A) &rst ixpk= 740, nxpk= 10, iat= 579, 577, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 67 GLN HA 67 GLN HN 3.50 (# 741:10 Unique 2.87, 2.88 A) &rst ixpk= 741, nxpk= 10, iat=1021,1019, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:742 67 GLN HN 3.50 (# 742:10 Single Ambig) &rst ixpk= 742, nxpk= 10, iat= -1,1019, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1004,1005,1007,1008, &end # # 0 AMB 10-2:743 67 GLN HN 3.50 (# 743:10 Single Ambig) &rst ixpk= 743, nxpk= 10, iat= -1,1019, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 965, 982, &end # # 68 GLY HN 67 GLN HN 2.80 (# 744:10 Unique 2.62, 2.68 A) &rst ixpk= 744, nxpk= 10, iat=1036,1019, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 66 LYS HN 67 GLN HN 3.50 (# 745:10 Unique 2.69, 2.73 A) &rst ixpk= 745, nxpk= 10, iat= 997,1019, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:747 67 GLN HN 3.50 (# 747:10 Single Ambig) &rst ixpk= 747, nxpk= 10, iat= -1,1019, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 999,1038,1039, &end # # 0 AMB 10-2:748 67 GLN HN 2.80 (# 748:10 Single Ambig) &rst ixpk= 748, nxpk= 10, iat= -1,1019, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1=1026,1027,1024, &end # # 67 GLN HB2 67 GLN HN 3.50 (# 749:10 Unique 2.52, 2.59 A) &rst ixpk= 749, nxpk= 10, iat=1023,1019, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 60 VAL HN 61 SER HN 3.50 (# 751:10 Unique 2.70, 2.75 A) &rst ixpk= 751, nxpk= 10, iat= 917, 933, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:753 61 SER HN 3.50 (# 753:10 Single Ambig) &rst ixpk= 753, nxpk= 10, iat= -1, 933, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 919, 864, 946, 947, &end # # 61 SER HB+ 61 SER HN 3.50 (# 754:10 Unique 2.62, 3.12 A) &rst ixpk= 754, nxpk= 10, iat= -1, 933, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 937, 938, &end # # 61 SER HB- 61 SER HN 3.50 (# 755:10 Unique 2.62, 3.12 A) &rst ixpk= 755, nxpk= 10, iat= -1, 933, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 937, 938, &end # # 60 VAL HB 61 SER HN 3.50 (# 756:10 Unique 2.65, 2.75 A) &rst ixpk= 756, nxpk= 10, iat= 921, 933, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 60 VAL MGY 61 SER HN 3.50 (# 757:10 Unique 3.65, 4.66 A) &rst ixpk= 757, nxpk= 10, iat= -1, 933, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 923, 924, 925, 927, 928, 929, &end # # 0 AMB 10-2:758 61 SER HN 4.50 (# 758:10 Single Ambig) &rst ixpk= 758, nxpk= 10, iat= -1, 933, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 371, 372, 373, 336, 337, 338, 340, 341, 342, &end # # 62 GLY HN 61 SER HN 3.50 (# 759:10 Unique 2.70, 2.76 A) &rst ixpk= 759, nxpk= 10, iat= 944, 933, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:760 61 SER HN 2.80 (# 760:10 Single Ambig) &rst ixpk= 760, nxpk= 10, iat= -1, 933, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 935, 885, &end # # 0 AMB 10-2:761 61 SER HN 3.50 (# 761:10 Single Ambig) &rst ixpk= 761, nxpk= 10, iat= -1, 933, r1= 1.30, r2= 1.80, r3= 5.22, r4= 5.72, igr1= 378, 379, 380, 923, 924, 925, 927, 928, 929, 375, 376, &end # # 105 SER HB3 106 THR HN 3.50 (# 764:10 Unique 3.58, 3.62 A) &rst ixpk= 764, nxpk= 10, iat=1574,1580, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:766 106 THR HN 3.50 (# 766:10 Single Ambig) &rst ixpk= 766, nxpk= 10, iat= -1,1580, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1594,1609, &end # # 0 AMB 10-2:767 106 THR HN 3.50 (# 767:10 Single Ambig) &rst ixpk= 767, nxpk= 10, iat= -1,1580, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1584,1525, &end # # 0 AMB 10-2:768 106 THR HN 3.50 (# 768:10 Single Ambig) &rst ixpk= 768, nxpk= 10, iat= -1,1580, r1= 1.30, r2= 1.80, r3= 4.58, r4= 5.08, igr1=1542,1821,1822,1821,1822, &end # # 105 SER HN 106 THR HN 3.50 (# 769:10 Unique 2.90, 2.96 A) &rst ixpk= 769, nxpk= 10, iat=1569,1580, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 106 THR HA 106 THR HN 3.50 (# 770:10 Unique 2.79, 2.82 A) &rst ixpk= 770, nxpk= 10, iat=1582,1580, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 106 THR MG2 106 THR HN 3.50 (# 771:10 Unique 2.46, 3.53 A) &rst ixpk= 771, nxpk= 10, iat= -1,1580, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1586,1587,1588, &end # # 0 AMB 10-2:772 106 THR HN 4.50 (# 772:10 Single Ambig) &rst ixpk= 772, nxpk= 10, iat= -1,1580, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1=1793,1794,1795,1797,1798,1799,1544,1545,1546, &end # # 91 TYR HE 93 TYR HN 7.00 (# 773:10 Unique 6.62, 7.82 A) &rst ixpk= 773, nxpk= 10, iat= -1,1395, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1=1377,1382, &end # # 92 GLY HA- 93 TYR HN 3.50 (# 774:10 Unique 2.26, 2.57 A) &rst ixpk= 774, nxpk= 10, iat= -1,1395, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1390,1391, &end # # 77 GLY HA+ 93 TYR HN 4.50 (# 777:10 Unique 2.59, 3.76 A) &rst ixpk= 777, nxpk= 10, iat= -1,1395, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1138,1139, &end # # 0 AMB 10-2:778 93 TYR HN 2.80 (# 778:10 Single Ambig) &rst ixpk= 778, nxpk= 10, iat= -1,1395, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1=1390,1391,1886, &end # # 77 GLY HA- 93 TYR HN 3.50 (# 779:10 Unique 2.59, 3.76 A) &rst ixpk= 779, nxpk= 10, iat= -1,1395, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1138,1139, &end # # 106 THR HN 105 SER HN 3.50 (# 780:10 Unique 2.90, 2.96 A) &rst ixpk= 780, nxpk= 10, iat=1580,1569, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 104 ILE HN 105 SER HN 2.80 (# 781:10 Unique 2.56, 2.64 A) &rst ixpk= 781, nxpk= 10, iat=1550,1569, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 102 HIS HA 105 SER HN 3.50 (# 783:10 Unique 2.79, 2.86 A) &rst ixpk= 783, nxpk= 10, iat=1525,1569, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 105 SER HA 105 SER HN 3.50 (# 784:10 Unique 2.75, 2.76 A) &rst ixpk= 784, nxpk= 10, iat=1571,1569, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 105 SER HB3 105 SER HN 3.50 (# 785:10 Unique 3.45, 3.50 A) &rst ixpk= 785, nxpk= 10, iat=1574,1569, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 104 ILE HB 105 SER HN 2.80 (# 786:10 Unique 2.30, 2.42 A) &rst ixpk= 786, nxpk= 10, iat=1554,1569, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 44 VAL MGY 105 SER HN 5.50 (# 787:10 Unique 3.84, 5.25 A) &rst ixpk= 787, nxpk= 10, iat= -1,1569, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 650, 651, 652, 654, 655, 656, &end # # 105 SER HB2 105 SER HN 3.50 (# 789:10 Unique 2.48, 2.59 A) &rst ixpk= 789, nxpk= 10, iat=1573,1569, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 22 TYR HB+ 23 VAL HN 3.50 (# 790:10 Unique 2.95, 3.51 A) &rst ixpk= 790, nxpk= 10, iat= -1, 330, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 313, 314, &end # # 0 AMB 10-2:791 23 VAL HN 7.00 (# 791:10 Single Ambig) &rst ixpk= 791, nxpk= 10, iat= -1, 330, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 691,1536, &end # # 45 ARG HN 23 VAL HN 3.50 (# 793:10 Unique 3.04, 3.09 A) &rst ixpk= 793, nxpk= 10, iat= 660, 330, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 22 TYR HA 23 VAL HN 2.80 (# 794:10 Unique 2.43, 2.46 A) &rst ixpk= 794, nxpk= 10, iat= 311, 330, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 10-2:795 23 VAL HN 3.50 (# 795:10 Single Ambig) &rst ixpk= 795, nxpk= 10, iat= -1, 330, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 332, 686, 687, &end # # 22 TYR HB- 23 VAL HN 4.50 (# 796:10 Unique 2.95, 3.51 A) &rst ixpk= 796, nxpk= 10, iat= -1, 330, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 313, 314, &end # # 0 AMB 10-2:797 23 VAL HN 2.80 (# 797:10 Single Ambig) &rst ixpk= 797, nxpk= 10, iat= -1, 330, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 336, 337, 338, 340, 341, 342, 336, 337, 338, 340, 341, 342, &end # # 89 HIS HE1 120 TRP HN 5.50 (# 799:10 Unique 3.52, 3.60 A) &rst ixpk= 799, nxpk= 10, iat=1344,1817, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 120 TRP HD1 120 TRP HN 3.50 (# 800:10 Unique 2.60, 2.65 A) &rst ixpk= 800, nxpk= 10, iat=1825,1817, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 120 TRP HA 120 TRP HN 3.50 (# 801:10 Unique 2.90, 2.91 A) &rst ixpk= 801, nxpk= 10, iat=1819,1817, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 119 THR HA 120 TRP HN 2.80 (# 802:10 Unique 2.56, 2.61 A) &rst ixpk= 802, nxpk= 10, iat=1805,1817, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 119 THR HB 120 TRP HN 2.80 (# 804:10 Unique 2.27, 2.35 A) &rst ixpk= 804, nxpk= 10, iat=1807,1817, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 120 TRP HB+ 120 TRP HN 4.50 (# 805:10 Unique 3.34, 3.67 A) &rst ixpk= 805, nxpk= 10, iat= -1,1817, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1821,1822, &end # # 0 AMB 10-2:806 120 TRP HN 3.50 (# 806:10 Single Ambig) &rst ixpk= 806, nxpk= 10, iat= -1,1817, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1586,1587,1588,1809,1810,1811, &end # # 43 ILE HG1- 43 ILE HN 3.50 (# 807:10 Unique 2.34, 2.74 A) &rst ixpk= 807, nxpk= 10, iat= -1, 625, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 635, 636, &end # # 25 ILE HN 43 ILE HN 3.50 (# 809:10 Unique 2.86, 2.92 A) &rst ixpk= 809, nxpk= 10, iat= 365, 625, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 42 GLU HA 43 ILE HN 2.80 (# 810:10 Unique 2.21, 2.26 A) &rst ixpk= 810, nxpk= 10, iat= 612, 625, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 26 ARG HA 43 ILE HN 4.50 (# 811:10 Unique 3.71, 3.78 A) &rst ixpk= 811, nxpk= 10, iat= 386, 625, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:812 43 ILE HN 3.50 (# 812:10 Single Ambig) &rst ixpk= 812, nxpk= 10, iat= -1, 625, r1= 1.30, r2= 1.80, r3= 4.58, r4= 5.08, igr1= 614, 615, 617, 618, 629, &end # # 0 AMB 10-2:813 43 ILE HN 3.50 (# 813:10 Single Ambig) &rst ixpk= 813, nxpk= 10, iat= -1, 625, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 614, 615, 598, 599, &end # # 43 ILE HG1+ 43 ILE HN 3.50 (# 814:10 Unique 2.34, 2.74 A) &rst ixpk= 814, nxpk= 10, iat= -1, 625, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 635, 636, &end # # 0 AMB 10-2:815 43 ILE HN 2.80 (# 815:10 Single Ambig) &rst ixpk= 815, nxpk= 10, iat= -1, 625, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 355, 356, 357, 359, 360, 361, 631, 632, 633, 371, 372, 373, &end # # 43 ILE QD1 43 ILE HN 4.50 (# 816:10 Unique 4.68, 4.87 A) &rst ixpk= 816, nxpk= 10, iat= -1, 625, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 638, 639, 640, &end # # 82 GLN HG+ 82 GLN HE2- 4.50 (# 820:10 Unique 2.24, 3.33 A) &rst ixpk= 820, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1221,1222, igr2=1226,1227, &end # # 96 ALA MB 97 TYR HN 4.50 (# 827:10 Unique 2.70, 3.83 A) &rst ixpk= 827, nxpk= 10, iat= -1,1454, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1448,1449,1450, &end # # 122 ASN HB+ 122 ASN HD2- 4.50 (# 843:10 Unique 2.25, 3.29 A) &rst ixpk= 843, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1855,1856, igr2=1860,1861, &end # # 122 ASN HB- 122 ASN HD2- 3.50 (# 844:10 Unique 2.25, 3.29 A) &rst ixpk= 844, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1855,1856, igr2=1860,1861, &end # # 122 ASN HB+ 122 ASN HD2+ 4.50 (# 845:10 Unique 2.25, 3.29 A) &rst ixpk= 845, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1855,1856, igr2=1860,1861, &end # # 122 ASN HB- 122 ASN HD2+ 3.50 (# 849:10 Unique 2.25, 3.29 A) &rst ixpk= 849, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1855,1856, igr2=1860,1861, &end # # 84 GLN HG+ 84 GLN HE2+ 5.50 (# 858:10 Unique 2.27, 3.36 A) &rst ixpk= 858, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1249,1250, igr2=1254,1255, &end # # 94 SER HB- 94 SER HN 4.50 (# 861:10 Unique 2.36, 3.09 A) &rst ixpk= 861, nxpk= 10, iat= -1,1416, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1420,1421, &end # # 14 ILE QG2 46 GLY HN 3.50 (# 864:10 Unique 2.34, 3.46 A) &rst ixpk= 864, nxpk= 10, iat= -1, 684, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 196, 197, 198, &end # # 0 AMB 10-2:865 46 GLY HN 2.80 (# 865:10 Single Ambig) &rst ixpk= 865, nxpk= 10, iat= -1, 684, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 662, 192, &end # # 0 AMB 10-2:866 46 GLY HN 4.50 (# 866:10 Single Ambig) &rst ixpk= 866, nxpk= 10, iat= -1, 684, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 686, 687, 670, 671, &end # # 0 AMB 10-2:868 94 SER HN 3.50 (# 868:10 Single Ambig) &rst ixpk= 868, nxpk= 10, iat= -1,1416, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1129,1454,1395, &end # # 93 TYR HA 94 SER HN 3.50 (# 870:10 Unique 2.34, 2.40 A) &rst ixpk= 870, nxpk= 10, iat=1397,1416, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 93 TYR HB- 94 SER HN 4.50 (# 871:10 Unique 2.73, 3.49 A) &rst ixpk= 871, nxpk= 10, iat= -1,1416, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1399,1400, &end # # 0 AMB 10-2:872 94 SER HN 3.50 (# 872:10 Single Ambig) &rst ixpk= 872, nxpk= 10, iat= -1,1416, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1420,1421,1399,1400, &end # # 61 SER HN 62 GLY HN 3.50 (# 876:10 Unique 2.70, 2.76 A) &rst ixpk= 876, nxpk= 10, iat= 933, 944, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 63 ASP HN 62 GLY HN 3.50 (# 877:10 Unique 2.74, 2.79 A) &rst ixpk= 877, nxpk= 10, iat= 951, 944, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:879 62 GLY HN 3.50 (# 879:10 Single Ambig) &rst ixpk= 879, nxpk= 10, iat= -1, 944, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 935, 897, 885, &end # # 62 GLY HA+ 62 GLY HN 2.80 (# 880:10 Unique 2.27, 2.55 A) &rst ixpk= 880, nxpk= 10, iat= -1, 944, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 946, 947, &end # # 62 GLY HA- 62 GLY HN 2.80 (# 881:10 Unique 2.27, 2.55 A) &rst ixpk= 881, nxpk= 10, iat= -1, 944, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 946, 947, &end # # 61 SER HB- 62 GLY HN 5.50 (# 882:10 Unique 2.81, 3.49 A) &rst ixpk= 882, nxpk= 10, iat= -1, 944, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 937, 938, &end # # 67 GLN HG+ 67 GLN HE2- 4.50 (# 884:10 Unique 2.26, 3.21 A) &rst ixpk= 884, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1026,1027, igr2=1031,1032, &end # # 67 GLN HG+ 67 GLN HE2+ 5.50 (# 888:10 Unique 2.26, 3.21 A) &rst ixpk= 888, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1026,1027, igr2=1031,1032, &end # # 98 GLY HA+ 98 GLY HN 3.50 (# 892:10 Unique 2.29, 2.62 A) &rst ixpk= 892, nxpk= 10, iat= -1,1475, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1477,1478, &end # # 98 GLY HA- 98 GLY HN 3.50 (# 894:10 Unique 2.29, 2.62 A) &rst ixpk= 894, nxpk= 10, iat= -1,1475, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1477,1478, &end # # 77 GLY HA+ 78 ARG HN 2.80 (# 896:10 Unique 2.33, 2.63 A) &rst ixpk= 896, nxpk= 10, iat= -1,1143, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1138,1139, &end # # 77 GLY HA- 78 ARG HN 3.50 (# 897:10 Unique 2.33, 2.63 A) &rst ixpk= 897, nxpk= 10, iat= -1,1143, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1138,1139, &end # # 47 TYR HD 49 TRP HE1 4.50 (# 898:10 Unique 3.41, 4.19 A) &rst ixpk= 898, nxpk= 10, iat= -1, 744, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 699, 708, &end # # 49 TRP HZ2 49 TRP HE1 3.50 (# 899:10 Unique 2.90, 2.90 A) &rst ixpk= 899, nxpk= 10, iat= 747, 744, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 49 TRP HD1 49 TRP HE1 2.80 (# 901:10 Unique 2.55, 2.55 A) &rst ixpk= 901, nxpk= 10, iat= 742, 744, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 123 ASP HB+ 124 GLY HN 2.80 (# 904:10 Unique 2.86, 3.40 A) &rst ixpk= 904, nxpk= 10, iat= -1,1877, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1869,1870, &end # # 123 ASP HA 124 GLY HN 3.50 (# 905:10 Unique 2.56, 2.97 A) &rst ixpk= 905, nxpk= 10, iat=1867,1877, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 124 GLY HA+ 124 GLY HN 3.50 (# 907:10 Unique 2.30, 2.69 A) &rst ixpk= 907, nxpk= 10, iat= -1,1877, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1879,1880, &end # # 124 GLY HA- 124 GLY HN 2.80 (# 908:10 Unique 2.30, 2.69 A) &rst ixpk= 908, nxpk= 10, iat= -1,1877, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1879,1880, &end # # 92 GLY HA- 92 GLY HN 3.50 (# 912:10 Unique 2.26, 2.61 A) &rst ixpk= 912, nxpk= 10, iat= -1,1388, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1390,1391, &end # # 0 AMB 10-2:913 92 GLY HN 3.50 (# 913:10 Single Ambig) &rst ixpk= 913, nxpk= 10, iat= -1,1388, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1390,1391,1886, &end # # 91 TYR HB- 92 GLY HN 3.50 (# 914:10 Unique 1.97, 2.92 A) &rst ixpk= 914, nxpk= 10, iat= -1,1388, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1371,1372, &end # # 67 GLN HN 68 GLY HN 2.80 (# 918:10 Unique 2.62, 2.68 A) &rst ixpk= 918, nxpk= 10, iat=1019,1036, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 10-2:919 68 GLY HN 3.50 (# 919:10 Single Ambig) &rst ixpk= 919, nxpk= 10, iat= -1,1036, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 982, 965, &end # # 68 GLY HA- 68 GLY HN 2.80 (# 920:10 Unique 2.35, 2.73 A) &rst ixpk= 920, nxpk= 10, iat= -1,1036, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1038,1039, &end # # 0 AMB 10-2:921 68 GLY HN 3.50 (# 921:10 Single Ambig) &rst ixpk= 921, nxpk= 10, iat= -1,1036, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1024,1047,1026,1027, &end # # 67 GLN HA 68 GLY HN 3.50 (# 922:10 Unique 3.46, 3.50 A) &rst ixpk= 922, nxpk= 10, iat=1021,1036, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 68 GLY HA+ 68 GLY HN 2.80 (# 923:10 Unique 2.35, 2.73 A) &rst ixpk= 923, nxpk= 10, iat= -1,1036, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1038,1039, &end # # 76 GLY HA+ 77 GLY HN 3.50 (# 924:10 Unique 2.38, 2.58 A) &rst ixpk= 924, nxpk= 10, iat= -1,1136, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1131,1132, &end # # 77 GLY HA- 77 GLY HN 4.50 (# 925:10 Unique 2.81, 2.82 A) &rst ixpk= 925, nxpk= 10, iat= -1,1136, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1138,1139, &end # # 0 AMB 10-2:926 77 GLY HN 3.50 (# 926:10 Single Ambig) &rst ixpk= 926, nxpk= 10, iat= -1,1136, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1131,1132,1420,1421, &end # # 74 LEU HN 75 GLY HN 3.50 (# 928:10 Unique 2.34, 2.39 A) &rst ixpk= 928, nxpk= 10, iat=1103,1122, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:930 75 GLY HN 3.50 (# 930:10 Single Ambig) &rst ixpk= 930, nxpk= 10, iat= -1,1122, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1105, 332, &end # # 0 AMB 10-2:931 75 GLY HN 3.50 (# 931:10 Single Ambig) &rst ixpk= 931, nxpk= 10, iat= -1,1122, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1124,1125,1094, &end # # 75 GLY HA- 75 GLY HN 3.50 (# 932:10 Unique 2.76, 2.81 A) &rst ixpk= 932, nxpk= 10, iat= -1,1122, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1124,1125, &end # # 0 AMB 10-2:933 75 GLY HN 4.50 (# 933:10 Single Ambig) &rst ixpk= 933, nxpk= 10, iat= -1,1122, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1=1500,1501,1502, 355, 356, 357, 359, 360, 361,1112, 1113,1114,1116,1117,1118, &end # # 78 ARG HB+ 78 ARG HN 4.50 (# 936:10 Unique 2.66, 3.05 A) &rst ixpk= 936, nxpk= 10, iat= -1,1143, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1147,1148, &end # # 0 AMB 10-2:937 78 ARG HN 4.50 (# 937:10 Single Ambig) &rst ixpk= 937, nxpk= 10, iat= -1,1143, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 319, 324,1533, &end # # 101 GLN HN 102 HIS HN 5.50 (# 938:10 Unique 3.77, 3.80 A) &rst ixpk= 938, nxpk= 10, iat=1506,1523, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 52 TYR HB- 54 ALA HN 4.50 (# 939:10 Unique 2.64, 3.59 A) &rst ixpk= 939, nxpk= 10, iat= -1, 821, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 787, 788, &end # # 52 TYR HA 54 ALA HN 5.50 (# 940:10 Unique 4.17, 4.21 A) &rst ixpk= 940, nxpk= 10, iat= 785, 821, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 55 ASP HA 54 ALA HN 5.50 (# 941:10 Unique 5.29, 5.32 A) &rst ixpk= 941, nxpk= 10, iat= 833, 821, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 97 TYR HE 54 ALA HN 5.50 (# 942:10 Unique 3.31, 5.22 A) &rst ixpk= 942, nxpk= 10, iat= -1, 821, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1464,1469, &end # # 0 AMB 10-2:943 54 ALA HN 7.00 (# 943:10 Single Ambig) &rst ixpk= 943, nxpk= 10, iat= -1, 821, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32, igr1=1462,1471, 793, 798, &end # # 53 HIS HN 54 ALA HN 4.50 (# 945:10 Unique 2.81, 2.85 A) &rst ixpk= 945, nxpk= 10, iat= 804, 821, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:946 58 ASP HN 4.50 (# 946:10 Single Ambig) &rst ixpk= 946, nxpk= 10, iat= -1, 883, r1= 1.30, r2= 1.80, r3= 7.79, r4= 8.29, igr1= 336, 337, 338, 340, 341, 342, 336, 337, 338, 340, 341, 342, 923, 924, 925, 927, 928, 929, 849, 850, 851, 762, 763, 764, 378, 379, 380, &end # # 59 LYS HB+ 58 ASP HN 5.50 (# 947:10 Unique 4.76, 5.07 A) &rst ixpk= 947, nxpk= 10, iat= -1, 883, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 899, 900, &end # # 0 AMB 10-2:948 26 ARG HN 5.50 (# 948:10 Single Ambig) &rst ixpk= 948, nxpk= 10, iat= -1, 384, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1081,1082,1096,1097, &end # # 26 ARG HB3 27 VAL HN 4.50 (# 949:10 Unique 3.93, 4.01 A) &rst ixpk= 949, nxpk= 10, iat= 389, 408, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:950 27 VAL HN 5.50 (# 950:10 Single Ambig) &rst ixpk= 950, nxpk= 10, iat= -1, 408, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 595, 596, 635, 636, &end # # 0 AMB 10-2:951 27 VAL HN 2.80 (# 951:10 Single Ambig) &rst ixpk= 951, nxpk= 10, iat= -1, 408, r1= 1.30, r2= 1.80, r3= 4.11, r4= 4.61, igr1= 391, 392, 414, 415, 416, 418, 419, 420, 595, 596, &end # # 43 ILE HN 27 VAL HN 5.50 (# 952:10 Unique 4.80, 4.85 A) &rst ixpk= 952, nxpk= 10, iat= 625, 408, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:953 26 ARG HN 5.50 (# 953:10 Single Ambig) &rst ixpk= 953, nxpk= 10, iat= -1, 384, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69, igr1= 391, 392, 353, 635, 636, &end # # 0 AMB 10-2:954 26 ARG HN 5.50 (# 954:10 Single Ambig) &rst ixpk= 954, nxpk= 10, iat= -1, 384, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 635, 636,1096,1097, &end # # 73 CYS HA 73 CYS HN 5.50 (# 955:10 Unique 2.90, 2.91 A) &rst ixpk= 955, nxpk= 10, iat=1094,1092, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:956 119 THR HN 5.50 (# 956:10 Single Ambig) &rst ixpk= 956, nxpk= 10, iat= -1,1803, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1=1357,1358,1359,1361,1362,1363,1321,1322,1323, &end # # 32 ARG HA 33 SER HN 5.50 (# 957:10 Unique 2.21, 2.91 A) &rst ixpk= 957, nxpk= 10, iat= 478, 500, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 90 VAL MGY 119 THR HN 5.50 (# 958:10 Unique 3.38, 6.06 A) &rst ixpk= 958, nxpk= 10, iat= -1,1803, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1357,1358,1359,1361,1362,1363, &end # # 0 AMB 10-2:959 119 THR HN 5.50 (# 959:10 Single Ambig) &rst ixpk= 959, nxpk= 10, iat= -1,1803, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1=1357,1358,1359,1361,1362,1363,1321,1322,1323, &end # # 118 VAL HN 119 THR HN 5.50 (# 960:10 Unique 4.32, 4.37 A) &rst ixpk= 960, nxpk= 10, iat=1787,1803, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 43 ILE QD1 25 ILE HN 5.50 (# 961:10 Unique 5.11, 5.65 A) &rst ixpk= 961, nxpk= 10, iat= -1, 365, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 638, 639, 640, &end # # 0 AMB 10-2:962 25 ILE HN 5.50 (# 962:10 Single Ambig) &rst ixpk= 962, nxpk= 10, iat= -1, 365, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 614, 615, 629, 648, &end # # 0 AMB 10-2:963 25 ILE HN 4.50 (# 963:10 Single Ambig) &rst ixpk= 963, nxpk= 10, iat= -1, 365, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 650, 651, 652, 654, 655, 656,1112,1113,1114,1116, 1117,1118, &end # # 44 VAL MGX 23 VAL HN 4.50 (# 964:10 Unique 4.84, 6.51 A) &rst ixpk= 964, nxpk= 10, iat= -1, 330, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 650, 651, 652, 654, 655, 656, &end # # 0 AMB 10-2:965 23 VAL HN 5.50 (# 965:10 Single Ambig) &rst ixpk= 965, nxpk= 10, iat= -1, 330, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 334, 847, &end # # 46 GLY HA- 23 VAL HN 5.50 (# 966:10 Unique 3.86, 4.01 A) &rst ixpk= 966, nxpk= 10, iat= -1, 330, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 686, 687, &end # # 22 TYR HD 23 VAL HN 4.50 (# 967:10 Unique 2.70, 3.55 A) &rst ixpk= 967, nxpk= 10, iat= -1, 330, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 317, 326, &end # # 0 AMB 10-2:968 74 LEU HN 5.50 (# 968:10 Single Ambig) &rst ixpk= 968, nxpk= 10, iat= -1,1103, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1=1096,1097, 617, 618,1081,1082,1458,1459, &end # # 25 ILE HG1- 74 LEU HN 5.50 (# 970:10 Unique 4.92, 5.92 A) &rst ixpk= 970, nxpk= 10, iat= -1,1103, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 375, 376, &end # # 73 CYS HB- 74 LEU HN 5.50 (# 971:10 Unique 3.45, 3.91 A) &rst ixpk= 971, nxpk= 10, iat= -1,1103, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1096,1097, &end # # 55 ASP HB3 51 GLU HN 5.50 (# 972:10 Unique 4.23, 4.30 A) &rst ixpk= 972, nxpk= 10, iat= 836, 768, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 90 VAL MGY 80 SER HN 5.50 (# 976:10 Unique 4.41, 6.00 A) &rst ixpk= 976, nxpk= 10, iat= -1,1186, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1357,1358,1359,1361,1362,1363, &end # # 91 TYR HE 80 SER HN 5.50 (# 977:10 Unique 3.01, 5.63 A) &rst ixpk= 977, nxpk= 10, iat= -1,1186, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1377,1382, &end # # 52 TYR HB- 53 HIS HN 5.50 (# 978:10 Unique 2.98, 3.36 A) &rst ixpk= 978, nxpk= 10, iat= -1, 804, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 787, 788, &end # # 54 ALA HN 53 HIS HN 5.50 (# 979:10 Unique 2.81, 2.85 A) &rst ixpk= 979, nxpk= 10, iat= 821, 804, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 52 TYR HB+ 53 HIS HN 5.50 (# 980:10 Unique 2.98, 3.36 A) &rst ixpk= 980, nxpk= 10, iat= -1, 804, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 787, 788, &end # # 0 AMB 10-2:981 72 GLU HN 5.50 (# 981:10 Single Ambig) &rst ixpk= 981, nxpk= 10, iat= -1,1077, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1=1112,1113,1114,1116,1117,1118, 371, 372, 373, &end # # 26 ARG HB2 72 GLU HN 4.50 (# 982:10 Unique 4.52, 4.55 A) &rst ixpk= 982, nxpk= 10, iat= 388,1077, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 27 VAL HA 72 GLU HN 4.50 (# 983:10 Unique 4.10, 4.21 A) &rst ixpk= 983, nxpk= 10, iat= 410,1077, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:984 121 ALA HN 4.50 (# 984:10 Single Ambig) &rst ixpk= 984, nxpk= 10, iat= -1,1841, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1371,1372,1527, &end # # 91 TYR HA 121 ALA HN 4.50 (# 985:10 Unique 2.98, 3.11 A) &rst ixpk= 985, nxpk= 10, iat=1369,1841, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 27 VAL HB 28 HIS HN 5.50 (# 987:10 Unique 3.91, 4.15 A) &rst ixpk= 987, nxpk= 10, iat= 412, 424, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:988 28 HIS HN 5.50 (# 988:10 Single Ambig) &rst ixpk= 988, nxpk= 10, iat= -1, 424, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1=1058,1059,1047, &end # # 0 AMB 10-2:989 110 LYS HN 5.50 (# 989:10 Single Ambig) &rst ixpk= 989, nxpk= 10, iat= -1,1650, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1=1637,1638,1639, 168, 169, 170, 172, 173, 174, &end # # 0 AMB 10-2:990 61 SER HN 5.50 (# 990:10 Single Ambig) &rst ixpk= 990, nxpk= 10, iat= -1, 933, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 899, 900, 984, &end # # 0 AMB 10-2:991 61 SER HN 5.50 (# 991:10 Single Ambig) &rst ixpk= 991, nxpk= 10, iat= -1, 933, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 870, 879, 895, &end # # 0 AMB 10-2:992 21 LYS HN 5.50 (# 992:10 Single Ambig) &rst ixpk= 992, nxpk= 10, iat= -1, 287, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 762, 763, 764, 849, 850, 851, &end # # 21 LYS HA 21 LYS HN 4.50 (# 993:10 Unique 2.91, 2.95 A) &rst ixpk= 993, nxpk= 10, iat= 289, 287, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 51 GLU HA 21 LYS HN 7.00 (# 994:10 Unique 4.05, 4.34 A) &rst ixpk= 994, nxpk= 10, iat= 770, 287, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 0 AMB 10-2:995 118 VAL HN 4.50 (# 995:10 Single Ambig) &rst ixpk= 995, nxpk= 10, iat= -1,1787, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1809,1810,1811,1586,1587,1588, &end # # 0 AMB 10-2:996 118 VAL HN 5.50 (# 996:10 Single Ambig) &rst ixpk= 996, nxpk= 10, iat= -1,1787, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1657,1658,1660,1661, &end # # 0 AMB 10-2:997 118 VAL HN 3.50 (# 997:10 Single Ambig) &rst ixpk= 997, nxpk= 10, iat= -1,1787, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1=1793,1794,1795,1797,1798,1799,1793,1794,1795,1797, 1798,1799, &end # # 90 VAL HB 91 TYR HN 5.50 (# 999:10 Unique 4.12, 4.18 A) &rst ixpk= 999, nxpk= 10, iat=1355,1367, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 91 TYR HB- 91 TYR HN 5.50 (# 1000:10 Unique 3.31, 3.68 A) &rst ixpk= 1000, nxpk= 10, iat= -1,1367, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1371,1372, &end # # 91 TYR HB+ 91 TYR HN 5.50 (# 1001:10 Unique 3.31, 3.68 A) &rst ixpk= 1001, nxpk= 10, iat= -1,1367, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1371,1372, &end # # 91 TYR HA 91 TYR HN 4.50 (# 1002:10 Unique 2.91, 2.92 A) &rst ixpk= 1002, nxpk= 10, iat=1369,1367, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 5 ASP HN 6 LEU HN 5.50 (# 1003:10 Unique 4.32, 4.35 A) &rst ixpk= 1003, nxpk= 10, iat= 57, 69, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:1004 64 MET HN 5.50 (# 1004:10 Single Ambig) &rst ixpk= 1004, nxpk= 10, iat= -1, 963, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 919, 946, 947, &end # # 20 PHE HN 79 ILE HN 4.50 (# 1005:10 Unique 2.95, 3.05 A) &rst ixpk= 1005, nxpk= 10, iat= 267,1167, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:1006 79 ILE HN 5.50 (# 1006:10 Single Ambig) &rst ixpk= 1006, nxpk= 10, iat= -1,1167, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 309, 251, &end # # 79 ILE HA 79 ILE HN 5.50 (# 1007:10 Unique 2.96, 2.97 A) &rst ixpk= 1007, nxpk= 10, iat=1169,1167, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:1008 79 ILE HN 5.50 (# 1008:10 Single Ambig) &rst ixpk= 1008, nxpk= 10, iat= -1,1167, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 289,1353, &end # # 79 ILE HG1- 79 ILE HN 5.50 (# 1009:10 Unique 3.04, 3.68 A) &rst ixpk= 1009, nxpk= 10, iat= -1,1167, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1177,1178, &end # # 78 ARG HB+ 79 ILE HN 4.50 (# 1010:10 Unique 2.17, 3.72 A) &rst ixpk= 1010, nxpk= 10, iat= -1,1167, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1147,1148, &end # # 0 AMB 10-2:1011 79 ILE HN 3.50 (# 1011:10 Single Ambig) &rst ixpk= 1011, nxpk= 10, iat= -1,1167, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1147,1148,1177,1178, &end # # 78 ARG HB- 79 ILE HN 4.50 (# 1012:10 Unique 2.17, 3.72 A) &rst ixpk= 1012, nxpk= 10, iat= -1,1167, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1147,1148, &end # # 79 ILE QD1 79 ILE HN 5.50 (# 1013:10 Unique 4.10, 4.85 A) &rst ixpk= 1013, nxpk= 10, iat= -1,1167, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1=1180,1181,1182, &end # # 38 ALA MB 29 SER HN 5.50 (# 1014:10 Unique 5.48, 6.15 A) &rst ixpk= 1014, nxpk= 10, iat= -1, 441, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 556, 557, 558, &end # # 30 ALA HN 29 SER HN 4.50 (# 1019:10 Unique 3.43, 3.89 A) &rst ixpk= 1019, nxpk= 10, iat= 452, 441, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:1020 45 ARG HN 5.50 (# 1020:10 Single Ambig) &rst ixpk= 1020, nxpk= 10, iat= -1, 660, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 648, 629, &end # # 0 AMB 10-2:1021 45 ARG HN 5.50 (# 1021:10 Single Ambig) &rst ixpk= 1021, nxpk= 10, iat= -1, 660, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1= 635, 636, 923, 924, 925, 927, 928, 929, &end # # 0 AMB 10-2:1022 45 ARG HN 3.50 (# 1022:10 Single Ambig) &rst ixpk= 1022, nxpk= 10, iat= -1, 660, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 330, 365, &end # # 0 AMB 10-2:1023 41 LYS HN 3.50 (# 1023:10 Single Ambig) &rst ixpk= 1023, nxpk= 10, iat= -1, 588, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 592, 593, 412, &end # # 6 LEU MDY 41 LYS HN 4.50 (# 1024:10 Unique 2.81, 4.33 A) &rst ixpk= 1024, nxpk= 10, iat= -1, 588, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 78, 79, 80, 82, 83, 84, &end # # 6 LEU HB3 41 LYS HN 5.50 (# 1025:10 Unique 4.75, 4.96 A) &rst ixpk= 1025, nxpk= 10, iat= 74, 588, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 90 VAL MGX 106 THR HN 5.50 (# 1026:10 Unique 4.39, 5.64 A) &rst ixpk= 1026, nxpk= 10, iat= -1,1580, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1357,1358,1359,1361,1362,1363, &end # # 0 AMB 10-2:1027 106 THR HN 5.50 (# 1027:10 Single Ambig) &rst ixpk= 1027, nxpk= 10, iat= -1,1580, r1= 1.30, r2= 1.80, r3= 7.61, r4= 8.11, igr1=1355,1554,1613,1660,1661,1654,1655, &end # # 0 AMB 10-2:1028 106 THR HN 5.50 (# 1028:10 Single Ambig) &rst ixpk= 1028, nxpk= 10, iat= -1,1580, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1571,1552, &end # # 104 ILE HN 106 THR HN 5.50 (# 1029:10 Unique 4.22, 4.31 A) &rst ixpk= 1029, nxpk= 10, iat=1550,1580, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 65 GLN HB3 65 GLN HN 3.50 (# 1030:10 Unique 3.52, 3.52 A) &rst ixpk= 1030, nxpk= 10, iat= 985, 980, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:1031 65 GLN HN 5.50 (# 1031:10 Single Ambig) &rst ixpk= 1031, nxpk= 10, iat= -1, 980, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 935, 999, &end # # 62 GLY HA- 65 GLN HN 5.50 (# 1032:10 Unique 3.62, 4.27 A) &rst ixpk= 1032, nxpk= 10, iat= -1, 980, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 946, 947, &end # # 71 CYS HB3 71 CYS HN 4.50 (# 1033:10 Unique 3.87, 3.89 A) &rst ixpk= 1033, nxpk= 10, iat=1071,1066, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:1043 109 ILE HN 5.50 (# 1043:10 Single Ambig) &rst ixpk= 1043, nxpk= 10, iat= -1,1631, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1=1611,1726,1727, &end # # 0 AMB 10-2:1048 90 VAL HN 5.50 (# 1048:10 Single Ambig) &rst ixpk= 1048, nxpk= 10, iat= -1,1351, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1586,1587,1588,1809,1810,1811, &end # # 89 HIS HB- 90 VAL HN 4.50 (# 1049:10 Unique 3.77, 4.05 A) &rst ixpk= 1049, nxpk= 10, iat= -1,1351, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1338,1339, &end # # 0 AMB 10-2:1050 90 VAL HN 4.50 (# 1050:10 Single Ambig) &rst ixpk= 1050, nxpk= 10, iat= -1,1351, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1338,1339,1528, &end # # 90 VAL HA 90 VAL HN 5.50 (# 1051:10 Unique 2.98, 2.98 A) &rst ixpk= 1051, nxpk= 10, iat=1353,1351, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:1052 90 VAL HN 4.50 (# 1052:10 Single Ambig) &rst ixpk= 1052, nxpk= 10, iat= -1,1351, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1841,1186, &end # # 119 THR HN 90 VAL HN 5.50 (# 1053:10 Unique 3.50, 3.68 A) &rst ixpk= 1053, nxpk= 10, iat=1803,1351, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 13 ASP HN 0 AMB 10-1:1054 5.50 (# 1054:10 Single Ambig) &rst ixpk= 1054, nxpk= 10, iat= 178, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 190, 162, &end # # 44 VAL HN 12 VAL HN 5.50 (# 1055:10 Unique 4.80, 4.93 A) &rst ixpk= 1055, nxpk= 10, iat= 644, 162, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 2 ALA MB 2 ALA HN 5.50 (# 1057:10 Unique 2.47, 3.10 A) &rst ixpk= 1057, nxpk= 10, iat= -1, 21, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 25, 26, 27, &end # # 29 SER HB- 30 ALA HN 5.50 (# 1058:10 Unique 1.93, 4.09 A) &rst ixpk= 1058, nxpk= 10, iat= -1, 452, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 445, 446, &end # # 27 VAL MGY 70 ASP HN 5.50 (# 1061:10 Unique 3.53, 5.48 A) &rst ixpk= 1061, nxpk= 10, iat= -1,1054, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 414, 415, 416, 418, 419, 420, &end # # 28 HIS HB3 70 ASP HN 5.50 (# 1062:10 Unique 4.36, 4.80 A) &rst ixpk= 1062, nxpk= 10, iat= 429,1054, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 56 ILE QD1 22 TYR HN 4.50 (# 1063:10 Unique 3.38, 4.28 A) &rst ixpk= 1063, nxpk= 10, iat= -1, 309, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 856, 857, 858, &end # # 0 AMB 10-2:1064 22 TYR HN 5.50 (# 1064:10 Single Ambig) &rst ixpk= 1064, nxpk= 10, iat= -1, 309, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40, igr1= 336, 337, 338, 340, 341, 342, 336, 337, 338, 340, 341, 342, 762, 763, 764, 849, 850, 851, &end # # 0 AMB 10-2:1065 22 TYR HN 5.50 (# 1065:10 Single Ambig) &rst ixpk= 1065, nxpk= 10, iat= -1, 309, r1= 1.30, r2= 1.80, r3= 7.61, r4= 8.11, igr1=1171,1357,1358,1359,1361,1362,1363, &end # # 90 VAL MGY 22 TYR HN 5.50 (# 1067:10 Unique 6.06, 7.88 A) &rst ixpk= 1067, nxpk= 10, iat= -1, 309, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1357,1358,1359,1361,1362,1363, &end # # 21 LYS HB2 22 TYR HN 4.50 (# 1068:10 Unique 3.34, 3.53 A) &rst ixpk= 1068, nxpk= 10, iat= 291, 309, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 22 TYR HB- 22 TYR HN 4.50 (# 1069:10 Unique 2.73, 3.34 A) &rst ixpk= 1069, nxpk= 10, iat= -1, 309, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 313, 314, &end # # 22 TYR HB+ 22 TYR HN 5.50 (# 1070:10 Unique 2.73, 3.34 A) &rst ixpk= 1070, nxpk= 10, iat= -1, 309, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 313, 314, &end # # 0 AMB 10-2:1071 22 TYR HN 5.50 (# 1071:10 Single Ambig) &rst ixpk= 1071, nxpk= 10, iat= -1, 309, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 275, 283, 691,1536, &end # # 79 ILE HN 22 TYR HN 5.50 (# 1072:10 Unique 4.40, 4.54 A) &rst ixpk= 1072, nxpk= 10, iat=1167, 309, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 23 VAL HN 22 TYR HN 5.50 (# 1073:10 Unique 4.37, 4.39 A) &rst ixpk= 1073, nxpk= 10, iat= 330, 309, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 31 PRO HB+ 32 ARG HN 5.50 (# 1075:10 Unique 2.90, 3.63 A) &rst ixpk= 1075, nxpk= 10, iat= -1, 476, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 469, 470, &end # # 0 AMB 10-2:1076 32 ARG HN 7.00 (# 1076:10 Single Ambig) &rst ixpk= 1076, nxpk= 10, iat= -1, 476, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr1= 522, 523, 524, 456, 457, 458, &end # # 40 SER HB2 40 SER HN 4.50 (# 1080:10 Unique 2.91, 3.01 A) &rst ixpk= 1080, nxpk= 10, iat= 581, 577, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 24 LEU MDX 103 ALA HN 5.50 (# 1081:10 Unique 5.50, 7.64 A) &rst ixpk= 1081, nxpk= 10, iat= -1,1540, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 355, 356, 357, 359, 360, 361, &end # # 19 VAL MG2 20 PHE HN 4.50 (# 1082:10 Unique 4.61, 5.21 A) &rst ixpk= 1082, nxpk= 10, iat= -1, 267, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 261, 262, 263, &end # # 78 ARG HG+ 20 PHE HN 5.50 (# 1083:10 Unique 3.21, 3.99 A) &rst ixpk= 1083, nxpk= 10, iat= -1, 267, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1150,1151, &end # # 102 HIS HB2 103 ALA HN 5.50 (# 1084:10 Unique 3.16, 3.22 A) &rst ixpk= 1084, nxpk= 10, iat=1527,1540, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 105 SER HN 103 ALA HN 5.50 (# 1085:10 Unique 4.26, 4.28 A) &rst ixpk= 1085, nxpk= 10, iat=1569,1540, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:1086 42 GLU HN 4.50 (# 1086:10 Single Ambig) &rst ixpk= 1086, nxpk= 10, iat= -1, 610, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 391, 392, 355, 356, 357, 359, 360, 361, &end # # 108 LYS HE+ 42 GLU HN 5.50 (# 1087:10 Unique 3.15, 4.67 A) &rst ixpk= 1087, nxpk= 10, iat= -1, 610, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1622,1623, &end # # 41 LYS HG+ 42 GLU HN 5.50 (# 1088:10 Unique 3.37, 4.29 A) &rst ixpk= 1088, nxpk= 10, iat= -1, 610, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 595, 596, &end # # 93 TYR HA 93 TYR HN 5.50 (# 1089:10 Unique 2.90, 2.91 A) &rst ixpk= 1089, nxpk= 10, iat=1397,1395, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 93 TYR HD 93 TYR HN 5.50 (# 1090:10 Unique 2.91, 4.01 A) &rst ixpk= 1090, nxpk= 10, iat= -1,1395, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1403,1412, &end # # 0 AMB 10-2:1091 57 TYR HN 5.50 (# 1091:10 Single Ambig) &rst ixpk= 1091, nxpk= 10, iat= -1, 862, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 825, 826, 827, 665, 902, 903, &end # # 56 ILE HG1+ 57 TYR HN 5.50 (# 1092:10 Unique 2.65, 3.12 A) &rst ixpk= 1092, nxpk= 10, iat= -1, 862, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 853, 854, &end # # 97 TYR HB- 97 TYR HN 4.50 (# 1096:10 Unique 2.69, 3.34 A) &rst ixpk= 1096, nxpk= 10, iat= -1,1454, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1458,1459, &end # # 97 TYR HB+ 97 TYR HN 5.50 (# 1097:10 Unique 2.69, 3.34 A) &rst ixpk= 1097, nxpk= 10, iat= -1,1454, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1458,1459, &end # # 97 TYR HA 97 TYR HN 4.50 (# 1099:10 Unique 2.93, 2.97 A) &rst ixpk= 1099, nxpk= 10, iat=1456,1454, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 94 SER HB+ 98 GLY HN 5.50 (# 1102:10 Unique 2.61, 4.18 A) &rst ixpk= 1102, nxpk= 10, iat= -1,1475, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1420,1421, &end # # 94 SER HB- 98 GLY HN 7.00 (# 1103:10 Unique 2.61, 4.18 A) &rst ixpk= 1103, nxpk= 10, iat= -1,1475, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1=1420,1421, &end # # 97 TYR HB- 98 GLY HN 5.50 (# 1104:10 Unique 2.45, 3.79 A) &rst ixpk= 1104, nxpk= 10, iat= -1,1475, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1458,1459, &end # # 97 TYR HA 98 GLY HN 5.50 (# 1105:10 Unique 2.48, 3.21 A) &rst ixpk= 1105, nxpk= 10, iat=1456,1475, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 122 ASN HB- 123 ASP HN 5.50 (# 1106:10 Unique 3.08, 4.15 A) &rst ixpk= 1106, nxpk= 10, iat= -1,1865, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1855,1856, &end # # 0 AMB 10-2:1108 63 ASP HN 7.00 (# 1108:10 Single Ambig) &rst ixpk= 1108, nxpk= 10, iat= -1, 951, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr1= 968, 905, 906, &end # # 0 AMB 10-2:1109 63 ASP HN 5.50 (# 1109:10 Single Ambig) &rst ixpk= 1109, nxpk= 10, iat= -1, 951, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 923, 924, 925, 927, 928, 929, 378, 379, 380, &end # # 0 AMB 10-2:1110 63 ASP HN 4.50 (# 1110:10 Single Ambig) &rst ixpk= 1110, nxpk= 10, iat= -1, 951, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 935, 897, 885, &end # # 0 AMB 10-2:1111 63 ASP HN 4.50 (# 1111:10 Single Ambig) &rst ixpk= 1111, nxpk= 10, iat= -1, 951, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 980, 917, &end # # 0 AMB 10-2:1112 113 TYR HN 4.50 (# 1112:10 Single Ambig) &rst ixpk= 1112, nxpk= 10, iat= -1,1704, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1=1689,1690, 168, 169, 170, 172, 173, 174, &end # # 0 AMB 10-2:1114 113 TYR HN 5.50 (# 1114:10 Single Ambig) &rst ixpk= 1114, nxpk= 10, iat= -1,1704, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69, igr1=1676,1677,1678,1657,1658, &end # # 110 LYS HA 113 TYR HN 4.50 (# 1117:10 Unique 3.28, 3.63 A) &rst ixpk= 1117, nxpk= 10, iat=1652,1704, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 111 ALA HN 113 TYR HN 5.50 (# 1119:10 Unique 3.96, 4.23 A) &rst ixpk= 1119, nxpk= 10, iat=1672,1704, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 25 ILE HN 24 LEU HN 4.50 (# 1120:10 Unique 4.22, 4.25 A) &rst ixpk= 1120, nxpk= 10, iat= 365, 346, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 76 GLY HA- 24 LEU HN 4.50 (# 1121:10 Unique 3.02, 3.52 A) &rst ixpk= 1121, nxpk= 10, iat= -1, 346, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1131,1132, &end # # 0 AMB 10-2:1124 125 TYR HN 5.50 (# 1124:10 Single Ambig) &rst ixpk= 1124, nxpk= 10, iat= -1,1884, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1375,1384,1405,1410, &end # # 0 AMB 10-2:1131 69 CYS HN 5.50 (# 1131:10 Single Ambig) &rst ixpk= 1131, nxpk= 10, iat= -1,1043, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1=1023, 466, 467, &end # # 67 GLN HN 69 CYS HN 5.50 (# 1132:10 Unique 3.96, 4.03 A) &rst ixpk= 1132, nxpk= 10, iat=1019,1043, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 61 SER HB+ 62 GLY HN 5.50 (# 1133:10 Unique 2.81, 3.49 A) &rst ixpk= 1133, nxpk= 10, iat= -1, 944, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 937, 938, &end # # 26 ARG HD+ 26 ARG HE 4.50 (# 1134:10 Unique 2.40, 2.78 A) &rst ixpk= 1134, nxpk= 10, iat= -1, 397, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 394, 395, &end # # 26 ARG HG+ 26 ARG HE 5.50 (# 1135:10 Unique 2.26, 3.06 A) &rst ixpk= 1135, nxpk= 10, iat= -1, 397, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 391, 392, &end # # 74 LEU MDX 26 ARG HE 5.50 (# 1136:10 Unique 2.69, 5.26 A) &rst ixpk= 1136, nxpk= 10, iat= -1, 397, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1112,1113,1114,1116,1117,1118, &end # # 44 VAL HN 13 ASP HN 5.50 (# 1137:10 Unique 4.14, 4.35 A) &rst ixpk= 1137, nxpk= 10, iat= 644, 178, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 45 ARG HD+ 13 ASP HN 5.50 (# 1138:10 Unique 2.20, 3.96 A) &rst ixpk= 1138, nxpk= 10, iat= -1, 178, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 670, 671, &end # # 45 ARG HD- 13 ASP HN 5.50 (# 1140:10 Unique 2.20, 3.96 A) &rst ixpk= 1140, nxpk= 10, iat= -1, 178, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 670, 671, &end # # 12 VAL HB 13 ASP HN 5.50 (# 1141:10 Unique 4.03, 4.10 A) &rst ixpk= 1141, nxpk= 10, iat= 166, 178, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 103 ALA MB 101 GLN HE2- 5.50 (# 1142:10 Unique 3.82, 5.99 A) &rst ixpk= 1142, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1544,1545,1546, igr2=1518,1519, &end # # 104 ILE QD1 101 GLN HE2- 5.50 (# 1143:10 Unique 3.43, 6.12 A) &rst ixpk= 1143, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1563,1564,1565, igr2=1518,1519, &end # # 7 ALA HN 9 ILE HN 5.50 (# 1145:10 Unique 3.92, 4.13 A) &rst ixpk= 1145, nxpk= 10, iat= 88, 117, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 8 LEU MDX 9 ILE HN 5.50 (# 1146:10 Unique 5.17, 5.94 A) &rst ixpk= 1146, nxpk= 10, iat= -1, 117, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 107, 108, 109, 111, 112, 113, &end # # 7 ALA HA 8 LEU HN 4.50 (# 1147:10 Unique 3.49, 3.51 A) &rst ixpk= 1147, nxpk= 10, iat= 90, 98, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 93 TYR HA 100 ALA HN 5.50 (# 1148:10 Unique 3.55, 3.71 A) &rst ixpk= 1148, nxpk= 10, iat=1397,1496, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:1149 100 ALA HN 5.50 (# 1149:10 Single Ambig) &rst ixpk= 1149, nxpk= 10, iat= -1,1496, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1124,1125,1508,1525, &end # # 0 AMB 10-2:1150 100 ALA HN 5.50 (# 1150:10 Single Ambig) &rst ixpk= 1150, nxpk= 10, iat= -1,1496, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1124,1125,1131,1132, &end # # 99 PRO HB+ 100 ALA HN 5.50 (# 1151:10 Unique 3.35, 3.71 A) &rst ixpk= 1151, nxpk= 10, iat= -1,1496, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1489,1490, &end # # 99 PRO HB- 100 ALA HN 5.50 (# 1152:10 Unique 3.35, 3.71 A) &rst ixpk= 1152, nxpk= 10, iat= -1,1496, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1489,1490, &end # # 0 AMB 10-2:1154 0 AMB 10-1:1154 3.50 (# 1154:10 Double Ambig) &rst ixpk= 1154, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 856, 857, 858, 168, 169, 170, 172, 173, 174,1793, 1794,1795,1797,1798,1799, igr2= 843,1609, &end # # 55 ASP HB2 56 ILE HN 5.50 (# 1155:10 Unique 3.65, 3.74 A) &rst ixpk= 1155, nxpk= 10, iat= 835, 843, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 107 GLU HA 108 LYS HN 4.50 (# 1156:10 Unique 3.58, 3.60 A) &rst ixpk= 1156, nxpk= 10, iat=1596,1609, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:1157 108 LYS HN 4.50 (# 1157:10 Single Ambig) &rst ixpk= 1157, nxpk= 10, iat= -1,1609, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1=1556,1557,1558, 168, 169, 170, 172, 173, 174,1563, 1564,1565, &end # # 0 AMB 10-2:1158 107 GLU HN 5.50 (# 1158:10 Single Ambig) &rst ixpk= 1158, nxpk= 10, iat= -1,1594, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1=1563,1564,1565,1556,1557,1558,1637,1638,1639, &end # # 0 AMB 10-2:1159 107 GLU HN 5.50 (# 1159:10 Single Ambig) &rst ixpk= 1159, nxpk= 10, iat= -1,1594, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1=1544,1545,1546,1793,1794,1795,1797,1798,1799, &end # # 0 AMB 10-2:1160 107 GLU HN 5.50 (# 1160:10 Single Ambig) &rst ixpk= 1160, nxpk= 10, iat= -1,1594, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1613,1660,1661,1654,1655,1554, &end # # 45 ARG HB3 46 GLY HN 5.50 (# 1161:10 Unique 2.74, 2.83 A) &rst ixpk= 1161, nxpk= 10, iat= 665, 684, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:1162 46 GLY HN 4.50 (# 1162:10 Single Ambig) &rst ixpk= 1162, nxpk= 10, iat= -1, 684, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 849, 850, 851, 650, 651, 652, 654, 655, 656, 336, 337, 338, 340, 341, 342, &end # # 12 VAL MGY 112 LYS HN 5.50 (# 1163:10 Unique 3.95, 5.55 A) &rst ixpk= 1163, nxpk= 10, iat= -1,1682, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 168, 169, 170, 172, 173, 174, &end # # 109 ILE HA 112 LYS HN 5.50 (# 1164:10 Unique 3.32, 3.41 A) &rst ixpk= 1164, nxpk= 10, iat=1633,1682, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:1165 105 SER HN 4.50 (# 1165:10 Single Ambig) &rst ixpk= 1165, nxpk= 10, iat= -1,1569, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1560,1561,1619,1620, &end # # 104 ILE HG1+ 105 SER HN 4.50 (# 1166:10 Unique 3.98, 4.49 A) &rst ixpk= 1166, nxpk= 10, iat= -1,1569, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1560,1561, &end # # 0 AMB 10-2:1167 105 SER HN 4.50 (# 1167:10 Single Ambig) &rst ixpk= 1167, nxpk= 10, iat= -1,1569, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 355, 356, 357, 359, 360, 361,1544,1545,1546, &end # # 0 AMB 10-2:1168 105 SER HN 3.50 (# 1168:10 Single Ambig) &rst ixpk= 1168, nxpk= 10, iat= -1,1569, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 355, 356, 357, 359, 360, 361,1556,1557,1558,1563, 1564,1565, &end # # 90 VAL MGX 105 SER HN 4.50 (# 1169:10 Unique 4.93, 6.43 A) &rst ixpk= 1169, nxpk= 10, iat= -1,1569, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1357,1358,1359,1361,1362,1363, &end # # 60 VAL MGY 59 LYS HN 5.50 (# 1170:10 Unique 4.38, 6.37 A) &rst ixpk= 1170, nxpk= 10, iat= -1, 895, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 923, 924, 925, 927, 928, 929, &end # # 0 AMB 10-2:1171 59 LYS HN 5.50 (# 1171:10 Single Ambig) &rst ixpk= 1171, nxpk= 10, iat= -1, 895, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 923, 924, 925, 927, 928, 929, 849, 850, 851, &end # # 0 AMB 10-2:1172 59 LYS HN 5.50 (# 1172:10 Single Ambig) &rst ixpk= 1172, nxpk= 10, iat= -1, 895, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 905, 906, 853, 854, &end # # 56 ILE HA 59 LYS HN 4.50 (# 1173:10 Unique 3.31, 3.38 A) &rst ixpk= 1173, nxpk= 10, iat= 845, 895, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 101 GLN HB- 102 HIS HN 4.50 (# 1174:10 Unique 4.23, 4.42 A) &rst ixpk= 1174, nxpk= 10, iat= -1,1523, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1510,1511, &end # # 0 AMB 10-2:1175 111 ALA HN 4.50 (# 1175:10 Single Ambig) &rst ixpk= 1175, nxpk= 10, iat= -1,1672, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1=1635,1614,1660,1661,1616,1617,1692,1693, &end # # 0 AMB 10-2:1176 111 ALA HN 5.50 (# 1176:10 Single Ambig) &rst ixpk= 1176, nxpk= 10, iat= -1,1672, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1616,1617,1692,1693, &end # # 110 LYS HA 111 ALA HN 4.50 (# 1177:10 Unique 3.60, 3.61 A) &rst ixpk= 1177, nxpk= 10, iat=1652,1672, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 64 MET ME 67 GLN HE2+ 5.50 (# 1179:10 Unique 2.42, 3.15 A) &rst ixpk= 1179, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 974, 975, 976, igr2=1031,1032, &end # # 27 VAL MGY 67 GLN HE2+ 5.50 (# 1180:10 Unique 6.28, 7.90 A) &rst ixpk= 1180, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 414, 415, 416, 418, 419, 420, igr2=1031,1032, &end # # 0 AMB 10-2:1181 0 AMB 10-1:1181 5.50 (# 1181:10 Double Ambig) &rst ixpk= 1181, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.34, r4= 9.84, igr1= 123, 124, 125, 130, 131, 132, igr2=1031,1032,1031,1032, &end # # 104 ILE QD1 101 GLN HE2+ 4.50 (# 1183:10 Unique 3.43, 6.12 A) &rst ixpk= 1183, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1563,1564,1565, igr2=1518,1519, &end # # 103 ALA MB 101 GLN HE2+ 5.50 (# 1184:10 Unique 3.82, 5.99 A) &rst ixpk= 1184, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1544,1545,1546, igr2=1518,1519, &end # # 0 AMB 10-2:1185 47 TYR HN 4.50 (# 1185:10 Single Ambig) &rst ixpk= 1185, nxpk= 10, iat= -1, 691, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 853, 854, 292, &end # # 50 ALA MB 50 ALA HN 2.80 (# 1186:10 Unique 2.41, 3.00 A) &rst ixpk= 1186, nxpk= 10, iat= -1, 758, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 762, 763, 764, &end # # 49 TRP HE3 50 ALA HN 5.50 (# 1187:10 Unique 3.05, 3.08 A) &rst ixpk= 1187, nxpk= 10, iat= 753, 758, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 51 GLU HN 50 ALA HN 5.50 (# 1188:10 Unique 3.71, 3.83 A) &rst ixpk= 1188, nxpk= 10, iat= 768, 758, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 99 PRO HA 94 SER HN 4.50 (# 1190:10 Unique 2.89, 3.19 A) &rst ixpk= 1190, nxpk= 10, iat=1492,1416, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 78 ARG HG+ 78 ARG HN 5.50 (# 1193:10 Unique 2.80, 4.32 A) &rst ixpk= 1193, nxpk= 10, iat= -1,1143, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1150,1151, &end # # 0 AMB 10-2:1194 78 ARG HN 5.50 (# 1194:10 Single Ambig) &rst ixpk= 1194, nxpk= 10, iat= -1,1143, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1353, 289, &end # # 0 AMB 10-2:1195 78 ARG HN 5.50 (# 1195:10 Single Ambig) &rst ixpk= 1195, nxpk= 10, iat= -1,1143, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1=1390,1391,1886, &end # # 100 ALA MB 76 GLY HN 4.50 (# 1196:10 Unique 3.06, 4.04 A) &rst ixpk= 1196, nxpk= 10, iat= -1,1129, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1500,1501,1502, &end # # 0 AMB 10-2:1198 76 GLY HN 5.50 (# 1198:10 Single Ambig) &rst ixpk= 1198, nxpk= 10, iat= -1,1129, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1458,1459,1489,1490, &end # # 94 SER HB- 76 GLY HN 5.50 (# 1201:10 Unique 2.69, 3.72 A) &rst ixpk= 1201, nxpk= 10, iat= -1,1129, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1420,1421, &end # # 100 ALA HA 76 GLY HN 4.50 (# 1202:10 Unique 3.85, 3.94 A) &rst ixpk= 1202, nxpk= 10, iat=1498,1129, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 99 PRO HA 76 GLY HN 5.50 (# 1204:10 Unique 3.26, 3.34 A) &rst ixpk= 1204, nxpk= 10, iat=1492,1129, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 91 TYR HA 92 GLY HN 3.50 (# 1206:10 Unique 2.56, 2.67 A) &rst ixpk= 1206, nxpk= 10, iat=1369,1388, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 67 GLN HB2 68 GLY HN 4.50 (# 1207:10 Unique 2.43, 3.02 A) &rst ixpk= 1207, nxpk= 10, iat=1023,1036, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:1208 77 GLY HN 4.50 (# 1208:10 Single Ambig) &rst ixpk= 1208, nxpk= 10, iat= -1,1136, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 336, 337, 338, 340, 341, 342, 336, 337, 338, 340, 341, 342, &end # # 77 GLY HA+ 77 GLY HN 4.50 (# 1209:10 Unique 2.81, 2.82 A) &rst ixpk= 1209, nxpk= 10, iat= -1,1136, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1138,1139, &end # # 23 VAL HA 77 GLY HN 4.50 (# 1210:10 Unique 3.33, 3.44 A) &rst ixpk= 1210, nxpk= 10, iat= 332,1136, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 22 TYR HN 77 GLY HN 5.50 (# 1211:10 Unique 3.09, 3.18 A) &rst ixpk= 1211, nxpk= 10, iat= 309,1136, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:1212 77 GLY HN 5.50 (# 1212:10 Single Ambig) &rst ixpk= 1212, nxpk= 10, iat= -1,1136, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1129,1395, &end # # 74 LEU HB2 75 GLY HN 4.50 (# 1213:10 Unique 2.90, 2.95 A) &rst ixpk= 1213, nxpk= 10, iat=1107,1122, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:1214 75 GLY HN 5.50 (# 1214:10 Single Ambig) &rst ixpk= 1214, nxpk= 10, iat= -1,1122, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 336, 337, 338, 340, 341, 342, 336, 337, 338, 340, 341, 342, &end # # 74 LEU HB3 75 GLY HN 5.50 (# 1215:10 Unique 3.87, 3.91 A) &rst ixpk= 1215, nxpk= 10, iat=1108,1122, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 74 LEU HG 75 GLY HN 5.50 (# 1216:10 Unique 4.46, 4.50 A) &rst ixpk= 1216, nxpk= 10, iat=1110,1122, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 24 LEU HB+ 75 GLY HN 5.50 (# 1217:10 Unique 2.98, 3.86 A) &rst ixpk= 1217, nxpk= 10, iat= -1,1122, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 350, 351, &end # # 74 LEU MDY 75 GLY HN 5.50 (# 1218:10 Unique 5.18, 5.89 A) &rst ixpk= 1218, nxpk= 10, iat= -1,1122, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1112,1113,1114,1116,1117,1118, &end # # 97 TYR HB- 75 GLY HN 5.50 (# 1219:10 Unique 3.97, 4.52 A) &rst ixpk= 1219, nxpk= 10, iat= -1,1122, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1458,1459, &end # # 73 CYS HB+ 75 GLY HN 5.50 (# 1220:10 Unique 2.95, 3.76 A) &rst ixpk= 1220, nxpk= 10, iat= -1,1122, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1096,1097, &end # # 97 TYR HB+ 75 GLY HN 5.50 (# 1221:10 Unique 3.97, 4.52 A) &rst ixpk= 1221, nxpk= 10, iat= -1,1122, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1458,1459, &end # # 0 AMB 10-2:1223 75 GLY HN 5.50 (# 1223:10 Single Ambig) &rst ixpk= 1223, nxpk= 10, iat= -1,1122, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1129,1454, &end # # 24 LEU HN 75 GLY HN 5.50 (# 1224:10 Unique 3.23, 3.28 A) &rst ixpk= 1224, nxpk= 10, iat= 346,1122, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 13 ASP HB3 0 AMB 10-1:1225 4.50 (# 1225:10 Single Ambig) &rst ixpk= 1225, nxpk= 10, iat= 183, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 190, 162, &end # # 55 ASP HB2 52 TYR HN 5.50 (# 1226:10 Unique 3.26, 3.39 A) &rst ixpk= 1226, nxpk= 10, iat= 835, 783, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 69 CYS HB3 28 HIS HN 5.50 (# 1228:10 Unique 3.27, 3.37 A) &rst ixpk= 1228, nxpk= 10, iat=1048, 424, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 45 ARG HD+ 45 ARG HE 5.50 (# 1232:10 Unique 2.31, 2.67 A) &rst ixpk= 1232, nxpk= 10, iat= -1, 673, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 670, 671, &end # # 48 LYS HA 48 LYS HN 4.50 (# 1234:10 Unique 2.80, 2.83 A) &rst ixpk= 1234, nxpk= 10, iat= 714, 712, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 51 GLU HG+ 48 LYS HN 7.00 (# 1236:10 Unique 7.38, 7.75 A) &rst ixpk= 1236, nxpk= 10, iat= -1, 712, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 775, 776, &end # # 27 VAL MGY 69 CYS HN 5.50 (# 1251:10 Unique 5.20, 6.89 A) &rst ixpk= 1251, nxpk= 10, iat= -1,1043, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 414, 415, 416, 418, 419, 420, &end # # 0 AMB 10-2:1252 69 CYS HN 5.50 (# 1252:10 Single Ambig) &rst ixpk= 1252, nxpk= 10, iat= -1,1043, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 987, 988, 970, 971, &end # # 0 AMB 10-2:1253 69 CYS HN 5.50 (# 1253:10 Single Ambig) &rst ixpk= 1253, nxpk= 10, iat= -1,1043, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1054, 452, &end # # 4 ALA HN 5 ASP HN 5.50 (# 1255:10 Unique 4.28, 4.50 A) &rst ixpk= 1255, nxpk= 10, iat= 47, 57, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 117 GLU HB+ 118 VAL HN 5.50 (# 1257:10 Unique 3.45, 3.78 A) &rst ixpk= 1257, nxpk= 10, iat= -1,1787, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1776,1777, &end # # 24 LEU HA 45 ARG HN 7.00 (# 1258:10 Unique 3.79, 3.90 A) &rst ixpk= 1258, nxpk= 10, iat= 348, 660, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 0 AMB 10-2:1260 24 LEU HN 4.50 (# 1260:10 Single Ambig) &rst ixpk= 1260, nxpk= 10, iat= -1, 346, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 353,1107, &end # # 7 ALA MB 9 ILE HN 5.50 (# 1261:10 Unique 5.13, 5.56 A) &rst ixpk= 1261, nxpk= 10, iat= -1, 117, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 92, 93, 94, &end # # 36 PRO HB- 37 ALA HN 4.50 (# 1264:10 Unique 2.15, 3.87 A) &rst ixpk= 1264, nxpk= 10, iat= -1, 542, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 535, 536, &end # # 36 PRO HG+ 37 ALA HN 5.50 (# 1265:10 Unique 2.69, 3.71 A) &rst ixpk= 1265, nxpk= 10, iat= -1, 542, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 532, 533, &end # # 106 THR HA 107 GLU HN 5.50 (# 1267:10 Unique 3.63, 3.64 A) &rst ixpk= 1267, nxpk= 10, iat=1582,1594, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 19 VAL HB 20 PHE HN 4.50 (# 1268:10 Unique 4.14, 4.28 A) &rst ixpk= 1268, nxpk= 10, iat= 255, 267, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:1269 20 PHE HN 5.50 (# 1269:10 Single Ambig) &rst ixpk= 1269, nxpk= 10, iat= -1, 267, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69, igr1=1147,1148,1173,1174,1175, &end # # 120 TRP HD1 121 ALA HN 7.00 (# 1270:10 Unique 5.27, 5.34 A) &rst ixpk= 1270, nxpk= 10, iat=1825,1841, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 0 AMB 10-2:1273 7 ALA HN 4.50 (# 1273:10 Single Ambig) &rst ixpk= 1273, nxpk= 10, iat= -1, 88, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 102, 103, 76, &end # # 0 AMB 10-2:1274 7 ALA HN 5.50 (# 1274:10 Single Ambig) &rst ixpk= 1274, nxpk= 10, iat= 105, 88, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 106 THR HN 104 ILE HN 5.50 (# 1275:10 Unique 4.22, 4.31 A) &rst ixpk= 1275, nxpk= 10, iat=1580,1550, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:1276 104 ILE HN 5.50 (# 1276:10 Single Ambig) &rst ixpk= 1276, nxpk= 10, iat= -1,1550, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1598,1599,1513,1514, &end # # 101 GLN HB- 104 ILE HN 5.50 (# 1277:10 Unique 3.12, 3.48 A) &rst ixpk= 1277, nxpk= 10, iat= -1,1550, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1510,1511, &end # # 0 AMB 10-2:1278 60 VAL HN 5.50 (# 1278:10 Single Ambig) &rst ixpk= 1278, nxpk= 10, iat= -1, 917, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1= 667, 668, 905, 906, 853, 854, 375, 376, &end # # 45 ARG HG+ 60 VAL HN 5.50 (# 1279:10 Unique 4.83, 6.01 A) &rst ixpk= 1279, nxpk= 10, iat= -1, 917, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 667, 668, &end # # 112 LYS HD+ 12 VAL HN 5.50 (# 1282:10 Unique 3.56, 5.18 A) &rst ixpk= 1282, nxpk= 10, iat= -1, 162, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1692,1693, &end # # 105 SER HA 108 LYS HN 5.50 (# 1283:10 Unique 3.65, 3.77 A) &rst ixpk= 1283, nxpk= 10, iat=1571,1609, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:1284 0 AMB 10-1:1284 4.50 (# 1284:10 Double Ambig) &rst ixpk= 1284, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 845,1596, igr2= 843,1609, &end # # 40 SER HB2 29 SER HN 7.00 (# 1285:10 Unique 5.78, 5.91 A) &rst ixpk= 1285, nxpk= 10, iat= 581, 441, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 0 AMB 10-2:1286 29 SER HN 7.00 (# 1286:10 Single Ambig) &rst ixpk= 1286, nxpk= 10, iat= -1, 441, r1= 1.30, r2= 1.80, r3=10.27, r4=10.77, igr1= 414, 415, 416, 418, 419, 420, 595, 596, 391, 392, &end # # 0 AMB 10-2:1288 0 AMB 10-1:1288 4.50 (# 1288:10 Double Ambig) &rst ixpk= 1288, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 853, 854, 968, igr2= 831,1019, &end # # 118 VAL MGY 106 THR HN 5.50 (# 1289:10 Unique 4.69, 6.23 A) &rst ixpk= 1289, nxpk= 10, iat= -1,1580, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1793,1794,1795,1797,1798,1799, &end # # 44 VAL MGX 106 THR HN 5.50 (# 1290:10 Unique 5.68, 6.60 A) &rst ixpk= 1290, nxpk= 10, iat= -1,1580, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 650, 651, 652, 654, 655, 656, &end # # 90 VAL HN 120 TRP HN 5.50 (# 1292:10 Unique 4.51, 4.60 A) &rst ixpk= 1292, nxpk= 10, iat=1351,1817, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 44 VAL HN 43 ILE HN 5.50 (# 1295:10 Unique 4.38, 4.43 A) &rst ixpk= 1295, nxpk= 10, iat= 644, 625, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 43 ILE HA 43 ILE HN 3.50 (# 1297:10 Unique 2.95, 2.97 A) &rst ixpk= 1297, nxpk= 10, iat= 627, 625, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 24 LEU HA 43 ILE HN 5.50 (# 1298:10 Unique 4.48, 4.54 A) &rst ixpk= 1298, nxpk= 10, iat= 348, 625, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 42 GLU HG+ 43 ILE HN 5.50 (# 1299:10 Unique 3.75, 4.54 A) &rst ixpk= 1299, nxpk= 10, iat= -1, 625, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 617, 618, &end # # 90 VAL MGY 79 ILE HN 5.50 (# 1302:10 Unique 4.91, 6.60 A) &rst ixpk= 1302, nxpk= 10, iat= -1,1167, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1357,1358,1359,1361,1362,1363, &end # # 94 SER HB+ 97 TYR HN 5.50 (# 1303:10 Unique 2.11, 2.98 A) &rst ixpk= 1303, nxpk= 10, iat= -1,1454, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1420,1421, &end # # 99 PRO HD- 98 GLY HN 7.00 (# 1304:10 Unique 4.65, 4.90 A) &rst ixpk= 1304, nxpk= 10, iat= -1,1475, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1=1483,1484, &end # # 118 VAL MGY 113 TYR HN 7.00 (# 1307:10 Unique 6.10, 7.74 A) &rst ixpk= 1307, nxpk= 10, iat= -1,1704, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr1=1793,1794,1795,1797,1798,1799, &end # # 114 PRO HB+ 113 TYR HN 5.50 (# 1309:10 Unique 4.59, 5.81 A) &rst ixpk= 1309, nxpk= 10, iat= -1,1704, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1732,1733, &end # # 36 PRO HB+ 37 ALA HN 7.00 (# 1310:10 Unique 2.15, 3.87 A) &rst ixpk= 1310, nxpk= 10, iat= -1, 542, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 535, 536, &end # # 91 TYR HD 92 GLY HN 4.50 (# 1317:10 Unique 2.97, 4.08 A) &rst ixpk= 1317, nxpk= 10, iat= -1,1388, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1375,1384, &end # # 91 TYR HB+ 92 GLY HN 3.50 (# 1319:10 Unique 1.97, 2.92 A) &rst ixpk= 1319, nxpk= 10, iat= -1,1388, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1371,1372, &end # # 100 ALA HN 76 GLY HN 4.50 (# 1320:10 Unique 2.85, 2.93 A) &rst ixpk= 1320, nxpk= 10, iat=1496,1129, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:1321 76 GLY HN 3.50 (# 1321:10 Single Ambig) &rst ixpk= 1321, nxpk= 10, iat= -1,1129, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1131,1132,1420,1421, &end # # 75 GLY HA+ 76 GLY HN 4.50 (# 1322:10 Unique 2.48, 2.62 A) &rst ixpk= 1322, nxpk= 10, iat= -1,1129, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1124,1125, &end # # 0 AMB 10-2:1323 109 ILE HN 5.50 (# 1323:10 Single Ambig) &rst ixpk= 1323, nxpk= 10, iat= -1,1631, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1=1729,1730,1791, &end # # 105 SER HN 103 ALA HN 5.50 (# 1324:10 Unique 4.26, 4.28 A) &rst ixpk= 1324, nxpk= 10, iat=1569,1540, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 93 TYR HA 93 TYR HN 5.50 (# 1325:10 Unique 2.90, 2.91 A) &rst ixpk= 1325, nxpk= 10, iat=1397,1395, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 97 TYR HD 97 TYR HN 5.50 (# 1326:10 Unique 3.30, 4.05 A) &rst ixpk= 1326, nxpk= 10, iat= -1,1454, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1462,1471, &end # # 0 AMB 10-2:1330 21 LYS HN 4.50 (# 1330:10 Single Ambig) &rst ixpk= 1330, nxpk= 10, iat= -1, 287, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 856, 857, 858, 257, 258, 259, &end # # 0 AMB 10-2:1331 0 AMB 10-1:1331 3.50 (# 1331:10 Double Ambig) &rst ixpk= 1331, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 853, 854,1616,1617, igr2= 843,1609, &end # # 26 ARG HG+ 41 LYS HN 5.50 (# 1334:10 Unique 3.07, 3.83 A) &rst ixpk= 1334, nxpk= 10, iat= -1, 588, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 391, 392, &end # # 64 MET HB2 61 SER HN 7.00 (# 1335:10 Unique 5.01, 5.08 A) &rst ixpk= 1335, nxpk= 10, iat= 967, 933, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 78 ARG HB- 78 ARG HN 5.50 (# 1338:10 Unique 2.66, 3.05 A) &rst ixpk= 1338, nxpk= 10, iat= -1,1143, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1147,1148, &end # # 0 AMB 10-2:1339 78 ARG HN 4.50 (# 1339:10 Single Ambig) &rst ixpk= 1339, nxpk= 10, iat= -1,1143, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1377,1382,1536, &end # # 91 TYR HN 78 ARG HN 4.50 (# 1340:10 Unique 2.83, 2.88 A) &rst ixpk= 1340, nxpk= 10, iat=1367,1143, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 12 VAL HA 45 ARG HE 5.50 (# 1341:10 Unique 2.78, 3.17 A) &rst ixpk= 1341, nxpk= 10, iat= 164, 673, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 93 TYR HD 93 TYR HN 5.50 (# 1342:10 Unique 2.91, 4.01 A) &rst ixpk= 1342, nxpk= 10, iat= -1,1395, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1403,1412, &end # # 93 TYR HD 94 SER HN 5.50 (# 1344:10 Unique 3.25, 4.56 A) &rst ixpk= 1344, nxpk= 10, iat= -1,1416, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1403,1412, &end # # 52 TYR HD 55 ASP HN 5.50 (# 1345:10 Unique 2.53, 4.21 A) &rst ixpk= 1345, nxpk= 10, iat= -1, 831, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 791, 800, &end # # 96 ALA HA 97 TYR HN 7.00 (# 1349:10 Unique 3.24, 3.51 A) &rst ixpk= 1349, nxpk= 10, iat=1446,1454, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 94 SER HB- 97 TYR HN 7.00 (# 1351:10 Unique 2.11, 2.98 A) &rst ixpk= 1351, nxpk= 10, iat= -1,1454, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1=1420,1421, &end # # 6 LEU HN 5 ASP HN 5.50 (# 1353:10 Unique 4.32, 4.35 A) &rst ixpk= 1353, nxpk= 10, iat= 69, 57, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:1354 120 TRP HE1 7.00 (# 1354:10 Single Ambig) &rst ixpk= 1354, nxpk= 10, iat= -1,1827, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1=1584,1525, &end # # 0 AMB 10-2:1355 0 AMB 10-1:1355 5.50 (# 1355:10 Double Ambig) &rst ixpk= 1355, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.53, r4=10.03, igr1= 123, 124, 125, 856, 857, 858, 130, 131, 132, igr2=1031,1032, 684, &end
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