NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
492486 | 2kcw | 16098 | cing | 1-original | 5 | AMBER | distance | NOE | ambi |
# # 114 VAL MGX 114 VAL HA 2.80 (# 0:25 Unique 2.34, 3.11 A) &rst ixpk= 0, nxpk= 25, iat= -1,1763, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, rk2=20.0, rk3=20.0, ir6=1, ialtd=1, igr1=1767,1768,1769,1771,1772,1773, &end # # 0 AMB 25-2:1 114 VAL HA 2.80 (# 1:25 Single Ambig) &rst ixpk= 1, nxpk= 25, iat= -1,1763, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1767,1768,1769,1771,1772,1773,1649,1650,1651,1653, 1654,1655, &end # # 0 AMB 25-2:2 114 VAL HA 3.50 (# 2:25 Single Ambig) &rst ixpk= 2, nxpk= 25, iat= -1,1763, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1808,1809,1808,1809, &end # # 114 VAL HB 114 VAL HA 3.50 (# 3:25 Unique 3.01, 3.02 A) &rst ixpk= 3, nxpk= 25, iat=1765,1763, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 114 VAL HN 114 VAL HA 2.80 (# 4:25 Unique 2.79, 2.80 A) &rst ixpk= 4, nxpk= 25, iat=1761,1763, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 92 VAL HN 92 VAL HA 2.80 (# 5:25 Unique 2.82, 2.82 A) &rst ixpk= 5, nxpk= 25, iat=1438,1440, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 25-2:6 92 VAL HA 2.80 (# 6:25 Single Ambig) &rst ixpk= 6, nxpk= 25, iat= -1,1440, r1= 0.00, r2= 1.80, r3= 3.66, r4= 4.41, igr1=1490,1491,1492,1423,1424, &end # # 92 VAL MGX 92 VAL HA 2.80 (# 7:25 Unique 2.57, 3.11 A) &rst ixpk= 7, nxpk= 25, iat= -1,1440, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1444,1445,1446,1448,1449,1450, &end # # 0 AMB 25-2:8 92 VAL HA 2.80 (# 8:25 Single Ambig) &rst ixpk= 8, nxpk= 25, iat= -1,1440, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1444,1445,1446,1448,1449,1450,1204,1205,1206,1208, 1209,1210, &end # # 92 VAL HB 92 VAL HA 3.50 (# 9:25 Unique 3.02, 3.02 A) &rst ixpk= 9, nxpk= 25, iat=1442,1440, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 25-2:10 92 VAL HA 3.50 (# 10:25 Single Ambig) &rst ixpk= 10, nxpk= 25, iat= -1,1440, r1= 0.00, r2= 1.80, r3= 4.58, r4= 5.33, igr1=1167,1168,1169,1423,1424, &end # # 37 THR MG2 37 THR HA 2.80 (# 11:25 Unique 2.73, 3.37 A) &rst ixpk= 11, nxpk= 25, iat= -1, 590, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 594, 595, 596, &end # # 43 VAL MGY 43 VAL HA 2.80 (# 12:25 Unique 2.35, 3.11 A) &rst ixpk= 12, nxpk= 25, iat= -1, 684, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 688, 689, 690, 692, 693, 694, &end # # 43 VAL MGX 43 VAL HA 2.80 (# 13:25 Unique 2.35, 3.11 A) &rst ixpk= 13, nxpk= 25, iat= -1, 684, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 688, 689, 690, 692, 693, 694, &end # # 43 VAL HB 43 VAL HA 3.50 (# 14:25 Unique 3.02, 3.02 A) &rst ixpk= 14, nxpk= 25, iat= 686, 684, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 37 THR HN 37 THR HA 3.50 (# 15:25 Unique 2.88, 2.90 A) &rst ixpk= 15, nxpk= 25, iat= 588, 590, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 25-2:16 37 THR HA 2.80 (# 16:25 Single Ambig) &rst ixpk= 16, nxpk= 25, iat= -1, 590, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 640, 641, 640, 641, &end # # 0 AMB 25-2:17 17 VAL HA 2.80 (# 17:25 Single Ambig) &rst ixpk= 17, nxpk= 25, iat= -1, 274, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 762, 763, 764, 766, 767, 768, 762, 763, 764, 766, 767, 768, &end # # 17 VAL HB 17 VAL HA 3.50 (# 18:25 Unique 3.02, 3.02 A) &rst ixpk= 18, nxpk= 25, iat= 276, 274, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 17 VAL HN 17 VAL HA 2.80 (# 19:25 Unique 2.75, 2.75 A) &rst ixpk= 19, nxpk= 25, iat= 272, 274, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 90 VAL HN 90 VAL HA 2.80 (# 20:25 Unique 2.80, 2.82 A) &rst ixpk= 20, nxpk= 25, iat=1403,1405, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 90 VAL MGX 90 VAL HA 2.80 (# 21:25 Unique 2.32, 3.11 A) &rst ixpk= 21, nxpk= 25, iat= -1,1405, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1409,1410,1411,1413,1414,1415, &end # # 90 VAL MGY 90 VAL HA 2.80 (# 22:25 Unique 2.32, 3.11 A) &rst ixpk= 22, nxpk= 25, iat= -1,1405, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1409,1410,1411,1413,1414,1415, &end # # 0 AMB 25-2:23 90 VAL HA 2.80 (# 23:25 Single Ambig) &rst ixpk= 23, nxpk= 25, iat= -1,1405, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1=1458,1459,1407, &end # # 93 GLU HB- 90 VAL HA 2.80 (# 24:25 Unique 2.70, 3.60 A) &rst ixpk= 24, nxpk= 25, iat= -1,1405, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1458,1459, &end # # 19 ILE MG2 19 ILE HA 2.80 (# 25:25 Unique 2.59, 3.26 A) &rst ixpk= 25, nxpk= 25, iat= -1, 300, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 304, 305, 306, &end # # 90 VAL MGX 87 VAL HA 2.80 (# 26:25 Unique 2.00, 3.67 A) &rst ixpk= 26, nxpk= 25, iat= -1,1358, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1409,1410,1411,1413,1414,1415, &end # # 43 VAL MGY 17 VAL HA 4.50 (# 28:25 Unique 2.99, 5.11 A) &rst ixpk= 28, nxpk= 25, iat= -1, 274, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 688, 689, 690, 692, 693, 694, &end # # 93 GLU HN 90 VAL HA 3.50 (# 29:25 Unique 3.46, 3.50 A) &rst ixpk= 29, nxpk= 25, iat=1454,1405, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 19 ILE HN 19 ILE HA 3.50 (# 30:25 Unique 2.79, 2.80 A) &rst ixpk= 30, nxpk= 25, iat= 298, 300, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 90 VAL HN 87 VAL HA 3.50 (# 31:25 Unique 2.86, 2.90 A) &rst ixpk= 31, nxpk= 25, iat=1403,1358, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 87 VAL HN 87 VAL HA 4.50 (# 32:25 Unique 2.75, 2.79 A) &rst ixpk= 32, nxpk= 25, iat=1356,1358, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 87 VAL HB 87 VAL HA 3.50 (# 33:25 Unique 3.02, 3.02 A) &rst ixpk= 33, nxpk= 25, iat=1360,1358, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 19 ILE HG1+ 19 ILE HA 3.50 (# 34:25 Unique 2.28, 2.64 A) &rst ixpk= 34, nxpk= 25, iat= -1, 300, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 308, 309, &end # # 49 GLU HN 48 PRO HA 3.50 (# 35:25 Unique 3.32, 3.33 A) &rst ixpk= 35, nxpk= 25, iat= 786, 782, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 48 PRO HB- 48 PRO HA 2.80 (# 36:25 Unique 2.30, 2.51 A) &rst ixpk= 36, nxpk= 25, iat= -1, 782, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 779, 780, &end # # 0 AMB 25-2:37 48 PRO HA 3.50 (# 37:25 Single Ambig) &rst ixpk= 37, nxpk= 25, iat= -1, 782, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 776, 777, 832, &end # # 19 ILE HB 19 ILE HA 3.50 (# 38:25 Unique 3.01, 3.01 A) &rst ixpk= 38, nxpk= 25, iat= 302, 300, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 13 GLY HA- 48 PRO HA 3.50 (# 39:25 Unique 1.94, 2.43 A) &rst ixpk= 39, nxpk= 25, iat= -1, 782, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 218, 219, &end # # 48 PRO HG+ 48 PRO HA 3.50 (# 40:25 Unique 3.85, 3.94 A) &rst ixpk= 40, nxpk= 25, iat= -1, 782, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 776, 777, &end # # 128 SER HN 128 SER HB+ 3.50 (# 41:25 Unique 2.35, 2.94 A) &rst ixpk= 41, nxpk= 25, iat=1995, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1999,2000, &end # # 128 SER HN 128 SER HB- 3.50 (# 42:25 Unique 2.35, 2.94 A) &rst ixpk= 42, nxpk= 25, iat=1995, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1999,2000, &end # # 130 VAL HN 128 SER HB+ 4.50 (# 43:25 Unique 2.90, 3.85 A) &rst ixpk= 43, nxpk= 25, iat=2021, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1999,2000, &end # # 130 VAL HN 128 SER HB- 4.50 (# 44:25 Unique 2.90, 3.85 A) &rst ixpk= 44, nxpk= 25, iat=2021, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1999,2000, &end # # 4 SER HN 4 SER HB+ 4.50 (# 45:25 Unique 3.19, 3.62 A) &rst ixpk= 45, nxpk= 25, iat= 56, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 60, 61, &end # # 5 ILE HN 4 SER HB+ 2.80 (# 46:25 Unique 2.60, 2.90 A) &rst ixpk= 46, nxpk= 25, iat= 67, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 60, 61, &end # # 4 SER HN 4 SER HB- 3.50 (# 47:25 Unique 3.19, 3.62 A) &rst ixpk= 47, nxpk= 25, iat= 56, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 60, 61, &end # # 5 ILE HN 4 SER HB- 2.80 (# 48:25 Unique 2.60, 2.90 A) &rst ixpk= 48, nxpk= 25, iat= 67, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 60, 61, &end # # 0 AMB 25-2:49 80 PRO HA 3.50 (# 49:25 Single Ambig) &rst ixpk= 49, nxpk= 25, iat= -1,1275, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1314,1315,1314,1315, &end # # 0 AMB 25-2:51 0 AMB 25-1:51 3.50 (# 51:25 Double Ambig) &rst ixpk= 51, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 490, 520, igr2= 511, 512, 511, 512, &end # # 96 LEU HA 100 PRO HA 3.50 (# 52:25 Unique 3.55, 3.57 A) &rst ixpk= 52, nxpk= 25, iat=1498,1563, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 46 PHE HN 45 SER HB+ 3.50 (# 53:25 Unique 3.73, 4.05 A) &rst ixpk= 53, nxpk= 25, iat= 733, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 726, 727, &end # # 46 PHE HN 45 SER HB- 4.50 (# 54:25 Unique 3.73, 4.05 A) &rst ixpk= 54, nxpk= 25, iat= 733, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 726, 727, &end # # 21 CYS HB+ 21 CYS HA 2.80 (# 55:25 Unique 2.48, 2.78 A) &rst ixpk= 55, nxpk= 25, iat= -1, 343, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 345, 346, &end # # 124 VAL HB 124 VAL HA 3.50 (# 57:25 Unique 3.02, 3.02 A) &rst ixpk= 57, nxpk= 25, iat=1938,1936, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 69 SER HA 69 SER HB- 2.80 (# 58:25 Unique 2.46, 2.78 A) &rst ixpk= 58, nxpk= 25, iat=1106, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1108,1109, &end # # 104 THR MG2 104 THR HA 3.50 (# 59:25 Unique 3.54, 3.90 A) &rst ixpk= 59, nxpk= 25, iat= -1,1617, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1621,1622,1623, &end # # 120 VAL HB 120 VAL HA 3.50 (# 60:25 Unique 3.01, 3.01 A) &rst ixpk= 60, nxpk= 25, iat=1873,1871, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 73 MET HB+ 104 THR HA 4.50 (# 61:25 Unique 1.98, 2.85 A) &rst ixpk= 61, nxpk= 25, iat= -1,1617, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1160,1161, &end # # 52 LEU HN 51 PRO HA 2.80 (# 62:25 Unique 2.51, 2.54 A) &rst ixpk= 62, nxpk= 25, iat= 825, 821, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 98 MET HN 97 SER HA 4.50 (# 64:25 Unique 3.53, 3.54 A) &rst ixpk= 64, nxpk= 25, iat=1526,1517, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 45 SER HB- 45 SER HA 2.80 (# 67:25 Unique 2.52, 2.79 A) &rst ixpk= 67, nxpk= 25, iat= -1, 724, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 726, 727, &end # # 144 TYR HB- 144 TYR HA 2.80 (# 68:25 Unique 2.44, 2.78 A) &rst ixpk= 68, nxpk= 25, iat= -1,2241, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=2243,2244, &end # # 144 TYR HB+ 144 TYR HA 2.80 (# 69:25 Unique 2.44, 2.78 A) &rst ixpk= 69, nxpk= 25, iat= -1,2241, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=2243,2244, &end # # 0 AMB 25-2:70 144 TYR HA 3.50 (# 70:25 Single Ambig) &rst ixpk= 70, nxpk= 25, iat= -1,2241, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2266,2267,2268,2270,2271,2272,2266,2267,2268,2270, 2271,2272, &end # # 92 VAL MGX 89 ARG HA 3.50 (# 71:25 Unique 2.84, 4.23 A) &rst ixpk= 71, nxpk= 25, iat= -1,1381, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1444,1445,1446,1448,1449,1450, &end # # 34 GLU HB- 34 GLU HA 2.80 (# 72:25 Unique 2.41, 2.79 A) &rst ixpk= 72, nxpk= 25, iat= -1, 530, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 532, 533, &end # # 0 AMB 25-2:73 0 AMB 25-1:73 2.80 (# 73:25 Double Ambig) &rst ixpk= 73, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1= 535, 536, 606, 607, igr2= 530, 604, &end # # 14 GLU HG- 14 GLU HA 2.80 (# 74:25 Unique 2.16, 2.80 A) &rst ixpk= 74, nxpk= 25, iat= -1, 225, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 230, 231, &end # # 0 AMB 25-2:75 14 GLU HA 2.80 (# 75:25 Single Ambig) &rst ixpk= 75, nxpk= 25, iat= -1, 225, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 227, 228, 227, 228, &end # # 0 AMB 25-2:76 22 ARG HA 2.80 (# 76:25 Single Ambig) &rst ixpk= 76, nxpk= 25, iat= -1, 354, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 356, 357, 359, 360, &end # # 0 AMB 25-2:77 14 GLU HA 2.80 (# 77:25 Single Ambig) &rst ixpk= 77, nxpk= 25, iat= -1, 225, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 278, 279, 280, 282, 283, 284, 278, 279, 280, 282, 283, 284, &end # # 114 VAL MGY 111 GLU HA 3.50 (# 78:25 Unique 2.00, 3.95 A) &rst ixpk= 78, nxpk= 25, iat= -1,1721, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1767,1768,1769,1771,1772,1773, &end # # 111 GLU HG+ 111 GLU HA 2.80 (# 79:25 Unique 2.18, 2.99 A) &rst ixpk= 79, nxpk= 25, iat= -1,1721, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1726,1727, &end # # 0 AMB 25-2:80 111 GLU HA 2.80 (# 80:25 Single Ambig) &rst ixpk= 80, nxpk= 25, iat= -1,1721, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1723,1724,1723,1724, &end # # 114 VAL MGX 111 GLU HA 2.80 (# 81:25 Unique 2.00, 3.95 A) &rst ixpk= 81, nxpk= 25, iat= -1,1721, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1767,1768,1769,1771,1772,1773, &end # # 93 GLU HG+ 93 GLU HA 2.80 (# 82:25 Unique 2.25, 2.68 A) &rst ixpk= 82, nxpk= 25, iat= -1,1456, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1461,1462, &end # # 93 GLU HG- 93 GLU HA 2.80 (# 83:25 Unique 2.25, 2.68 A) &rst ixpk= 83, nxpk= 25, iat= -1,1456, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1461,1462, &end # # 93 GLU HB- 93 GLU HA 2.80 (# 84:25 Unique 2.58, 2.82 A) &rst ixpk= 84, nxpk= 25, iat= -1,1456, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1458,1459, &end # # 96 LEU HB+ 93 GLU HA 2.80 (# 85:25 Unique 2.45, 3.14 A) &rst ixpk= 85, nxpk= 25, iat= -1,1456, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1500,1501, &end # # 96 LEU HG 93 GLU HA 4.50 (# 86:25 Unique 4.50, 4.51 A) &rst ixpk= 86, nxpk= 25, iat=1503,1456, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 96 LEU HB- 93 GLU HA 3.50 (# 87:25 Unique 2.45, 3.14 A) &rst ixpk= 87, nxpk= 25, iat= -1,1456, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1500,1501, &end # # 92 VAL MGY 93 GLU HA 3.50 (# 88:25 Unique 3.39, 5.53 A) &rst ixpk= 88, nxpk= 25, iat= -1,1456, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1444,1445,1446,1448,1449,1450, &end # # 0 AMB 25-2:89 93 GLU HA 2.80 (# 89:25 Single Ambig) &rst ixpk= 89, nxpk= 25, iat= -1,1456, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1505,1506,1507,1509,1510,1511,1505,1506,1507,1509, 1510,1511, &end # # 44 ARG HB+ 44 ARG HA 2.80 (# 91:25 Unique 2.47, 2.80 A) &rst ixpk= 91, nxpk= 25, iat= -1, 700, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 702, 703, &end # # 0 AMB 25-2:92 44 ARG HA 2.80 (# 92:25 Single Ambig) &rst ixpk= 92, nxpk= 25, iat= -1, 700, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 705, 706, 705, 706, &end # # 0 AMB 25-2:93 44 ARG HA 2.80 (# 93:25 Single Ambig) &rst ixpk= 93, nxpk= 25, iat= -1, 700, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 278, 279, 280, 282, 283, 284, 278, 279, 280, 282, 283, 284, &end # # 45 SER HN 45 SER HA 3.50 (# 94:25 Unique 2.95, 2.95 A) &rst ixpk= 94, nxpk= 25, iat= 722, 724, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 94 HIS HB+ 94 HIS HA 2.80 (# 95:25 Unique 2.76, 2.85 A) &rst ixpk= 95, nxpk= 25, iat= -1,1471, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1473,1474, &end # # 118 LYS HG+ 118 LYS HA 3.50 (# 96:25 Unique 2.03, 2.65 A) &rst ixpk= 96, nxpk= 25, iat= -1,1827, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1832,1833, &end # # 66 MET HN 54 VAL HA 3.50 (# 97:25 Unique 3.45, 3.54 A) &rst ixpk= 97, nxpk= 25, iat=1049, 870, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 95 ALA HN 94 HIS HA 3.50 (# 98:25 Unique 3.54, 3.55 A) &rst ixpk= 98, nxpk= 25, iat=1486,1471, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 25-2:99 0 AMB 25-1:99 2.80 (# 99:25 Double Ambig) &rst ixpk= 99, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 352, 272, igr2= 354, 225, &end # # 0 AMB 25-2:100 94 HIS HA 2.80 (# 100:25 Single Ambig) &rst ixpk= 100, nxpk= 25, iat= -1,1471, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1519,1520,1519,1520, &end # # 54 VAL MGX 54 VAL HA 3.50 (# 101:25 Unique 2.15, 3.27 A) &rst ixpk= 101, nxpk= 25, iat= -1, 870, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 874, 875, 876, 878, 879, 880, &end # # 41 ASP HB+ 38 GLU HA 3.50 (# 102:25 Unique 2.85, 3.48 A) &rst ixpk= 102, nxpk= 25, iat= -1, 604, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 655, 656, &end # # 113 ALA HN 112 GLN HA 3.50 (# 103:25 Unique 3.53, 3.56 A) &rst ixpk= 103, nxpk= 25, iat=1751,1736, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 47 LEU HB+ 47 LEU HA 2.80 (# 104:25 Unique 2.68, 2.82 A) &rst ixpk= 104, nxpk= 25, iat= -1, 755, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 757, 758, &end # # 47 LEU HB- 47 LEU HA 2.80 (# 105:25 Unique 2.68, 2.82 A) &rst ixpk= 105, nxpk= 25, iat= -1, 755, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 757, 758, &end # # 112 GLN HG+ 112 GLN HA 2.80 (# 106:25 Unique 2.14, 2.80 A) &rst ixpk= 106, nxpk= 25, iat= -1,1736, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1741,1742, &end # # 0 AMB 25-2:107 0 AMB 25-1:107 2.80 (# 107:25 Double Ambig) &rst ixpk= 107, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.44, r4= 5.19, igr1= 190, 191, 190, 191, 928, 929, 928, 929, igr2= 188, 926, &end # # 0 AMB 25-2:108 112 GLN HA 2.80 (# 108:25 Single Ambig) &rst ixpk= 108, nxpk= 25, iat= -1,1736, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1738,1739,1738,1739, &end # # 91 LEU HN 91 LEU HA 3.50 (# 109:25 Unique 2.76, 2.78 A) &rst ixpk= 109, nxpk= 25, iat=1419,1421, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 119 LYS HN 119 LYS HA 2.80 (# 110:25 Unique 2.77, 2.77 A) &rst ixpk= 110, nxpk= 25, iat=1847,1849, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 108 GLU HB- 108 GLU HA 2.80 (# 111:25 Unique 2.27, 2.82 A) &rst ixpk= 111, nxpk= 25, iat= -1,1675, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1677,1678, &end # # 108 GLU HG- 108 GLU HA 2.80 (# 112:25 Unique 2.03, 2.66 A) &rst ixpk= 112, nxpk= 25, iat= -1,1675, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1680,1681, &end # # 36 ARG HB+ 36 ARG HA 2.80 (# 114:25 Unique 2.37, 2.73 A) &rst ixpk= 114, nxpk= 25, iat= -1, 566, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 568, 569, &end # # 0 AMB 25-2:115 108 GLU HA 2.80 (# 115:25 Single Ambig) &rst ixpk= 115, nxpk= 25, iat= -1,1675, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=2186,2187,2188,2190,2191,2192,2186,2187,2188,2190, 2191,2192, &end # # 0 AMB 25-2:116 91 LEU HA 3.50 (# 116:25 Single Ambig) &rst ixpk= 116, nxpk= 25, iat= -1,1421, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1409,1410,1411,1413,1414,1415,1204,1205,1206,1208, 1209,1210, &end # # 78 ILE HB 78 ILE HA 3.50 (# 117:25 Unique 3.00, 3.01 A) &rst ixpk= 117, nxpk= 25, iat=1238,1236, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 25-2:118 11 GLU HA 3.50 (# 118:25 Single Ambig) &rst ixpk= 118, nxpk= 25, iat= -1, 188, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 193, 194, 193, 194, &end # # 63 VAL MGY 56 VAL HA 2.80 (# 120:25 Unique 2.90, 4.60 A) &rst ixpk= 120, nxpk= 25, iat= -1, 896, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1012,1013,1014,1016,1017,1018, &end # # 42 LEU MDY 42 LEU HA 3.50 (# 121:25 Unique 3.53, 4.70 A) &rst ixpk= 121, nxpk= 25, iat= -1, 665, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 672, 673, 674, 676, 677, 678, &end # # 0 AMB 25-2:122 16 LEU HA 2.80 (# 122:25 Single Ambig) &rst ixpk= 122, nxpk= 25, iat= -1, 255, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 262, 263, 264, 266, 267, 268, 262, 263, 264, 266, 267, 268, &end # # 16 LEU HN 16 LEU HA 3.50 (# 123:25 Unique 2.85, 2.86 A) &rst ixpk= 123, nxpk= 25, iat= 253, 255, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 8 SER HB+ 8 SER HA 2.80 (# 124:25 Unique 2.26, 2.58 A) &rst ixpk= 124, nxpk= 25, iat= -1, 136, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 138, 139, &end # # 33 ALA MB 32 SER HA 4.50 (# 125:25 Unique 4.33, 5.16 A) &rst ixpk= 125, nxpk= 25, iat= -1, 509, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 522, 523, 524, &end # # 129 GLU HB- 129 GLU HA 2.80 (# 126:25 Unique 2.40, 2.74 A) &rst ixpk= 126, nxpk= 25, iat= -1,2008, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=2010,2011, &end # # 77 PHE HB- 77 PHE HA 3.50 (# 127:25 Unique 2.51, 2.78 A) &rst ixpk= 127, nxpk= 25, iat= -1,1216, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1218,1219, &end # # 0 AMB 25-2:128 74 ASP HA 3.50 (# 128:25 Single Ambig) &rst ixpk= 128, nxpk= 25, iat= -1,1175, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1152,1638,1639, &end # # 0 AMB 25-2:129 35 TYR HA 3.50 (# 129:25 Single Ambig) &rst ixpk= 129, nxpk= 25, iat= -1, 545, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 543, 588, &end # # 44 ARG HB+ 41 ASP HA 2.80 (# 133:25 Unique 2.71, 3.45 A) &rst ixpk= 133, nxpk= 25, iat= -1, 653, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 702, 703, &end # # 0 AMB 25-2:134 25 ASP HA 2.80 (# 134:25 Single Ambig) &rst ixpk= 134, nxpk= 25, iat= -1, 405, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 407, 408, 407, 408, &end # # 74 ASP HB+ 74 ASP HA 2.80 (# 135:25 Unique 2.38, 2.80 A) &rst ixpk= 135, nxpk= 25, iat= -1,1175, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1177,1178, &end # # 74 ASP HB- 74 ASP HA 2.80 (# 136:25 Unique 2.38, 2.80 A) &rst ixpk= 136, nxpk= 25, iat= -1,1175, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1177,1178, &end # # 35 TYR HB+ 35 TYR HA 2.80 (# 137:25 Unique 2.56, 2.83 A) &rst ixpk= 137, nxpk= 25, iat= -1, 545, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 547, 548, &end # # 35 TYR HB- 35 TYR HA 3.50 (# 138:25 Unique 2.56, 2.83 A) &rst ixpk= 138, nxpk= 25, iat= -1, 545, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 547, 548, &end # # 38 GLU HB+ 35 TYR HA 2.80 (# 139:25 Unique 2.58, 3.57 A) &rst ixpk= 139, nxpk= 25, iat= -1, 545, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 606, 607, &end # # 75 ALA HN 74 ASP HA 3.50 (# 140:25 Unique 3.50, 3.53 A) &rst ixpk= 140, nxpk= 25, iat=1185,1175, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 66 MET ME 95 ALA HA 2.80 (# 141:25 Unique 2.39, 3.53 A) &rst ixpk= 141, nxpk= 25, iat= -1,1488, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1=1060,1061,1062, &end # # 68 LEU MDX 95 ALA HA 3.50 (# 142:25 Unique 1.97, 3.89 A) &rst ixpk= 142, nxpk= 25, iat= -1,1488, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1094,1095,1096,1098,1099,1100, &end # # 19 ILE HN 18 ALA HA 3.50 (# 143:25 Unique 3.53, 3.54 A) &rst ixpk= 143, nxpk= 25, iat= 298, 290, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 56 VAL MGX 60 ASP HA 2.80 (# 144:25 Unique 2.88, 4.00 A) &rst ixpk= 144, nxpk= 25, iat= -1, 965, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 900, 901, 902, 904, 905, 906, &end # # 81 ASP HB+ 81 ASP HA 2.80 (# 145:25 Unique 2.56, 2.83 A) &rst ixpk= 145, nxpk= 25, iat= -1,1281, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1283,1284, &end # # 21 CYS HB- 18 ALA HA 3.50 (# 146:25 Unique 2.84, 3.25 A) &rst ixpk= 146, nxpk= 25, iat= -1, 290, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 345, 346, &end # # 0 AMB 25-2:147 59 ARG HA 2.80 (# 147:25 Single Ambig) &rst ixpk= 147, nxpk= 25, iat= -1, 941, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 946, 947, 946, 947, &end # # 71 GLN HB- 71 GLN HA 2.80 (# 148:25 Unique 2.37, 2.73 A) &rst ixpk= 148, nxpk= 25, iat= -1,1124, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1126,1127, &end # # 71 GLN HG- 71 GLN HA 2.80 (# 149:25 Unique 2.56, 2.86 A) &rst ixpk= 149, nxpk= 25, iat= -1,1124, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1129,1130, &end # # 0 AMB 25-2:150 0 AMB 25-1:150 2.80 (# 150:25 Double Ambig) &rst ixpk= 150, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1=1129,1130, 120, 121, igr2=1124, 112, &end # # 68 LEU MDX 71 GLN HA 2.80 (# 151:25 Unique 2.00, 4.25 A) &rst ixpk= 151, nxpk= 25, iat= -1,1124, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1094,1095,1096,1098,1099,1100, &end # # 36 ARG HB+ 33 ALA HA 3.50 (# 152:25 Unique 2.06, 2.72 A) &rst ixpk= 152, nxpk= 25, iat= -1, 520, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 568, 569, &end # # 33 ALA MB 33 ALA HA 2.80 (# 153:25 Unique 2.22, 2.63 A) &rst ixpk= 153, nxpk= 25, iat= -1, 520, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 522, 523, 524, &end # # 60 ASP HN 59 ARG HA 3.50 (# 154:25 Unique 3.25, 3.29 A) &rst ixpk= 154, nxpk= 25, iat= 963, 941, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 31 LEU HB- 31 LEU HA 2.80 (# 155:25 Unique 2.58, 2.82 A) &rst ixpk= 155, nxpk= 25, iat= -1, 490, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 492, 493, &end # # 49 GLU HN 49 GLU HA 3.50 (# 156:25 Unique 2.94, 2.94 A) &rst ixpk= 156, nxpk= 25, iat= 786, 788, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 31 LEU HN 31 LEU HA 3.50 (# 157:25 Unique 2.75, 2.79 A) &rst ixpk= 157, nxpk= 25, iat= 488, 490, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 50 ALA HN 49 GLU HA 3.50 (# 158:25 Unique 3.01, 3.08 A) &rst ixpk= 158, nxpk= 25, iat= 801, 788, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 59 ARG HN 60 ASP HA 4.50 (# 159:25 Unique 4.58, 4.60 A) &rst ixpk= 159, nxpk= 25, iat= 939, 965, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 25-2:160 127 ARG HA 2.80 (# 160:25 Single Ambig) &rst ixpk= 160, nxpk= 25, iat= -1,1973, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=2186,2187,2188,2190,2191,2192,2186,2187,2188,2190, 2191,2192, &end # # 0 AMB 25-2:161 127 ARG HA 3.50 (# 161:25 Single Ambig) &rst ixpk= 161, nxpk= 25, iat= -1,1973, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1978,1979,1978,1979, &end # # 127 ARG HB+ 127 ARG HA 2.80 (# 162:25 Unique 2.27, 2.51 A) &rst ixpk= 162, nxpk= 25, iat= -1,1973, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1975,1976, &end # # 0 AMB 25-2:163 137 TYR HA 2.80 (# 163:25 Single Ambig) &rst ixpk= 163, nxpk= 25, iat= -1,2125, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=2127,2128,2127,2128, &end # # 6 ARG HB+ 6 ARG HA 2.80 (# 164:25 Unique 2.37, 2.45 A) &rst ixpk= 164, nxpk= 25, iat= -1, 88, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 90, 91, &end # # 6 ARG HB- 6 ARG HA 2.80 (# 165:25 Unique 2.37, 2.45 A) &rst ixpk= 165, nxpk= 25, iat= -1, 88, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 90, 91, &end # # 0 AMB 25-2:166 49 GLU HA 2.80 (# 166:25 Single Ambig) &rst ixpk= 166, nxpk= 25, iat= -1, 788, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 790, 791, 793, 794, &end # # 59 ARG HN 59 ARG HA 2.80 (# 167:25 Unique 2.88, 2.91 A) &rst ixpk= 167, nxpk= 25, iat= 939, 941, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 52 LEU HN 52 LEU HA 3.50 (# 168:25 Unique 2.94, 2.94 A) &rst ixpk= 168, nxpk= 25, iat= 825, 827, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 113 ALA HN 113 ALA HA 2.80 (# 169:25 Unique 2.75, 2.76 A) &rst ixpk= 169, nxpk= 25, iat=1751,1753, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 72 HIS HB+ 72 HIS HA 3.50 (# 170:25 Unique 2.34, 2.65 A) &rst ixpk= 170, nxpk= 25, iat= -1,1141, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1143,1144, &end # # 140 LEU HA 127 ARG HA 3.50 (# 171:25 Unique 2.11, 2.21 A) &rst ixpk= 171, nxpk= 25, iat=2179,1973, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 72 HIS HB- 72 HIS HA 3.50 (# 172:25 Unique 2.34, 2.65 A) &rst ixpk= 172, nxpk= 25, iat= -1,1141, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1143,1144, &end # # 52 LEU HB- 52 LEU HA 3.50 (# 174:25 Unique 2.33, 2.44 A) &rst ixpk= 174, nxpk= 25, iat= -1, 827, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 829, 830, &end # # 52 LEU HB+ 52 LEU HA 3.50 (# 175:25 Unique 2.33, 2.44 A) &rst ixpk= 175, nxpk= 25, iat= -1, 827, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 829, 830, &end # # 116 PHE HN 113 ALA HA 3.50 (# 176:25 Unique 3.11, 3.19 A) &rst ixpk= 176, nxpk= 25, iat=1784,1753, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 32 SER HN 31 LEU HA 2.80 (# 177:25 Unique 2.14, 2.25 A) &rst ixpk= 177, nxpk= 25, iat= 507, 490, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 102 LEU HN 101 GLU HA 2.80 (# 178:25 Unique 2.86, 2.89 A) &rst ixpk= 178, nxpk= 25, iat=1582,1569, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 113 ALA MB 113 ALA HA 2.80 (# 179:25 Unique 2.22, 2.63 A) &rst ixpk= 179, nxpk= 25, iat= -1,1753, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1=1755,1756,1757, &end # # 0 AMB 25-2:180 9 ARG HA 2.80 (# 180:25 Single Ambig) &rst ixpk= 180, nxpk= 25, iat= -1, 147, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 149, 150, 152, 153, 152, 153, &end # # 76 LEU MDY 66 MET HA 4.50 (# 181:25 Unique 3.02, 4.63 A) &rst ixpk= 181, nxpk= 25, iat= -1,1051, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1204,1205,1206,1208,1209,1210, &end # # 49 GLU HG- 49 GLU HA 2.80 (# 183:25 Unique 2.64, 3.13 A) &rst ixpk= 183, nxpk= 25, iat= -1, 788, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 793, 794, &end # # 49 GLU HB- 49 GLU HA 2.80 (# 184:25 Unique 2.37, 2.70 A) &rst ixpk= 184, nxpk= 25, iat= -1, 788, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 790, 791, &end # # 0 AMB 25-2:185 67 LEU HA 2.80 (# 185:25 Single Ambig) &rst ixpk= 185, nxpk= 25, iat= -1,1068, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1075,1076,1077,1079,1080,1081,1075,1076,1077,1079, 1080,1081, &end # # 68 LEU MDX 68 LEU HA 2.80 (# 186:25 Unique 2.43, 4.11 A) &rst ixpk= 186, nxpk= 25, iat= -1,1087, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1094,1095,1096,1098,1099,1100, &end # # 0 AMB 25-2:187 68 LEU HA 2.80 (# 187:25 Single Ambig) &rst ixpk= 187, nxpk= 25, iat= -1,1087, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1=1089,1090,1092, &end # # 133 LEU MDX 133 LEU HA 3.50 (# 188:25 Unique 2.61, 4.14 A) &rst ixpk= 188, nxpk= 25, iat= -1,2063, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2070,2071,2072,2074,2075,2076, &end # # 133 LEU MDY 133 LEU HA 2.80 (# 189:25 Unique 2.61, 4.14 A) &rst ixpk= 189, nxpk= 25, iat= -1,2063, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=2070,2071,2072,2074,2075,2076, &end # # 26 ALA HN 26 ALA HA 2.80 (# 190:25 Unique 2.77, 2.83 A) &rst ixpk= 190, nxpk= 25, iat= 415, 417, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 68 LEU HN 67 LEU HA 2.80 (# 191:25 Unique 2.17, 2.19 A) &rst ixpk= 191, nxpk= 25, iat=1085,1068, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 138 PRO HD- 137 TYR HA 2.80 (# 192:25 Unique 2.22, 2.71 A) &rst ixpk= 192, nxpk= 25, iat= -1,2125, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=2145,2146, &end # # 80 PRO HD+ 79 ASP HA 2.80 (# 193:25 Unique 1.98, 2.27 A) &rst ixpk= 193, nxpk= 25, iat= -1,1255, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1266,1267, &end # # 80 PRO HD- 79 ASP HA 2.80 (# 194:25 Unique 1.98, 2.27 A) &rst ixpk= 194, nxpk= 25, iat= -1,1255, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1266,1267, &end # # 147 ALA HN 147 ALA HA 2.80 (# 195:25 Unique 2.28, 2.70 A) &rst ixpk= 195, nxpk= 25, iat=2283,2285, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 124 VAL HA 142 LEU HA 2.80 (# 196:25 Unique 2.16, 2.33 A) &rst ixpk= 196, nxpk= 25, iat=1936,2212, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 142 LEU HB- 142 LEU HA 3.50 (# 197:25 Unique 2.23, 2.58 A) &rst ixpk= 197, nxpk= 25, iat= -1,2212, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2214,2215, &end # # 26 ALA MB 26 ALA HA 2.80 (# 198:25 Unique 2.22, 2.63 A) &rst ixpk= 198, nxpk= 25, iat= -1, 417, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 419, 420, 421, &end # # 0 AMB 25-2:199 79 ASP HA 4.50 (# 199:25 Single Ambig) &rst ixpk= 199, nxpk= 25, iat= -1,1255, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1269,1270,1269,1270, &end # # 0 AMB 25-2:200 139 LEU HA 2.80 (# 200:25 Single Ambig) &rst ixpk= 200, nxpk= 25, iat= -1,2160, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=2167,2168,2169,2171,2172,2173,2167,2168,2169,2171, 2172,2173, &end # # 0 AMB 25-2:201 140 LEU HA 2.80 (# 201:25 Single Ambig) &rst ixpk= 201, nxpk= 25, iat= -1,2179, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=2186,2187,2188,2190,2191,2192,2186,2187,2188,2190, 2191,2192, &end # # 105 ASN HA 141 ASN HA 2.80 (# 202:25 Unique 2.23, 2.31 A) &rst ixpk= 202, nxpk= 25, iat=1631,2198, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 141 ASN HD2- 141 ASN HA 3.50 (# 203:25 Unique 1.92, 2.62 A) &rst ixpk= 203, nxpk= 25, iat= -1,2198, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2205,2206, &end # # 141 ASN HD2+ 141 ASN HA 2.80 (# 204:25 Unique 1.92, 2.62 A) &rst ixpk= 204, nxpk= 25, iat= -1,2198, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=2205,2206, &end # # 141 ASN HB+ 141 ASN HA 2.80 (# 205:25 Unique 2.61, 2.81 A) &rst ixpk= 205, nxpk= 25, iat= -1,2198, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=2200,2201, &end # # 141 ASN HB- 141 ASN HA 2.80 (# 206:25 Unique 2.61, 2.81 A) &rst ixpk= 206, nxpk= 25, iat= -1,2198, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=2200,2201, &end # # 0 AMB 25-2:207 139 LEU HA 2.80 (# 207:25 Single Ambig) &rst ixpk= 207, nxpk= 25, iat= -1,2160, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=2162,2163,1677,1678, &end # # 139 LEU HB- 139 LEU HA 3.50 (# 208:25 Unique 2.67, 2.82 A) &rst ixpk= 208, nxpk= 25, iat= -1,2160, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2162,2163, &end # # 142 LEU MDX 142 LEU HA 2.80 (# 209:25 Unique 2.37, 4.17 A) &rst ixpk= 209, nxpk= 25, iat= -1,2212, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=2219,2220,2221,2223,2224,2225, &end # # 141 ASN HA 105 ASN HA 2.80 (# 211:25 Unique 2.23, 2.31 A) &rst ixpk= 211, nxpk= 25, iat=2198,1631, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 105 ASN HB- 105 ASN HA 2.80 (# 213:25 Unique 2.31, 2.65 A) &rst ixpk= 213, nxpk= 25, iat= -1,1631, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1633,1634, &end # # 105 ASN HB+ 105 ASN HA 2.80 (# 214:25 Unique 2.31, 2.65 A) &rst ixpk= 214, nxpk= 25, iat= -1,1631, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1633,1634, &end # # 61 GLN HA 62 PRO HD+ 2.80 (# 215:25 Unique 2.08, 2.19 A) &rst ixpk= 215, nxpk= 25, iat= 977, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 993, 994, &end # # 61 GLN HA 62 PRO HD- 2.80 (# 216:25 Unique 2.08, 2.19 A) &rst ixpk= 216, nxpk= 25, iat= 977, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 993, 994, &end # # 79 ASP HA 80 PRO HD- 2.80 (# 217:25 Unique 1.98, 2.27 A) &rst ixpk= 217, nxpk= 25, iat=1255, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1266,1267, &end # # 79 ASP HA 80 PRO HD+ 2.80 (# 218:25 Unique 1.98, 2.27 A) &rst ixpk= 218, nxpk= 25, iat=1255, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1266,1267, &end # # 57 ASN HB- 57 ASN HA 2.80 (# 219:25 Unique 2.29, 2.46 A) &rst ixpk= 219, nxpk= 25, iat= -1, 912, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 914, 915, &end # # 57 ASN HB+ 57 ASN HA 2.80 (# 220:25 Unique 2.29, 2.46 A) &rst ixpk= 220, nxpk= 25, iat= -1, 912, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 914, 915, &end # # 47 LEU HB- 48 PRO HD+ 3.50 (# 221:25 Unique 1.98, 2.65 A) &rst ixpk= 221, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 757, 758, igr2= 773, 774, &end # # 48 PRO HG- 48 PRO HD+ 2.80 (# 222:25 Unique 2.30, 2.58 A) &rst ixpk= 222, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 776, 777, igr2= 773, 774, &end # # 48 PRO HG+ 48 PRO HD+ 2.80 (# 223:25 Unique 2.30, 2.58 A) &rst ixpk= 223, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 776, 777, igr2= 773, 774, &end # # 48 PRO HG+ 48 PRO HD- 2.80 (# 224:25 Unique 2.30, 2.58 A) &rst ixpk= 224, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 776, 777, igr2= 773, 774, &end # # 0 AMB 25-2:225 48 PRO HD- 3.50 (# 225:25 Single Ambig) &rst ixpk= 225, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 779, 780, 257, 258, 790, 791, igr2= 773, 774, &end # # 48 PRO HG- 48 PRO HD- 2.80 (# 226:25 Unique 2.30, 2.58 A) &rst ixpk= 226, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 776, 777, igr2= 773, 774, &end # # 0 AMB 25-2:230 143 ALA HA 2.80 (# 230:25 Single Ambig) &rst ixpk= 230, nxpk= 25, iat= -1,2231, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=2233,2234,2235,1607,1608,1609, &end # # 3 ILE MD1 57 ASN HA 3.50 (# 231:25 Unique 1.99, 2.85 A) &rst ixpk= 231, nxpk= 25, iat= -1, 912, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 50, 51, 52, &end # # 0 AMB 25-2:232 0 AMB 25-1:232 3.50 (# 232:25 Double Ambig) &rst ixpk= 232, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1=1272,1273,2151,2152, igr2=1266,1267,2145,2146, &end # # 138 PRO HB+ 138 PRO HD- 3.50 (# 233:25 Unique 2.98, 3.70 A) &rst ixpk= 233, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2151,2152, igr2=2145,2146, &end # # 50 ALA HA 51 PRO HD+ 2.80 (# 234:25 Unique 2.03, 2.17 A) &rst ixpk= 234, nxpk= 25, iat= 803, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 812, 813, &end # # 50 ALA HA 51 PRO HD- 2.80 (# 235:25 Unique 2.03, 2.17 A) &rst ixpk= 235, nxpk= 25, iat= 803, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 812, 813, &end # # 99 ALA HA 100 PRO HD- 2.80 (# 237:25 Unique 1.92, 2.25 A) &rst ixpk= 237, nxpk= 25, iat=1545, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1554,1555, &end # # 135 LYS HA 136 PRO HD- 2.80 (# 238:25 Unique 2.25, 2.29 A) &rst ixpk= 238, nxpk= 25, iat=2089, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=2110,2111, &end # # 99 ALA HA 100 PRO HD+ 2.80 (# 239:25 Unique 1.92, 2.25 A) &rst ixpk= 239, nxpk= 25, iat=1545, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1554,1555, &end # # 135 LYS HA 136 PRO HD+ 2.80 (# 241:25 Unique 2.25, 2.29 A) &rst ixpk= 241, nxpk= 25, iat=2089, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=2110,2111, &end # # 136 PRO HG- 136 PRO HD- 3.50 (# 242:25 Unique 2.30, 2.58 A) &rst ixpk= 242, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2113,2114, igr2=2110,2111, &end # # 136 PRO HB- 136 PRO HD- 2.80 (# 243:25 Unique 2.98, 3.70 A) &rst ixpk= 243, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=2116,2117, igr2=2110,2111, &end # # 0 AMB 25-2:244 100 PRO HD- 2.80 (# 244:25 Single Ambig) &rst ixpk= 244, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1557,1558,1557,1558,1560,1561, igr2=1554,1555, &end # # 0 AMB 25-2:245 0 AMB 25-1:245 2.80 (# 245:25 Double Ambig) &rst ixpk= 245, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1=1557,1558,1557,1558,1560,1561, igr2=1554,1555,1554,1555,1554,1555, &end # # 0 AMB 25-2:246 0 AMB 25-1:246 2.80 (# 246:25 Double Ambig) &rst ixpk= 246, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1= 815, 816, 815, 816, 818, 819, igr2= 812, 813, 812, 813, 812, 813, &end # # 136 PRO HG- 136 PRO HD+ 3.50 (# 247:25 Unique 2.30, 2.58 A) &rst ixpk= 247, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2113,2114, igr2=2110,2111, &end # # 136 PRO HB- 136 PRO HD+ 2.80 (# 248:25 Unique 2.98, 3.70 A) &rst ixpk= 248, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=2116,2117, igr2=2110,2111, &end # # 0 AMB 25-2:250 100 PRO HD- 3.50 (# 250:25 Single Ambig) &rst ixpk= 250, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1563,1528, igr2=1554,1555, &end # # 99 ALA MB 100 PRO HD- 4.50 (# 251:25 Unique 3.75, 4.59 A) &rst ixpk= 251, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1547,1548,1549, igr2=1554,1555, &end # # 99 ALA MB 100 PRO HD+ 3.50 (# 252:25 Unique 3.75, 4.59 A) &rst ixpk= 252, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1547,1548,1549, igr2=1554,1555, &end # # 100 PRO HB+ 100 PRO HD+ 3.50 (# 253:25 Unique 2.98, 3.70 A) &rst ixpk= 253, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1560,1561, igr2=1554,1555, &end # # 5 ILE MD1 55 ALA HA 2.80 (# 254:25 Unique 1.98, 2.63 A) &rst ixpk= 254, nxpk= 25, iat= -1, 886, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 80, 81, 82, &end # # 0 AMB 25-2:256 51 PRO HD- 2.80 (# 256:25 Single Ambig) &rst ixpk= 256, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1= 815, 816, 815, 816, igr2= 812, 813, &end # # 55 ALA MB 55 ALA HA 2.80 (# 257:25 Unique 2.22, 2.63 A) &rst ixpk= 257, nxpk= 25, iat= -1, 886, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 888, 889, 890, &end # # 0 AMB 25-2:258 13 GLY HA- 2.80 (# 258:25 Single Ambig) &rst ixpk= 258, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1= 262, 263, 264, 266, 267, 268, 262, 263, 264, 266, 267, 268, igr2= 218, 219, &end # # 78 ILE MD1 88 GLY HA+ 3.50 (# 261:25 Unique 1.99, 3.31 A) &rst ixpk= 261, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1247,1248,1249, igr2=1374,1375, &end # # 78 ILE MD1 88 GLY HA- 3.50 (# 262:25 Unique 1.99, 3.31 A) &rst ixpk= 262, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1247,1248,1249, igr2=1374,1375, &end # # 0 AMB 25-2:263 0 AMB 25-1:263 2.80 (# 263:25 Double Ambig) &rst ixpk= 263, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1=1204,1205,1206,1208,1209,1210,1240,1241,1242, igr2=1374,1375,1374,1375, &end # # 0 AMB 25-2:264 88 GLY HA- 3.50 (# 264:25 Single Ambig) &rst ixpk= 264, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1204,1205,1206,1208,1209,1210,1240,1241,1242, igr2=1374,1375, &end # # 0 AMB 25-2:269 0 AMB 25-1:269 3.50 (# 269:25 Double Ambig) &rst ixpk= 269, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1=1829,1830,1829,1830, igr2=1779,1780,1779,1780, &end # # 0 AMB 25-2:270 115 GLY HA- 3.50 (# 270:25 Single Ambig) &rst ixpk= 270, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1829,1830,1829,1830, igr2=1779,1780, &end # # 0 AMB 25-2:275 86 GLY HA- 3.50 (# 275:25 Single Ambig) &rst ixpk= 275, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1383,1384,1383,1384, igr2=1351,1352, &end # # 139 LEU HA 139 LEU HB- 3.50 (# 276:25 Unique 2.67, 2.82 A) &rst ixpk= 276, nxpk= 25, iat=2160, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2162,2163, &end # # 139 LEU HA 139 LEU HB+ 3.50 (# 277:25 Unique 2.67, 2.82 A) &rst ixpk= 277, nxpk= 25, iat=2160, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2162,2163, &end # # 74 ASP HB- 67 LEU HB- 4.50 (# 282:25 Unique 1.96, 3.70 A) &rst ixpk= 282, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1177,1178, igr2=1070,1071, &end # # 74 ASP HB- 67 LEU HB+ 4.50 (# 283:25 Unique 1.96, 3.70 A) &rst ixpk= 283, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1177,1178, igr2=1070,1071, &end # # 135 LYS HN 134 GLY HA+ 3.50 (# 289:25 Unique 2.94, 3.26 A) &rst ixpk= 289, nxpk= 25, iat=2087, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2082,2083, &end # # 102 LEU HN 102 LEU HB+ 2.80 (# 290:25 Unique 2.24, 2.90 A) &rst ixpk= 290, nxpk= 25, iat=1582, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1586,1587, &end # # 147 ALA HN 146 GLY HA+ 2.80 (# 291:25 Unique 2.16, 3.02 A) &rst ixpk= 291, nxpk= 25, iat=2283, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=2278,2279, &end # # 146 GLY HN 146 GLY HA- 2.80 (# 292:25 Unique 2.29, 2.54 A) &rst ixpk= 292, nxpk= 25, iat=2276, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=2278,2279, &end # # 0 AMB 25-2:296 0 AMB 25-1:296 2.80 (# 296:25 Double Ambig) &rst ixpk= 296, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1=1311,1312,1311,1312, 359, 360, igr2=1317,1318,1317,1318, 362, 363, &end # # 0 AMB 25-2:297 0 AMB 25-1:297 2.80 (# 297:25 Double Ambig) &rst ixpk= 297, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.44, r4= 5.19, igr1= 943, 944, 149, 150, igr2= 949, 950, 155, 156, &end # # 8 SER HB- 52 LEU HB- 5.50 (# 298:25 Unique 4.85, 5.98 A) &rst ixpk= 298, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 138, 139, igr2= 829, 830, &end # # 8 SER HB- 52 LEU HB+ 4.50 (# 299:25 Unique 4.85, 5.98 A) &rst ixpk= 299, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 138, 139, igr2= 829, 830, &end # # 0 AMB 25-2:300 0 AMB 25-1:300 2.80 (# 300:25 Double Ambig) &rst ixpk= 300, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.71, r4= 6.46, igr1=1875,1876,1877,1879,1880,1881,1875,1876,1877,1879, 1880,1881, igr2=1389,1390,1389,1390,1389,1390, &end # # 9 ARG HB+ 9 ARG HD+ 2.80 (# 301:25 Unique 2.23, 3.07 A) &rst ixpk= 301, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 149, 150, igr2= 155, 156, &end # # 75 ALA HN 74 ASP HB+ 3.50 (# 302:25 Unique 2.31, 3.11 A) &rst ixpk= 302, nxpk= 25, iat=1185, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1177,1178, &end # # 22 ARG HE 22 ARG HD- 3.50 (# 303:25 Unique 2.69, 2.79 A) &rst ixpk= 303, nxpk= 25, iat= 365, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 362, 363, &end # # 31 LEU HN 31 LEU HB+ 3.50 (# 305:25 Unique 2.06, 2.80 A) &rst ixpk= 305, nxpk= 25, iat= 488, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 492, 493, &end # # 67 LEU HG 74 ASP HB- 3.50 (# 306:25 Unique 1.98, 3.02 A) &rst ixpk= 306, nxpk= 25, iat=1073, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1177,1178, &end # # 0 AMB 25-2:307 0 AMB 25-1:307 3.50 (# 307:25 Double Ambig) &rst ixpk= 307, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.67, r4= 7.42, igr1=2186,2187,2188,2190,2191,2192,2186,2187,2188,2190, 2191,2192, igr2=1981,1982,1981,1982, &end # # 0 AMB 25-2:308 0 AMB 25-1:308 2.80 (# 308:25 Double Ambig) &rst ixpk= 308, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.44, r4= 5.19, igr1= 93, 94, 93, 94, igr2= 96, 97, 96, 97, &end # # 0 AMB 25-2:309 0 AMB 25-1:309 3.50 (# 309:25 Double Ambig) &rst ixpk= 309, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1= 90, 91, 90, 91, igr2= 96, 97, 96, 97, &end # # 0 AMB 25-2:312 0 AMB 25-1:312 2.80 (# 312:25 Double Ambig) &rst ixpk= 312, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.34, r4= 6.09, igr1=2186,2187,2188,2190,2191,2192,2186,2187,2188,2190, 2191,2192, igr2=2181,2182,2181,2182, &end # # 0 AMB 25-2:313 0 AMB 25-1:313 2.80 (# 313:25 Double Ambig) &rst ixpk= 313, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.58, r4= 7.33, igr1= 943, 944,1314,1315,1314,1315,1314,1315, 359, 360, 1386,1387, igr2= 949, 950,1317,1318,1317,1318,1317,1318, 362, 363, 1389,1390,1389,1390, &end # # 67 LEU HB+ 74 ASP HB- 3.50 (# 317:25 Unique 1.96, 3.70 A) &rst ixpk= 317, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1070,1071, igr2=1177,1178, &end # # 45 SER HN 46 PHE HB+ 3.50 (# 318:25 Unique 3.66, 4.41 A) &rst ixpk= 318, nxpk= 25, iat= 722, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 737, 738, &end # # 46 PHE HN 46 PHE HB- 2.80 (# 319:25 Unique 2.56, 3.01 A) &rst ixpk= 319, nxpk= 25, iat= 733, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 737, 738, &end # # 46 PHE HA 46 PHE HB+ 2.80 (# 320:25 Unique 2.79, 2.85 A) &rst ixpk= 320, nxpk= 25, iat= 735, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 737, 738, &end # # 0 AMB 25-2:322 0 AMB 25-1:322 2.80 (# 322:25 Double Ambig) &rst ixpk= 322, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1=1832,1833,1857,1858,1835,1836, igr2=1838,1839,1860,1861,1838,1839, &end # # 0 AMB 25-2:323 0 AMB 25-1:323 2.80 (# 323:25 Double Ambig) &rst ixpk= 323, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.34, r4= 6.09, igr1=1505,1506,1507,1509,1510,1511,1505,1506,1507,1509, 1510,1511, igr2=1500,1501,1500,1501, &end # # 53 TRP HE1 98 MET ME 3.50 (# 325:25 Unique 3.15, 4.08 A) &rst ixpk= 325, nxpk= 25, iat= 854, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1537,1538,1539, &end # # 67 LEU HN 67 LEU HB+ 4.50 (# 326:25 Unique 2.33, 2.68 A) &rst ixpk= 326, nxpk= 25, iat=1066, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1070,1071, &end # # 75 ALA HN 67 LEU HB+ 4.50 (# 327:25 Unique 1.92, 2.94 A) &rst ixpk= 327, nxpk= 25, iat=1185, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1070,1071, &end # # 68 LEU HN 68 LEU HB+ 2.80 (# 328:25 Unique 2.56, 3.02 A) &rst ixpk= 328, nxpk= 25, iat=1085, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1089,1090, &end # # 0 AMB 25-2:329 0 AMB 25-1:329 3.50 (# 329:25 Double Ambig) &rst ixpk= 329, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1185,1234, igr2=1177,1178,1218,1219, &end # # 96 LEU HN 96 LEU HB+ 2.80 (# 330:25 Unique 2.17, 2.84 A) &rst ixpk= 330, nxpk= 25, iat=1496, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1500,1501, &end # # 43 VAL HN 42 LEU HB+ 3.50 (# 331:25 Unique 3.76, 3.91 A) &rst ixpk= 331, nxpk= 25, iat= 682, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 667, 668, &end # # 42 LEU HN 42 LEU HB+ 2.80 (# 332:25 Unique 2.22, 2.88 A) &rst ixpk= 332, nxpk= 25, iat= 663, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 667, 668, &end # # 42 LEU HN 42 LEU HB- 2.80 (# 333:25 Unique 2.22, 2.88 A) &rst ixpk= 333, nxpk= 25, iat= 663, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 667, 668, &end # # 91 LEU HN 91 LEU HB+ 3.50 (# 334:25 Unique 2.20, 2.85 A) &rst ixpk= 334, nxpk= 25, iat=1419, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1423,1424, &end # # 60 ASP HN 60 ASP HB- 3.50 (# 335:25 Unique 3.15, 3.80 A) &rst ixpk= 335, nxpk= 25, iat= 963, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 967, 968, &end # # 0 AMB 25-2:336 0 AMB 25-1:336 3.50 (# 336:25 Double Ambig) &rst ixpk= 336, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=2061,2080, igr2=2065,2066,2065,2066, &end # # 141 ASN HN 141 ASN HB- 2.80 (# 337:25 Unique 2.32, 2.76 A) &rst ixpk= 337, nxpk= 25, iat=2196, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=2200,2201, &end # # 3 ILE HN 3 ILE HB 2.80 (# 338:25 Unique 2.83, 2.83 A) &rst ixpk= 338, nxpk= 25, iat= 37, 41, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 107 ASN HN 107 ASN HB- 3.50 (# 339:25 Unique 2.09, 2.70 A) &rst ixpk= 339, nxpk= 25, iat=1659, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1663,1664, &end # # 144 TYR HN 144 TYR HB- 2.80 (# 340:25 Unique 2.30, 2.54 A) &rst ixpk= 340, nxpk= 25, iat=2239, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=2243,2244, &end # # 19 ILE HN 19 ILE HB 2.80 (# 341:25 Unique 2.36, 2.38 A) &rst ixpk= 341, nxpk= 25, iat= 298, 302, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 93 GLU HN 93 GLU HG- 2.80 (# 342:25 Unique 2.74, 3.31 A) &rst ixpk= 342, nxpk= 25, iat=1454, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1461,1462, &end # # 110 ASN HN 110 ASN HB- 2.80 (# 343:25 Unique 2.35, 2.73 A) &rst ixpk= 343, nxpk= 25, iat=1705, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1709,1710, &end # # 15 GLU HN 15 GLU HG+ 2.80 (# 344:25 Unique 2.02, 2.89 A) &rst ixpk= 344, nxpk= 25, iat= 238, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 245, 246, &end # # 15 GLU HN 15 GLU HG- 2.80 (# 345:25 Unique 2.02, 2.89 A) &rst ixpk= 345, nxpk= 25, iat= 238, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 245, 246, &end # # 101 GLU HN 101 GLU HG+ 2.80 (# 346:25 Unique 2.64, 2.80 A) &rst ixpk= 346, nxpk= 25, iat=1567, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1574,1575, &end # # 129 GLU HN 129 GLU HG+ 2.80 (# 347:25 Unique 2.32, 3.03 A) &rst ixpk= 347, nxpk= 25, iat=2006, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=2013,2014, &end # # 111 GLU HN 111 GLU HG+ 2.80 (# 348:25 Unique 2.13, 2.95 A) &rst ixpk= 348, nxpk= 25, iat=1719, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1726,1727, &end # # 14 GLU HN 14 GLU HG+ 2.80 (# 349:25 Unique 2.10, 2.90 A) &rst ixpk= 349, nxpk= 25, iat= 223, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 230, 231, &end # # 14 GLU HN 14 GLU HG- 2.80 (# 350:25 Unique 2.10, 2.90 A) &rst ixpk= 350, nxpk= 25, iat= 223, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 230, 231, &end # # 111 GLU HN 111 GLU HG- 2.80 (# 351:25 Unique 2.13, 2.95 A) &rst ixpk= 351, nxpk= 25, iat=1719, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1726,1727, &end # # 49 GLU HN 49 GLU HG+ 2.80 (# 352:25 Unique 2.87, 3.29 A) &rst ixpk= 352, nxpk= 25, iat= 786, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 793, 794, &end # # 49 GLU HN 49 GLU HG- 3.50 (# 353:25 Unique 2.87, 3.29 A) &rst ixpk= 353, nxpk= 25, iat= 786, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 793, 794, &end # # 0 AMB 25-2:354 0 AMB 25-1:354 3.50 (# 354:25 Double Ambig) &rst ixpk= 354, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1=2133,2138,1700,1701, igr2=1695,1696,1695,1696, &end # # 129 GLU HN 129 GLU HG- 3.50 (# 355:25 Unique 2.32, 3.03 A) &rst ixpk= 355, nxpk= 25, iat=2006, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2013,2014, &end # # 109 GLN HE2+ 109 GLN HG- 2.80 (# 356:25 Unique 2.15, 3.40 A) &rst ixpk= 356, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1700,1701, igr2=1695,1696, &end # # 123 LYS HN 0 AMB 25-1:357 2.80 (# 357:25 Single Ambig) &rst ixpk= 357, nxpk= 25, iat=1912, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr2=1916,1917,1916,1917, &end # # 106 VAL HN 106 VAL HB 3.50 (# 358:25 Unique 2.93, 3.31 A) &rst ixpk= 358, nxpk= 25, iat=1643,1647, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 61 GLN HN 56 VAL HB 3.50 (# 359:25 Unique 2.83, 2.85 A) &rst ixpk= 359, nxpk= 25, iat= 975, 898, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 25-2:360 0 AMB 25-1:360 3.50 (# 360:25 Double Ambig) &rst ixpk= 360, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 963,2123, igr2= 898,2025, &end # # 57 ASN HN 56 VAL HB 2.80 (# 361:25 Unique 2.41, 2.51 A) &rst ixpk= 361, nxpk= 25, iat= 910, 898, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 131 ASP HN 130 VAL HB 2.80 (# 362:25 Unique 2.18, 2.30 A) &rst ixpk= 362, nxpk= 25, iat=2037,2025, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 71 GLN HN 71 GLN HG+ 3.50 (# 363:25 Unique 2.48, 3.57 A) &rst ixpk= 363, nxpk= 25, iat=1122, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1129,1130, &end # # 71 GLN HE2+ 71 GLN HG+ 2.80 (# 364:25 Unique 2.14, 3.36 A) &rst ixpk= 364, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1134,1135, igr2=1129,1130, &end # # 112 GLN HN 112 GLN HG- 4.50 (# 365:25 Unique 2.11, 3.55 A) &rst ixpk= 365, nxpk= 25, iat=1734, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1741,1742, &end # # 71 GLN HN 71 GLN HG- 4.50 (# 366:25 Unique 2.48, 3.57 A) &rst ixpk= 366, nxpk= 25, iat=1122, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1129,1130, &end # # 71 GLN HE2+ 71 GLN HG- 4.50 (# 367:25 Unique 2.14, 3.36 A) &rst ixpk= 367, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1134,1135, igr2=1129,1130, &end # # 55 ALA HN 54 VAL HB 3.50 (# 368:25 Unique 3.41, 3.45 A) &rst ixpk= 368, nxpk= 25, iat= 884, 872, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 98 MET HN 98 MET HB+ 3.50 (# 369:25 Unique 2.65, 3.15 A) &rst ixpk= 369, nxpk= 25, iat=1526, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1530,1531, &end # # 98 MET HN 98 MET HB- 3.50 (# 370:25 Unique 2.65, 3.15 A) &rst ixpk= 370, nxpk= 25, iat=1526, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1530,1531, &end # # 145 VAL HN 145 VAL HB 2.80 (# 371:25 Unique 2.50, 2.60 A) &rst ixpk= 371, nxpk= 25, iat=2260,2264, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 25-2:372 0 AMB 25-1:372 3.50 (# 372:25 Double Ambig) &rst ixpk= 372, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 975, 987, 988, 987, 988, igr2= 982, 983, 982, 983, 982, 983, &end # # 139 LEU HN 138 PRO HB+ 3.50 (# 373:25 Unique 1.95, 2.60 A) &rst ixpk= 373, nxpk= 25, iat=2158, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2151,2152, &end # # 9 ARG HN 9 ARG HB+ 4.50 (# 374:25 Unique 2.29, 3.20 A) &rst ixpk= 374, nxpk= 25, iat= 145, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 149, 150, &end # # 9 ARG HN 9 ARG HB- 3.50 (# 375:25 Unique 2.29, 3.20 A) &rst ixpk= 375, nxpk= 25, iat= 145, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 149, 150, &end # # 63 VAL HN 62 PRO HB+ 4.50 (# 376:25 Unique 3.99, 4.18 A) &rst ixpk= 376, nxpk= 25, iat=1006, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 999,1000, &end # # 63 VAL HN 62 PRO HB- 4.50 (# 377:25 Unique 3.99, 4.18 A) &rst ixpk= 377, nxpk= 25, iat=1006, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 999,1000, &end # # 7 ARG HN 6 ARG HB+ 2.80 (# 378:25 Unique 1.92, 2.72 A) &rst ixpk= 378, nxpk= 25, iat= 110, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 90, 91, &end # # 124 VAL HN 124 VAL HB 2.80 (# 379:25 Unique 2.52, 2.57 A) &rst ixpk= 379, nxpk= 25, iat=1934,1938, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 119 LYS HN 0 AMB 25-1:380 2.80 (# 380:25 Single Ambig) &rst ixpk= 380, nxpk= 25, iat=1847, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr2=1851,1852,1851,1852, &end # # 120 VAL HN 0 AMB 25-1:381 2.80 (# 381:25 Single Ambig) &rst ixpk= 381, nxpk= 25, iat=1869, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr2=1851,1852,1851,1852, &end # # 101 GLU HN 100 PRO HB- 3.50 (# 382:25 Unique 3.33, 3.75 A) &rst ixpk= 382, nxpk= 25, iat=1567, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1560,1561, &end # # 118 LYS HN 0 AMB 25-1:383 2.80 (# 383:25 Single Ambig) &rst ixpk= 383, nxpk= 25, iat=1825, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr2=1829,1830,1829,1830, &end # # 7 ARG HN 6 ARG HB- 2.80 (# 384:25 Unique 1.92, 2.72 A) &rst ixpk= 384, nxpk= 25, iat= 110, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 90, 91, &end # # 115 GLY HN 114 VAL HB 2.80 (# 385:25 Unique 2.67, 2.73 A) &rst ixpk= 385, nxpk= 25, iat=1777,1765, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 114 VAL HN 114 VAL HB 2.80 (# 386:25 Unique 2.41, 2.54 A) &rst ixpk= 386, nxpk= 25, iat=1761,1765, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 17 VAL HN 17 VAL HB 2.80 (# 387:25 Unique 2.51, 2.54 A) &rst ixpk= 387, nxpk= 25, iat= 272, 276, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 18 ALA HN 17 VAL HB 2.80 (# 388:25 Unique 2.64, 2.72 A) &rst ixpk= 388, nxpk= 25, iat= 288, 276, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 25-2:389 0 AMB 25-1:389 2.80 (# 389:25 Double Ambig) &rst ixpk= 389, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1869, 216, igr2=1873, 779, 780, &end # # 98 MET HN 98 MET HG+ 3.50 (# 390:25 Unique 1.98, 2.67 A) &rst ixpk= 390, nxpk= 25, iat=1526, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1533,1534, &end # # 93 GLU HN 92 VAL HB 2.80 (# 391:25 Unique 2.66, 2.73 A) &rst ixpk= 391, nxpk= 25, iat=1454,1442, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 92 VAL HN 92 VAL HB 2.80 (# 392:25 Unique 2.43, 2.50 A) &rst ixpk= 392, nxpk= 25, iat=1438,1442, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 90 VAL HN 90 VAL HB 2.80 (# 393:25 Unique 2.54, 2.57 A) &rst ixpk= 393, nxpk= 25, iat=1403,1407, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 98 MET HN 98 MET HG- 4.50 (# 394:25 Unique 1.98, 2.67 A) &rst ixpk= 394, nxpk= 25, iat=1526, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1533,1534, &end # # 87 VAL HN 87 VAL HB 3.50 (# 395:25 Unique 2.50, 2.63 A) &rst ixpk= 395, nxpk= 25, iat=1356,1360, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 88 GLY HN 87 VAL HB 2.80 (# 396:25 Unique 2.62, 2.78 A) &rst ixpk= 396, nxpk= 25, iat=1372,1360, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 108 GLU HN 108 GLU HB- 3.50 (# 397:25 Unique 2.07, 2.62 A) &rst ixpk= 397, nxpk= 25, iat=1673, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1677,1678, &end # # 49 GLU HN 49 GLU HB+ 3.50 (# 398:25 Unique 2.76, 3.34 A) &rst ixpk= 398, nxpk= 25, iat= 786, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 790, 791, &end # # 49 GLU HN 49 GLU HB- 2.80 (# 399:25 Unique 2.76, 3.34 A) &rst ixpk= 399, nxpk= 25, iat= 786, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 790, 791, &end # # 38 GLU HN 38 GLU HB+ 2.80 (# 400:25 Unique 2.20, 2.92 A) &rst ixpk= 400, nxpk= 25, iat= 602, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 606, 607, &end # # 38 GLU HN 38 GLU HB- 2.80 (# 401:25 Unique 2.20, 2.92 A) &rst ixpk= 401, nxpk= 25, iat= 602, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 606, 607, &end # # 7 ARG HN 7 ARG HB+ 3.50 (# 402:25 Unique 2.52, 3.11 A) &rst ixpk= 402, nxpk= 25, iat= 110, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 114, 115, &end # # 7 ARG HN 7 ARG HB- 3.50 (# 403:25 Unique 2.52, 3.11 A) &rst ixpk= 403, nxpk= 25, iat= 110, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 114, 115, &end # # 12 GLU HN 12 GLU HB+ 3.50 (# 404:25 Unique 2.15, 3.02 A) &rst ixpk= 404, nxpk= 25, iat= 201, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 205, 206, &end # # 39 LEU HN 38 GLU HB- 3.50 (# 405:25 Unique 2.40, 3.03 A) &rst ixpk= 405, nxpk= 25, iat= 617, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 606, 607, &end # # 129 GLU HN 129 GLU HB+ 3.50 (# 406:25 Unique 2.41, 3.08 A) &rst ixpk= 406, nxpk= 25, iat=2006, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2010,2011, &end # # 111 GLU HN 0 AMB 25-1:407 2.80 (# 407:25 Single Ambig) &rst ixpk= 407, nxpk= 25, iat=1719, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr2=1723,1724,1723,1724, &end # # 129 GLU HN 129 GLU HB- 3.50 (# 408:25 Unique 2.41, 3.08 A) &rst ixpk= 408, nxpk= 25, iat=2006, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2010,2011, &end # # 12 GLU HN 12 GLU HB- 3.50 (# 409:25 Unique 2.15, 3.02 A) &rst ixpk= 409, nxpk= 25, iat= 201, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 205, 206, &end # # 44 ARG HN 44 ARG HB+ 3.50 (# 410:25 Unique 2.08, 2.72 A) &rst ixpk= 410, nxpk= 25, iat= 698, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 702, 703, &end # # 0 AMB 25-2:411 0 AMB 25-1:411 2.80 (# 411:25 Double Ambig) &rst ixpk= 411, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1= 298, 975, igr2= 308, 309, 943, 944, &end # # 89 ARG HN 0 AMB 25-1:412 2.80 (# 412:25 Single Ambig) &rst ixpk= 412, nxpk= 25, iat=1379, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr2=1383,1384,1383,1384, &end # # 59 ARG HN 59 ARG HB- 3.50 (# 413:25 Unique 2.16, 3.06 A) &rst ixpk= 413, nxpk= 25, iat= 939, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 943, 944, &end # # 15 GLU HN 15 GLU HB+ 2.80 (# 414:25 Unique 2.21, 3.00 A) &rst ixpk= 414, nxpk= 25, iat= 238, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 242, 243, &end # # 16 LEU HN 15 GLU HB+ 3.50 (# 415:25 Unique 2.83, 3.31 A) &rst ixpk= 415, nxpk= 25, iat= 253, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 242, 243, &end # # 34 GLU HN 34 GLU HB+ 3.50 (# 416:25 Unique 2.06, 2.92 A) &rst ixpk= 416, nxpk= 25, iat= 528, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 532, 533, &end # # 36 ARG HN 36 ARG HB- 3.50 (# 417:25 Unique 2.32, 2.61 A) &rst ixpk= 417, nxpk= 25, iat= 564, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 568, 569, &end # # 35 TYR HN 34 GLU HB- 2.80 (# 418:25 Unique 2.33, 3.10 A) &rst ixpk= 418, nxpk= 25, iat= 543, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 532, 533, &end # # 34 GLU HN 34 GLU HB- 3.50 (# 419:25 Unique 2.06, 2.92 A) &rst ixpk= 419, nxpk= 25, iat= 528, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 532, 533, &end # # 15 GLU HN 0 AMB 25-1:420 2.80 (# 420:25 Single Ambig) &rst ixpk= 420, nxpk= 25, iat= 238, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2= 242, 243, 227, 228, 227, 228, &end # # 0 AMB 25-2:421 0 AMB 25-1:421 3.50 (# 421:25 Double Ambig) &rst ixpk= 421, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1= 919, 920, 919, 920, igr2= 979, 980, 979, 980, &end # # 0 AMB 25-2:422 0 AMB 25-1:422 2.80 (# 422:25 Double Ambig) &rst ixpk= 422, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.94, r4= 5.69, igr1= 987, 988, 987, 988, 975, igr2= 979, 980, 979, 980, 979, 980, &end # # 57 ASN HD2- 0 AMB 25-1:423 2.80 (# 423:25 Single Ambig) &rst ixpk= 423, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1= 919, 920, igr2= 979, 980, 979, 980, &end # # 36 ARG HN 36 ARG HB+ 3.50 (# 424:25 Unique 2.32, 2.61 A) &rst ixpk= 424, nxpk= 25, iat= 564, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 568, 569, &end # # 40 GLU HN 0 AMB 25-1:425 3.50 (# 425:25 Single Ambig) &rst ixpk= 425, nxpk= 25, iat= 636, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr2= 640, 641, 640, 641, &end # # 112 GLN HN 0 AMB 25-1:426 3.50 (# 426:25 Single Ambig) &rst ixpk= 426, nxpk= 25, iat=1734, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr2=1738,1739,1738,1739, &end # # 14 GLU HN 0 AMB 25-1:427 2.80 (# 427:25 Single Ambig) &rst ixpk= 427, nxpk= 25, iat= 223, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr2= 227, 228, 227, 228, &end # # 93 GLU HN 93 GLU HB- 2.80 (# 428:25 Unique 2.19, 2.87 A) &rst ixpk= 428, nxpk= 25, iat=1454, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1458,1459, &end # # 0 AMB 25-2:429 71 GLN HB- 3.50 (# 429:25 Single Ambig) &rst ixpk= 429, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1122,1601, igr2=1126,1127, &end # # 113 ALA HN 0 AMB 25-1:430 2.80 (# 430:25 Single Ambig) &rst ixpk= 430, nxpk= 25, iat=1751, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr2=1738,1739,1738,1739, &end # # 101 GLU HN 101 GLU HB+ 3.50 (# 431:25 Unique 2.69, 3.25 A) &rst ixpk= 431, nxpk= 25, iat=1567, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1571,1572, &end # # 101 GLU HN 101 GLU HB- 2.80 (# 432:25 Unique 2.69, 3.25 A) &rst ixpk= 432, nxpk= 25, iat=1567, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1571,1572, &end # # 9 ARG HN 0 AMB 25-1:433 2.80 (# 433:25 Single Ambig) &rst ixpk= 433, nxpk= 25, iat= 145, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr2= 152, 153, 152, 153, &end # # 133 LEU HN 133 LEU HG 3.50 (# 434:25 Unique 2.09, 2.20 A) &rst ixpk= 434, nxpk= 25, iat=2061,2068, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 59 ARG HN 0 AMB 25-1:435 2.80 (# 435:25 Single Ambig) &rst ixpk= 435, nxpk= 25, iat= 939, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr2= 946, 947, 946, 947, &end # # 91 LEU HN 91 LEU HG 3.50 (# 436:25 Unique 2.83, 2.84 A) &rst ixpk= 436, nxpk= 25, iat=1419,1426, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 101 GLU HN 0 AMB 25-1:437 3.50 (# 437:25 Single Ambig) &rst ixpk= 437, nxpk= 25, iat=1567, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr2=1557,1558,1557,1558, &end # # 42 LEU HN 42 LEU HG 2.80 (# 438:25 Unique 2.86, 2.88 A) &rst ixpk= 438, nxpk= 25, iat= 663, 670, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 47 LEU HN 47 LEU HG 4.50 (# 439:25 Unique 2.86, 2.88 A) &rst ixpk= 439, nxpk= 25, iat= 753, 760, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 16 LEU HN 16 LEU HG 3.50 (# 440:25 Unique 1.93, 1.96 A) &rst ixpk= 440, nxpk= 25, iat= 253, 260, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 67 LEU HN 75 ALA MB 4.50 (# 443:25 Unique 4.41, 5.28 A) &rst ixpk= 443, nxpk= 25, iat=1066, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1189,1190,1191, &end # # 0 AMB 25-2:444 75 ALA MB 2.80 (# 444:25 Single Ambig) &rst ixpk= 444, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1185,1195, igr2=1189,1190,1191, &end # # 77 PHE HE 75 ALA MB 2.80 (# 445:25 Unique 2.03, 5.56 A) &rst ixpk= 445, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1224,1228, igr2=1189,1190,1191, &end # # 77 PHE HD 75 ALA MB 2.80 (# 446:25 Unique 2.43, 5.67 A) &rst ixpk= 446, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1222,1230, igr2=1189,1190,1191, &end # # 65 PHE HE 75 ALA MB 3.50 (# 447:25 Unique 2.20, 4.70 A) &rst ixpk= 447, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1039,1043, igr2=1189,1190,1191, &end # # 27 THR HN 26 ALA MB 3.50 (# 448:25 Unique 2.05, 3.23 A) &rst ixpk= 448, nxpk= 25, iat= 425, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 419, 420, 421, &end # # 26 ALA HN 26 ALA MB 2.80 (# 449:25 Unique 2.07, 2.94 A) &rst ixpk= 449, nxpk= 25, iat= 415, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2= 419, 420, 421, &end # # 96 LEU HN 95 ALA MB 2.80 (# 450:25 Unique 2.50, 3.31 A) &rst ixpk= 450, nxpk= 25, iat=1496, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2=1490,1491,1492, &end # # 95 ALA HN 95 ALA MB 2.80 (# 451:25 Unique 2.20, 2.90 A) &rst ixpk= 451, nxpk= 25, iat=1486, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2=1490,1491,1492, &end # # 0 AMB 25-2:452 33 ALA MB 2.80 (# 452:25 Single Ambig) &rst ixpk= 452, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 518, 528, igr2= 522, 523, 524, &end # # 18 ALA HN 18 ALA MB 2.80 (# 453:25 Unique 2.09, 2.87 A) &rst ixpk= 453, nxpk= 25, iat= 288, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2= 292, 293, 294, &end # # 19 ILE HN 18 ALA MB 2.80 (# 454:25 Unique 2.94, 3.43 A) &rst ixpk= 454, nxpk= 25, iat= 298, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2= 292, 293, 294, &end # # 95 ALA HN 66 MET ME 2.80 (# 455:25 Unique 3.02, 3.67 A) &rst ixpk= 455, nxpk= 25, iat=1486, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2=1060,1061,1062, &end # # 53 TRP HD1 66 MET ME 4.50 (# 457:25 Unique 2.86, 3.81 A) &rst ixpk= 457, nxpk= 25, iat= 852, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1060,1061,1062, &end # # 53 TRP HE3 66 MET ME 4.50 (# 458:25 Unique 4.81, 5.83 A) &rst ixpk= 458, nxpk= 25, iat= 863, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1060,1061,1062, &end # # 122 PHE HE 73 MET ME 3.50 (# 460:25 Unique 3.25, 4.77 A) &rst ixpk= 460, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1902,1906, igr2=1167,1168,1169, &end # # 75 ALA HN 67 LEU HB- 5.50 (# 461:25 Unique 1.92, 2.94 A) &rst ixpk= 461, nxpk= 25, iat=1185, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1070,1071, &end # # 96 LEU HN 96 LEU HB- 2.80 (# 462:25 Unique 2.17, 2.84 A) &rst ixpk= 462, nxpk= 25, iat=1496, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1500,1501, &end # # 47 LEU HN 47 LEU HB+ 3.50 (# 463:25 Unique 2.19, 2.85 A) &rst ixpk= 463, nxpk= 25, iat= 753, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 757, 758, &end # # 47 LEU HN 47 LEU HB- 3.50 (# 464:25 Unique 2.19, 2.85 A) &rst ixpk= 464, nxpk= 25, iat= 753, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 757, 758, &end # # 5 ILE HN 5 ILE HB 2.80 (# 465:25 Unique 2.79, 2.80 A) &rst ixpk= 465, nxpk= 25, iat= 67, 71, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 44 ARG HN 43 VAL HB 3.50 (# 466:25 Unique 2.60, 2.63 A) &rst ixpk= 466, nxpk= 25, iat= 698, 686, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 43 VAL HN 43 VAL HB 2.80 (# 467:25 Unique 2.48, 2.51 A) &rst ixpk= 467, nxpk= 25, iat= 682, 686, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 122 PHE HE 102 LEU MDY 3.50 (# 469:25 Unique 2.32, 5.08 A) &rst ixpk= 469, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1902,1906, igr2=1591,1592,1593,1595,1596,1597, &end # # 3 ILE HN 3 ILE HG1- 4.50 (# 471:25 Unique 2.79, 3.49 A) &rst ixpk= 471, nxpk= 25, iat= 37, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 47, 48, &end # # 3 ILE HN 3 ILE HG1+ 4.50 (# 472:25 Unique 2.79, 3.49 A) &rst ixpk= 472, nxpk= 25, iat= 37, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 47, 48, &end # # 7 ARG HN 7 ARG HG+ 3.50 (# 473:25 Unique 2.61, 2.99 A) &rst ixpk= 473, nxpk= 25, iat= 110, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 117, 118, &end # # 39 LEU HN 39 LEU HG 3.50 (# 474:25 Unique 2.20, 2.79 A) &rst ixpk= 474, nxpk= 25, iat= 617, 624, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 7 ARG HN 7 ARG HG- 3.50 (# 475:25 Unique 2.61, 2.99 A) &rst ixpk= 475, nxpk= 25, iat= 110, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 117, 118, &end # # 52 LEU HN 52 LEU MDY 3.50 (# 477:25 Unique 2.61, 3.97 A) &rst ixpk= 477, nxpk= 25, iat= 825, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 834, 835, 836, 838, 839, 840, &end # # 96 LEU HN 96 LEU HG 3.50 (# 478:25 Unique 2.87, 2.89 A) &rst ixpk= 478, nxpk= 25, iat=1496,1503, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 106 VAL HN 139 LEU HG 3.50 (# 479:25 Unique 2.54, 2.80 A) &rst ixpk= 479, nxpk= 25, iat=1643,2165, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 77 PHE HN 76 LEU MDY 3.50 (# 480:25 Unique 2.78, 5.38 A) &rst ixpk= 480, nxpk= 25, iat=1214, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1204,1205,1206,1208,1209,1210, &end # # 16 LEU HN 16 LEU MDY 3.50 (# 481:25 Unique 2.47, 3.87 A) &rst ixpk= 481, nxpk= 25, iat= 253, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 262, 263, 264, 266, 267, 268, &end # # 0 AMB 25-2:482 0 AMB 25-1:482 3.50 (# 482:25 Double Ambig) &rst ixpk= 482, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=1173,1984, igr2=1094,1095,1096,1098,1099,1100,2186,2187,2188,2190, 2191,2192, &end # # 91 LEU HN 91 LEU MDY 4.50 (# 484:25 Unique 4.18, 4.67 A) &rst ixpk= 484, nxpk= 25, iat=1419, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1428,1429,1430,1432,1433,1434, &end # # 133 LEU HN 133 LEU MDX 4.50 (# 486:25 Unique 2.64, 4.20 A) &rst ixpk= 486, nxpk= 25, iat=2061, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=2070,2071,2072,2074,2075,2076, &end # # 0 AMB 25-2:487 142 LEU MDX 4.50 (# 487:25 Single Ambig) &rst ixpk= 487, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2229,1912, igr2=2219,2220,2221,2223,2224,2225, &end # # 0 AMB 25-2:488 142 LEU MDX 4.50 (# 488:25 Single Ambig) &rst ixpk= 488, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1643,1934, igr2=2219,2220,2221,2223,2224,2225, &end # # 39 LEU HN 39 LEU MDY 4.50 (# 489:25 Unique 2.01, 4.44 A) &rst ixpk= 489, nxpk= 25, iat= 617, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 626, 627, 628, 630, 631, 632, &end # # 20 TRP HZ2 39 LEU MDY 3.50 (# 490:25 Unique 2.00, 3.91 A) &rst ixpk= 490, nxpk= 25, iat= 330, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 626, 627, 628, 630, 631, 632, &end # # 73 MET HN 102 LEU MDX 4.50 (# 491:25 Unique 2.39, 4.82 A) &rst ixpk= 491, nxpk= 25, iat=1156, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1591,1592,1593,1595,1596,1597, &end # # 103 THR HN 102 LEU MDX 2.80 (# 492:25 Unique 1.98, 4.08 A) &rst ixpk= 492, nxpk= 25, iat=1601, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1591,1592,1593,1595,1596,1597, &end # # 96 LEU HN 96 LEU MDX 4.50 (# 493:25 Unique 4.03, 4.70 A) &rst ixpk= 493, nxpk= 25, iat=1496, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1505,1506,1507,1509,1510,1511, &end # # 42 LEU HN 42 LEU MDX 4.50 (# 494:25 Unique 3.35, 4.56 A) &rst ixpk= 494, nxpk= 25, iat= 663, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 672, 673, 674, 676, 677, 678, &end # # 53 TRP HN 52 LEU MDX 3.50 (# 495:25 Unique 2.81, 4.52 A) &rst ixpk= 495, nxpk= 25, iat= 844, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 834, 835, 836, 838, 839, 840, &end # # 52 LEU HN 52 LEU MDX 4.50 (# 496:25 Unique 2.61, 3.97 A) &rst ixpk= 496, nxpk= 25, iat= 825, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 834, 835, 836, 838, 839, 840, &end # # 98 MET HN 68 LEU MDX 4.50 (# 497:25 Unique 4.06, 5.86 A) &rst ixpk= 497, nxpk= 25, iat=1526, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1094,1095,1096,1098,1099,1100, &end # # 93 GLU HN 92 VAL MGX 4.50 (# 500:25 Unique 3.56, 4.58 A) &rst ixpk= 500, nxpk= 25, iat=1454, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1444,1445,1446,1448,1449,1450, &end # # 116 PHE HE 92 VAL MGX 3.50 (# 501:25 Unique 3.57, 7.43 A) &rst ixpk= 501, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1794,1798, igr2=1444,1445,1446,1448,1449,1450, &end # # 69 SER HN 68 LEU MDX 3.50 (# 502:25 Unique 3.12, 4.75 A) &rst ixpk= 502, nxpk= 25, iat=1104, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1094,1095,1096,1098,1099,1100, &end # # 92 VAL HN 92 VAL MGX 2.80 (# 503:25 Unique 2.09, 3.79 A) &rst ixpk= 503, nxpk= 25, iat=1438, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1444,1445,1446,1448,1449,1450, &end # # 122 PHE HE 92 VAL MGX 3.50 (# 504:25 Unique 2.51, 5.60 A) &rst ixpk= 504, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1902,1906, igr2=1444,1445,1446,1448,1449,1450, &end # # 114 VAL HN 114 VAL MGX 2.80 (# 505:25 Unique 2.02, 3.76 A) &rst ixpk= 505, nxpk= 25, iat=1761, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1767,1768,1769,1771,1772,1773, &end # # 115 GLY HN 114 VAL MGX 3.50 (# 506:25 Unique 3.51, 4.59 A) &rst ixpk= 506, nxpk= 25, iat=1777, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1767,1768,1769,1771,1772,1773, &end # # 113 ALA HN 114 VAL MGX 4.50 (# 507:25 Unique 4.26, 6.27 A) &rst ixpk= 507, nxpk= 25, iat=1751, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1767,1768,1769,1771,1772,1773, &end # # 20 TRP HD1 47 LEU MDX 4.50 (# 508:25 Unique 4.02, 5.88 A) &rst ixpk= 508, nxpk= 25, iat= 325, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 762, 763, 764, 766, 767, 768, &end # # 77 PHE HD 47 LEU MDX 4.50 (# 510:25 Unique 5.15, 7.44 A) &rst ixpk= 510, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1222,1230, igr2= 762, 763, 764, 766, 767, 768, &end # # 0 AMB 25-2:511 0 AMB 25-1:511 3.50 (# 511:25 Double Ambig) &rst ixpk= 511, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 682,2158, igr2= 672, 673, 674, 676, 677, 678,2167,2168,2169,2171, 2172,2173,2167,2168,2169,2171,2172,2173, &end # # 140 LEU HN 0 AMB 25-1:512 4.50 (# 512:25 Single Ambig) &rst ixpk= 512, nxpk= 25, iat=2177, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr2=2167,2168,2169,2171,2172,2173,2167,2168,2169,2171, 2172,2173, &end # # 0 AMB 25-2:513 0 AMB 25-1:513 3.50 (# 513:25 Double Ambig) &rst ixpk= 513, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1668,1669,1668,1669,1673, igr2=2167,2168,2169,2171,2172,2173,2167,2168,2169,2171, 2172,2173, &end # # 0 AMB 25-2:514 67 LEU MDX 2.80 (# 514:25 Single Ambig) &rst ixpk= 514, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1085,1104, igr2=1075,1076,1077,1079,1080,1081, &end # # 0 AMB 25-2:515 0 AMB 25-1:515 2.80 (# 515:25 Double Ambig) &rst ixpk= 515, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1= 272,2061, igr2= 278, 279, 280, 282, 283, 284,2070,2071,2072,2074, 2075,2076, &end # # 18 ALA HN 17 VAL MGX 3.50 (# 516:25 Unique 3.55, 4.56 A) &rst ixpk= 516, nxpk= 25, iat= 288, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 278, 279, 280, 282, 283, 284, &end # # 16 LEU HN 17 VAL MGX 4.50 (# 517:25 Unique 4.17, 6.10 A) &rst ixpk= 517, nxpk= 25, iat= 253, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 278, 279, 280, 282, 283, 284, &end # # 96 LEU HN 96 LEU MDY 4.50 (# 518:25 Unique 4.03, 4.70 A) &rst ixpk= 518, nxpk= 25, iat=1496, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1505,1506,1507,1509,1510,1511, &end # # 143 ALA HN 143 ALA MB 2.80 (# 519:25 Unique 2.69, 3.16 A) &rst ixpk= 519, nxpk= 25, iat=2229, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2=2233,2234,2235, &end # # 144 TYR HN 143 ALA MB 2.80 (# 520:25 Unique 2.85, 3.59 A) &rst ixpk= 520, nxpk= 25, iat=2239, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2=2233,2234,2235, &end # # 55 ALA HN 54 VAL MGY 3.50 (# 521:25 Unique 3.27, 4.74 A) &rst ixpk= 521, nxpk= 25, iat= 884, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 874, 875, 876, 878, 879, 880, &end # # 0 AMB 25-2:522 54 VAL MGY 4.50 (# 522:25 Single Ambig) &rst ixpk= 522, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 134,1022, igr2= 874, 875, 876, 878, 879, 880, &end # # 87 VAL HN 87 VAL MGX 2.80 (# 523:25 Unique 1.93, 3.72 A) &rst ixpk= 523, nxpk= 25, iat=1356, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1362,1363,1364,1366,1367,1368, &end # # 39 LEU HN 39 LEU MDX 3.50 (# 524:25 Unique 2.01, 4.44 A) &rst ixpk= 524, nxpk= 25, iat= 617, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 626, 627, 628, 630, 631, 632, &end # # 20 TRP HZ2 39 LEU MDX 4.50 (# 525:25 Unique 2.00, 3.91 A) &rst ixpk= 525, nxpk= 25, iat= 330, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 626, 627, 628, 630, 631, 632, &end # # 16 LEU HN 16 LEU MDX 3.50 (# 526:25 Unique 2.47, 3.87 A) &rst ixpk= 526, nxpk= 25, iat= 253, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 262, 263, 264, 266, 267, 268, &end # # 65 PHE HD 16 LEU MDX 4.50 (# 527:25 Unique 3.97, 6.01 A) &rst ixpk= 527, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1037,1045, igr2= 262, 263, 264, 266, 267, 268, &end # # 107 ASN HN 106 VAL MGY 2.80 (# 528:25 Unique 2.00, 3.94 A) &rst ixpk= 528, nxpk= 25, iat=1659, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1649,1650,1651,1653,1654,1655, &end # # 90 VAL HN 90 VAL MGX 2.80 (# 529:25 Unique 1.94, 3.73 A) &rst ixpk= 529, nxpk= 25, iat=1403, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1409,1410,1411,1413,1414,1415, &end # # 91 LEU HN 91 LEU MDX 4.50 (# 530:25 Unique 4.18, 4.67 A) &rst ixpk= 530, nxpk= 25, iat=1419, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1428,1429,1430,1432,1433,1434, &end # # 55 ALA HN 91 LEU MDX 4.50 (# 531:25 Unique 3.33, 4.11 A) &rst ixpk= 531, nxpk= 25, iat= 884, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1428,1429,1430,1432,1433,1434, &end # # 143 ALA HN 125 THR MG2 2.80 (# 532:25 Unique 2.88, 3.86 A) &rst ixpk= 532, nxpk= 25, iat=2229, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2=1956,1957,1958, &end # # 124 VAL HN 124 VAL MGX 2.80 (# 533:25 Unique 2.33, 3.76 A) &rst ixpk= 533, nxpk= 25, iat=1934, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1940,1941,1942,1944,1945,1946, &end # # 141 ASN HN 124 VAL MGX 3.50 (# 534:25 Unique 2.96, 5.13 A) &rst ixpk= 534, nxpk= 25, iat=2196, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1940,1941,1942,1944,1945,1946, &end # # 126 GLY HN 0 AMB 25-1:535 2.80 (# 535:25 Single Ambig) &rst ixpk= 535, nxpk= 25, iat=1964, -1, r1= 0.00, r2= 1.80, r3= 4.04, r4= 4.79, igr2=1940,1941,1942,1944,1945,1946,1956,1957,1958, &end # # 140 LEU HN 106 VAL MGX 4.50 (# 536:25 Unique 3.49, 5.36 A) &rst ixpk= 536, nxpk= 25, iat=2177, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1649,1650,1651,1653,1654,1655, &end # # 106 VAL HN 106 VAL MGX 2.80 (# 537:25 Unique 2.21, 4.14 A) &rst ixpk= 537, nxpk= 25, iat=1643, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1649,1650,1651,1653,1654,1655, &end # # 88 GLY HN 87 VAL MGY 4.50 (# 538:25 Unique 3.79, 4.63 A) &rst ixpk= 538, nxpk= 25, iat=1372, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1362,1363,1364,1366,1367,1368, &end # # 103 THR HN 103 THR MG2 3.50 (# 539:25 Unique 3.53, 4.18 A) &rst ixpk= 539, nxpk= 25, iat=1601, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1607,1608,1609, &end # # 124 VAL HN 124 VAL MGY 2.80 (# 540:25 Unique 2.33, 3.76 A) &rst ixpk= 540, nxpk= 25, iat=1934, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1940,1941,1942,1944,1945,1946, &end # # 32 SER HN 31 LEU MDX 4.50 (# 541:25 Unique 1.95, 5.25 A) &rst ixpk= 541, nxpk= 25, iat= 507, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 497, 498, 499, 501, 502, 503, &end # # 35 TYR HD 31 LEU MDX 2.80 (# 543:25 Unique 1.99, 6.07 A) &rst ixpk= 543, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 551, 560, igr2= 497, 498, 499, 501, 502, 503, &end # # 109 GLN HE2- 31 LEU MDX 2.80 (# 544:25 Unique 1.96, 4.98 A) &rst ixpk= 544, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1700,1701, igr2= 497, 498, 499, 501, 502, 503, &end # # 144 TYR HN 103 THR MG2 3.50 (# 546:25 Unique 3.34, 4.31 A) &rst ixpk= 546, nxpk= 25, iat=2239, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1607,1608,1609, &end # # 104 THR HN 103 THR MG2 4.50 (# 547:25 Unique 3.96, 4.46 A) &rst ixpk= 547, nxpk= 25, iat=1615, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1607,1608,1609, &end # # 37 THR HN 37 THR MG2 4.50 (# 548:25 Unique 3.91, 4.40 A) &rst ixpk= 548, nxpk= 25, iat= 588, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 594, 595, 596, &end # # 128 SER HN 140 LEU MDY 4.50 (# 549:25 Unique 2.37, 4.91 A) &rst ixpk= 549, nxpk= 25, iat=1995, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=2186,2187,2188,2190,2191,2192, &end # # 0 AMB 25-2:550 140 LEU MDY 3.50 (# 550:25 Single Ambig) &rst ixpk= 550, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2158,2196, igr2=2186,2187,2188,2190,2191,2192, &end # # 6 ARG HN 54 VAL MGX 4.50 (# 551:25 Unique 2.92, 5.14 A) &rst ixpk= 551, nxpk= 25, iat= 86, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 874, 875, 876, 878, 879, 880, &end # # 55 ALA HN 54 VAL MGX 4.50 (# 552:25 Unique 3.27, 4.74 A) &rst ixpk= 552, nxpk= 25, iat= 884, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 874, 875, 876, 878, 879, 880, &end # # 8 SER HN 54 VAL MGX 3.50 (# 553:25 Unique 3.00, 4.74 A) &rst ixpk= 553, nxpk= 25, iat= 134, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 874, 875, 876, 878, 879, 880, &end # # 27 THR HN 27 THR MG2 3.50 (# 555:25 Unique 2.02, 3.24 A) &rst ixpk= 555, nxpk= 25, iat= 425, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 431, 432, 433, &end # # 63 VAL HN 63 VAL MGY 3.50 (# 556:25 Unique 1.93, 3.22 A) &rst ixpk= 556, nxpk= 25, iat=1006, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1012,1013,1014,1016,1017,1018, &end # # 0 AMB 25-2:557 63 VAL MGY 3.50 (# 557:25 Single Ambig) &rst ixpk= 557, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1022, 919, 920, igr2=1012,1013,1014,1016,1017,1018, &end # # 0 AMB 25-2:558 0 AMB 25-1:558 3.50 (# 558:25 Double Ambig) &rst ixpk= 558, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=1454, 56, igr2=1444,1445,1446,1448,1449,1450,1409,1410,1411,1413, 1414,1415, &end # # 92 VAL HN 92 VAL MGY 3.50 (# 560:25 Unique 2.09, 3.79 A) &rst ixpk= 560, nxpk= 25, iat=1438, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1444,1445,1446,1448,1449,1450, &end # # 122 PHE HE 92 VAL MGY 2.80 (# 562:25 Unique 2.51, 5.60 A) &rst ixpk= 562, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1902,1906, igr2=1444,1445,1446,1448,1449,1450, &end # # 0 AMB 25-2:563 0 AMB 25-1:563 2.80 (# 563:25 Double Ambig) &rst ixpk= 563, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1=1777, 288, igr2=1767,1768,1769,1771,1772,1773, 278, 279, 280, 282, 283, 284, &end # # 120 VAL HN 120 VAL MGY 2.80 (# 564:25 Unique 1.95, 3.66 A) &rst ixpk= 564, nxpk= 25, iat=1869, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1875,1876,1877,1879,1880,1881, &end # # 122 PHE HE 120 VAL MGY 3.50 (# 565:25 Unique 2.80, 6.06 A) &rst ixpk= 565, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1902,1906, igr2=1875,1876,1877,1879,1880,1881, &end # # 116 PHE HE 120 VAL MGY 3.50 (# 566:25 Unique 3.27, 6.48 A) &rst ixpk= 566, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1794,1798, igr2=1875,1876,1877,1879,1880,1881, &end # # 131 ASP HN 130 VAL MGY 3.50 (# 567:25 Unique 3.07, 4.22 A) &rst ixpk= 567, nxpk= 25, iat=2037, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=2027,2028,2029,2031,2032,2033, &end # # 137 TYR HN 130 VAL MGY 4.50 (# 568:25 Unique 3.46, 5.43 A) &rst ixpk= 568, nxpk= 25, iat=2123, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=2027,2028,2029,2031,2032,2033, &end # # 130 VAL HN 130 VAL MGY 3.50 (# 569:25 Unique 1.99, 3.55 A) &rst ixpk= 569, nxpk= 25, iat=2021, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=2027,2028,2029,2031,2032,2033, &end # # 56 VAL HN 56 VAL MGY 2.80 (# 570:25 Unique 2.20, 3.18 A) &rst ixpk= 570, nxpk= 25, iat= 894, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2= 900, 901, 902, 904, 905, 906, &end # # 6 ARG HE 56 VAL MGY 3.50 (# 571:25 Unique 2.09, 3.38 A) &rst ixpk= 571, nxpk= 25, iat= 99, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 900, 901, 902, 904, 905, 906, &end # # 64 GLY HN 56 VAL MGY 5.50 (# 572:25 Unique 5.06, 7.03 A) &rst ixpk= 572, nxpk= 25, iat=1022, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2= 900, 901, 902, 904, 905, 906, &end # # 3 ILE HN 2 VAL MGX 3.50 (# 573:25 Unique 1.97, 3.81 A) &rst ixpk= 573, nxpk= 25, iat= 37, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 27, 28, 29, 31, 32, 33, &end # # 3 ILE HN 2 VAL MGY 2.80 (# 574:25 Unique 1.97, 3.81 A) &rst ixpk= 574, nxpk= 25, iat= 37, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2= 27, 28, 29, 31, 32, 33, &end # # 145 VAL HN 145 VAL MGY 3.50 (# 575:25 Unique 2.28, 4.13 A) &rst ixpk= 575, nxpk= 25, iat=2260, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=2266,2267,2268,2270,2271,2272, &end # # 122 PHE HE 120 VAL MGX 3.50 (# 577:25 Unique 2.80, 6.06 A) &rst ixpk= 577, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1902,1906, igr2=1875,1876,1877,1879,1880,1881, &end # # 116 PHE HE 120 VAL MGX 3.50 (# 578:25 Unique 3.27, 6.48 A) &rst ixpk= 578, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1794,1798, igr2=1875,1876,1877,1879,1880,1881, &end # # 120 VAL HN 120 VAL MGX 2.80 (# 579:25 Unique 1.95, 3.66 A) &rst ixpk= 579, nxpk= 25, iat=1869, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1875,1876,1877,1879,1880,1881, &end # # 0 AMB 25-2:580 120 VAL MGX 2.80 (# 580:25 Single Ambig) &rst ixpk= 580, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1=1900,1908,1885, igr2=1875,1876,1877,1879,1880,1881, &end # # 147 ALA HN 147 ALA MB 2.80 (# 581:25 Unique 2.07, 3.28 A) &rst ixpk= 581, nxpk= 25, iat=2283, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2=2287,2288,2289, &end # # 79 ASP HN 82 VAL MGY 3.50 (# 583:25 Unique 3.34, 5.39 A) &rst ixpk= 583, nxpk= 25, iat=1253, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1297,1298,1299,1301,1302,1303, &end # # 55 ALA HN 55 ALA MB 2.80 (# 584:25 Unique 2.19, 2.97 A) &rst ixpk= 584, nxpk= 25, iat= 884, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2= 888, 889, 890, &end # # 82 VAL HN 82 VAL MGY 2.80 (# 585:25 Unique 1.94, 3.26 A) &rst ixpk= 585, nxpk= 25, iat=1291, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1297,1298,1299,1301,1302,1303, &end # # 123 LYS HN 145 VAL MGX 3.50 (# 586:25 Unique 3.41, 5.61 A) &rst ixpk= 586, nxpk= 25, iat=1912, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=2266,2267,2268,2270,2271,2272, &end # # 145 VAL HN 145 VAL MGX 2.80 (# 587:25 Unique 2.28, 4.13 A) &rst ixpk= 587, nxpk= 25, iat=2260, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=2266,2267,2268,2270,2271,2272, &end # # 114 VAL HN 113 ALA MB 3.50 (# 588:25 Unique 2.70, 3.53 A) &rst ixpk= 588, nxpk= 25, iat=1761, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1755,1756,1757, &end # # 99 ALA HN 99 ALA MB 2.80 (# 589:25 Unique 2.77, 3.40 A) &rst ixpk= 589, nxpk= 25, iat=1543, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2=1547,1548,1549, &end # # 64 GLY HN 63 VAL MGX 3.50 (# 590:25 Unique 2.14, 4.49 A) &rst ixpk= 590, nxpk= 25, iat=1022, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1012,1013,1014,1016,1017,1018, &end # # 4 SER HN 3 ILE MG2 3.50 (# 591:25 Unique 2.22, 2.71 A) &rst ixpk= 591, nxpk= 25, iat= 56, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 43, 44, 45, &end # # 56 VAL HN 3 ILE MG2 4.50 (# 592:25 Unique 4.22, 4.80 A) &rst ixpk= 592, nxpk= 25, iat= 894, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 43, 44, 45, &end # # 63 VAL HN 63 VAL MGX 2.80 (# 593:25 Unique 1.93, 3.22 A) &rst ixpk= 593, nxpk= 25, iat=1006, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1012,1013,1014,1016,1017,1018, &end # # 49 GLU HN 50 ALA MB 4.50 (# 594:25 Unique 3.51, 4.42 A) &rst ixpk= 594, nxpk= 25, iat= 786, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 805, 806, 807, &end # # 50 ALA HN 50 ALA MB 2.80 (# 595:25 Unique 2.39, 3.12 A) &rst ixpk= 595, nxpk= 25, iat= 801, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2= 805, 806, 807, &end # # 46 PHE HE 50 ALA MB 4.50 (# 596:25 Unique 4.44, 7.11 A) &rst ixpk= 596, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 743, 747, igr2= 805, 806, 807, &end # # 56 VAL HN 56 VAL MGX 2.80 (# 597:25 Unique 2.20, 3.18 A) &rst ixpk= 597, nxpk= 25, iat= 894, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2= 900, 901, 902, 904, 905, 906, &end # # 60 ASP HN 56 VAL MGX 4.50 (# 598:25 Unique 4.58, 5.61 A) &rst ixpk= 598, nxpk= 25, iat= 963, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 900, 901, 902, 904, 905, 906, &end # # 57 ASN HN 56 VAL MGX 4.50 (# 599:25 Unique 3.91, 4.48 A) &rst ixpk= 599, nxpk= 25, iat= 910, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 900, 901, 902, 904, 905, 906, &end # # 6 ARG HE 56 VAL MGX 4.50 (# 600:25 Unique 2.09, 3.38 A) &rst ixpk= 600, nxpk= 25, iat= 99, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 900, 901, 902, 904, 905, 906, &end # # 4 SER HN 56 VAL MGX 3.50 (# 601:25 Unique 2.92, 5.17 A) &rst ixpk= 601, nxpk= 25, iat= 56, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 900, 901, 902, 904, 905, 906, &end # # 79 ASP HN 78 ILE MG2 3.50 (# 602:25 Unique 1.94, 2.73 A) &rst ixpk= 602, nxpk= 25, iat=1253, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1240,1241,1242, &end # # 131 ASP HN 130 VAL MGX 3.50 (# 603:25 Unique 3.07, 4.22 A) &rst ixpk= 603, nxpk= 25, iat=2037, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=2027,2028,2029,2031,2032,2033, &end # # 134 GLY HN 130 VAL MGX 4.50 (# 604:25 Unique 3.94, 5.00 A) &rst ixpk= 604, nxpk= 25, iat=2080, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=2027,2028,2029,2031,2032,2033, &end # # 130 VAL HN 130 VAL MGX 2.80 (# 605:25 Unique 1.99, 3.55 A) &rst ixpk= 605, nxpk= 25, iat=2021, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=2027,2028,2029,2031,2032,2033, &end # # 6 ARG HN 5 ILE MG2 2.80 (# 606:25 Unique 2.24, 3.16 A) &rst ixpk= 606, nxpk= 25, iat= 86, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2= 73, 74, 75, &end # # 94 HIS HE1 5 ILE MG2 4.50 (# 608:25 Unique 4.62, 5.18 A) &rst ixpk= 608, nxpk= 25, iat=1479, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 73, 74, 75, &end # # 53 TRP HE3 5 ILE MG2 3.50 (# 609:25 Unique 2.35, 3.43 A) &rst ixpk= 609, nxpk= 25, iat= 863, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 73, 74, 75, &end # # 97 SER HN 98 MET ME 5.50 (# 610:25 Unique 4.84, 5.88 A) &rst ixpk= 610, nxpk= 25, iat=1515, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr2=1537,1538,1539, &end # # 0 AMB 25-2:611 19 ILE MG2 4.50 (# 611:25 Single Ambig) &rst ixpk= 611, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1253, 365, igr2= 304, 305, 306, &end # # 19 ILE HN 19 ILE MG2 4.50 (# 612:25 Unique 4.28, 4.49 A) &rst ixpk= 612, nxpk= 25, iat= 298, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 304, 305, 306, &end # # 77 PHE HD 19 ILE MG2 4.50 (# 614:25 Unique 5.00, 6.52 A) &rst ixpk= 614, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1222,1230, igr2= 304, 305, 306, &end # # 0 AMB 25-2:615 19 ILE MG2 4.50 (# 615:25 Single Ambig) &rst ixpk= 615, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1039,1043,1037,1045, igr2= 304, 305, 306, &end # # 53 TRP HZ2 98 MET ME 5.50 (# 616:25 Unique 4.12, 4.94 A) &rst ixpk= 616, nxpk= 25, iat= 857, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr2=1537,1538,1539, &end # # 98 MET HN 98 MET ME 3.50 (# 617:25 Unique 3.19, 4.27 A) &rst ixpk= 617, nxpk= 25, iat=1526, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1537,1538,1539, &end # # 64 GLY HN 19 ILE MD1 4.50 (# 618:25 Unique 2.12, 3.53 A) &rst ixpk= 618, nxpk= 25, iat=1022, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 311, 312, 313, &end # # 19 ILE HN 19 ILE MD1 4.50 (# 619:25 Unique 3.27, 3.81 A) &rst ixpk= 619, nxpk= 25, iat= 298, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 311, 312, 313, &end # # 0 AMB 25-2:620 78 ILE MD1 4.50 (# 620:25 Single Ambig) &rst ixpk= 620, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1372,1379, igr2=1247,1248,1249, &end # # 0 AMB 25-2:621 43 VAL MGX 2.80 (# 621:25 Single Ambig) &rst ixpk= 621, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 682, 753, igr2= 688, 689, 690, 692, 693, 694, &end # # 44 ARG HN 43 VAL MGX 3.50 (# 622:25 Unique 3.83, 4.53 A) &rst ixpk= 622, nxpk= 25, iat= 698, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 688, 689, 690, 692, 693, 694, &end # # 0 AMB 25-2:623 43 VAL MGY 2.80 (# 623:25 Single Ambig) &rst ixpk= 623, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 682, 753, igr2= 688, 689, 690, 692, 693, 694, &end # # 44 ARG HN 43 VAL MGY 4.50 (# 624:25 Unique 3.83, 4.53 A) &rst ixpk= 624, nxpk= 25, iat= 698, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 688, 689, 690, 692, 693, 694, &end # # 104 THR HN 104 THR MG2 3.50 (# 625:25 Unique 2.00, 3.11 A) &rst ixpk= 625, nxpk= 25, iat=1615, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1621,1622,1623, &end # # 122 PHE HE 104 THR MG2 4.50 (# 626:25 Unique 2.62, 4.33 A) &rst ixpk= 626, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1902,1906, igr2=1621,1622,1623, &end # # 5 ILE HA 5 ILE HG1- 3.50 (# 627:25 Unique 3.11, 3.48 A) &rst ixpk= 627, nxpk= 25, iat= 69, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 77, 78, &end # # 5 ILE HA 5 ILE HG1+ 3.50 (# 628:25 Unique 3.11, 3.48 A) &rst ixpk= 628, nxpk= 25, iat= 69, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 77, 78, &end # # 66 MET HA 76 LEU MDY 5.50 (# 629:25 Unique 3.02, 4.63 A) &rst ixpk= 629, nxpk= 25, iat=1051, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2=1204,1205,1206,1208,1209,1210, &end # # 0 AMB 25-2:630 68 LEU MDY 4.50 (# 630:25 Single Ambig) &rst ixpk= 630, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1087,1141, igr2=1094,1095,1096,1098,1099,1100, &end # # 35 TYR HE 0 AMB 25-1:633 3.50 (# 633:25 Single Ambig) &rst ixpk= 633, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.43, r4= 6.18, igr1= 553, 558, igr2=2070,2071,2072,2074,2075,2076, 495, &end # # 31 LEU HN 31 LEU MDY 3.50 (# 635:25 Unique 1.95, 4.45 A) &rst ixpk= 635, nxpk= 25, iat= 488, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 497, 498, 499, 501, 502, 503, &end # # 142 LEU HA 142 LEU MDX 2.80 (# 636:25 Unique 2.37, 4.17 A) &rst ixpk= 636, nxpk= 25, iat=2212, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=2219,2220,2221,2223,2224,2225, &end # # 0 AMB 25-2:637 102 LEU MDX 4.50 (# 637:25 Single Ambig) &rst ixpk= 637, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1141,2231, igr2=1591,1592,1593,1595,1596,1597, &end # # 0 AMB 25-2:639 68 LEU MDX 2.80 (# 639:25 Single Ambig) &rst ixpk= 639, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1087,1141, igr2=1094,1095,1096,1098,1099,1100, &end # # 139 LEU HA 0 AMB 25-1:641 2.80 (# 641:25 Single Ambig) &rst ixpk= 641, nxpk= 25, iat=2160, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr2=2167,2168,2169,2171,2172,2173,2167,2168,2169,2171, 2172,2173, &end # # 67 LEU HA 67 LEU MDX 2.80 (# 642:25 Unique 1.99, 3.78 A) &rst ixpk= 642, nxpk= 25, iat=1068, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1075,1076,1077,1079,1080,1081, &end # # 144 TYR HE 96 LEU MDY 3.50 (# 643:25 Unique 2.00, 4.49 A) &rst ixpk= 643, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2249,2254, igr2=1505,1506,1507,1509,1510,1511, &end # # 0 AMB 25-2:644 54 VAL MGY 3.50 (# 644:25 Single Ambig) &rst ixpk= 644, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 102,1031, igr2= 874, 875, 876, 878, 879, 880, &end # # 54 VAL HA 54 VAL MGY 2.80 (# 645:25 Unique 2.15, 3.27 A) &rst ixpk= 645, nxpk= 25, iat= 870, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2= 874, 875, 876, 878, 879, 880, &end # # 0 AMB 25-2:646 39 LEU MDX 4.50 (# 646:25 Single Ambig) &rst ixpk= 646, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1= 553, 558, 332, igr2= 626, 627, 628, 630, 631, 632, &end # # 110 ASN HD2- 106 VAL MGY 3.50 (# 647:25 Unique 1.93, 6.22 A) &rst ixpk= 647, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1714,1715, igr2=1649,1650,1651,1653,1654,1655, &end # # 117 TYR HE 106 VAL MGY 3.50 (# 648:25 Unique 4.14, 5.89 A) &rst ixpk= 648, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1814,1819, igr2=1649,1650,1651,1653,1654,1655, &end # # 142 LEU HA 0 AMB 25-1:649 3.50 (# 649:25 Single Ambig) &rst ixpk= 649, nxpk= 25, iat=2212, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1956,1957,1958,1940,1941,1942,1944,1945,1946, &end # # 110 ASN HD2- 106 VAL MGX 4.50 (# 650:25 Unique 1.93, 6.22 A) &rst ixpk= 650, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1714,1715, igr2=1649,1650,1651,1653,1654,1655, &end # # 31 LEU HN 31 LEU MDX 3.50 (# 651:25 Unique 1.95, 4.45 A) &rst ixpk= 651, nxpk= 25, iat= 488, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 497, 498, 499, 501, 502, 503, &end # # 127 ARG HA 140 LEU MDY 3.50 (# 652:25 Unique 2.11, 4.65 A) &rst ixpk= 652, nxpk= 25, iat=1973, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=2186,2187,2188,2190,2191,2192, &end # # 0 AMB 25-2:653 54 VAL MGX 4.50 (# 653:25 Single Ambig) &rst ixpk= 653, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 102,1031, igr2= 874, 875, 876, 878, 879, 880, &end # # 54 VAL HA 54 VAL MGX 3.50 (# 654:25 Unique 2.15, 3.27 A) &rst ixpk= 654, nxpk= 25, iat= 870, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 874, 875, 876, 878, 879, 880, &end # # 56 VAL HA 56 VAL MGY 2.80 (# 657:25 Unique 2.23, 3.45 A) &rst ixpk= 657, nxpk= 25, iat= 896, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2= 900, 901, 902, 904, 905, 906, &end # # 55 ALA HA 55 ALA MB 2.80 (# 660:25 Unique 2.22, 2.63 A) &rst ixpk= 660, nxpk= 25, iat= 886, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2= 888, 889, 890, &end # # 102 LEU HN 99 ALA MB 4.50 (# 661:25 Unique 3.07, 4.05 A) &rst ixpk= 661, nxpk= 25, iat=1582, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1547,1548,1549, &end # # 56 VAL HA 63 VAL MGX 3.50 (# 662:25 Unique 2.90, 4.60 A) &rst ixpk= 662, nxpk= 25, iat= 896, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1012,1013,1014,1016,1017,1018, &end # # 56 VAL HA 56 VAL MGX 2.80 (# 663:25 Unique 2.23, 3.45 A) &rst ixpk= 663, nxpk= 25, iat= 896, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2= 900, 901, 902, 904, 905, 906, &end # # 5 ILE HA 5 ILE MG2 2.80 (# 664:25 Unique 2.34, 3.03 A) &rst ixpk= 664, nxpk= 25, iat= 69, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2= 73, 74, 75, &end # # 6 ARG HA 5 ILE MG2 3.50 (# 665:25 Unique 3.63, 4.66 A) &rst ixpk= 665, nxpk= 25, iat= 88, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 73, 74, 75, &end # # 5 ILE HA 5 ILE MD1 2.80 (# 666:25 Unique 2.09, 2.97 A) &rst ixpk= 666, nxpk= 25, iat= 69, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2= 80, 81, 82, &end # # 54 VAL HN 54 VAL MGY 3.50 (# 667:25 Unique 1.99, 3.62 A) &rst ixpk= 667, nxpk= 25, iat= 868, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 874, 875, 876, 878, 879, 880, &end # # 125 THR HN 0 AMB 25-1:668 2.80 (# 668:25 Single Ambig) &rst ixpk= 668, nxpk= 25, iat=1950, -1, r1= 0.00, r2= 1.80, r3= 4.04, r4= 4.79, igr2=1956,1957,1958,1940,1941,1942,1944,1945,1946, &end # # 125 THR HN 142 LEU MDX 4.50 (# 669:25 Unique 3.62, 5.92 A) &rst ixpk= 669, nxpk= 25, iat=1950, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=2219,2220,2221,2223,2224,2225, &end # # 112 GLN HN 112 GLN HG+ 3.50 (# 670:25 Unique 2.11, 3.55 A) &rst ixpk= 670, nxpk= 25, iat=1734, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1741,1742, &end # # 125 THR HN 124 VAL MGY 3.50 (# 671:25 Unique 2.92, 4.57 A) &rst ixpk= 671, nxpk= 25, iat=1950, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1940,1941,1942,1944,1945,1946, &end # # 54 VAL HN 54 VAL MGX 2.80 (# 672:25 Unique 1.99, 3.62 A) &rst ixpk= 672, nxpk= 25, iat= 868, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2= 874, 875, 876, 878, 879, 880, &end # # 93 GLU HN 93 GLU HG+ 2.80 (# 673:25 Unique 2.74, 3.31 A) &rst ixpk= 673, nxpk= 25, iat=1454, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1461,1462, &end # # 144 TYR HN 144 TYR HB+ 2.80 (# 674:25 Unique 2.30, 2.54 A) &rst ixpk= 674, nxpk= 25, iat=2239, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=2243,2244, &end # # 106 VAL HN 105 ASN HB- 3.50 (# 675:25 Unique 2.38, 3.24 A) &rst ixpk= 675, nxpk= 25, iat=1643, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1633,1634, &end # # 67 LEU HN 66 MET HG- 4.50 (# 676:25 Unique 3.01, 3.99 A) &rst ixpk= 676, nxpk= 25, iat=1066, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1056,1057, &end # # 126 GLY HN 141 ASN HB- 3.50 (# 677:25 Unique 2.87, 3.53 A) &rst ixpk= 677, nxpk= 25, iat=1964, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2200,2201, &end # # 21 CYS HN 21 CYS HB+ 4.50 (# 678:25 Unique 2.14, 2.56 A) &rst ixpk= 678, nxpk= 25, iat= 341, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 345, 346, &end # # 81 ASP HN 81 ASP HB- 3.50 (# 679:25 Unique 2.07, 2.67 A) &rst ixpk= 679, nxpk= 25, iat=1279, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1283,1284, &end # # 94 HIS HN 94 HIS HB- 2.80 (# 680:25 Unique 2.07, 2.63 A) &rst ixpk= 680, nxpk= 25, iat=1469, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1473,1474, &end # # 94 HIS HN 94 HIS HB+ 3.50 (# 681:25 Unique 2.07, 2.63 A) &rst ixpk= 681, nxpk= 25, iat=1469, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1473,1474, &end # # 105 ASN HD2+ 105 ASN HB+ 2.80 (# 682:25 Unique 2.12, 3.18 A) &rst ixpk= 682, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1638,1639, igr2=1633,1634, &end # # 29 ASP HN 29 ASP HB+ 3.50 (# 683:25 Unique 2.08, 2.78 A) &rst ixpk= 683, nxpk= 25, iat= 456, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 460, 461, &end # # 105 ASN HN 105 ASN HB+ 3.50 (# 684:25 Unique 2.61, 3.31 A) &rst ixpk= 684, nxpk= 25, iat=1629, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1633,1634, &end # # 29 ASP HN 29 ASP HB- 3.50 (# 685:25 Unique 2.08, 2.78 A) &rst ixpk= 685, nxpk= 25, iat= 456, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 460, 461, &end # # 25 ASP HN 25 ASP HB- 2.80 (# 686:25 Unique 2.14, 2.80 A) &rst ixpk= 686, nxpk= 25, iat= 403, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 407, 408, &end # # 72 HIS HN 72 HIS HB- 2.80 (# 687:25 Unique 2.76, 3.22 A) &rst ixpk= 687, nxpk= 25, iat=1139, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1143,1144, &end # # 38 GLU HN 38 GLU HG+ 2.80 (# 688:25 Unique 2.04, 3.18 A) &rst ixpk= 688, nxpk= 25, iat= 602, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 609, 610, &end # # 105 ASN HD2+ 105 ASN HB- 3.50 (# 689:25 Unique 2.12, 3.18 A) &rst ixpk= 689, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1638,1639, igr2=1633,1634, &end # # 22 ARG HN 21 CYS HB+ 3.50 (# 690:25 Unique 2.73, 3.51 A) &rst ixpk= 690, nxpk= 25, iat= 352, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 345, 346, &end # # 20 TRP HN 20 TRP HB+ 3.50 (# 691:25 Unique 2.31, 2.54 A) &rst ixpk= 691, nxpk= 25, iat= 317, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 321, 322, &end # # 20 TRP HN 20 TRP HB- 3.50 (# 692:25 Unique 2.31, 2.54 A) &rst ixpk= 692, nxpk= 25, iat= 317, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 321, 322, &end # # 0 AMB 25-2:693 0 AMB 25-1:693 2.80 (# 693:25 Double Ambig) &rst ixpk= 693, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1= 651, 663, igr2= 655, 656, 655, 656, &end # # 0 AMB 25-2:694 41 ASP HB- 2.80 (# 694:25 Single Ambig) &rst ixpk= 694, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 651, 663, igr2= 655, 656, &end # # 12 GLU HN 12 GLU HG+ 2.80 (# 695:25 Unique 2.32, 3.00 A) &rst ixpk= 695, nxpk= 25, iat= 201, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 208, 209, &end # # 105 ASN HD2- 105 ASN HB+ 3.50 (# 696:25 Unique 2.12, 3.18 A) &rst ixpk= 696, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1638,1639, igr2=1633,1634, &end # # 109 GLN HE2- 30 PHE HB+ 3.50 (# 699:25 Unique 2.18, 3.47 A) &rst ixpk= 699, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1700,1701, igr2= 472, 473, &end # # 0 AMB 25-2:700 0 AMB 25-1:700 3.50 (# 700:25 Double Ambig) &rst ixpk= 700, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1=1746,1747,1134,1135, igr2=1741,1742,1129,1130, &end # # 107 ASN HD2- 0 AMB 25-1:702 3.50 (# 702:25 Single Ambig) &rst ixpk= 702, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1668,1669, igr2=2127,2128,2127,2128, &end # # 116 PHE HD 0 AMB 25-1:703 4.50 (# 703:25 Single Ambig) &rst ixpk= 703, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1792,1800, igr2=1808,1809,1808,1809, &end # # 67 LEU HA 67 LEU HB+ 3.50 (# 704:25 Unique 2.39, 2.75 A) &rst ixpk= 704, nxpk= 25, iat=1068, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1070,1071, &end # # 68 LEU HA 68 LEU HB- 3.50 (# 705:25 Unique 2.35, 2.70 A) &rst ixpk= 705, nxpk= 25, iat=1087, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1089,1090, &end # # 68 LEU HA 68 LEU HB+ 3.50 (# 706:25 Unique 2.35, 2.70 A) &rst ixpk= 706, nxpk= 25, iat=1087, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1089,1090, &end # # 105 ASN HA 105 ASN HB+ 2.80 (# 707:25 Unique 2.31, 2.65 A) &rst ixpk= 707, nxpk= 25, iat=1631, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1633,1634, &end # # 105 ASN HA 105 ASN HB- 2.80 (# 708:25 Unique 2.31, 2.65 A) &rst ixpk= 708, nxpk= 25, iat=1631, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1633,1634, &end # # 141 ASN HA 141 ASN HB+ 2.80 (# 709:25 Unique 2.61, 2.81 A) &rst ixpk= 709, nxpk= 25, iat=2198, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=2200,2201, &end # # 141 ASN HA 141 ASN HB- 2.80 (# 710:25 Unique 2.61, 2.81 A) &rst ixpk= 710, nxpk= 25, iat=2198, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=2200,2201, &end # # 137 TYR HA 0 AMB 25-1:711 2.80 (# 711:25 Single Ambig) &rst ixpk= 711, nxpk= 25, iat=2125, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr2=2127,2128,2127,2128, &end # # 57 ASN HA 57 ASN HB- 2.80 (# 712:25 Unique 2.29, 2.46 A) &rst ixpk= 712, nxpk= 25, iat= 912, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 914, 915, &end # # 66 MET HA 66 MET HB+ 3.50 (# 715:25 Unique 2.40, 2.73 A) &rst ixpk= 715, nxpk= 25, iat=1051, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1053,1054, &end # # 117 TYR HE 106 VAL HB 3.50 (# 718:25 Unique 3.56, 4.41 A) &rst ixpk= 718, nxpk= 25, iat= -1,1647, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1814,1819, &end # # 56 VAL HA 56 VAL HB 2.80 (# 719:25 Unique 2.48, 2.50 A) &rst ixpk= 719, nxpk= 25, iat= 896, 898, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 134 GLY HA+ 130 VAL HB 3.50 (# 720:25 Unique 2.72, 3.62 A) &rst ixpk= 720, nxpk= 25, iat= -1,2025, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2082,2083, &end # # 54 VAL HA 54 VAL HB 2.80 (# 721:25 Unique 2.76, 2.77 A) &rst ixpk= 721, nxpk= 25, iat= 870, 872, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 72 HIS HA 72 HIS HB- 3.50 (# 722:25 Unique 2.34, 2.65 A) &rst ixpk= 722, nxpk= 25, iat=1141, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1143,1144, &end # # 127 ARG HA 127 ARG HB+ 3.50 (# 723:25 Unique 2.27, 2.51 A) &rst ixpk= 723, nxpk= 25, iat=1973, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1975,1976, &end # # 127 ARG HA 127 ARG HB- 3.50 (# 724:25 Unique 2.27, 2.51 A) &rst ixpk= 724, nxpk= 25, iat=1973, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1975,1976, &end # # 6 ARG HA 6 ARG HB+ 2.80 (# 725:25 Unique 2.37, 2.45 A) &rst ixpk= 725, nxpk= 25, iat= 88, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 90, 91, &end # # 6 ARG HA 6 ARG HB- 2.80 (# 726:25 Unique 2.37, 2.45 A) &rst ixpk= 726, nxpk= 25, iat= 88, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 90, 91, &end # # 66 MET HA 66 MET HG+ 3.50 (# 727:25 Unique 2.43, 3.01 A) &rst ixpk= 727, nxpk= 25, iat=1051, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1056,1057, &end # # 66 MET HA 66 MET HG- 3.50 (# 728:25 Unique 2.43, 3.01 A) &rst ixpk= 728, nxpk= 25, iat=1051, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1056,1057, &end # # 94 HIS HA 94 HIS HB+ 3.50 (# 729:25 Unique 2.76, 2.85 A) &rst ixpk= 729, nxpk= 25, iat=1471, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1473,1474, &end # # 35 TYR HA 38 GLU HB+ 3.50 (# 730:25 Unique 2.58, 3.57 A) &rst ixpk= 730, nxpk= 25, iat= 545, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 606, 607, &end # # 35 TYR HA 38 GLU HB- 3.50 (# 731:25 Unique 2.58, 3.57 A) &rst ixpk= 731, nxpk= 25, iat= 545, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 606, 607, &end # # 11 GLU HA 0 AMB 25-1:732 2.80 (# 732:25 Single Ambig) &rst ixpk= 732, nxpk= 25, iat= 188, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr2= 190, 191, 190, 191, &end # # 66 MET HA 75 ALA MB 5.50 (# 734:25 Unique 5.95, 6.68 A) &rst ixpk= 734, nxpk= 25, iat=1051, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr2=1189,1190,1191, &end # # 142 LEU HA 143 ALA MB 4.50 (# 735:25 Unique 4.19, 4.88 A) &rst ixpk= 735, nxpk= 25, iat=2212, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=2233,2234,2235, &end # # 143 ALA HA 103 THR MG2 2.80 (# 736:25 Unique 2.36, 2.98 A) &rst ixpk= 736, nxpk= 25, iat=2231, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2=1607,1608,1609, &end # # 110 ASN HD2- 113 ALA MB 2.80 (# 737:25 Unique 2.03, 3.14 A) &rst ixpk= 737, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1714,1715, igr2=1755,1756,1757, &end # # 94 HIS HD2 66 MET ME 3.50 (# 739:25 Unique 2.70, 3.43 A) &rst ixpk= 739, nxpk= 25, iat=1482, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1060,1061,1062, &end # # 117 TYR HE 73 MET ME 3.50 (# 742:25 Unique 3.76, 5.65 A) &rst ixpk= 742, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1814,1819, igr2=1167,1168,1169, &end # # 94 HIS HD2 98 MET ME 4.50 (# 745:25 Unique 3.95, 5.13 A) &rst ixpk= 745, nxpk= 25, iat=1482, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1537,1538,1539, &end # # 54 VAL HN 54 VAL HB 3.50 (# 746:25 Unique 3.48, 3.50 A) &rst ixpk= 746, nxpk= 25, iat= 868, 872, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 118 LYS HN 0 AMB 25-1:747 3.50 (# 747:25 Single Ambig) &rst ixpk= 747, nxpk= 25, iat=1825, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr2=1808,1809,1808,1809, &end # # 61 GLN HE2- 0 AMB 25-1:748 3.50 (# 748:25 Single Ambig) &rst ixpk= 748, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 987, 988, igr2= 982, 983, 982, 983, &end # # 35 TYR HA 35 TYR HB+ 3.50 (# 751:25 Unique 2.56, 2.83 A) &rst ixpk= 751, nxpk= 25, iat= 545, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 547, 548, &end # # 72 HIS HA 72 HIS HB+ 3.50 (# 752:25 Unique 2.34, 2.65 A) &rst ixpk= 752, nxpk= 25, iat=1141, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1143,1144, &end # # 73 MET ME 104 THR MG2 3.50 (# 755:25 Unique 2.81, 4.66 A) &rst ixpk= 755, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1167,1168,1169, igr2=1621,1622,1623, &end # # 142 LEU HB+ 104 THR MG2 2.80 (# 756:25 Unique 2.56, 4.06 A) &rst ixpk= 756, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=2214,2215, igr2=1621,1622,1623, &end # # 142 LEU MDY 104 THR MG2 2.80 (# 757:25 Unique 2.82, 4.95 A) &rst ixpk= 757, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1=2219,2220,2221,2223,2224,2225, igr2=1621,1622,1623, &end # # 104 THR HB 104 THR MG2 2.80 (# 759:25 Unique 2.24, 2.64 A) &rst ixpk= 759, nxpk= 25, iat=1619, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2=1621,1622,1623, &end # # 24 VAL MGY 24 VAL HB 2.80 (# 760:25 Unique 2.22, 2.63 A) &rst ixpk= 760, nxpk= 25, iat= -1, 391, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 393, 394, 395, 397, 398, 399, &end # # 67 LEU HG 67 LEU HB+ 2.80 (# 761:25 Unique 2.32, 2.69 A) &rst ixpk= 761, nxpk= 25, iat=1073, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1070,1071, &end # # 75 ALA MB 67 LEU HB+ 3.50 (# 762:25 Unique 3.06, 4.39 A) &rst ixpk= 762, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1189,1190,1191, igr2=1070,1071, &end # # 0 AMB 25-2:764 0 AMB 25-1:764 2.80 (# 764:25 Double Ambig) &rst ixpk= 764, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.34, r4= 6.09, igr1=1075,1076,1077,1079,1080,1081,1075,1076,1077,1079, 1080,1081, igr2=1070,1071,1070,1071, &end # # 52 LEU MDX 67 LEU HB+ 4.50 (# 765:25 Unique 2.00, 4.96 A) &rst ixpk= 765, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 834, 835, 836, 838, 839, 840, igr2=1070,1071, &end # # 67 LEU HG 67 LEU HB- 3.50 (# 766:25 Unique 2.32, 2.69 A) &rst ixpk= 766, nxpk= 25, iat=1073, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1070,1071, &end # # 75 ALA MB 67 LEU HB- 3.50 (# 767:25 Unique 3.06, 4.39 A) &rst ixpk= 767, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1189,1190,1191, igr2=1070,1071, &end # # 0 AMB 25-2:768 67 LEU HB- 2.80 (# 768:25 Single Ambig) &rst ixpk= 768, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1=1075,1076,1077,1079,1080,1081,1075,1076,1077,1079, 1080,1081, igr2=1070,1071, &end # # 52 LEU MDX 67 LEU HB- 2.80 (# 769:25 Unique 2.00, 4.96 A) &rst ixpk= 769, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 834, 835, 836, 838, 839, 840, igr2=1070,1071, &end # # 139 LEU HG 139 LEU HB+ 2.80 (# 772:25 Unique 2.44, 2.74 A) &rst ixpk= 772, nxpk= 25, iat=2165, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=2162,2163, &end # # 139 LEU HG 139 LEU HB- 2.80 (# 774:25 Unique 2.44, 2.74 A) &rst ixpk= 774, nxpk= 25, iat=2165, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=2162,2163, &end # # 68 LEU MDY 68 LEU HB- 2.80 (# 777:25 Unique 1.99, 3.22 A) &rst ixpk= 777, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1094,1095,1096,1098,1099,1100, igr2=1089,1090, &end # # 68 LEU MDX 68 LEU HB- 2.80 (# 778:25 Unique 1.99, 3.22 A) &rst ixpk= 778, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1094,1095,1096,1098,1099,1100, igr2=1089,1090, &end # # 68 LEU MDY 68 LEU HB+ 2.80 (# 779:25 Unique 1.99, 3.22 A) &rst ixpk= 779, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1094,1095,1096,1098,1099,1100, igr2=1089,1090, &end # # 102 LEU HA 102 LEU HB+ 4.50 (# 782:25 Unique 2.28, 2.45 A) &rst ixpk= 782, nxpk= 25, iat=1584, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1586,1587, &end # # 0 AMB 25-2:783 0 AMB 25-1:783 3.50 (# 783:25 Double Ambig) &rst ixpk= 783, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.67, r4= 7.42, igr1=1505,1506,1507,1509,1510,1511,1505,1506,1507,1509, 1510,1511, igr2=1586,1587,1586,1587, &end # # 52 LEU HA 52 LEU HB+ 3.50 (# 784:25 Unique 2.33, 2.44 A) &rst ixpk= 784, nxpk= 25, iat= 827, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 829, 830, &end # # 52 LEU MDY 52 LEU HB+ 3.50 (# 786:25 Unique 2.16, 3.26 A) &rst ixpk= 786, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 834, 835, 836, 838, 839, 840, igr2= 829, 830, &end # # 52 LEU HA 52 LEU HB- 3.50 (# 787:25 Unique 2.33, 2.44 A) &rst ixpk= 787, nxpk= 25, iat= 827, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 829, 830, &end # # 52 LEU MDX 52 LEU HB- 3.50 (# 788:25 Unique 2.16, 3.26 A) &rst ixpk= 788, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 834, 835, 836, 838, 839, 840, igr2= 829, 830, &end # # 52 LEU MDY 52 LEU HB- 3.50 (# 790:25 Unique 2.16, 3.26 A) &rst ixpk= 790, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 834, 835, 836, 838, 839, 840, igr2= 829, 830, &end # # 127 ARG HB- 127 ARG HD- 3.50 (# 792:25 Unique 2.38, 3.01 A) &rst ixpk= 792, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1975,1976, igr2=1981,1982, &end # # 127 ARG HG+ 127 ARG HD- 2.80 (# 793:25 Unique 2.22, 2.66 A) &rst ixpk= 793, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1978,1979, igr2=1981,1982, &end # # 0 AMB 25-2:794 127 ARG HD- 2.80 (# 794:25 Single Ambig) &rst ixpk= 794, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1=2186,2187,2188,2190,2191,2192,2186,2187,2188,2190, 2191,2192, igr2=1981,1982, &end # # 0 AMB 25-2:796 0 AMB 25-1:796 3.50 (# 796:25 Double Ambig) &rst ixpk= 796, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=1240,1241,1242, 311, 312, 313, igr2=1257,1258,1257,1258, &end # # 79 ASP HA 79 ASP HB- 2.80 (# 797:25 Unique 2.27, 2.78 A) &rst ixpk= 797, nxpk= 25, iat=1255, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1257,1258, &end # # 0 AMB 25-2:799 79 ASP HB- 2.80 (# 799:25 Single Ambig) &rst ixpk= 799, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.44, r4= 5.19, igr1=1297,1298,1299,1301,1302,1303, 308, 309, igr2=1257,1258, &end # # 0 AMB 25-2:800 79 ASP HB- 2.80 (# 800:25 Single Ambig) &rst ixpk= 800, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 304, 305, 306,1240,1241,1242, igr2=1257,1258, &end # # 31 LEU MDY 31 LEU HB+ 3.50 (# 801:25 Unique 2.00, 3.24 A) &rst ixpk= 801, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 497, 498, 499, 501, 502, 503, igr2= 492, 493, &end # # 31 LEU MDY 31 LEU HB- 3.50 (# 803:25 Unique 2.00, 3.24 A) &rst ixpk= 803, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 497, 498, 499, 501, 502, 503, igr2= 492, 493, &end # # 31 LEU MDX 31 LEU HB- 3.50 (# 804:25 Unique 2.00, 3.24 A) &rst ixpk= 804, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 497, 498, 499, 501, 502, 503, igr2= 492, 493, &end # # 74 ASP HA 74 ASP HB+ 2.80 (# 805:25 Unique 2.38, 2.80 A) &rst ixpk= 805, nxpk= 25, iat=1175, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1177,1178, &end # # 67 LEU HB+ 74 ASP HB+ 3.50 (# 806:25 Unique 1.96, 3.70 A) &rst ixpk= 806, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1070,1071, igr2=1177,1178, &end # # 67 LEU HG 74 ASP HB+ 3.50 (# 807:25 Unique 1.98, 3.02 A) &rst ixpk= 807, nxpk= 25, iat=1073, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1177,1178, &end # # 75 ALA MB 74 ASP HB+ 4.50 (# 808:25 Unique 3.45, 4.89 A) &rst ixpk= 808, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1189,1190,1191, igr2=1177,1178, &end # # 0 AMB 25-2:809 0 AMB 25-1:809 2.80 (# 809:25 Double Ambig) &rst ixpk= 809, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.34, r4= 6.09, igr1=1075,1076,1077,1079,1080,1081,1075,1076,1077,1079, 1080,1081, igr2=1177,1178,1177,1178, &end # # 74 ASP HA 74 ASP HB- 2.80 (# 810:25 Unique 2.38, 2.80 A) &rst ixpk= 810, nxpk= 25, iat=1175, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1177,1178, &end # # 0 AMB 25-2:811 74 ASP HB- 2.80 (# 811:25 Single Ambig) &rst ixpk= 811, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1=1075,1076,1077,1079,1080,1081,1075,1076,1077,1079, 1080,1081, igr2=1177,1178, &end # # 0 AMB 25-2:814 140 LEU HB- 2.80 (# 814:25 Single Ambig) &rst ixpk= 814, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1=2186,2187,2188,2190,2191,2192,2186,2187,2188,2190, 2191,2192, igr2=2181,2182, &end # # 0 AMB 25-2:815 0 AMB 25-1:815 2.80 (# 815:25 Double Ambig) &rst ixpk= 815, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.34, r4= 6.09, igr1=2070,2071,2072,2074,2075,2076,2097,2098, igr2=2100,2101,2100,2101,2100,2101, &end # # 39 LEU MDY 39 LEU HB+ 2.80 (# 818:25 Unique 2.16, 3.26 A) &rst ixpk= 818, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 626, 627, 628, 630, 631, 632, igr2= 621, 622, &end # # 76 LEU HA 76 LEU HB+ 3.50 (# 820:25 Unique 2.33, 2.76 A) &rst ixpk= 820, nxpk= 25, iat=1197, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1199,1200, &end # # 0 AMB 25-2:821 0 AMB 25-1:821 3.50 (# 821:25 Double Ambig) &rst ixpk= 821, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.67, r4= 7.42, igr1=1204,1205,1206,1208,1209,1210, 626, 627, 628, 630, 631, 632, igr2=1199,1200, 621, 622, &end # # 76 LEU HA 76 LEU HB- 3.50 (# 822:25 Unique 2.33, 2.76 A) &rst ixpk= 822, nxpk= 25, iat=1197, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1199,1200, &end # # 76 LEU MDX 76 LEU HB- 3.50 (# 823:25 Unique 2.11, 3.25 A) &rst ixpk= 823, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1204,1205,1206,1208,1209,1210, igr2=1199,1200, &end # # 77 PHE HA 77 PHE HB- 3.50 (# 824:25 Unique 2.51, 2.78 A) &rst ixpk= 824, nxpk= 25, iat=1216, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1218,1219, &end # # 39 LEU HA 39 LEU HB- 3.50 (# 826:25 Unique 2.46, 2.79 A) &rst ixpk= 826, nxpk= 25, iat= 619, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 621, 622, &end # # 39 LEU MDX 39 LEU HB- 3.50 (# 827:25 Unique 2.16, 3.26 A) &rst ixpk= 827, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 626, 627, 628, 630, 631, 632, igr2= 621, 622, &end # # 39 LEU MDY 39 LEU HB- 3.50 (# 828:25 Unique 2.16, 3.26 A) &rst ixpk= 828, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 626, 627, 628, 630, 631, 632, igr2= 621, 622, &end # # 0 AMB 25-2:830 0 AMB 25-1:830 3.50 (# 830:25 Double Ambig) &rst ixpk= 830, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1=2097,2098,2097,2098, igr2=2100,2101,2100,2101, &end # # 0 AMB 25-2:831 0 AMB 25-1:831 2.80 (# 831:25 Double Ambig) &rst ixpk= 831, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.99, r4= 6.74, igr1=2070,2071,2072,2074,2075,2076,2094,2095,2094,2095, 2094,2095, igr2=2100,2101,2100,2101,2100,2101,2100,2101, &end # # 0 AMB 25-2:835 0 AMB 25-1:835 2.80 (# 835:25 Double Ambig) &rst ixpk= 835, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.44, r4= 5.19, igr1=1832,1833,1854,1855, igr2=1838,1839,1860,1861, &end # # 124 VAL MGY 118 LYS HE+ 3.50 (# 836:25 Unique 1.99, 4.28 A) &rst ixpk= 836, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1940,1941,1942,1944,1945,1946, igr2=1838,1839, &end # # 123 LYS HA 123 LYS HE- 4.50 (# 837:25 Unique 3.59, 4.28 A) &rst ixpk= 837, nxpk= 25, iat=1914, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1925,1926, &end # # 123 LYS HD- 123 LYS HE- 2.80 (# 838:25 Unique 2.31, 2.66 A) &rst ixpk= 838, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1922,1923, igr2=1925,1926, &end # # 123 LYS HG+ 123 LYS HE- 3.50 (# 839:25 Unique 2.11, 3.12 A) &rst ixpk= 839, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1919,1920, igr2=1925,1926, &end # # 46 PHE HA 46 PHE HB- 2.80 (# 840:25 Unique 2.79, 2.85 A) &rst ixpk= 840, nxpk= 25, iat= 735, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 737, 738, &end # # 96 LEU HA 96 LEU HB+ 2.80 (# 842:25 Unique 2.65, 2.81 A) &rst ixpk= 842, nxpk= 25, iat=1498, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1500,1501, &end # # 93 GLU HA 96 LEU HB+ 3.50 (# 843:25 Unique 2.45, 3.14 A) &rst ixpk= 843, nxpk= 25, iat=1456, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1500,1501, &end # # 96 LEU HA 96 LEU HB- 2.80 (# 844:25 Unique 2.65, 2.81 A) &rst ixpk= 844, nxpk= 25, iat=1498, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1500,1501, &end # # 0 AMB 25-2:846 96 LEU HB- 2.80 (# 846:25 Single Ambig) &rst ixpk= 846, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1=1505,1506,1507,1509,1510,1511,1505,1506,1507,1509, 1510,1511, igr2=1500,1501, &end # # 96 LEU HG 96 LEU HB- 2.80 (# 847:25 Unique 2.46, 2.74 A) &rst ixpk= 847, nxpk= 25, iat=1503, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1500,1501, &end # # 123 LYS HA 118 LYS HE+ 2.80 (# 849:25 Unique 2.42, 3.64 A) &rst ixpk= 849, nxpk= 25, iat=1914, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1838,1839, &end # # 114 VAL MGY 118 LYS HE+ 3.50 (# 850:25 Unique 3.62, 6.18 A) &rst ixpk= 850, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1767,1768,1769,1771,1772,1773, igr2=1838,1839, &end # # 123 LYS HA 118 LYS HE- 2.80 (# 851:25 Unique 2.42, 3.64 A) &rst ixpk= 851, nxpk= 25, iat=1914, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1838,1839, &end # # 0 AMB 25-2:852 0 AMB 25-1:852 2.80 (# 852:25 Double Ambig) &rst ixpk= 852, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.34, r4= 6.09, igr1= 672, 673, 674, 676, 677, 678,1767,1768,1769,1771, 1772,1773, igr2= 737, 738,1838,1839, &end # # 0 AMB 25-2:853 118 LYS HE- 2.80 (# 853:25 Single Ambig) &rst ixpk= 853, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1=1832,1833,1835,1836, igr2=1838,1839, &end # # 118 LYS HG- 118 LYS HE- 3.50 (# 854:25 Unique 2.03, 3.26 A) &rst ixpk= 854, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1832,1833, igr2=1838,1839, &end # # 139 LEU HG 105 ASN HB- 2.80 (# 855:25 Unique 2.56, 3.50 A) &rst ixpk= 855, nxpk= 25, iat=2165, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1633,1634, &end # # 42 LEU HA 42 LEU HB+ 2.80 (# 856:25 Unique 2.30, 2.44 A) &rst ixpk= 856, nxpk= 25, iat= 665, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 667, 668, &end # # 42 LEU MDX 42 LEU HB+ 2.80 (# 858:25 Unique 2.01, 3.23 A) &rst ixpk= 858, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 672, 673, 674, 676, 677, 678, igr2= 667, 668, &end # # 42 LEU HA 42 LEU HB- 2.80 (# 859:25 Unique 2.30, 2.44 A) &rst ixpk= 859, nxpk= 25, iat= 665, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 667, 668, &end # # 42 LEU MDX 42 LEU HB- 2.80 (# 861:25 Unique 2.01, 3.23 A) &rst ixpk= 861, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 672, 673, 674, 676, 677, 678, igr2= 667, 668, &end # # 7 ARG HA 7 ARG HD+ 2.80 (# 864:25 Unique 2.80, 3.41 A) &rst ixpk= 864, nxpk= 25, iat= 112, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 120, 121, &end # # 7 ARG HB+ 7 ARG HD+ 3.50 (# 865:25 Unique 2.00, 3.39 A) &rst ixpk= 865, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 114, 115, igr2= 120, 121, &end # # 7 ARG HB- 7 ARG HD+ 3.50 (# 866:25 Unique 2.00, 3.39 A) &rst ixpk= 866, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 114, 115, igr2= 120, 121, &end # # 7 ARG HG+ 7 ARG HD+ 2.80 (# 867:25 Unique 2.22, 2.62 A) &rst ixpk= 867, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 117, 118, igr2= 120, 121, &end # # 7 ARG HG- 7 ARG HD+ 2.80 (# 868:25 Unique 2.22, 2.62 A) &rst ixpk= 868, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 117, 118, igr2= 120, 121, &end # # 133 LEU HA 133 LEU HB+ 3.50 (# 870:25 Unique 2.37, 2.70 A) &rst ixpk= 870, nxpk= 25, iat=2063, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2065,2066, &end # # 7 ARG HA 7 ARG HD- 2.80 (# 871:25 Unique 2.80, 3.41 A) &rst ixpk= 871, nxpk= 25, iat= 112, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 120, 121, &end # # 133 LEU HG 133 LEU HB+ 2.80 (# 873:25 Unique 2.59, 2.82 A) &rst ixpk= 873, nxpk= 25, iat=2068, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=2065,2066, &end # # 0 AMB 25-2:874 0 AMB 25-1:874 2.80 (# 874:25 Double Ambig) &rst ixpk= 874, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.44, r4= 5.19, igr1=2097,2098, 117, 118, igr2=2065,2066, 120, 121, &end # # 133 LEU MDX 133 LEU HB+ 3.50 (# 875:25 Unique 2.12, 3.22 A) &rst ixpk= 875, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2070,2071,2072,2074,2075,2076, igr2=2065,2066, &end # # 0 AMB 25-2:876 0 AMB 25-1:876 2.80 (# 876:25 Double Ambig) &rst ixpk= 876, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.44, r4= 5.19, igr1= 117, 118,2094,2095, igr2= 120, 121,2065,2066, &end # # 91 LEU MDX 91 LEU HB+ 3.50 (# 878:25 Unique 2.27, 3.27 A) &rst ixpk= 878, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1428,1429,1430,1432,1433,1434, igr2=1423,1424, &end # # 91 LEU MDY 91 LEU HB+ 2.80 (# 879:25 Unique 2.27, 3.27 A) &rst ixpk= 879, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1428,1429,1430,1432,1433,1434, igr2=1423,1424, &end # # 133 LEU MDX 133 LEU HB- 2.80 (# 880:25 Unique 2.12, 3.22 A) &rst ixpk= 880, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=2070,2071,2072,2074,2075,2076, igr2=2065,2066, &end # # 66 MET HB- 91 LEU HB- 3.50 (# 881:25 Unique 2.49, 4.26 A) &rst ixpk= 881, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1053,1054, igr2=1423,1424, &end # # 91 LEU MDX 91 LEU HB- 2.80 (# 882:25 Unique 2.27, 3.27 A) &rst ixpk= 882, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1428,1429,1430,1432,1433,1434, igr2=1423,1424, &end # # 91 LEU MDY 91 LEU HB- 3.50 (# 884:25 Unique 2.27, 3.27 A) &rst ixpk= 884, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1428,1429,1430,1432,1433,1434, igr2=1423,1424, &end # # 132 ASP HA 132 ASP HB+ 2.80 (# 889:25 Unique 2.34, 2.74 A) &rst ixpk= 889, nxpk= 25, iat=2051, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=2053,2054, &end # # 41 ASP HA 41 ASP HB+ 2.80 (# 890:25 Unique 2.81, 2.85 A) &rst ixpk= 890, nxpk= 25, iat= 653, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 655, 656, &end # # 38 GLU HA 41 ASP HB+ 2.80 (# 891:25 Unique 2.85, 3.48 A) &rst ixpk= 891, nxpk= 25, iat= 604, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 655, 656, &end # # 0 AMB 25-2:892 0 AMB 25-1:892 4.50 (# 892:25 Double Ambig) &rst ixpk= 892, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2068, 667, 668, igr2=2053,2054, 655, 656, &end # # 0 AMB 25-2:893 0 AMB 25-1:893 3.50 (# 893:25 Double Ambig) &rst ixpk= 893, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr1=2070,2071,2072,2074,2075,2076,2094,2095,2094,2095, 672, 673, 674, 676, 677, 678, igr2=2053,2054,2053,2054,2053,2054, 655, 656, &end # # 0 AMB 25-2:894 0 AMB 25-1:894 2.80 (# 894:25 Double Ambig) &rst ixpk= 894, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1=1281,1827, igr2=1283,1284,1896,1897, &end # # 132 ASP HA 132 ASP HB- 2.80 (# 895:25 Unique 2.34, 2.74 A) &rst ixpk= 895, nxpk= 25, iat=2051, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=2053,2054, &end # # 41 ASP HA 41 ASP HB- 2.80 (# 896:25 Unique 2.81, 2.85 A) &rst ixpk= 896, nxpk= 25, iat= 653, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 655, 656, &end # # 38 GLU HA 41 ASP HB- 2.80 (# 897:25 Unique 2.85, 3.48 A) &rst ixpk= 897, nxpk= 25, iat= 604, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 655, 656, &end # # 0 AMB 25-2:898 78 ILE HB 3.50 (# 898:25 Single Ambig) &rst ixpk= 898, nxpk= 25, iat= -1,1238, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1236,1216, &end # # 78 ILE HG1- 78 ILE HB 2.80 (# 899:25 Unique 2.41, 2.73 A) &rst ixpk= 899, nxpk= 25, iat= -1,1238, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1244,1245, &end # # 78 ILE HG1+ 78 ILE HB 2.80 (# 900:25 Unique 2.41, 2.73 A) &rst ixpk= 900, nxpk= 25, iat= -1,1238, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1244,1245, &end # # 78 ILE MG2 78 ILE HB 2.80 (# 901:25 Unique 2.25, 2.63 A) &rst ixpk= 901, nxpk= 25, iat= -1,1238, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1=1240,1241,1242, &end # # 78 ILE MD1 78 ILE HB 2.80 (# 902:25 Unique 2.39, 3.18 A) &rst ixpk= 902, nxpk= 25, iat= -1,1238, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1=1247,1248,1249, &end # # 0 AMB 25-2:905 47 LEU HB- 3.50 (# 905:25 Single Ambig) &rst ixpk= 905, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 755, 700, igr2= 757, 758, &end # # 0 AMB 25-2:909 0 AMB 25-1:909 3.50 (# 909:25 Double Ambig) &rst ixpk= 909, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 755, 700, igr2= 757, 758, 757, 758, &end # # 48 PRO HD+ 47 LEU HB+ 3.50 (# 910:25 Unique 1.98, 2.65 A) &rst ixpk= 910, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 773, 774, igr2= 757, 758, &end # # 48 PRO HD+ 47 LEU HB- 3.50 (# 912:25 Unique 1.98, 2.65 A) &rst ixpk= 912, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 773, 774, igr2= 757, 758, &end # # 47 LEU MDY 47 LEU HB- 2.80 (# 914:25 Unique 2.34, 3.29 A) &rst ixpk= 914, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 762, 763, 764, 766, 767, 768, igr2= 757, 758, &end # # 25 ASP HA 25 ASP HB- 2.80 (# 916:25 Unique 2.34, 2.79 A) &rst ixpk= 916, nxpk= 25, iat= 405, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 407, 408, &end # # 22 ARG HA 25 ASP HB- 3.50 (# 917:25 Unique 2.81, 3.59 A) &rst ixpk= 917, nxpk= 25, iat= 354, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 407, 408, &end # # 3 ILE HG1- 3 ILE HB 2.80 (# 918:25 Unique 2.42, 2.46 A) &rst ixpk= 918, nxpk= 25, iat= -1, 41, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 47, 48, &end # # 3 ILE HG1+ 3 ILE HB 2.80 (# 919:25 Unique 2.42, 2.46 A) &rst ixpk= 919, nxpk= 25, iat= -1, 41, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 47, 48, &end # # 3 ILE MG2 3 ILE HB 2.80 (# 920:25 Unique 2.34, 2.63 A) &rst ixpk= 920, nxpk= 25, iat= -1, 41, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 43, 44, 45, &end # # 5 ILE HG1+ 5 ILE HB 2.80 (# 921:25 Unique 2.43, 2.46 A) &rst ixpk= 921, nxpk= 25, iat= -1, 71, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 77, 78, &end # # 5 ILE MD1 5 ILE HB 3.50 (# 922:25 Unique 3.57, 3.92 A) &rst ixpk= 922, nxpk= 25, iat= -1, 71, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 80, 81, 82, &end # # 5 ILE MG2 5 ILE HB 2.80 (# 923:25 Unique 2.38, 2.63 A) &rst ixpk= 923, nxpk= 25, iat= -1, 71, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 73, 74, 75, &end # # 29 ASP HA 29 ASP HB+ 2.80 (# 924:25 Unique 2.34, 2.75 A) &rst ixpk= 924, nxpk= 25, iat= 458, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 460, 461, &end # # 29 ASP HA 29 ASP HB- 2.80 (# 926:25 Unique 2.34, 2.75 A) &rst ixpk= 926, nxpk= 25, iat= 458, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 460, 461, &end # # 0 AMB 25-2:931 57 ASN HB- 2.80 (# 931:25 Single Ambig) &rst ixpk= 931, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1=1297,1298,1299,1301,1302,1303,1012,1013,1014,1016, 1017,1018, igr2= 914, 915, &end # # 0 AMB 25-2:932 0 AMB 25-1:932 3.50 (# 932:25 Double Ambig) &rst ixpk= 932, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1586,1587,1560,1561,1557,1558, igr2=2243,2244,2243,2244,2243,2244, &end # # 144 TYR HA 144 TYR HB- 2.80 (# 934:25 Unique 2.44, 2.78 A) &rst ixpk= 934, nxpk= 25, iat=2241, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=2243,2244, &end # # 66 MET HG+ 66 MET HB+ 3.50 (# 940:25 Unique 2.23, 2.63 A) &rst ixpk= 940, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1056,1057, igr2=1053,1054, &end # # 0 AMB 25-2:941 0 AMB 25-1:941 2.80 (# 941:25 Double Ambig) &rst ixpk= 941, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.18, r4= 5.93, igr1= 308, 309,1204,1205,1206,1208,1209,1210, igr2= 302,1053,1054,1053,1054, &end # # 66 MET HG+ 66 MET HB- 3.50 (# 942:25 Unique 2.23, 2.63 A) &rst ixpk= 942, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1056,1057, igr2=1053,1054, &end # # 0 AMB 25-2:944 0 AMB 25-1:944 2.80 (# 944:25 Double Ambig) &rst ixpk= 944, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1=1456,1405, igr2=1461,1462,1461,1462, &end # # 93 GLU HB- 93 GLU HG+ 2.80 (# 946:25 Unique 2.21, 2.71 A) &rst ixpk= 946, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1458,1459, igr2=1461,1462, &end # # 0 AMB 25-2:947 93 GLU HG- 2.80 (# 947:25 Single Ambig) &rst ixpk= 947, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1456,1405, igr2=1461,1462, &end # # 117 TYR HA 0 AMB 25-1:950 2.80 (# 950:25 Single Ambig) &rst ixpk= 950, nxpk= 25, iat=1806, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr2=1808,1809,1808,1809, &end # # 0 AMB 25-2:951 0 AMB 25-1:951 2.80 (# 951:25 Double Ambig) &rst ixpk= 951, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.44, r4= 5.19, igr1=1896,1897,1896,1897, igr2=1808,1809,1808,1809, &end # # 142 LEU MDY 0 AMB 25-1:952 2.80 (# 952:25 Single Ambig) &rst ixpk= 952, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1=2219,2220,2221,2223,2224,2225, igr2=1808,1809,1808,1809, &end # # 110 ASN HA 110 ASN HB- 3.50 (# 953:25 Unique 2.35, 2.73 A) &rst ixpk= 953, nxpk= 25, iat=1707, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1709,1710, &end # # 15 GLU HA 15 GLU HG+ 2.80 (# 955:25 Unique 2.17, 3.00 A) &rst ixpk= 955, nxpk= 25, iat= 240, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 245, 246, &end # # 101 GLU HA 101 GLU HG+ 2.80 (# 956:25 Unique 2.61, 3.20 A) &rst ixpk= 956, nxpk= 25, iat=1569, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1574,1575, &end # # 108 GLU HA 108 GLU HG+ 2.80 (# 957:25 Unique 2.03, 2.66 A) &rst ixpk= 957, nxpk= 25, iat=1675, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1680,1681, &end # # 101 GLU HA 101 GLU HG- 2.80 (# 958:25 Unique 2.61, 3.20 A) &rst ixpk= 958, nxpk= 25, iat=1569, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1574,1575, &end # # 0 AMB 25-2:959 0 AMB 25-1:959 2.80 (# 959:25 Double Ambig) &rst ixpk= 959, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1= 532, 533, 928, 929, 928, 929, igr2= 535, 536, 931, 932, 931, 932, &end # # 101 GLU HB- 101 GLU HG+ 2.80 (# 960:25 Unique 2.22, 2.70 A) &rst ixpk= 960, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1571,1572, igr2=1574,1575, &end # # 0 AMB 25-2:961 0 AMB 25-1:961 2.80 (# 961:25 Double Ambig) &rst ixpk= 961, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.34, r4= 6.09, igr1=2186,2187,2188,2190,2191,2192,2186,2187,2188,2190, 2191,2192, igr2=1680,1681,1680,1681, &end # # 0 AMB 25-2:962 0 AMB 25-1:962 3.50 (# 962:25 Double Ambig) &rst ixpk= 962, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 776, 777,2184, igr2= 793, 794,1680,1681, &end # # 108 GLU HA 108 GLU HG- 2.80 (# 963:25 Unique 2.03, 2.66 A) &rst ixpk= 963, nxpk= 25, iat=1675, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1680,1681, &end # # 0 AMB 25-2:964 108 GLU HG- 2.80 (# 964:25 Single Ambig) &rst ixpk= 964, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1=2186,2187,2188,2190,2191,2192,2186,2187,2188,2190, 2191,2192, igr2=1680,1681, &end # # 0 AMB 25-2:965 0 AMB 25-1:965 3.50 (# 965:25 Double Ambig) &rst ixpk= 965, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1= 946, 947, 946, 947, igr2= 931, 932, 931, 932, &end # # 111 GLU HA 111 GLU HG+ 2.80 (# 966:25 Unique 2.18, 2.99 A) &rst ixpk= 966, nxpk= 25, iat=1721, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1726,1727, &end # # 0 AMB 25-2:967 0 AMB 25-1:967 2.80 (# 967:25 Double Ambig) &rst ixpk= 967, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 926, 188, igr2= 931, 932, 193, 194, 193, 194, &end # # 0 AMB 25-2:968 0 AMB 25-1:968 2.80 (# 968:25 Double Ambig) &rst ixpk= 968, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1=1692,1693, 149, 150, igr2=1695,1696, 193, 194, 193, 194, &end # # 0 AMB 25-2:969 0 AMB 25-1:969 2.80 (# 969:25 Double Ambig) &rst ixpk= 969, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1= 604,2008, igr2= 609, 610,2013,2014, &end # # 14 GLU HA 14 GLU HG- 2.80 (# 970:25 Unique 2.16, 2.80 A) &rst ixpk= 970, nxpk= 25, iat= 225, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 230, 231, &end # # 2 VAL MGY 58 GLU HG- 2.80 (# 971:25 Unique 2.04, 5.21 A) &rst ixpk= 971, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 27, 28, 29, 31, 32, 33, igr2= 931, 932, &end # # 40 GLU HA 40 GLU HG- 2.80 (# 972:25 Unique 2.23, 2.87 A) &rst ixpk= 972, nxpk= 25, iat= 638, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 643, 644, &end # # 49 GLU HA 49 GLU HG+ 2.80 (# 973:25 Unique 2.64, 3.13 A) &rst ixpk= 973, nxpk= 25, iat= 788, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 793, 794, &end # # 49 GLU HA 49 GLU HG- 2.80 (# 974:25 Unique 2.64, 3.13 A) &rst ixpk= 974, nxpk= 25, iat= 788, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 793, 794, &end # # 38 GLU HA 38 GLU HG+ 2.80 (# 975:25 Unique 2.32, 2.98 A) &rst ixpk= 975, nxpk= 25, iat= 604, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 609, 610, &end # # 129 GLU HB- 129 GLU HG+ 2.80 (# 977:25 Unique 2.21, 2.69 A) &rst ixpk= 977, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=2010,2011, igr2=2013,2014, &end # # 109 GLN HB- 109 GLN HG+ 3.50 (# 978:25 Unique 2.21, 2.70 A) &rst ixpk= 978, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1692,1693, igr2=1695,1696, &end # # 0 AMB 25-2:979 0 AMB 25-1:979 3.50 (# 979:25 Double Ambig) &rst ixpk= 979, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1= 155, 156,1663,1664, igr2= 193, 194, 193, 194,1695,1696, &end # # 109 GLN HA 109 GLN HG- 2.80 (# 980:25 Unique 2.31, 2.82 A) &rst ixpk= 980, nxpk= 25, iat=1690, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1695,1696, &end # # 109 GLN HB- 109 GLN HG- 3.50 (# 981:25 Unique 2.21, 2.70 A) &rst ixpk= 981, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1692,1693, igr2=1695,1696, &end # # 123 LYS HA 0 AMB 25-1:982 2.80 (# 982:25 Single Ambig) &rst ixpk= 982, nxpk= 25, iat=1914, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr2=1916,1917,1916,1917, &end # # 123 LYS HG- 0 AMB 25-1:983 2.80 (# 983:25 Single Ambig) &rst ixpk= 983, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1=1919,1920, igr2=1916,1917,1916,1917, &end # # 106 VAL HA 106 VAL HB 2.80 (# 984:25 Unique 2.45, 2.51 A) &rst ixpk= 984, nxpk= 25, iat=1645,1647, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 106 VAL MGY 106 VAL HB 2.80 (# 985:25 Unique 2.23, 2.63 A) &rst ixpk= 985, nxpk= 25, iat= -1,1647, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1649,1650,1651,1653,1654,1655, &end # # 106 VAL MGX 106 VAL HB 2.80 (# 986:25 Unique 2.23, 2.63 A) &rst ixpk= 986, nxpk= 25, iat= -1,1647, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1649,1650,1651,1653,1654,1655, &end # # 142 LEU MDY 106 VAL HB 3.50 (# 987:25 Unique 2.17, 4.27 A) &rst ixpk= 987, nxpk= 25, iat= -1,1647, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2219,2220,2221,2223,2224,2225, &end # # 12 GLU HA 12 GLU HG+ 3.50 (# 988:25 Unique 2.77, 3.75 A) &rst ixpk= 988, nxpk= 25, iat= 203, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 208, 209, &end # # 12 GLU HB- 12 GLU HG+ 2.80 (# 989:25 Unique 2.21, 2.67 A) &rst ixpk= 989, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 205, 206, igr2= 208, 209, &end # # 0 AMB 25-2:990 0 AMB 25-1:990 4.50 (# 990:25 Double Ambig) &rst ixpk= 990, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.18, r4= 8.93, igr1= 149, 150, 152, 153, 152, 153, igr2= 208, 209, 208, 209, 208, 209, &end # # 0 AMB 25-2:991 0 AMB 25-1:991 3.50 (# 991:25 Double Ambig) &rst ixpk= 991, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.67, r4= 7.42, igr1= 262, 263, 264, 266, 267, 268, 262, 263, 264, 266, 267, 268, igr2= 208, 209, 208, 209, &end # # 0 AMB 25-2:993 12 GLU HG- 2.80 (# 993:25 Single Ambig) &rst ixpk= 993, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1= 262, 263, 264, 266, 267, 268, 262, 263, 264, 266, 267, 268, igr2= 208, 209, &end # # 60 ASP HA 56 VAL HB 2.80 (# 995:25 Unique 2.15, 2.21 A) &rst ixpk= 995, nxpk= 25, iat= 965, 898, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 56 VAL MGX 56 VAL HB 2.80 (# 996:25 Unique 2.25, 2.63 A) &rst ixpk= 996, nxpk= 25, iat= -1, 898, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 900, 901, 902, 904, 905, 906, &end # # 1 MET HA 1 MET HB+ 3.50 (# 998:25 Unique 2.37, 2.67 A) &rst ixpk= 998, nxpk= 25, iat= 6, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 8, 9, &end # # 1 MET HG+ 1 MET HB- 3.50 (# 1000:25 Unique 2.22, 2.72 A) &rst ixpk= 1000, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 11, 12, igr2= 8, 9, &end # # 1 MET HG- 1 MET HB- 2.80 (# 1001:25 Unique 2.22, 2.72 A) &rst ixpk= 1001, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 11, 12, igr2= 8, 9, &end # # 130 VAL HA 130 VAL HB 2.80 (# 1003:25 Unique 2.67, 2.69 A) &rst ixpk= 1003, nxpk= 25, iat=2023,2025, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 134 GLY HA- 130 VAL HB 2.80 (# 1004:25 Unique 2.72, 3.62 A) &rst ixpk= 1004, nxpk= 25, iat= -1,2025, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=2082,2083, &end # # 130 VAL MGY 130 VAL HB 2.80 (# 1005:25 Unique 2.30, 2.63 A) &rst ixpk= 1005, nxpk= 25, iat= -1,2025, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=2027,2028,2029,2031,2032,2033, &end # # 112 GLN HA 112 GLN HG+ 2.80 (# 1006:25 Unique 2.14, 2.80 A) &rst ixpk= 1006, nxpk= 25, iat=1736, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1741,1742, &end # # 0 AMB 25-2:1008 0 AMB 25-1:1008 2.80 (# 1008:25 Double Ambig) &rst ixpk= 1008, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.44, r4= 5.19, igr1=1738,1739,1738,1739, igr2=1741,1742,1741,1742, &end # # 71 GLN HA 71 GLN HG+ 2.80 (# 1010:25 Unique 2.56, 2.86 A) &rst ixpk= 1010, nxpk= 25, iat=1124, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1129,1130, &end # # 71 GLN HB- 71 GLN HG+ 2.80 (# 1011:25 Unique 2.31, 2.72 A) &rst ixpk= 1011, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1126,1127, igr2=1129,1130, &end # # 99 ALA HA 71 GLN HG+ 3.50 (# 1012:25 Unique 2.86, 3.64 A) &rst ixpk= 1012, nxpk= 25, iat=1545, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1129,1130, &end # # 99 ALA MB 71 GLN HG+ 2.80 (# 1014:25 Unique 1.96, 3.36 A) &rst ixpk= 1014, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1547,1548,1549, igr2=1129,1130, &end # # 112 GLN HA 112 GLN HG- 2.80 (# 1015:25 Unique 2.14, 2.80 A) &rst ixpk= 1015, nxpk= 25, iat=1736, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1741,1742, &end # # 99 ALA HA 71 GLN HG- 2.80 (# 1017:25 Unique 2.86, 3.64 A) &rst ixpk= 1017, nxpk= 25, iat=1545, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1129,1130, &end # # 71 GLN HA 71 GLN HG- 2.80 (# 1018:25 Unique 2.56, 2.86 A) &rst ixpk= 1018, nxpk= 25, iat=1124, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1129,1130, &end # # 71 GLN HB- 71 GLN HG- 2.80 (# 1020:25 Unique 2.31, 2.72 A) &rst ixpk= 1020, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1126,1127, igr2=1129,1130, &end # # 99 ALA MB 71 GLN HG- 2.80 (# 1021:25 Unique 1.96, 3.36 A) &rst ixpk= 1021, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1547,1548,1549, igr2=1129,1130, &end # # 54 VAL MGY 54 VAL HB 2.80 (# 1022:25 Unique 2.28, 2.63 A) &rst ixpk= 1022, nxpk= 25, iat= -1, 872, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 874, 875, 876, 878, 879, 880, &end # # 54 VAL MGX 54 VAL HB 2.80 (# 1023:25 Unique 2.28, 2.63 A) &rst ixpk= 1023, nxpk= 25, iat= -1, 872, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 874, 875, 876, 878, 879, 880, &end # # 56 VAL MGY 54 VAL HB 2.80 (# 1024:25 Unique 3.06, 4.68 A) &rst ixpk= 1024, nxpk= 25, iat= -1, 872, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 900, 901, 902, 904, 905, 906, &end # # 98 MET HA 98 MET HB+ 2.80 (# 1025:25 Unique 2.37, 2.69 A) &rst ixpk= 1025, nxpk= 25, iat=1528, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1530,1531, &end # # 102 LEU MDX 73 MET HB- 2.80 (# 1026:25 Unique 2.04, 4.33 A) &rst ixpk= 1026, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1591,1592,1593,1595,1596,1597, igr2=1160,1161, &end # # 145 VAL HA 145 VAL HB 3.50 (# 1028:25 Unique 2.56, 2.97 A) &rst ixpk= 1028, nxpk= 25, iat=2262,2264, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 25-2:1029 145 VAL HB 2.80 (# 1029:25 Single Ambig) &rst ixpk= 1029, nxpk= 25, iat= -1,2264, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=2266,2267,2268,2270,2271,2272,2266,2267,2268,2270, 2271,2272, &end # # 0 AMB 25-2:1030 0 AMB 25-1:1030 2.80 (# 1030:25 Double Ambig) &rst ixpk= 1030, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.44, r4= 5.19, igr1=1978,1979,2181,2182, igr2=1975,1976,1975,1976, &end # # 0 AMB 25-2:1031 0 AMB 25-1:1031 3.50 (# 1031:25 Double Ambig) &rst ixpk= 1031, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.67, r4= 7.42, igr1=2186,2187,2188,2190,2191,2192,2186,2187,2188,2190, 2191,2192, igr2=1975,1976,1975,1976, &end # # 0 AMB 25-2:1032 127 ARG HB- 2.80 (# 1032:25 Single Ambig) &rst ixpk= 1032, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1=1978,1979,2181,2182, igr2=1975,1976, &end # # 0 AMB 25-2:1033 127 ARG HB- 3.50 (# 1033:25 Single Ambig) &rst ixpk= 1033, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=2186,2187,2188,2190,2191,2192,2186,2187,2188,2190, 2191,2192, igr2=1975,1976, &end # # 63 VAL HA 63 VAL HB 2.80 (# 1034:25 Unique 2.36, 2.49 A) &rst ixpk= 1034, nxpk= 25, iat=1008,1010, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 25-2:1035 63 VAL HB 2.80 (# 1035:25 Single Ambig) &rst ixpk= 1035, nxpk= 25, iat= -1,1010, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1012,1013,1014,1016,1017,1018,1297,1298,1299,1301, 1302,1303, &end # # 63 VAL MGX 63 VAL HB 2.80 (# 1036:25 Unique 2.22, 2.63 A) &rst ixpk= 1036, nxpk= 25, iat= -1,1010, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1012,1013,1014,1016,1017,1018, &end # # 61 GLN HA 0 AMB 25-1:1037 2.80 (# 1037:25 Single Ambig) &rst ixpk= 1037, nxpk= 25, iat= 977, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr2= 982, 983, 982, 983, &end # # 0 AMB 25-2:1038 0 AMB 25-1:1038 2.80 (# 1038:25 Double Ambig) &rst ixpk= 1038, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1= 979, 980, 979, 980, 979, 980, igr2= 982, 983, 982, 983, 982, 983, &end # # 138 PRO HA 138 PRO HB+ 2.80 (# 1039:25 Unique 2.30, 2.51 A) &rst ixpk= 1039, nxpk= 25, iat=2154, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=2151,2152, &end # # 59 ARG HB- 0 AMB 25-1:1040 2.80 (# 1040:25 Single Ambig) &rst ixpk= 1040, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1= 943, 944, igr2= 982, 983, 982, 983, &end # # 138 PRO HD- 138 PRO HB- 3.50 (# 1042:25 Unique 2.98, 3.70 A) &rst ixpk= 1042, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2145,2146, igr2=2151,2152, &end # # 138 PRO HA 138 PRO HB- 2.80 (# 1043:25 Unique 2.30, 2.51 A) &rst ixpk= 1043, nxpk= 25, iat=2154, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=2151,2152, &end # # 9 ARG HD- 9 ARG HB+ 4.50 (# 1045:25 Unique 2.23, 3.07 A) &rst ixpk= 1045, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 155, 156, igr2= 149, 150, &end # # 62 PRO HA 62 PRO HB- 3.50 (# 1047:25 Unique 2.30, 2.51 A) &rst ixpk= 1047, nxpk= 25, iat=1002, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 999,1000, &end # # 9 ARG HA 9 ARG HB- 3.50 (# 1048:25 Unique 2.41, 2.74 A) &rst ixpk= 1048, nxpk= 25, iat= 147, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 149, 150, &end # # 9 ARG HD+ 9 ARG HB- 4.50 (# 1049:25 Unique 2.23, 3.07 A) &rst ixpk= 1049, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 155, 156, igr2= 149, 150, &end # # 9 ARG HD- 9 ARG HB- 3.50 (# 1050:25 Unique 2.23, 3.07 A) &rst ixpk= 1050, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 155, 156, igr2= 149, 150, &end # # 62 PRO HA 62 PRO HB+ 2.80 (# 1053:25 Unique 2.30, 2.51 A) &rst ixpk= 1053, nxpk= 25, iat=1002, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 999,1000, &end # # 0 AMB 25-2:1054 0 AMB 25-1:1054 3.50 (# 1054:25 Double Ambig) &rst ixpk= 1054, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=1779,1780, 993, 994, igr2=1829,1830,1829,1830, 999,1000, &end # # 0 AMB 25-2:1056 0 AMB 25-1:1056 2.80 (# 1056:25 Double Ambig) &rst ixpk= 1056, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1= 27, 28, 29, 31, 32, 33, 874, 875, 876, 878, 879, 880, igr2= 25, 999,1000, &end # # 0 AMB 25-2:1057 0 AMB 25-1:1057 2.80 (# 1057:25 Double Ambig) &rst ixpk= 1057, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1= 874, 875, 876, 878, 879, 880, 311, 312, 313, igr2= 999,1000, 999,1000, &end # # 0 AMB 25-2:1058 0 AMB 25-1:1058 2.80 (# 1058:25 Double Ambig) &rst ixpk= 1058, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.34, r4= 6.09, igr1= 262, 263, 264, 266, 267, 268, 262, 263, 264, 266, 267, 268, igr2= 999,1000, 999,1000, &end # # 62 PRO HD- 62 PRO HB- 4.50 (# 1059:25 Unique 2.98, 3.70 A) &rst ixpk= 1059, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 993, 994, igr2= 999,1000, &end # # 6 ARG HG+ 6 ARG HB- 3.50 (# 1061:25 Unique 2.21, 2.71 A) &rst ixpk= 1061, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 93, 94, igr2= 90, 91, &end # # 54 VAL MGY 62 PRO HB- 3.50 (# 1062:25 Unique 2.27, 4.44 A) &rst ixpk= 1062, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 874, 875, 876, 878, 879, 880, igr2= 999,1000, &end # # 0 AMB 25-2:1063 62 PRO HB- 2.80 (# 1063:25 Single Ambig) &rst ixpk= 1063, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1= 874, 875, 876, 878, 879, 880, 311, 312, 313, igr2= 999,1000, &end # # 0 AMB 25-2:1064 62 PRO HB- 2.80 (# 1064:25 Single Ambig) &rst ixpk= 1064, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1= 262, 263, 264, 266, 267, 268, 262, 263, 264, 266, 267, 268, igr2= 999,1000, &end # # 100 PRO HA 100 PRO HB+ 2.80 (# 1065:25 Unique 2.30, 2.51 A) &rst ixpk= 1065, nxpk= 25, iat=1563, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1560,1561, &end # # 100 PRO HD- 100 PRO HB+ 3.50 (# 1066:25 Unique 2.98, 3.70 A) &rst ixpk= 1066, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1554,1555, igr2=1560,1561, &end # # 100 PRO HD+ 100 PRO HB+ 4.50 (# 1068:25 Unique 2.98, 3.70 A) &rst ixpk= 1068, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1554,1555, igr2=1560,1561, &end # # 0 AMB 25-2:1069 0 AMB 25-1:1069 3.50 (# 1069:25 Double Ambig) &rst ixpk= 1069, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1= 96, 97, 96, 97, igr2= 90, 91, 90, 91, &end # # 6 ARG HG+ 6 ARG HB+ 3.50 (# 1070:25 Unique 2.21, 2.71 A) &rst ixpk= 1070, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 93, 94, igr2= 90, 91, &end # # 124 VAL HA 124 VAL HB 3.50 (# 1071:25 Unique 3.02, 3.02 A) &rst ixpk= 1071, nxpk= 25, iat=1936,1938, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 25-2:1072 0 AMB 25-1:1072 2.80 (# 1072:25 Double Ambig) &rst ixpk= 1072, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1=1940,1941,1942,1944,1945,1946,1767,1768,1769,1771, 1772,1773, igr2=1938,1765, &end # # 119 LYS HA 0 AMB 25-1:1073 2.80 (# 1073:25 Single Ambig) &rst ixpk= 1073, nxpk= 25, iat=1849, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr2=1851,1852,1851,1852, &end # # 100 PRO HA 100 PRO HB- 2.80 (# 1074:25 Unique 2.30, 2.51 A) &rst ixpk= 1074, nxpk= 25, iat=1563, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1560,1561, &end # # 100 PRO HD+ 100 PRO HB- 3.50 (# 1075:25 Unique 2.98, 3.70 A) &rst ixpk= 1075, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1554,1555, igr2=1560,1561, &end # # 118 LYS HG- 0 AMB 25-1:1077 2.80 (# 1077:25 Single Ambig) &rst ixpk= 1077, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1=1832,1833, igr2=1829,1830,1829,1830, &end # # 118 LYS HA 0 AMB 25-1:1078 2.80 (# 1078:25 Single Ambig) &rst ixpk= 1078, nxpk= 25, iat=1827, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr2=1829,1830,1829,1830, &end # # 0 AMB 25-2:1079 6 ARG HB- 2.80 (# 1079:25 Single Ambig) &rst ixpk= 1079, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1= 96, 97, 96, 97, igr2= 90, 91, &end # # 53 TRP HB+ 66 MET HG+ 4.50 (# 1080:25 Unique 4.46, 5.58 A) &rst ixpk= 1080, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 848, 849, igr2=1056,1057, &end # # 66 MET HB+ 66 MET HG+ 2.80 (# 1082:25 Unique 2.23, 2.63 A) &rst ixpk= 1082, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1053,1054, igr2=1056,1057, &end # # 66 MET ME 66 MET HG+ 3.50 (# 1083:25 Unique 2.15, 3.56 A) &rst ixpk= 1083, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1060,1061,1062, igr2=1056,1057, &end # # 76 LEU MDY 66 MET HG+ 3.50 (# 1085:25 Unique 2.26, 4.58 A) &rst ixpk= 1085, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1204,1205,1206,1208,1209,1210, igr2=1056,1057, &end # # 0 AMB 25-2:1086 0 AMB 25-1:1086 3.50 (# 1086:25 Double Ambig) &rst ixpk= 1086, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.67, r4= 7.42, igr1=1428,1429,1430,1432,1433,1434,1094,1095,1096,1098, 1099,1100, igr2=1056,1057,1056,1057, &end # # 53 TRP HB+ 66 MET HG- 4.50 (# 1087:25 Unique 4.46, 5.58 A) &rst ixpk= 1087, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 848, 849, igr2=1056,1057, &end # # 66 MET HB+ 66 MET HG- 2.80 (# 1089:25 Unique 2.23, 2.63 A) &rst ixpk= 1089, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1053,1054, igr2=1056,1057, &end # # 76 LEU MDY 66 MET HG- 3.50 (# 1092:25 Unique 2.26, 4.58 A) &rst ixpk= 1092, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1204,1205,1206,1208,1209,1210, igr2=1056,1057, &end # # 0 AMB 25-2:1093 66 MET HG- 4.50 (# 1093:25 Single Ambig) &rst ixpk= 1093, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1=1428,1429,1430,1432,1433,1434,1094,1095,1096,1098, 1099,1100, igr2=1056,1057, &end # # 114 VAL MGY 114 VAL HB 2.80 (# 1097:25 Unique 2.23, 2.63 A) &rst ixpk= 1097, nxpk= 25, iat= -1,1765, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1767,1768,1769,1771,1772,1773, &end # # 111 GLU HA 114 VAL HB 2.80 (# 1098:25 Unique 2.39, 2.60 A) &rst ixpk= 1098, nxpk= 25, iat=1721,1765, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 114 VAL HA 114 VAL HB 3.50 (# 1099:25 Unique 3.01, 3.02 A) &rst ixpk= 1099, nxpk= 25, iat=1763,1765, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 116 PHE HA 0 AMB 25-1:1100 2.80 (# 1100:25 Single Ambig) &rst ixpk= 1100, nxpk= 25, iat=1786, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr2=1851,1852,1851,1852, &end # # 100 PRO HD- 100 PRO HB- 2.80 (# 1101:25 Unique 2.98, 3.70 A) &rst ixpk= 1101, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1554,1555, igr2=1560,1561, &end # # 14 GLU HA 17 VAL HB 2.80 (# 1103:25 Unique 2.81, 2.82 A) &rst ixpk= 1103, nxpk= 25, iat= 225, 276, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 25-2:1104 17 VAL HB 2.80 (# 1104:25 Single Ambig) &rst ixpk= 1104, nxpk= 25, iat= -1, 276, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 278, 279, 280, 282, 283, 284, 278, 279, 280, 282, 283, 284, &end # # 80 PRO HA 80 PRO HB- 2.80 (# 1105:25 Unique 2.30, 2.51 A) &rst ixpk= 1105, nxpk= 25, iat=1275, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1272,1273, &end # # 53 TRP HA 53 TRP HB- 3.50 (# 1107:25 Unique 2.41, 2.73 A) &rst ixpk= 1107, nxpk= 25, iat= 846, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 848, 849, &end # # 5 ILE MG2 53 TRP HB- 4.50 (# 1108:25 Unique 2.14, 2.99 A) &rst ixpk= 1108, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 73, 74, 75, igr2= 848, 849, &end # # 0 AMB 25-2:1109 120 VAL HB 2.80 (# 1109:25 Single Ambig) &rst ixpk= 1109, nxpk= 25, iat= -1,1873, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1875,1876,1877,1879,1880,1881,1875,1876,1877,1879, 1880,1881, &end # # 0 AMB 25-2:1110 0 AMB 25-1:1110 2.80 (# 1110:25 Double Ambig) &rst ixpk= 1110, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1275,1871, igr2=1272,1273,1873, &end # # 48 PRO HG- 48 PRO HB+ 2.80 (# 1112:25 Unique 2.32, 2.58 A) &rst ixpk= 1112, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 776, 777, igr2= 779, 780, &end # # 98 MET HA 98 MET HG+ 2.80 (# 1113:25 Unique 2.73, 2.98 A) &rst ixpk= 1113, nxpk= 25, iat=1528, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1533,1534, &end # # 0 AMB 25-2:1114 0 AMB 25-1:1114 2.80 (# 1114:25 Double Ambig) &rst ixpk= 1114, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 782,1381, igr2= 779, 780,1442, &end # # 13 GLY HA- 48 PRO HB+ 3.50 (# 1115:25 Unique 1.93, 3.41 A) &rst ixpk= 1115, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 218, 219, igr2= 779, 780, &end # # 48 PRO HD- 48 PRO HB+ 4.50 (# 1116:25 Unique 2.98, 3.70 A) &rst ixpk= 1116, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 773, 774, igr2= 779, 780, &end # # 49 GLU HG- 48 PRO HB+ 2.80 (# 1117:25 Unique 2.94, 4.39 A) &rst ixpk= 1117, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 793, 794, igr2= 779, 780, &end # # 0 AMB 25-2:1118 0 AMB 25-1:1118 2.80 (# 1118:25 Double Ambig) &rst ixpk= 1118, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1440,1488, igr2=1442,1533,1534, &end # # 92 VAL MGX 92 VAL HB 2.80 (# 1119:25 Unique 2.31, 2.63 A) &rst ixpk= 1119, nxpk= 25, iat= -1,1442, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1444,1445,1446,1448,1449,1450, &end # # 92 VAL MGY 92 VAL HB 2.80 (# 1120:25 Unique 2.31, 2.63 A) &rst ixpk= 1120, nxpk= 25, iat= -1,1442, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1444,1445,1446,1448,1449,1450, &end # # 90 VAL HA 90 VAL HB 3.50 (# 1121:25 Unique 3.02, 3.02 A) &rst ixpk= 1121, nxpk= 25, iat=1405,1407, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 87 VAL HA 90 VAL HB 2.80 (# 1122:25 Unique 2.39, 2.47 A) &rst ixpk= 1122, nxpk= 25, iat=1358,1407, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 98 MET HA 98 MET HG- 3.50 (# 1124:25 Unique 2.73, 2.98 A) &rst ixpk= 1124, nxpk= 25, iat=1528, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1533,1534, &end # # 87 VAL MGY 87 VAL HB 2.80 (# 1126:25 Unique 2.22, 2.63 A) &rst ixpk= 1126, nxpk= 25, iat= -1,1360, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1362,1363,1364,1366,1367,1368, &end # # 78 ILE MD1 87 VAL HB 3.50 (# 1127:25 Unique 2.89, 3.93 A) &rst ixpk= 1127, nxpk= 25, iat= -1,1360, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1247,1248,1249, &end # # 108 GLU HA 108 GLU HB+ 3.50 (# 1128:25 Unique 2.27, 2.82 A) &rst ixpk= 1128, nxpk= 25, iat=1675, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1677,1678, &end # # 0 AMB 25-2:1129 87 VAL HB 2.80 (# 1129:25 Single Ambig) &rst ixpk= 1129, nxpk= 25, iat= -1,1360, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1297,1298,1299,1301,1302,1303,1362,1363,1364,1366, 1367,1368, &end # # 48 PRO HA 48 PRO HB- 2.80 (# 1131:25 Unique 2.30, 2.51 A) &rst ixpk= 1131, nxpk= 25, iat= 782, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 779, 780, &end # # 48 PRO HD- 48 PRO HB- 3.50 (# 1132:25 Unique 2.98, 3.70 A) &rst ixpk= 1132, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 773, 774, igr2= 779, 780, &end # # 0 AMB 25-2:1134 108 GLU HB- 3.50 (# 1134:25 Single Ambig) &rst ixpk= 1134, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=2186,2187,2188,2190,2191,2192,2186,2187,2188,2190, 2191,2192, igr2=1677,1678, &end # # 66 MET ME 0 AMB 25-1:1135 3.50 (# 1135:25 Single Ambig) &rst ixpk= 1135, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1060,1061,1062, igr2=1473,1474, 848, 849, &end # # 94 HIS HA 94 HIS HB- 3.50 (# 1137:25 Unique 2.76, 2.85 A) &rst ixpk= 1137, nxpk= 25, iat=1471, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1473,1474, &end # # 91 LEU HA 94 HIS HB- 4.50 (# 1138:25 Unique 2.89, 3.51 A) &rst ixpk= 1138, nxpk= 25, iat=1421, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1473,1474, &end # # 5 ILE MD1 94 HIS HB- 3.50 (# 1139:25 Unique 3.71, 5.15 A) &rst ixpk= 1139, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 80, 81, 82, igr2=1473,1474, &end # # 82 VAL HA 82 VAL HB 2.80 (# 1140:25 Unique 2.47, 2.55 A) &rst ixpk= 1140, nxpk= 25, iat=1293,1295, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 85 CYS HB- 82 VAL HB 3.50 (# 1141:25 Unique 2.26, 3.17 A) &rst ixpk= 1141, nxpk= 25, iat= -1,1295, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1342,1343, &end # # 0 AMB 25-2:1142 82 VAL HB 2.80 (# 1142:25 Single Ambig) &rst ixpk= 1142, nxpk= 25, iat= -1,1295, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1362,1363,1364,1366,1367,1368,1297,1298,1299,1301, 1302,1303, &end # # 108 GLU HA 108 GLU HB- 2.80 (# 1144:25 Unique 2.27, 2.82 A) &rst ixpk= 1144, nxpk= 25, iat=1675, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1677,1678, &end # # 0 AMB 25-2:1146 43 VAL HB 2.80 (# 1146:25 Single Ambig) &rst ixpk= 1146, nxpk= 25, iat= -1, 686, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 638, 684, &end # # 47 LEU MDY 43 VAL HB 4.50 (# 1147:25 Unique 4.21, 6.31 A) &rst ixpk= 1147, nxpk= 25, iat= -1, 686, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 762, 763, 764, 766, 767, 768, &end # # 43 VAL MGY 43 VAL HB 2.80 (# 1148:25 Unique 2.22, 2.63 A) &rst ixpk= 1148, nxpk= 25, iat= -1, 686, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 688, 689, 690, 692, 693, 694, &end # # 43 VAL MGX 43 VAL HB 2.80 (# 1149:25 Unique 2.22, 2.63 A) &rst ixpk= 1149, nxpk= 25, iat= -1, 686, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 688, 689, 690, 692, 693, 694, &end # # 0 AMB 25-2:1151 0 AMB 25-1:1151 3.50 (# 1151:25 Double Ambig) &rst ixpk= 1151, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 8, 9, 928, 929, 928, 929, igr2= 11, 12, 11, 12, 11, 12, &end # # 1 MET HB- 1 MET HG+ 4.50 (# 1152:25 Unique 2.22, 2.72 A) &rst ixpk= 1152, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 8, 9, igr2= 11, 12, &end # # 0 AMB 25-2:1154 1 MET HG- 2.80 (# 1154:25 Single Ambig) &rst ixpk= 1154, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 8, 9, 928, 929, 928, 929, igr2= 11, 12, &end # # 1 MET HB- 1 MET HG- 3.50 (# 1155:25 Unique 2.22, 2.72 A) &rst ixpk= 1155, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 8, 9, igr2= 11, 12, &end # # 22 ARG HA 22 ARG HB- 3.50 (# 1159:25 Unique 2.26, 2.72 A) &rst ixpk= 1159, nxpk= 25, iat= 354, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 356, 357, &end # # 24 VAL MGX 24 VAL HB 2.80 (# 1160:25 Unique 2.22, 2.63 A) &rst ixpk= 1160, nxpk= 25, iat= -1, 391, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 393, 394, 395, 397, 398, 399, &end # # 49 GLU HA 49 GLU HB+ 2.80 (# 1162:25 Unique 2.37, 2.70 A) &rst ixpk= 1162, nxpk= 25, iat= 788, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 790, 791, &end # # 49 GLU HA 49 GLU HB- 2.80 (# 1165:25 Unique 2.37, 2.70 A) &rst ixpk= 1165, nxpk= 25, iat= 788, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 790, 791, &end # # 38 GLU HA 38 GLU HB+ 2.80 (# 1168:25 Unique 2.47, 2.81 A) &rst ixpk= 1168, nxpk= 25, iat= 604, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 606, 607, &end # # 38 GLU HA 38 GLU HB- 2.80 (# 1170:25 Unique 2.47, 2.81 A) &rst ixpk= 1170, nxpk= 25, iat= 604, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 606, 607, &end # # 0 AMB 25-2:1171 0 AMB 25-1:1171 2.80 (# 1171:25 Double Ambig) &rst ixpk= 1171, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1=1317,1318,1317,1318,1317,1318, igr2=1311,1312,1311,1312,1311,1312, &end # # 0 AMB 25-2:1172 83 ARG HB- 2.80 (# 1172:25 Single Ambig) &rst ixpk= 1172, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1=1314,1315,1314,1315, igr2=1311,1312, &end # # 0 AMB 25-2:1173 0 AMB 25-1:1173 2.80 (# 1173:25 Double Ambig) &rst ixpk= 1173, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.15, r4= 6.90, igr1= 278, 279, 280, 282, 283, 284, 278, 279, 280, 282, 283, 284, 117, 118, igr2= 705, 706, 705, 706, 705, 706, 114, 115, &end # # 44 ARG HA 0 AMB 25-1:1174 3.50 (# 1174:25 Single Ambig) &rst ixpk= 1174, nxpk= 25, iat= 700, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr2= 705, 706, 705, 706, &end # # 0 AMB 25-2:1175 0 AMB 25-1:1175 2.80 (# 1175:25 Double Ambig) &rst ixpk= 1175, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1= 708, 709, 708, 709, 708, 709, igr2= 705, 706, 705, 706, 705, 706, &end # # 38 GLU HG+ 38 GLU HB- 2.80 (# 1177:25 Unique 2.23, 2.64 A) &rst ixpk= 1177, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 609, 610, igr2= 606, 607, &end # # 38 GLU HA 38 GLU HB- 2.80 (# 1178:25 Unique 2.47, 2.81 A) &rst ixpk= 1178, nxpk= 25, iat= 604, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 606, 607, &end # # 110 ASN HA 0 AMB 25-1:1181 4.50 (# 1181:25 Single Ambig) &rst ixpk= 1181, nxpk= 25, iat=1707, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr2=1723,1724,1723,1724, &end # # 111 GLU HA 0 AMB 25-1:1182 2.80 (# 1182:25 Single Ambig) &rst ixpk= 1182, nxpk= 25, iat=1721, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr2=1723,1724,1723,1724, &end # # 19 ILE HA 19 ILE HG1+ 4.50 (# 1183:25 Unique 2.28, 2.64 A) &rst ixpk= 1183, nxpk= 25, iat= 300, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 308, 309, &end # # 19 ILE MD1 19 ILE HG1+ 2.80 (# 1185:25 Unique 2.20, 2.62 A) &rst ixpk= 1185, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 311, 312, 313, igr2= 308, 309, &end # # 0 AMB 25-2:1186 0 AMB 25-1:1186 2.80 (# 1186:25 Double Ambig) &rst ixpk= 1186, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1=1389,1390,1389,1390,1389,1390, igr2=1383,1384,1383,1384,1383,1384, &end # # 0 AMB 25-2:1187 0 AMB 25-1:1187 2.80 (# 1187:25 Double Ambig) &rst ixpk= 1187, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1=1309,2008, igr2=1311,1312,2010,2011, &end # # 7 ARG HG+ 7 ARG HB+ 2.80 (# 1190:25 Unique 2.22, 2.65 A) &rst ixpk= 1190, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 117, 118, igr2= 114, 115, &end # # 7 ARG HG- 7 ARG HB+ 2.80 (# 1191:25 Unique 2.22, 2.65 A) &rst ixpk= 1191, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 117, 118, igr2= 114, 115, &end # # 44 ARG HA 44 ARG HB- 3.50 (# 1192:25 Unique 2.47, 2.80 A) &rst ixpk= 1192, nxpk= 25, iat= 700, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 702, 703, &end # # 0 AMB 25-2:1193 0 AMB 25-1:1193 2.80 (# 1193:25 Double Ambig) &rst ixpk= 1193, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1= 708, 709, 708, 709, 708, 709, igr2= 702, 703, 702, 703, 702, 703, &end # # 0 AMB 25-2:1194 44 ARG HB- 2.80 (# 1194:25 Single Ambig) &rst ixpk= 1194, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1= 278, 279, 280, 282, 283, 284, 278, 279, 280, 282, 283, 284, igr2= 702, 703, &end # # 12 GLU HA 12 GLU HB+ 2.80 (# 1195:25 Unique 2.34, 2.49 A) &rst ixpk= 1195, nxpk= 25, iat= 203, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 205, 206, &end # # 59 ARG HA 59 ARG HB+ 2.80 (# 1197:25 Unique 2.34, 2.74 A) &rst ixpk= 1197, nxpk= 25, iat= 941, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 943, 944, &end # # 0 AMB 25-2:1198 0 AMB 25-1:1198 3.50 (# 1198:25 Double Ambig) &rst ixpk= 1198, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1= 949, 950, 949, 950, igr2= 943, 944, 943, 944, &end # # 89 ARG HA 0 AMB 25-1:1200 2.80 (# 1200:25 Single Ambig) &rst ixpk= 1200, nxpk= 25, iat=1381, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr2=1383,1384,1383,1384, &end # # 12 GLU HA 12 GLU HB- 2.80 (# 1202:25 Unique 2.34, 2.49 A) &rst ixpk= 1202, nxpk= 25, iat= 203, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 205, 206, &end # # 0 AMB 25-2:1203 118 LYS HD- 2.80 (# 1203:25 Single Ambig) &rst ixpk= 1203, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1=1829,1830,1829,1830, igr2=1835,1836, &end # # 118 LYS HE- 118 LYS HD- 3.50 (# 1204:25 Unique 2.26, 2.58 A) &rst ixpk= 1204, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1838,1839, igr2=1835,1836, &end # # 109 GLN HG- 109 GLN HB+ 2.80 (# 1206:25 Unique 2.21, 2.70 A) &rst ixpk= 1206, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1695,1696, igr2=1692,1693, &end # # 109 GLN HA 109 GLN HB+ 2.80 (# 1207:25 Unique 2.41, 2.77 A) &rst ixpk= 1207, nxpk= 25, iat=1690, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1692,1693, &end # # 0 AMB 25-2:1208 0 AMB 25-1:1208 2.80 (# 1208:25 Double Ambig) &rst ixpk= 1208, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.44, r4= 5.19, igr1=1695,1696,1663,1664, igr2=1692,1693,1692,1693, &end # # 19 ILE MD1 19 ILE HG1- 2.80 (# 1210:25 Unique 2.20, 2.62 A) &rst ixpk= 1210, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 311, 312, 313, igr2= 308, 309, &end # # 0 AMB 25-2:1212 109 GLN HB- 4.50 (# 1212:25 Single Ambig) &rst ixpk= 1212, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1695,1696,1663,1664, igr2=1692,1693, &end # # 119 LYS HA 119 LYS HD- 3.50 (# 1214:25 Unique 1.99, 3.26 A) &rst ixpk= 1214, nxpk= 25, iat=1849, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1857,1858, &end # # 119 LYS HE- 119 LYS HD- 2.80 (# 1215:25 Unique 2.24, 2.70 A) &rst ixpk= 1215, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1860,1861, igr2=1857,1858, &end # # 119 LYS HG+ 119 LYS HD- 2.80 (# 1216:25 Unique 2.26, 2.68 A) &rst ixpk= 1216, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1854,1855, igr2=1857,1858, &end # # 123 LYS HA 123 LYS HD- 3.50 (# 1217:25 Unique 3.65, 4.18 A) &rst ixpk= 1217, nxpk= 25, iat=1914, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1922,1923, &end # # 123 LYS HG- 123 LYS HD- 2.80 (# 1218:25 Unique 2.22, 2.70 A) &rst ixpk= 1218, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1919,1920, igr2=1922,1923, &end # # 0 AMB 25-2:1219 123 LYS HD- 2.80 (# 1219:25 Single Ambig) &rst ixpk= 1219, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1=2266,2267,2268,2270,2271,2272,2266,2267,2268,2270, 2271,2272, igr2=1922,1923, &end # # 109 GLN HG- 109 GLN HB- 7.00 (# 1222:25 Unique 2.21, 2.70 A) &rst ixpk= 1222, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.82, r4= 9.57, igr1=1695,1696, igr2=1692,1693, &end # # 15 GLU HA 15 GLU HB+ 2.80 (# 1229:25 Unique 2.45, 2.77 A) &rst ixpk= 1229, nxpk= 25, iat= 240, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 242, 243, &end # # 34 GLU HA 34 GLU HB- 2.80 (# 1230:25 Unique 2.41, 2.79 A) &rst ixpk= 1230, nxpk= 25, iat= 530, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 532, 533, &end # # 61 GLN HA 0 AMB 25-1:1231 2.80 (# 1231:25 Single Ambig) &rst ixpk= 1231, nxpk= 25, iat= 977, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr2= 979, 980, 979, 980, &end # # 71 GLN HA 71 GLN HB- 2.80 (# 1232:25 Unique 2.37, 2.73 A) &rst ixpk= 1232, nxpk= 25, iat=1124, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1126,1127, &end # # 123 LYS HE- 123 LYS HD- 2.80 (# 1234:25 Unique 2.31, 2.66 A) &rst ixpk= 1234, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1925,1926, igr2=1922,1923, &end # # 0 AMB 25-2:1236 85 CYS HB- 3.50 (# 1236:25 Single Ambig) &rst ixpk= 1236, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1293,1340, igr2=1342,1343, &end # # 0 AMB 25-2:1238 85 CYS HB- 3.50 (# 1238:25 Single Ambig) &rst ixpk= 1238, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=1362,1363,1364,1366,1367,1368,1297,1298,1299,1301, 1302,1303, igr2=1342,1343, &end # # 71 GLN HA 71 GLN HB+ 2.80 (# 1239:25 Unique 2.37, 2.73 A) &rst ixpk= 1239, nxpk= 25, iat=1124, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1126,1127, &end # # 71 GLN HG- 71 GLN HB+ 2.80 (# 1240:25 Unique 2.31, 2.72 A) &rst ixpk= 1240, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1129,1130, igr2=1126,1127, &end # # 99 ALA MB 71 GLN HB+ 3.50 (# 1241:25 Unique 2.00, 4.04 A) &rst ixpk= 1241, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1547,1548,1549, igr2=1126,1127, &end # # 40 GLU HA 0 AMB 25-1:1244 2.80 (# 1244:25 Single Ambig) &rst ixpk= 1244, nxpk= 25, iat= 638, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr2= 640, 641, 640, 641, &end # # 0 AMB 25-2:1245 0 AMB 25-1:1245 2.80 (# 1245:25 Double Ambig) &rst ixpk= 1245, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1= 520,1736, 530, igr2= 568, 569,1738,1739,1738,1739, 532, 533, &end # # 0 AMB 25-2:1246 0 AMB 25-1:1246 2.80 (# 1246:25 Double Ambig) &rst ixpk= 1246, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1=1456,1405, igr2=1458,1459,1458,1459, &end # # 0 AMB 25-2:1247 0 AMB 25-1:1247 2.80 (# 1247:25 Double Ambig) &rst ixpk= 1247, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.44, r4= 5.19, igr1=1741,1742,1741,1742, igr2=1738,1739,1738,1739, &end # # 0 AMB 25-2:1248 0 AMB 25-1:1248 4.50 (# 1248:25 Double Ambig) &rst ixpk= 1248, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.93, r4= 8.68, igr1= 492, 493, 431, 432, 433, igr2= 568, 569,1738,1739,1738,1739, &end # # 14 GLU HA 0 AMB 25-1:1249 2.80 (# 1249:25 Single Ambig) &rst ixpk= 1249, nxpk= 25, iat= 225, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr2= 227, 228, 227, 228, &end # # 0 AMB 25-2:1250 0 AMB 25-1:1250 2.80 (# 1250:25 Double Ambig) &rst ixpk= 1250, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1= 993, 994,1456,1405, igr2= 979, 980, 979, 980,1458,1459, &end # # 2 VAL MGY 0 AMB 25-1:1253 4.50 (# 1253:25 Single Ambig) &rst ixpk= 1253, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1= 27, 28, 29, 31, 32, 33, igr2= 928, 929, 928, 929, &end # # 48 PRO HD+ 48 PRO HG+ 2.80 (# 1254:25 Unique 2.30, 2.58 A) &rst ixpk= 1254, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 773, 774, igr2= 776, 777, &end # # 48 PRO HD- 48 PRO HG+ 2.80 (# 1255:25 Unique 2.30, 2.58 A) &rst ixpk= 1255, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 773, 774, igr2= 776, 777, &end # # 48 PRO HA 48 PRO HG- 3.50 (# 1257:25 Unique 3.85, 3.94 A) &rst ixpk= 1257, nxpk= 25, iat= 782, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 776, 777, &end # # 48 PRO HD+ 48 PRO HG- 3.50 (# 1258:25 Unique 2.30, 2.58 A) &rst ixpk= 1258, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 773, 774, igr2= 776, 777, &end # # 48 PRO HB+ 48 PRO HG- 2.80 (# 1259:25 Unique 2.32, 2.58 A) &rst ixpk= 1259, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 779, 780, igr2= 776, 777, &end # # 76 LEU MDY 76 LEU HG 2.80 (# 1261:25 Unique 2.25, 2.63 A) &rst ixpk= 1261, nxpk= 25, iat= -1,1202, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1204,1205,1206,1208,1209,1210, &end # # 76 LEU MDX 76 LEU HG 2.80 (# 1262:25 Unique 2.25, 2.63 A) &rst ixpk= 1262, nxpk= 25, iat= -1,1202, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1204,1205,1206,1208,1209,1210, &end # # 0 AMB 25-2:1264 20 TRP HB- 2.80 (# 1264:25 Single Ambig) &rst ixpk= 1264, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 319, 274, igr2= 321, 322, &end # # 89 ARG HA 89 ARG HG- 2.80 (# 1267:25 Unique 2.07, 2.77 A) &rst ixpk= 1267, nxpk= 25, iat=1381, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1386,1387, &end # # 76 LEU HA 76 LEU HG 3.50 (# 1268:25 Unique 2.41, 2.53 A) &rst ixpk= 1268, nxpk= 25, iat=1197,1202, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 76 LEU HB+ 76 LEU HG 3.50 (# 1269:25 Unique 2.39, 2.78 A) &rst ixpk= 1269, nxpk= 25, iat= -1,1202, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1199,1200, &end # # 0 AMB 25-2:1270 76 LEU HG 2.80 (# 1270:25 Single Ambig) &rst ixpk= 1270, nxpk= 25, iat= -1,1202, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1199,1200,1423,1424, &end # # 0 AMB 25-2:1271 0 AMB 25-1:1271 2.80 (# 1271:25 Double Ambig) &rst ixpk= 1271, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1= 821,1569, igr2= 818, 819,1571,1572, &end # # 0 AMB 25-2:1272 0 AMB 25-1:1272 3.50 (# 1272:25 Double Ambig) &rst ixpk= 1272, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 311, 312, 313, 874, 875, 876, 878, 879, 880, igr2= 996, 997, 996, 997, &end # # 51 PRO HA 51 PRO HB- 2.80 (# 1273:25 Unique 2.30, 2.51 A) &rst ixpk= 1273, nxpk= 25, iat= 821, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 818, 819, &end # # 133 LEU MDX 133 LEU HG 2.80 (# 1274:25 Unique 2.22, 2.63 A) &rst ixpk= 1274, nxpk= 25, iat= -1,2068, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=2070,2071,2072,2074,2075,2076, &end # # 9 ARG HA 0 AMB 25-1:1275 2.80 (# 1275:25 Single Ambig) &rst ixpk= 1275, nxpk= 25, iat= 147, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr2= 152, 153, 152, 153, &end # # 0 AMB 25-2:1276 0 AMB 25-1:1276 2.80 (# 1276:25 Double Ambig) &rst ixpk= 1276, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.44, r4= 5.19, igr1= 149, 150, 149, 150, igr2= 152, 153, 152, 153, &end # # 102 LEU HB+ 102 LEU MDY 2.80 (# 1277:25 Unique 1.96, 3.21 A) &rst ixpk= 1277, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1586,1587, igr2=1591,1592,1593,1595,1596,1597, &end # # 96 LEU HG 102 LEU MDY 3.50 (# 1278:25 Unique 2.10, 4.23 A) &rst ixpk= 1278, nxpk= 25, iat=1503, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1591,1592,1593,1595,1596,1597, &end # # 0 AMB 25-2:1279 102 LEU MDY 2.80 (# 1279:25 Single Ambig) &rst ixpk= 1279, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.71, r4= 6.46, igr1=1505,1506,1507,1509,1510,1511,1505,1506,1507,1509, 1510,1511, igr2=1591,1592,1593,1595,1596,1597, &end # # 136 PRO HA 136 PRO HB+ 3.50 (# 1280:25 Unique 2.30, 2.51 A) &rst ixpk= 1280, nxpk= 25, iat=2119, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2116,2117, &end # # 136 PRO HG+ 136 PRO HB+ 2.80 (# 1281:25 Unique 2.32, 2.58 A) &rst ixpk= 1281, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=2113,2114, igr2=2116,2117, &end # # 0 AMB 25-2:1282 0 AMB 25-1:1282 2.80 (# 1282:25 Double Ambig) &rst ixpk= 1282, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.44, r4= 5.19, igr1= 812, 813, 812, 813, igr2= 815, 816, 815, 816, &end # # 51 PRO HD- 0 AMB 25-1:1283 2.80 (# 1283:25 Single Ambig) &rst ixpk= 1283, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1= 812, 813, igr2= 815, 816, 815, 816, &end # # 0 AMB 25-2:1284 0 AMB 25-1:1284 3.50 (# 1284:25 Double Ambig) &rst ixpk= 1284, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.14, r4= 7.89, igr1=1075,1076,1077,1079,1080,1081,1075,1076,1077,1079, 1080,1081, igr2= 815, 816, 815, 816, 815, 816, &end # # 62 PRO HA 62 PRO HG+ 3.50 (# 1285:25 Unique 3.85, 3.94 A) &rst ixpk= 1285, nxpk= 25, iat=1002, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 996, 997, &end # # 62 PRO HD- 62 PRO HG+ 2.80 (# 1286:25 Unique 2.30, 2.58 A) &rst ixpk= 1286, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 993, 994, igr2= 996, 997, &end # # 0 AMB 25-2:1288 0 AMB 25-1:1288 4.50 (# 1288:25 Double Ambig) &rst ixpk= 1288, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.42, r4=10.17, igr1= 874, 875, 876, 878, 879, 880,1012,1013,1014,1016, 1017,1018, 308, 309, igr2= 996, 997, 996, 997, 996, 997, &end # # 0 AMB 25-2:1289 0 AMB 25-1:1289 3.50 (# 1289:25 Double Ambig) &rst ixpk= 1289, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.01, r4= 8.76, igr1= 262, 263, 264, 266, 267, 268, 262, 263, 264, 266, 267, 268,2027,2028,2029,2031,2032,2033, igr2= 996, 997, 996, 997,2116,2117,2148,2149, &end # # 0 AMB 25-2:1290 138 PRO HG- 2.80 (# 1290:25 Single Ambig) &rst ixpk= 1290, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=2008,2154, igr2=2148,2149, &end # # 79 ASP HA 0 AMB 25-1:1291 4.50 (# 1291:25 Single Ambig) &rst ixpk= 1291, nxpk= 25, iat=1255, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr2=1269,1270,1269,1270, &end # # 62 PRO HD+ 62 PRO HG- 2.80 (# 1292:25 Unique 2.30, 2.58 A) &rst ixpk= 1292, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 993, 994, igr2= 996, 997, &end # # 62 PRO HD- 62 PRO HG- 2.80 (# 1293:25 Unique 2.30, 2.58 A) &rst ixpk= 1293, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 993, 994, igr2= 996, 997, &end # # 0 AMB 25-2:1294 62 PRO HG- 4.50 (# 1294:25 Single Ambig) &rst ixpk= 1294, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1= 311, 312, 313, 874, 875, 876, 878, 879, 880, igr2= 996, 997, &end # # 0 AMB 25-2:1295 62 PRO HG- 2.80 (# 1295:25 Single Ambig) &rst ixpk= 1295, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1= 262, 263, 264, 266, 267, 268, 262, 263, 264, 266, 267, 268, igr2= 996, 997, &end # # 0 AMB 25-2:1296 0 AMB 25-1:1296 2.80 (# 1296:25 Double Ambig) &rst ixpk= 1296, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.44, r4= 5.19, igr1=1383,1384,1383,1384, igr2=1386,1387,1386,1387, &end # # 0 AMB 25-2:1297 0 AMB 25-1:1297 2.80 (# 1297:25 Double Ambig) &rst ixpk= 1297, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=2063,2119, igr2=2068,2113,2114, &end # # 0 AMB 25-2:1298 0 AMB 25-1:1298 2.80 (# 1298:25 Double Ambig) &rst ixpk= 1298, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=2116,2117,2065,2066, igr2=2113,2114,2068, &end # # 133 LEU MDY 133 LEU HG 2.80 (# 1299:25 Unique 2.22, 2.63 A) &rst ixpk= 1299, nxpk= 25, iat= -1,2068, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=2070,2071,2072,2074,2075,2076, &end # # 0 AMB 25-2:1300 0 AMB 25-1:1300 2.80 (# 1300:25 Double Ambig) &rst ixpk= 1300, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1=1383,1384,1383,1384,1089,1090, igr2=1386,1387,1092, &end # # 0 AMB 25-2:1301 0 AMB 25-1:1301 2.80 (# 1301:25 Double Ambig) &rst ixpk= 1301, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1=1094,1095,1096,1098,1099,1100,1875,1876,1877,1879, 1880,1881, igr2=1092,1386,1387, &end # # 59 ARG HA 0 AMB 25-1:1302 2.80 (# 1302:25 Single Ambig) &rst ixpk= 1302, nxpk= 25, iat= 941, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr2= 946, 947, 946, 947, &end # # 0 AMB 25-2:1303 0 AMB 25-1:1303 2.80 (# 1303:25 Double Ambig) &rst ixpk= 1303, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1= 949, 950, 949, 950, 949, 950, igr2= 946, 947, 946, 947, 946, 947, &end # # 0 AMB 25-2:1304 0 AMB 25-1:1304 4.50 (# 1304:25 Double Ambig) &rst ixpk= 1304, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.14, r4= 7.89, igr1=2100,2101,2100,2101, igr2=2097,2098,2097,2098, &end # # 0 AMB 25-2:1305 135 LYS HD- 3.50 (# 1305:25 Single Ambig) &rst ixpk= 1305, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=2100,2101,2100,2101, igr2=2097,2098, &end # # 136 PRO HG- 136 PRO HB+ 2.80 (# 1307:25 Unique 2.32, 2.58 A) &rst ixpk= 1307, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=2113,2114, igr2=2116,2117, &end # # 100 PRO HA 0 AMB 25-1:1308 3.50 (# 1308:25 Single Ambig) &rst ixpk= 1308, nxpk= 25, iat=1563, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr2=1557,1558,1557,1558, &end # # 100 PRO HD+ 100 PRO HG+ 2.80 (# 1309:25 Unique 2.30, 2.58 A) &rst ixpk= 1309, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1554,1555, igr2=1557,1558, &end # # 136 PRO HD- 136 PRO HB- 3.50 (# 1310:25 Unique 2.98, 3.70 A) &rst ixpk= 1310, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2110,2111, igr2=2116,2117, &end # # 91 LEU HA 91 LEU HG 4.50 (# 1312:25 Unique 2.71, 2.78 A) &rst ixpk= 1312, nxpk= 25, iat=1421,1426, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 91 LEU MDX 91 LEU HG 2.80 (# 1313:25 Unique 2.21, 2.63 A) &rst ixpk= 1313, nxpk= 25, iat= -1,1426, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1428,1429,1430,1432,1433,1434, &end # # 91 LEU MDY 91 LEU HG 2.80 (# 1314:25 Unique 2.21, 2.63 A) &rst ixpk= 1314, nxpk= 25, iat= -1,1426, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1428,1429,1430,1432,1433,1434, &end # # 136 PRO HD+ 136 PRO HG- 4.50 (# 1315:25 Unique 2.30, 2.58 A) &rst ixpk= 1315, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2110,2111, igr2=2113,2114, &end # # 136 PRO HB+ 136 PRO HG- 2.80 (# 1316:25 Unique 2.32, 2.58 A) &rst ixpk= 1316, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=2116,2117, igr2=2113,2114, &end # # 21 CYS HA 21 CYS HB- 2.80 (# 1318:25 Unique 2.48, 2.78 A) &rst ixpk= 1318, nxpk= 25, iat= 343, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 345, 346, &end # # 100 PRO HD- 100 PRO HG+ 2.80 (# 1320:25 Unique 2.30, 2.58 A) &rst ixpk= 1320, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1554,1555, igr2=1557,1558, &end # # 136 PRO HG- 136 PRO HB- 2.80 (# 1321:25 Unique 2.32, 2.58 A) &rst ixpk= 1321, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=2113,2114, igr2=2116,2117, &end # # 36 ARG HD- 0 AMB 25-1:1322 4.50 (# 1322:25 Single Ambig) &rst ixpk= 1322, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 574, 575, igr2= 571, 572, 571, 572, &end # # 136 PRO HB- 136 PRO HG- 2.80 (# 1323:25 Unique 2.32, 2.58 A) &rst ixpk= 1323, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=2116,2117, igr2=2113,2114, &end # # 39 LEU HA 42 LEU HG 4.50 (# 1333:25 Unique 2.74, 2.85 A) &rst ixpk= 1333, nxpk= 25, iat= 619, 670, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 25-2:1334 0 AMB 25-1:1334 2.80 (# 1334:25 Double Ambig) &rst ixpk= 1334, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1309, 520, igr2=1314,1315,1314,1315, 571, 572, &end # # 0 AMB 25-2:1335 0 AMB 25-1:1335 2.80 (# 1335:25 Double Ambig) &rst ixpk= 1335, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.61, r4= 5.36, igr1=1311,1312, 667, 668, igr2=1314,1315,1314,1315, 670, &end # # 80 PRO HA 0 AMB 25-1:1336 3.50 (# 1336:25 Single Ambig) &rst ixpk= 1336, nxpk= 25, iat=1275, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr2=1314,1315,1314,1315, &end # # 0 AMB 25-2:1337 0 AMB 25-1:1337 2.80 (# 1337:25 Double Ambig) &rst ixpk= 1337, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1=1317,1318,1317,1318,1317,1318, igr2=1314,1315,1314,1315,1314,1315, &end # # 108 GLU HA 140 LEU HG 4.50 (# 1339:25 Unique 3.24, 3.45 A) &rst ixpk= 1339, nxpk= 25, iat=1675,2184, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 25-2:1340 140 LEU HG 2.80 (# 1340:25 Single Ambig) &rst ixpk= 1340, nxpk= 25, iat= -1,2184, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=2186,2187,2188,2190,2191,2192,2186,2187,2188,2190, 2191,2192, &end # # 7 ARG HA 7 ARG HG+ 4.50 (# 1341:25 Unique 2.64, 3.22 A) &rst ixpk= 1341, nxpk= 25, iat= 112, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 117, 118, &end # # 7 ARG HD+ 7 ARG HG+ 2.80 (# 1342:25 Unique 2.22, 2.62 A) &rst ixpk= 1342, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 120, 121, igr2= 117, 118, &end # # 0 AMB 25-2:1343 0 AMB 25-1:1343 2.80 (# 1343:25 Double Ambig) &rst ixpk= 1343, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 114, 115, 41, igr2= 117, 118, 47, 48, &end # # 3 ILE MD1 3 ILE HG1- 2.80 (# 1345:25 Unique 2.20, 2.62 A) &rst ixpk= 1345, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 50, 51, 52, igr2= 47, 48, &end # # 5 ILE MD1 5 ILE HG1- 2.80 (# 1348:25 Unique 2.20, 2.62 A) &rst ixpk= 1348, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 80, 81, 82, igr2= 77, 78, &end # # 5 ILE MG2 5 ILE HG1- 3.50 (# 1349:25 Unique 2.40, 3.49 A) &rst ixpk= 1349, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 73, 74, 75, igr2= 77, 78, &end # # 78 ILE MD1 78 ILE HG1- 2.80 (# 1351:25 Unique 2.22, 2.62 A) &rst ixpk= 1351, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1247,1248,1249, igr2=1244,1245, &end # # 5 ILE MG2 5 ILE HG1+ 3.50 (# 1353:25 Unique 2.40, 3.49 A) &rst ixpk= 1353, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 73, 74, 75, igr2= 77, 78, &end # # 7 ARG HA 7 ARG HG- 2.80 (# 1354:25 Unique 2.64, 3.22 A) &rst ixpk= 1354, nxpk= 25, iat= 112, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 117, 118, &end # # 7 ARG HD- 7 ARG HG- 2.80 (# 1355:25 Unique 2.22, 2.62 A) &rst ixpk= 1355, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 120, 121, igr2= 117, 118, &end # # 78 ILE HB 78 ILE HG1+ 2.80 (# 1356:25 Unique 2.41, 2.73 A) &rst ixpk= 1356, nxpk= 25, iat=1238, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1244,1245, &end # # 78 ILE MD1 78 ILE HG1+ 2.80 (# 1358:25 Unique 2.22, 2.62 A) &rst ixpk= 1358, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1247,1248,1249, igr2=1244,1245, &end # # 7 ARG HD+ 7 ARG HG- 3.50 (# 1359:25 Unique 2.22, 2.62 A) &rst ixpk= 1359, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 120, 121, igr2= 117, 118, &end # # 142 LEU MDY 142 LEU HG 2.80 (# 1361:25 Unique 2.23, 2.63 A) &rst ixpk= 1361, nxpk= 25, iat= -1,2217, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=2219,2220,2221,2223,2224,2225, &end # # 39 LEU HB+ 39 LEU HG 3.50 (# 1362:25 Unique 2.41, 2.77 A) &rst ixpk= 1362, nxpk= 25, iat= -1, 624, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 621, 622, &end # # 0 AMB 25-2:1363 142 LEU MDY 4.50 (# 1363:25 Single Ambig) &rst ixpk= 1363, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1=1896,1897,1838,1839, igr2=2219,2220,2221,2223,2224,2225, &end # # 122 PHE HB- 142 LEU MDY 4.50 (# 1364:25 Unique 2.53, 4.84 A) &rst ixpk= 1364, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1896,1897, igr2=2219,2220,2221,2223,2224,2225, &end # # 0 AMB 25-2:1365 142 LEU MDY 2.80 (# 1365:25 Single Ambig) &rst ixpk= 1365, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1=1808,1809,1808,1809, igr2=2219,2220,2221,2223,2224,2225, &end # # 142 LEU HB+ 142 LEU MDY 2.80 (# 1366:25 Unique 2.21, 3.27 A) &rst ixpk= 1366, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=2214,2215, igr2=2219,2220,2221,2223,2224,2225, &end # # 142 LEU HB- 142 LEU MDY 3.50 (# 1367:25 Unique 2.21, 3.27 A) &rst ixpk= 1367, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2214,2215, igr2=2219,2220,2221,2223,2224,2225, &end # # 0 AMB 25-2:1368 142 LEU MDY 4.50 (# 1368:25 Single Ambig) &rst ixpk= 1368, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.18, r4= 9.93, igr1=1940,1941,1942,1944,1945,1946,1649,1650,1651,1653, 1654,1655, igr2=2219,2220,2221,2223,2224,2225, &end # # 124 VAL MGY 142 LEU MDY 4.50 (# 1369:25 Unique 2.00, 4.77 A) &rst ixpk= 1369, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.18, r4= 8.93, igr1=1940,1941,1942,1944,1945,1946, igr2=2219,2220,2221,2223,2224,2225, &end # # 106 VAL MGX 142 LEU MDY 2.80 (# 1370:25 Unique 2.11, 4.89 A) &rst ixpk= 1370, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1=1649,1650,1651,1653,1654,1655, igr2=2219,2220,2221,2223,2224,2225, &end # # 104 THR MG2 142 LEU MDY 2.80 (# 1372:25 Unique 2.82, 4.95 A) &rst ixpk= 1372, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1=1621,1622,1623, igr2=2219,2220,2221,2223,2224,2225, &end # # 52 LEU MDY 52 LEU HG 2.80 (# 1374:25 Unique 2.22, 2.63 A) &rst ixpk= 1374, nxpk= 25, iat= -1, 832, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 834, 835, 836, 838, 839, 840, &end # # 39 LEU MDX 39 LEU HG 2.80 (# 1375:25 Unique 2.21, 2.63 A) &rst ixpk= 1375, nxpk= 25, iat= -1, 624, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 626, 627, 628, 630, 631, 632, &end # # 74 ASP HB+ 67 LEU MDY 3.50 (# 1377:25 Unique 1.99, 3.55 A) &rst ixpk= 1377, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1177,1178, igr2=1075,1076,1077,1079,1080,1081, &end # # 74 ASP HB- 67 LEU MDY 3.50 (# 1378:25 Unique 1.99, 3.55 A) &rst ixpk= 1378, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1177,1178, igr2=1075,1076,1077,1079,1080,1081, &end # # 67 LEU HB+ 67 LEU MDY 2.80 (# 1379:25 Unique 2.23, 3.31 A) &rst ixpk= 1379, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1070,1071, igr2=1075,1076,1077,1079,1080,1081, &end # # 8 SER HB- 16 LEU MDY 4.50 (# 1380:25 Unique 2.00, 4.12 A) &rst ixpk= 1380, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 138, 139, igr2= 262, 263, 264, 266, 267, 268, &end # # 52 LEU HB+ 52 LEU MDY 2.80 (# 1381:25 Unique 2.16, 3.26 A) &rst ixpk= 1381, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 829, 830, igr2= 834, 835, 836, 838, 839, 840, &end # # 52 LEU HB- 52 LEU MDY 2.80 (# 1382:25 Unique 2.16, 3.26 A) &rst ixpk= 1382, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 829, 830, igr2= 834, 835, 836, 838, 839, 840, &end # # 50 ALA MB 52 LEU MDY 3.50 (# 1383:25 Unique 2.23, 5.21 A) &rst ixpk= 1383, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 805, 806, 807, igr2= 834, 835, 836, 838, 839, 840, &end # # 106 VAL HB 142 LEU MDY 3.50 (# 1385:25 Unique 2.17, 4.27 A) &rst ixpk= 1385, nxpk= 25, iat=1647, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=2219,2220,2221,2223,2224,2225, &end # # 0 AMB 25-2:1386 16 LEU HG 2.80 (# 1386:25 Single Ambig) &rst ixpk= 1386, nxpk= 25, iat= -1, 260, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 262, 263, 264, 266, 267, 268, 262, 263, 264, 266, 267, 268, &end # # 50 ALA MB 52 LEU HG 2.80 (# 1390:25 Unique 2.92, 3.79 A) &rst ixpk= 1390, nxpk= 25, iat= -1, 832, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 805, 806, 807, &end # # 0 AMB 25-2:1391 96 LEU HG 2.80 (# 1391:25 Single Ambig) &rst ixpk= 1391, nxpk= 25, iat= -1,1503, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1505,1506,1507,1509,1510,1511,1505,1506,1507,1509, 1510,1511, &end # # 88 GLY HA+ 76 LEU MDY 4.50 (# 1392:25 Unique 4.00, 6.26 A) &rst ixpk= 1392, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1374,1375, igr2=1204,1205,1206,1208,1209,1210, &end # # 66 MET HG+ 76 LEU MDY 3.50 (# 1393:25 Unique 2.26, 4.58 A) &rst ixpk= 1393, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1056,1057, igr2=1204,1205,1206,1208,1209,1210, &end # # 91 LEU MDY 76 LEU MDY 2.80 (# 1394:25 Unique 2.18, 5.56 A) &rst ixpk= 1394, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1=1428,1429,1430,1432,1433,1434, igr2=1204,1205,1206,1208,1209,1210, &end # # 73 MET HA 68 LEU MDY 3.50 (# 1395:25 Unique 1.98, 4.58 A) &rst ixpk= 1395, nxpk= 25, iat=1158, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1094,1095,1096,1098,1099,1100, &end # # 76 LEU HA 76 LEU MDY 2.80 (# 1396:25 Unique 2.35, 4.17 A) &rst ixpk= 1396, nxpk= 25, iat=1197, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1204,1205,1206,1208,1209,1210, &end # # 0 AMB 25-2:1397 0 AMB 25-1:1397 5.50 (# 1397:25 Double Ambig) &rst ixpk= 1397, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.99, r4=10.74, igr1=1421,1498,1381, igr2=1204,1205,1206,1208,1209,1210,1094,1095,1096,1098, 1099,1100, &end # # 0 AMB 25-2:1398 0 AMB 25-1:1398 2.80 (# 1398:25 Double Ambig) &rst ixpk= 1398, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1=1488,1675, igr2=1094,1095,1096,1098,1099,1100,2186,2187,2188,2190, 2191,2192, &end # # 0 AMB 25-2:1399 0 AMB 25-1:1399 2.80 (# 1399:25 Double Ambig) &rst ixpk= 1399, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.11, r4= 6.86, igr1=1053,1054,2151,2152,1533,1534, igr2=1204,1205,1206,1208,1209,1210,2186,2187,2188,2190, 2191,2192,1094,1095,1096,1098,1099,1100, &end # # 0 AMB 25-2:1400 0 AMB 25-1:1400 2.80 (# 1400:25 Double Ambig) &rst ixpk= 1400, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.32, r4= 7.07, igr1=1167,1168,1169,1089,1090,1423,1424,1586,1587,1530, 1531, igr2=1204,1205,1206,1208,1209,1210,1094,1095,1096,1098, 1099,1100, &end # # 0 AMB 25-2:1401 0 AMB 25-1:1401 2.80 (# 1401:25 Double Ambig) &rst ixpk= 1401, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.99, r4= 6.74, igr1=1490,1491,1492,1199,1200,1423,1424,1092, igr2=1094,1095,1096,1098,1099,1100,1204,1205,1206,1208, 1209,1210, &end # # 0 AMB 25-2:1402 0 AMB 25-1:1402 2.80 (# 1402:25 Double Ambig) &rst ixpk= 1402, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.59, r4= 6.34, igr1=1444,1445,1446,1448,1449,1450,1202,2162,2163, igr2=1204,1205,1206,1208,1209,1210,2165, &end # # 76 LEU HA 76 LEU MDX 4.50 (# 1404:25 Unique 2.35, 4.17 A) &rst ixpk= 1404, nxpk= 25, iat=1197, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1204,1205,1206,1208,1209,1210, &end # # 88 GLY HA+ 76 LEU MDX 3.50 (# 1405:25 Unique 4.00, 6.26 A) &rst ixpk= 1405, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1374,1375, igr2=1204,1205,1206,1208,1209,1210, &end # # 0 AMB 25-2:1406 76 LEU MDX 2.80 (# 1406:25 Single Ambig) &rst ixpk= 1406, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.94, r4= 5.69, igr1=1167,1168,1169,1423,1424, igr2=1204,1205,1206,1208,1209,1210, &end # # 76 LEU HB+ 76 LEU MDX 2.80 (# 1407:25 Unique 2.11, 3.25 A) &rst ixpk= 1407, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1199,1200, igr2=1204,1205,1206,1208,1209,1210, &end # # 0 AMB 25-2:1408 76 LEU MDX 2.80 (# 1408:25 Single Ambig) &rst ixpk= 1408, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1=1199,1200,1423,1424, igr2=1204,1205,1206,1208,1209,1210, &end # # 16 LEU HA 16 LEU MDY 4.50 (# 1410:25 Unique 2.41, 3.94 A) &rst ixpk= 1410, nxpk= 25, iat= 255, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 262, 263, 264, 266, 267, 268, &end # # 0 AMB 25-2:1411 16 LEU MDY 3.50 (# 1411:25 Single Ambig) &rst ixpk= 1411, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1= 138, 139, 218, 219, igr2= 262, 263, 264, 266, 267, 268, &end # # 13 GLY HA- 16 LEU MDY 4.50 (# 1412:25 Unique 2.15, 4.50 A) &rst ixpk= 1412, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 218, 219, igr2= 262, 263, 264, 266, 267, 268, &end # # 12 GLU HG- 16 LEU MDY 3.50 (# 1413:25 Unique 3.13, 5.16 A) &rst ixpk= 1413, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 208, 209, igr2= 262, 263, 264, 266, 267, 268, &end # # 16 LEU HG 16 LEU MDY 2.80 (# 1414:25 Unique 2.23, 2.63 A) &rst ixpk= 1414, nxpk= 25, iat= 260, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2= 262, 263, 264, 266, 267, 268, &end # # 0 AMB 25-2:1418 76 LEU MDY 5.50 (# 1418:25 Single Ambig) &rst ixpk= 1418, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1216,1236, igr2=1204,1205,1206,1208,1209,1210, &end # # 105 ASN HB+ 139 LEU HG 4.50 (# 1419:25 Unique 2.56, 3.50 A) &rst ixpk= 1419, nxpk= 25, iat= -1,2165, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1633,1634, &end # # 0 AMB 25-2:1420 0 AMB 25-1:1420 3.50 (# 1420:25 Double Ambig) &rst ixpk= 1420, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.10, r4= 6.85, igr1=1056,1057,1633,1634, igr2=1204,1205,1206,1208,1209,1210,2165, &end # # 0 AMB 25-2:1421 76 LEU MDX 2.80 (# 1421:25 Single Ambig) &rst ixpk= 1421, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.22, r4= 5.97, igr1=1444,1445,1446,1448,1449,1450,1202, igr2=1204,1205,1206,1208,1209,1210, &end # # 66 MET HB+ 91 LEU MDY 3.50 (# 1422:25 Unique 2.00, 3.77 A) &rst ixpk= 1422, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1053,1054, igr2=1428,1429,1430,1432,1433,1434, &end # # 91 LEU HB+ 91 LEU MDY 2.80 (# 1423:25 Unique 2.27, 3.27 A) &rst ixpk= 1423, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1423,1424, igr2=1428,1429,1430,1432,1433,1434, &end # # 91 LEU HG 91 LEU MDY 2.80 (# 1424:25 Unique 2.21, 2.63 A) &rst ixpk= 1424, nxpk= 25, iat=1426, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1428,1429,1430,1432,1433,1434, &end # # 55 ALA MB 91 LEU MDY 2.80 (# 1425:25 Unique 2.00, 3.53 A) &rst ixpk= 1425, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1= 888, 889, 890, igr2=1428,1429,1430,1432,1433,1434, &end # # 0 AMB 25-2:1427 0 AMB 25-1:1427 2.80 (# 1427:25 Double Ambig) &rst ixpk= 1427, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.44, r4= 5.19, igr1=1829,1830,1829,1830, igr2=1832,1833,1832,1833, &end # # 118 LYS HA 118 LYS HG- 3.50 (# 1429:25 Unique 2.03, 2.65 A) &rst ixpk= 1429, nxpk= 25, iat=1827, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1832,1833, &end # # 0 AMB 25-2:1430 118 LYS HG- 2.80 (# 1430:25 Single Ambig) &rst ixpk= 1430, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1=1829,1830,1829,1830, igr2=1832,1833, &end # # 133 LEU HA 133 LEU MDX 4.50 (# 1432:25 Unique 2.61, 4.14 A) &rst ixpk= 1432, nxpk= 25, iat=2063, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=2070,2071,2072,2074,2075,2076, &end # # 31 LEU MDX 31 LEU HG 3.50 (# 1433:25 Unique 2.22, 2.63 A) &rst ixpk= 1433, nxpk= 25, iat= -1, 495, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 497, 498, 499, 501, 502, 503, &end # # 31 LEU MDY 31 LEU HG 2.80 (# 1434:25 Unique 2.22, 2.63 A) &rst ixpk= 1434, nxpk= 25, iat= -1, 495, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 497, 498, 499, 501, 502, 503, &end # # 31 LEU HB- 31 LEU MDY 3.50 (# 1435:25 Unique 2.00, 3.24 A) &rst ixpk= 1435, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 492, 493, igr2= 497, 498, 499, 501, 502, 503, &end # # 31 LEU HG 31 LEU MDY 3.50 (# 1436:25 Unique 2.22, 2.63 A) &rst ixpk= 1436, nxpk= 25, iat= 495, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 497, 498, 499, 501, 502, 503, &end # # 28 HIS HB- 31 LEU MDY 4.50 (# 1437:25 Unique 2.00, 5.12 A) &rst ixpk= 1437, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 443, 444, igr2= 497, 498, 499, 501, 502, 503, &end # # 28 HIS HB+ 31 LEU MDY 4.50 (# 1438:25 Unique 2.00, 5.12 A) &rst ixpk= 1438, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 443, 444, igr2= 497, 498, 499, 501, 502, 503, &end # # 47 LEU HG 47 LEU MDY 2.80 (# 1440:25 Unique 2.22, 2.63 A) &rst ixpk= 1440, nxpk= 25, iat= 760, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2= 762, 763, 764, 766, 767, 768, &end # # 39 LEU HG 39 LEU MDY 2.80 (# 1441:25 Unique 2.21, 2.63 A) &rst ixpk= 1441, nxpk= 25, iat= 624, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2= 626, 627, 628, 630, 631, 632, &end # # 119 LYS HD- 119 LYS HG- 2.80 (# 1444:25 Unique 2.26, 2.68 A) &rst ixpk= 1444, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1857,1858, igr2=1854,1855, &end # # 0 AMB 25-2:1445 0 AMB 25-1:1445 3.50 (# 1445:25 Double Ambig) &rst ixpk= 1445, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1= 96, 97, 96, 97, igr2= 93, 94, 93, 94, &end # # 0 AMB 25-2:1446 6 ARG HG- 3.50 (# 1446:25 Single Ambig) &rst ixpk= 1446, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 96, 97, 96, 97, igr2= 93, 94, &end # # 0 AMB 25-2:1447 133 LEU MDX 4.50 (# 1447:25 Single Ambig) &rst ixpk= 1447, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1=2100,2101,2100,2101, igr2=2070,2071,2072,2074,2075,2076, &end # # 133 LEU HB+ 133 LEU MDX 2.80 (# 1448:25 Unique 2.12, 3.22 A) &rst ixpk= 1448, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=2065,2066, igr2=2070,2071,2072,2074,2075,2076, &end # # 133 LEU HB- 133 LEU MDX 2.80 (# 1449:25 Unique 2.12, 3.22 A) &rst ixpk= 1449, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=2065,2066, igr2=2070,2071,2072,2074,2075,2076, &end # # 133 LEU HG 133 LEU MDX 2.80 (# 1450:25 Unique 2.22, 2.63 A) &rst ixpk= 1450, nxpk= 25, iat=2068, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=2070,2071,2072,2074,2075,2076, &end # # 39 LEU MDX 31 LEU HG 3.50 (# 1452:25 Unique 3.58, 5.50 A) &rst ixpk= 1452, nxpk= 25, iat= -1, 495, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 626, 627, 628, 630, 631, 632, &end # # 124 VAL HA 142 LEU MDX 2.80 (# 1453:25 Unique 1.97, 4.20 A) &rst ixpk= 1453, nxpk= 25, iat=1936, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=2219,2220,2221,2223,2224,2225, &end # # 0 AMB 25-2:1454 142 LEU MDX 4.50 (# 1454:25 Single Ambig) &rst ixpk= 1454, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1=1896,1897,1838,1839, igr2=2219,2220,2221,2223,2224,2225, &end # # 122 PHE HB- 142 LEU MDX 4.50 (# 1455:25 Unique 2.53, 4.84 A) &rst ixpk= 1455, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1896,1897, igr2=2219,2220,2221,2223,2224,2225, &end # # 0 AMB 25-2:1456 142 LEU MDX 4.50 (# 1456:25 Single Ambig) &rst ixpk= 1456, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1=1808,1809,1808,1809, igr2=2219,2220,2221,2223,2224,2225, &end # # 142 LEU HG 142 LEU MDX 2.80 (# 1457:25 Unique 2.23, 2.63 A) &rst ixpk= 1457, nxpk= 25, iat=2217, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=2219,2220,2221,2223,2224,2225, &end # # 140 LEU HB- 142 LEU MDX 2.80 (# 1458:25 Unique 2.58, 4.80 A) &rst ixpk= 1458, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=2181,2182, igr2=2219,2220,2221,2223,2224,2225, &end # # 124 VAL MGY 142 LEU MDX 2.80 (# 1459:25 Unique 2.00, 4.77 A) &rst ixpk= 1459, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1=1940,1941,1942,1944,1945,1946, igr2=2219,2220,2221,2223,2224,2225, &end # # 17 VAL HA 47 LEU MDY 4.50 (# 1461:25 Unique 1.99, 3.87 A) &rst ixpk= 1461, nxpk= 25, iat= 274, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 762, 763, 764, 766, 767, 768, &end # # 47 LEU HA 47 LEU MDY 3.50 (# 1462:25 Unique 2.01, 3.68 A) &rst ixpk= 1462, nxpk= 25, iat= 755, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 762, 763, 764, 766, 767, 768, &end # # 0 AMB 25-2:1463 47 LEU MDY 5.50 (# 1463:25 Single Ambig) &rst ixpk= 1463, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.70, r4=10.45, igr1= 257, 258,1189,1190,1191, igr2= 762, 763, 764, 766, 767, 768, &end # # 47 LEU HB- 47 LEU MDY 3.50 (# 1464:25 Unique 2.34, 3.29 A) &rst ixpk= 1464, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 757, 758, igr2= 762, 763, 764, 766, 767, 768, &end # # 0 AMB 25-2:1465 47 LEU MDY 5.50 (# 1465:25 Single Ambig) &rst ixpk= 1465, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3=11.22, r4=11.97, igr1= 278, 279, 280, 282, 283, 284, 278, 279, 280, 282, 283, 284, igr2= 762, 763, 764, 766, 767, 768, &end # # 52 LEU MDX 47 LEU MDY 3.50 (# 1466:25 Unique 2.00, 5.40 A) &rst ixpk= 1466, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 834, 835, 836, 838, 839, 840, igr2= 762, 763, 764, 766, 767, 768, &end # # 43 VAL MGY 47 LEU MDY 3.50 (# 1467:25 Unique 2.02, 5.42 A) &rst ixpk= 1467, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 688, 689, 690, 692, 693, 694, igr2= 762, 763, 764, 766, 767, 768, &end # # 39 LEU HB- 39 LEU MDY 2.80 (# 1468:25 Unique 2.16, 3.26 A) &rst ixpk= 1468, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 621, 622, igr2= 626, 627, 628, 630, 631, 632, &end # # 0 AMB 25-2:1469 39 LEU MDY 3.50 (# 1469:25 Single Ambig) &rst ixpk= 1469, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 619, 566, igr2= 626, 627, 628, 630, 631, 632, &end # # 39 LEU HB+ 39 LEU MDY 2.80 (# 1470:25 Unique 2.16, 3.26 A) &rst ixpk= 1470, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 621, 622, igr2= 626, 627, 628, 630, 631, 632, &end # # 119 LYS HG- 119 LYS HD- 2.80 (# 1473:25 Unique 2.26, 2.68 A) &rst ixpk= 1473, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1854,1855, igr2=1857,1858, &end # # 0 AMB 25-2:1474 0 AMB 25-1:1474 3.50 (# 1474:25 Double Ambig) &rst ixpk= 1474, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1=1851,1852,1851,1852, igr2=1854,1855,1854,1855, &end # # 119 LYS HD- 119 LYS HG+ 2.80 (# 1475:25 Unique 2.26, 2.68 A) &rst ixpk= 1475, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1857,1858, igr2=1854,1855, &end # # 0 AMB 25-2:1476 119 LYS HG- 2.80 (# 1476:25 Single Ambig) &rst ixpk= 1476, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1=1851,1852,1851,1852, igr2=1854,1855, &end # # 73 MET HB+ 102 LEU MDX 2.80 (# 1478:25 Unique 2.04, 4.33 A) &rst ixpk= 1478, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1160,1161, igr2=1591,1592,1593,1595,1596,1597, &end # # 102 LEU HB+ 102 LEU MDX 2.80 (# 1479:25 Unique 1.96, 3.21 A) &rst ixpk= 1479, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1586,1587, igr2=1591,1592,1593,1595,1596,1597, &end # # 73 MET HB- 102 LEU MDX 2.80 (# 1480:25 Unique 2.04, 4.33 A) &rst ixpk= 1480, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1160,1161, igr2=1591,1592,1593,1595,1596,1597, &end # # 0 AMB 25-2:1481 102 LEU MDX 3.50 (# 1481:25 Single Ambig) &rst ixpk= 1481, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1584,1605, igr2=1591,1592,1593,1595,1596,1597, &end # # 0 AMB 25-2:1482 102 LEU MDX 2.80 (# 1482:25 Single Ambig) &rst ixpk= 1482, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1=1589,1490,1491,1492, igr2=1591,1592,1593,1595,1596,1597, &end # # 99 ALA MB 102 LEU MDX 2.80 (# 1483:25 Unique 2.80, 5.27 A) &rst ixpk= 1483, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1=1547,1548,1549, igr2=1591,1592,1593,1595,1596,1597, &end # # 0 AMB 25-2:1484 102 LEU MDX 4.50 (# 1484:25 Single Ambig) &rst ixpk= 1484, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.18, r4= 9.93, igr1=1505,1506,1507,1509,1510,1511,1505,1506,1507,1509, 1510,1511, igr2=1591,1592,1593,1595,1596,1597, &end # # 42 LEU HA 42 LEU MDX 3.50 (# 1485:25 Unique 3.53, 4.70 A) &rst ixpk= 1485, nxpk= 25, iat= 665, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 672, 673, 674, 676, 677, 678, &end # # 39 LEU HA 42 LEU MDX 3.50 (# 1486:25 Unique 2.00, 3.88 A) &rst ixpk= 1486, nxpk= 25, iat= 619, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 672, 673, 674, 676, 677, 678, &end # # 42 LEU HB+ 42 LEU MDX 2.80 (# 1487:25 Unique 2.01, 3.23 A) &rst ixpk= 1487, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 667, 668, igr2= 672, 673, 674, 676, 677, 678, &end # # 0 AMB 25-2:1488 42 LEU MDX 2.80 (# 1488:25 Single Ambig) &rst ixpk= 1488, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1= 667, 668, 670, igr2= 672, 673, 674, 676, 677, 678, &end # # 96 LEU HA 96 LEU MDX 3.50 (# 1490:25 Unique 1.94, 3.72 A) &rst ixpk= 1490, nxpk= 25, iat=1498, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1505,1506,1507,1509,1510,1511, &end # # 96 LEU HG 96 LEU MDX 2.80 (# 1491:25 Unique 2.23, 2.63 A) &rst ixpk= 1491, nxpk= 25, iat=1503, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1505,1506,1507,1509,1510,1511, &end # # 0 AMB 25-2:1493 0 AMB 25-1:1493 3.50 (# 1493:25 Double Ambig) &rst ixpk= 1493, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.67, r4= 7.42, igr1=1875,1876,1877,1879,1880,1881,1875,1876,1877,1879, 1880,1881, igr2=1854,1855,1854,1855, &end # # 0 AMB 25-2:1494 0 AMB 25-1:1494 2.80 (# 1494:25 Double Ambig) &rst ixpk= 1494, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.44, r4= 5.19, igr1=1916,1917,1916,1917, igr2=1919,1920,1919,1920, &end # # 123 LYS HD- 123 LYS HG+ 2.80 (# 1495:25 Unique 2.22, 2.70 A) &rst ixpk= 1495, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1922,1923, igr2=1919,1920, &end # # 135 LYS HB+ 135 LYS HG+ 4.50 (# 1496:25 Unique 2.22, 2.72 A) &rst ixpk= 1496, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2091,2092, igr2=2094,2095, &end # # 0 AMB 25-2:1497 0 AMB 25-1:1497 4.50 (# 1497:25 Double Ambig) &rst ixpk= 1497, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.14, r4= 7.89, igr1=2100,2101,2100,2101, igr2=2094,2095,2094,2095, &end # # 52 LEU HA 52 LEU MDX 3.50 (# 1499:25 Unique 3.86, 4.74 A) &rst ixpk= 1499, nxpk= 25, iat= 827, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 834, 835, 836, 838, 839, 840, &end # # 0 AMB 25-2:1500 0 AMB 25-1:1500 2.80 (# 1500:25 Double Ambig) &rst ixpk= 1500, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.34, r4= 6.09, igr1=1070,1071,1586,1587, igr2= 834, 835, 836, 838, 839, 840,1094,1095,1096,1098, 1099,1100, &end # # 0 AMB 25-2:1501 52 LEU MDX 2.80 (# 1501:25 Single Ambig) &rst ixpk= 1501, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.71, r4= 6.46, igr1=1075,1076,1077,1079,1080,1081,1075,1076,1077,1079, 1080,1081, igr2= 834, 835, 836, 838, 839, 840, &end # # 93 GLU HA 96 LEU MDX 3.50 (# 1503:25 Unique 3.15, 5.21 A) &rst ixpk= 1503, nxpk= 25, iat=1456, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1505,1506,1507,1509,1510,1511, &end # # 96 LEU HB+ 96 LEU MDX 2.80 (# 1504:25 Unique 2.26, 3.28 A) &rst ixpk= 1504, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1500,1501, igr2=1505,1506,1507,1509,1510,1511, &end # # 96 LEU HB- 96 LEU MDX 3.50 (# 1505:25 Unique 2.26, 3.28 A) &rst ixpk= 1505, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1500,1501, igr2=1505,1506,1507,1509,1510,1511, &end # # 92 VAL MGY 96 LEU MDX 4.50 (# 1506:25 Unique 2.00, 5.70 A) &rst ixpk= 1506, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.18, r4= 8.93, igr1=1444,1445,1446,1448,1449,1450, igr2=1505,1506,1507,1509,1510,1511, &end # # 89 ARG HA 92 VAL MGX 3.50 (# 1509:25 Unique 2.84, 4.23 A) &rst ixpk= 1509, nxpk= 25, iat=1381, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1444,1445,1446,1448,1449,1450, &end # # 88 GLY HA+ 92 VAL MGX 4.50 (# 1510:25 Unique 4.22, 6.60 A) &rst ixpk= 1510, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1374,1375, igr2=1444,1445,1446,1448,1449,1450, &end # # 0 AMB 25-2:1511 92 VAL MGX 2.80 (# 1511:25 Single Ambig) &rst ixpk= 1511, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.44, r4= 6.19, igr1=1423,1424,1386,1387,1490,1491,1492,1199,1200, igr2=1444,1445,1446,1448,1449,1450, &end # # 0 AMB 25-2:1513 92 VAL MGX 2.80 (# 1513:25 Single Ambig) &rst ixpk= 1513, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.71, r4= 6.46, igr1=1204,1205,1206,1208,1209,1210,1875,1876,1877,1879, 1880,1881, igr2=1444,1445,1446,1448,1449,1450, &end # # 73 MET HA 68 LEU MDX 3.50 (# 1514:25 Unique 1.98, 4.58 A) &rst ixpk= 1514, nxpk= 25, iat=1158, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1094,1095,1096,1098,1099,1100, &end # # 73 MET HG- 68 LEU MDX 4.50 (# 1515:25 Unique 2.95, 6.04 A) &rst ixpk= 1515, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1163,1164, igr2=1094,1095,1096,1098,1099,1100, &end # # 73 MET HB+ 68 LEU MDX 3.50 (# 1516:25 Unique 2.59, 5.61 A) &rst ixpk= 1516, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1160,1161, igr2=1094,1095,1096,1098,1099,1100, &end # # 0 AMB 25-2:1517 68 LEU MDX 2.80 (# 1517:25 Single Ambig) &rst ixpk= 1517, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1=1089,1090,1586,1587,1530,1531, igr2=1094,1095,1096,1098,1099,1100, &end # # 0 AMB 25-2:1518 68 LEU MDX 2.80 (# 1518:25 Single Ambig) &rst ixpk= 1518, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1=1490,1491,1492,1092, igr2=1094,1095,1096,1098,1099,1100, &end # # 0 AMB 25-2:1519 68 LEU MDX 2.80 (# 1519:25 Single Ambig) &rst ixpk= 1519, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1=1537,1538,1539,1547,1548,1549, igr2=1094,1095,1096,1098,1099,1100, &end # # 95 ALA HA 68 LEU MDX 4.50 (# 1520:25 Unique 1.97, 3.89 A) &rst ixpk= 1520, nxpk= 25, iat=1488, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1094,1095,1096,1098,1099,1100, &end # # 92 VAL HA 92 VAL MGX 2.80 (# 1523:25 Unique 2.57, 3.11 A) &rst ixpk= 1523, nxpk= 25, iat=1440, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1444,1445,1446,1448,1449,1450, &end # # 92 VAL HB 92 VAL MGX 2.80 (# 1524:25 Unique 2.31, 2.63 A) &rst ixpk= 1524, nxpk= 25, iat=1442, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1444,1445,1446,1448,1449,1450, &end # # 0 AMB 25-2:1525 92 VAL MGX 2.80 (# 1525:25 Single Ambig) &rst ixpk= 1525, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.94, r4= 5.69, igr1=1167,1168,1169,1423,1424, igr2=1444,1445,1446,1448,1449,1450, &end # # 108 GLU HA 114 VAL MGX 2.80 (# 1526:25 Unique 2.83, 4.52 A) &rst ixpk= 1526, nxpk= 25, iat=1675, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1767,1768,1769,1771,1772,1773, &end # # 111 GLU HG- 114 VAL MGX 4.50 (# 1527:25 Unique 3.51, 6.29 A) &rst ixpk= 1527, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1726,1727, igr2=1767,1768,1769,1771,1772,1773, &end # # 118 LYS HD- 114 VAL MGX 3.50 (# 1528:25 Unique 3.38, 5.60 A) &rst ixpk= 1528, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1835,1836, igr2=1767,1768,1769,1771,1772,1773, &end # # 111 GLU HA 114 VAL MGX 2.80 (# 1529:25 Unique 2.00, 3.95 A) &rst ixpk= 1529, nxpk= 25, iat=1721, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1767,1768,1769,1771,1772,1773, &end # # 114 VAL HA 114 VAL MGX 2.80 (# 1530:25 Unique 2.34, 3.11 A) &rst ixpk= 1530, nxpk= 25, iat=1763, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1767,1768,1769,1771,1772,1773, &end # # 113 ALA MB 114 VAL MGX 3.50 (# 1531:25 Unique 3.45, 6.43 A) &rst ixpk= 1531, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1755,1756,1757, igr2=1767,1768,1769,1771,1772,1773, &end # # 47 LEU HA 47 LEU MDX 3.50 (# 1532:25 Unique 2.01, 3.68 A) &rst ixpk= 1532, nxpk= 25, iat= 755, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 762, 763, 764, 766, 767, 768, &end # # 0 AMB 25-2:1533 47 LEU MDX 4.50 (# 1533:25 Single Ambig) &rst ixpk= 1533, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.93, r4= 8.68, igr1= 257, 258,1189,1190,1191, igr2= 762, 763, 764, 766, 767, 768, &end # # 47 LEU HG 47 LEU MDX 2.80 (# 1534:25 Unique 2.22, 2.63 A) &rst ixpk= 1534, nxpk= 25, iat= 760, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2= 762, 763, 764, 766, 767, 768, &end # # 17 VAL MGX 47 LEU MDX 4.50 (# 1535:25 Unique 2.25, 5.76 A) &rst ixpk= 1535, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.18, r4= 8.93, igr1= 278, 279, 280, 282, 283, 284, igr2= 762, 763, 764, 766, 767, 768, &end # # 0 AMB 25-2:1536 47 LEU MDX 2.80 (# 1536:25 Single Ambig) &rst ixpk= 1536, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.71, r4= 6.46, igr1= 262, 263, 264, 266, 267, 268, 262, 263, 264, 266, 267, 268, igr2= 762, 763, 764, 766, 767, 768, &end # # 17 VAL HA 47 LEU MDX 3.50 (# 1538:25 Unique 1.99, 3.87 A) &rst ixpk= 1538, nxpk= 25, iat= 274, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 762, 763, 764, 766, 767, 768, &end # # 47 LEU HB- 47 LEU MDX 3.50 (# 1539:25 Unique 2.34, 3.29 A) &rst ixpk= 1539, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 757, 758, igr2= 762, 763, 764, 766, 767, 768, &end # # 75 ALA HA 75 ALA MB 2.80 (# 1540:25 Unique 2.34, 2.63 A) &rst ixpk= 1540, nxpk= 25, iat=1187, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2=1189,1190,1191, &end # # 74 ASP HB+ 75 ALA MB 3.50 (# 1541:25 Unique 3.45, 4.89 A) &rst ixpk= 1541, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1177,1178, igr2=1189,1190,1191, &end # # 0 AMB 25-2:1542 75 ALA MB 4.50 (# 1542:25 Single Ambig) &rst ixpk= 1542, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1177,1178,1218,1219, igr2=1189,1190,1191, &end # # 67 LEU HB+ 75 ALA MB 2.80 (# 1543:25 Unique 3.06, 4.39 A) &rst ixpk= 1543, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1070,1071, igr2=1189,1190,1191, &end # # 0 AMB 25-2:1544 75 ALA MB 3.50 (# 1544:25 Single Ambig) &rst ixpk= 1544, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1075,1076,1077,1079,1080,1081,1075,1076,1077,1079, 1080,1081, igr2=1189,1190,1191, &end # # 67 LEU HB- 75 ALA MB 2.80 (# 1545:25 Unique 3.06, 4.39 A) &rst ixpk= 1545, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1070,1071, igr2=1189,1190,1191, &end # # 0 AMB 25-2:1546 17 VAL MGX 2.80 (# 1546:25 Single Ambig) &rst ixpk= 1546, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.71, r4= 6.46, igr1= 762, 763, 764, 766, 767, 768, 762, 763, 764, 766, 767, 768, igr2= 278, 279, 280, 282, 283, 284, &end # # 0 AMB 25-2:1547 0 AMB 25-1:1547 3.50 (# 1547:25 Double Ambig) &rst ixpk= 1547, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 665,2154, igr2= 672, 673, 674, 676, 677, 678,2167,2168,2169,2171, 2172,2173,2167,2168,2169,2171,2172,2173, &end # # 107 ASN HA 0 AMB 25-1:1548 2.80 (# 1548:25 Single Ambig) &rst ixpk= 1548, nxpk= 25, iat=1661, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr2=2167,2168,2169,2171,2172,2173,2167,2168,2169,2171, 2172,2173, &end # # 106 VAL HA 0 AMB 25-1:1549 3.50 (# 1549:25 Single Ambig) &rst ixpk= 1549, nxpk= 25, iat=1645, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr2=2167,2168,2169,2171,2172,2173,2167,2168,2169,2171, 2172,2173, &end # # 0 AMB 25-2:1550 0 AMB 25-1:1550 5.50 (# 1550:25 Double Ambig) &rst ixpk= 1550, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3=10.49, r4=11.24, igr1=1633,1634,1633,1634, igr2=2167,2168,2169,2171,2172,2173,2167,2168,2169,2171, 2172,2173, &end # # 105 ASN HB- 0 AMB 25-1:1551 5.50 (# 1551:25 Single Ambig) &rst ixpk= 1551, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.34, r4=10.09, igr1=1633,1634, igr2=2167,2168,2169,2171,2172,2173,2167,2168,2169,2171, 2172,2173, &end # # 0 AMB 25-2:1552 0 AMB 25-1:1552 2.80 (# 1552:25 Double Ambig) &rst ixpk= 1552, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.93, r4= 6.68, igr1= 670,2162,2163,2162,2163, igr2= 672, 673, 674, 676, 677, 678,2167,2168,2169,2171, 2172,2173,2167,2168,2169,2171,2172,2173, &end # # 52 LEU HA 67 LEU MDX 4.50 (# 1553:25 Unique 2.56, 4.99 A) &rst ixpk= 1553, nxpk= 25, iat= 827, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1075,1076,1077,1079,1080,1081, &end # # 0 AMB 25-2:1554 67 LEU MDX 4.50 (# 1554:25 Single Ambig) &rst ixpk= 1554, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1= 812, 813, 755, igr2=1075,1076,1077,1079,1080,1081, &end # # 51 PRO HD- 67 LEU MDX 3.50 (# 1555:25 Unique 3.44, 5.57 A) &rst ixpk= 1555, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 812, 813, igr2=1075,1076,1077,1079,1080,1081, &end # # 67 LEU HG 67 LEU MDX 2.80 (# 1556:25 Unique 2.21, 2.63 A) &rst ixpk= 1556, nxpk= 25, iat=1073, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1075,1076,1077,1079,1080,1081, &end # # 52 LEU MDX 67 LEU MDX 2.80 (# 1557:25 Unique 2.88, 5.99 A) &rst ixpk= 1557, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1= 834, 835, 836, 838, 839, 840, igr2=1075,1076,1077,1079,1080,1081, &end # # 14 GLU HA 17 VAL MGX 2.80 (# 1558:25 Unique 2.94, 4.49 A) &rst ixpk= 1558, nxpk= 25, iat= 225, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2= 278, 279, 280, 282, 283, 284, &end # # 45 SER HB- 42 LEU MDY 4.50 (# 1559:25 Unique 5.22, 7.61 A) &rst ixpk= 1559, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 726, 727, igr2= 672, 673, 674, 676, 677, 678, &end # # 44 ARG HA 17 VAL MGX 2.80 (# 1560:25 Unique 1.99, 3.38 A) &rst ixpk= 1560, nxpk= 25, iat= 700, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2= 278, 279, 280, 282, 283, 284, &end # # 0 AMB 25-2:1561 17 VAL MGX 2.80 (# 1561:25 Single Ambig) &rst ixpk= 1561, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1= 274, 773, 774, igr2= 278, 279, 280, 282, 283, 284, &end # # 0 AMB 25-2:1562 0 AMB 25-1:1562 2.80 (# 1562:25 Double Ambig) &rst ixpk= 1562, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1=2065,2066, 276, igr2=2070,2071,2072,2074,2075,2076, 278, 279, 280, 282, 283, 284, &end # # 48 PRO HG- 17 VAL MGX 2.80 (# 1563:25 Unique 3.17, 5.62 A) &rst ixpk= 1563, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 776, 777, igr2= 278, 279, 280, 282, 283, 284, &end # # 47 LEU HB+ 17 VAL MGX 2.80 (# 1564:25 Unique 2.25, 4.50 A) &rst ixpk= 1564, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 757, 758, igr2= 278, 279, 280, 282, 283, 284, &end # # 43 VAL MGY 0 AMB 25-1:1565 3.50 (# 1565:25 Single Ambig) &rst ixpk= 1565, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.14, r4= 7.89, igr1= 688, 689, 690, 692, 693, 694, igr2= 672, 673, 674, 676, 677, 678, 278, 279, 280, 282, 283, 284, &end # # 21 CYS HB+ 17 VAL MGX 3.50 (# 1566:25 Unique 3.52, 6.40 A) &rst ixpk= 1566, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 345, 346, igr2= 278, 279, 280, 282, 283, 284, &end # # 100 PRO HA 96 LEU MDY 3.50 (# 1567:25 Unique 2.57, 4.65 A) &rst ixpk= 1567, nxpk= 25, iat=1563, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1505,1506,1507,1509,1510,1511, &end # # 96 LEU HA 96 LEU MDY 2.80 (# 1568:25 Unique 1.94, 3.72 A) &rst ixpk= 1568, nxpk= 25, iat=1498, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1505,1506,1507,1509,1510,1511, &end # # 144 TYR HB+ 96 LEU MDY 4.50 (# 1569:25 Unique 2.50, 4.85 A) &rst ixpk= 1569, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2243,2244, igr2=1505,1506,1507,1509,1510,1511, &end # # 0 AMB 25-2:1570 96 LEU MDY 3.50 (# 1570:25 Single Ambig) &rst ixpk= 1570, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.53, r4= 7.28, igr1=1586,1587,1560,1561,1167,1168,1169, igr2=1505,1506,1507,1509,1510,1511, &end # # 96 LEU HB+ 96 LEU MDY 2.80 (# 1571:25 Unique 2.26, 3.28 A) &rst ixpk= 1571, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1500,1501, igr2=1505,1506,1507,1509,1510,1511, &end # # 96 LEU HG 96 LEU MDY 2.80 (# 1572:25 Unique 2.23, 2.63 A) &rst ixpk= 1572, nxpk= 25, iat=1503, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1505,1506,1507,1509,1510,1511, &end # # 96 LEU HB- 96 LEU MDY 3.50 (# 1573:25 Unique 2.26, 3.28 A) &rst ixpk= 1573, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1500,1501, igr2=1505,1506,1507,1509,1510,1511, &end # # 102 LEU MDY 96 LEU MDY 3.50 (# 1574:25 Unique 2.00, 5.52 A) &rst ixpk= 1574, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1591,1592,1593,1595,1596,1597, igr2=1505,1506,1507,1509,1510,1511, &end # # 0 AMB 25-2:1575 143 ALA MB 3.50 (# 1575:25 Single Ambig) &rst ixpk= 1575, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1916,1917,1916,1917, igr2=2233,2234,2235, &end # # 125 THR MG2 143 ALA MB 2.80 (# 1576:25 Unique 3.02, 4.35 A) &rst ixpk= 1576, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.04, r4= 4.79, igr1=1956,1957,1958, igr2=2233,2234,2235, &end # # 0 AMB 25-2:1577 143 ALA MB 4.50 (# 1577:25 Single Ambig) &rst ixpk= 1577, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.18, r4= 8.93, igr1=2266,2267,2268,2270,2271,2272,2266,2267,2268,2270, 2271,2272, igr2=2233,2234,2235, &end # # 67 LEU HB- 67 LEU MDX 2.80 (# 1578:25 Unique 2.23, 3.31 A) &rst ixpk= 1578, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1070,1071, igr2=1075,1076,1077,1079,1080,1081, &end # # 62 PRO HA 54 VAL MGY 3.50 (# 1579:25 Unique 3.38, 5.22 A) &rst ixpk= 1579, nxpk= 25, iat=1002, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 874, 875, 876, 878, 879, 880, &end # # 8 SER HB+ 54 VAL MGY 4.50 (# 1580:25 Unique 2.22, 4.11 A) &rst ixpk= 1580, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 138, 139, igr2= 874, 875, 876, 878, 879, 880, &end # # 8 SER HB- 54 VAL MGY 4.50 (# 1581:25 Unique 2.22, 4.11 A) &rst ixpk= 1581, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 138, 139, igr2= 874, 875, 876, 878, 879, 880, &end # # 65 PHE HB+ 54 VAL MGY 3.50 (# 1582:25 Unique 3.06, 5.37 A) &rst ixpk= 1582, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1033,1034, igr2= 874, 875, 876, 878, 879, 880, &end # # 0 AMB 25-2:1583 54 VAL MGY 3.50 (# 1583:25 Single Ambig) &rst ixpk= 1583, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=1033,1034, 848, 849, igr2= 874, 875, 876, 878, 879, 880, &end # # 54 VAL HB 54 VAL MGY 2.80 (# 1584:25 Unique 2.28, 2.63 A) &rst ixpk= 1584, nxpk= 25, iat= 872, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2= 874, 875, 876, 878, 879, 880, &end # # 0 AMB 25-2:1585 54 VAL MGY 3.50 (# 1585:25 Single Ambig) &rst ixpk= 1585, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 996, 997, 260, 114, 115, igr2= 874, 875, 876, 878, 879, 880, &end # # 6 ARG HG+ 54 VAL MGY 3.50 (# 1586:25 Unique 2.00, 4.39 A) &rst ixpk= 1586, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 93, 94, igr2= 874, 875, 876, 878, 879, 880, &end # # 0 AMB 25-2:1587 54 VAL MGY 2.80 (# 1587:25 Single Ambig) &rst ixpk= 1587, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.71, r4= 6.46, igr1= 262, 263, 264, 266, 267, 268, 262, 263, 264, 266, 267, 268, igr2= 874, 875, 876, 878, 879, 880, &end # # 133 LEU HA 133 LEU MDY 2.80 (# 1588:25 Unique 2.61, 4.14 A) &rst ixpk= 1588, nxpk= 25, iat=2063, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=2070,2071,2072,2074,2075,2076, &end # # 133 LEU HG 133 LEU MDY 2.80 (# 1589:25 Unique 2.22, 2.63 A) &rst ixpk= 1589, nxpk= 25, iat=2068, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=2070,2071,2072,2074,2075,2076, &end # # 85 CYS HB- 87 VAL MGX 4.50 (# 1591:25 Unique 2.34, 5.32 A) &rst ixpk= 1591, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1342,1343, igr2=1362,1363,1364,1366,1367,1368, &end # # 0 AMB 25-2:1592 87 VAL MGX 4.50 (# 1592:25 Single Ambig) &rst ixpk= 1592, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.93, r4= 8.68, igr1=1010,1257,1258, 11, 12, igr2=1362,1363,1364,1366,1367,1368, &end # # 82 VAL HB 87 VAL MGX 3.50 (# 1593:25 Unique 1.99, 3.81 A) &rst ixpk= 1593, nxpk= 25, iat=1295, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1362,1363,1364,1366,1367,1368, &end # # 87 VAL HB 87 VAL MGX 2.80 (# 1594:25 Unique 2.22, 2.63 A) &rst ixpk= 1594, nxpk= 25, iat=1360, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1362,1363,1364,1366,1367,1368, &end # # 39 LEU HA 39 LEU MDX 2.80 (# 1595:25 Unique 2.05, 3.87 A) &rst ixpk= 1595, nxpk= 25, iat= 619, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2= 626, 627, 628, 630, 631, 632, &end # # 39 LEU HG 39 LEU MDX 2.80 (# 1596:25 Unique 2.21, 2.63 A) &rst ixpk= 1596, nxpk= 25, iat= 624, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2= 626, 627, 628, 630, 631, 632, &end # # 78 ILE HG1- 91 LEU MDX 2.80 (# 1597:25 Unique 2.10, 4.69 A) &rst ixpk= 1597, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1244,1245, igr2=1428,1429,1430,1432,1433,1434, &end # # 0 AMB 25-2:1599 16 LEU MDX 5.50 (# 1599:25 Single Ambig) &rst ixpk= 1599, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.34, r4=10.09, igr1= 138, 139, 218, 219, igr2= 262, 263, 264, 266, 267, 268, &end # # 16 LEU HA 16 LEU MDX 2.80 (# 1600:25 Unique 2.41, 3.94 A) &rst ixpk= 1600, nxpk= 25, iat= 255, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2= 262, 263, 264, 266, 267, 268, &end # # 65 PHE HB- 16 LEU MDX 4.50 (# 1601:25 Unique 2.85, 4.36 A) &rst ixpk= 1601, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1033,1034, igr2= 262, 263, 264, 266, 267, 268, &end # # 19 ILE HB 16 LEU MDX 4.50 (# 1602:25 Unique 5.02, 6.58 A) &rst ixpk= 1602, nxpk= 25, iat= 302, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 262, 263, 264, 266, 267, 268, &end # # 0 AMB 25-2:1603 16 LEU MDX 2.80 (# 1603:25 Single Ambig) &rst ixpk= 1603, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1= 999,1000, 996, 997, igr2= 262, 263, 264, 266, 267, 268, &end # # 0 AMB 25-2:1604 16 LEU MDX 2.80 (# 1604:25 Single Ambig) &rst ixpk= 1604, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1= 260, 999,1000, igr2= 262, 263, 264, 266, 267, 268, &end # # 106 VAL HA 106 VAL MGY 2.80 (# 1605:25 Unique 2.36, 3.45 A) &rst ixpk= 1605, nxpk= 25, iat=1645, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1649,1650,1651,1653,1654,1655, &end # # 0 AMB 25-2:1606 106 VAL MGY 4.50 (# 1606:25 Single Ambig) &rst ixpk= 1606, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1=1709,1710,1675, igr2=1649,1650,1651,1653,1654,1655, &end # # 114 VAL HA 106 VAL MGY 4.50 (# 1607:25 Unique 2.47, 3.98 A) &rst ixpk= 1607, nxpk= 25, iat=1763, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1649,1650,1651,1653,1654,1655, &end # # 106 VAL HB 106 VAL MGY 2.80 (# 1608:25 Unique 2.23, 2.63 A) &rst ixpk= 1608, nxpk= 25, iat=1647, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1649,1650,1651,1653,1654,1655, &end # # 142 LEU MDY 106 VAL MGY 4.50 (# 1609:25 Unique 2.11, 4.89 A) &rst ixpk= 1609, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.18, r4= 8.93, igr1=2219,2220,2221,2223,2224,2225, igr2=1649,1650,1651,1653,1654,1655, &end # # 0 AMB 25-2:1610 90 VAL MGX 4.50 (# 1610:25 Single Ambig) &rst ixpk= 1610, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1421,1381, igr2=1409,1410,1411,1413,1414,1415, &end # # 90 VAL HA 90 VAL MGX 2.80 (# 1611:25 Unique 2.32, 3.11 A) &rst ixpk= 1611, nxpk= 25, iat=1405, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1409,1410,1411,1413,1414,1415, &end # # 87 VAL HA 90 VAL MGX 2.80 (# 1612:25 Unique 2.00, 3.67 A) &rst ixpk= 1612, nxpk= 25, iat=1358, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1409,1410,1411,1413,1414,1415, &end # # 90 VAL HB 90 VAL MGX 2.80 (# 1613:25 Unique 2.22, 2.63 A) &rst ixpk= 1613, nxpk= 25, iat=1407, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1409,1410,1411,1413,1414,1415, &end # # 3 ILE HB 90 VAL MGX 2.80 (# 1614:25 Unique 2.72, 4.15 A) &rst ixpk= 1614, nxpk= 25, iat= 41, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1409,1410,1411,1413,1414,1415, &end # # 0 AMB 25-2:1615 90 VAL MGX 2.80 (# 1615:25 Single Ambig) &rst ixpk= 1615, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.44, r4= 6.19, igr1=1362,1363,1364,1366,1367,1368, 50, 51, 52, igr2=1409,1410,1411,1413,1414,1415, &end # # 5 ILE MD1 90 VAL MGX 3.50 (# 1616:25 Unique 2.56, 5.64 A) &rst ixpk= 1616, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 80, 81, 82, igr2=1409,1410,1411,1413,1414,1415, &end # # 91 LEU HA 91 LEU MDX 2.80 (# 1617:25 Unique 2.00, 3.73 A) &rst ixpk= 1617, nxpk= 25, iat=1421, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1428,1429,1430,1432,1433,1434, &end # # 0 AMB 25-2:1619 91 LEU MDX 5.50 (# 1619:25 Single Ambig) &rst ixpk= 1619, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.34, r4=10.09, igr1=1473,1474, 848, 849, igr2=1428,1429,1430,1432,1433,1434, &end # # 66 MET HG+ 91 LEU MDX 5.50 (# 1620:25 Unique 3.22, 5.29 A) &rst ixpk= 1620, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1056,1057, igr2=1428,1429,1430,1432,1433,1434, &end # # 66 MET HG- 91 LEU MDX 5.50 (# 1621:25 Unique 3.22, 5.29 A) &rst ixpk= 1621, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1056,1057, igr2=1428,1429,1430,1432,1433,1434, &end # # 66 MET HB- 91 LEU MDX 2.80 (# 1622:25 Unique 2.00, 3.77 A) &rst ixpk= 1622, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1053,1054, igr2=1428,1429,1430,1432,1433,1434, &end # # 91 LEU HB- 91 LEU MDX 2.80 (# 1624:25 Unique 2.27, 3.27 A) &rst ixpk= 1624, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1423,1424, igr2=1428,1429,1430,1432,1433,1434, &end # # 91 LEU HG 91 LEU MDX 2.80 (# 1625:25 Unique 2.21, 2.63 A) &rst ixpk= 1625, nxpk= 25, iat=1426, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1428,1429,1430,1432,1433,1434, &end # # 110 ASN HB- 106 VAL MGY 3.50 (# 1627:25 Unique 3.73, 6.42 A) &rst ixpk= 1627, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1709,1710, igr2=1649,1650,1651,1653,1654,1655, &end # # 0 AMB 25-2:1628 0 AMB 25-1:1628 2.80 (# 1628:25 Double Ambig) &rst ixpk= 1628, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1=2181,2182,1916,1917, igr2=1940,1941,1942,1944,1945,1946,1956,1957,1958, &end # # 0 AMB 25-2:1629 125 THR MG2 2.80 (# 1629:25 Single Ambig) &rst ixpk= 1629, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.40, r4= 5.15, igr1=1919,1920,2233,2234,2235, igr2=1956,1957,1958, &end # # 140 LEU HA 124 VAL MGX 4.50 (# 1630:25 Unique 4.12, 5.77 A) &rst ixpk= 1630, nxpk= 25, iat=2179, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1940,1941,1942,1944,1945,1946, &end # # 125 THR HA 125 THR MG2 2.80 (# 1631:25 Unique 2.50, 3.23 A) &rst ixpk= 1631, nxpk= 25, iat=1952, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2=1956,1957,1958, &end # # 125 THR HB 125 THR MG2 2.80 (# 1632:25 Unique 2.30, 2.64 A) &rst ixpk= 1632, nxpk= 25, iat=1954, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2=1956,1957,1958, &end # # 0 AMB 25-2:1633 0 AMB 25-1:1633 4.50 (# 1633:25 Double Ambig) &rst ixpk= 1633, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.18, r4= 8.93, igr1=1966,1967,1966,1967, igr2=1940,1941,1942,1944,1945,1946,1956,1957,1958, &end # # 0 AMB 25-2:1634 0 AMB 25-1:1634 3.50 (# 1634:25 Double Ambig) &rst ixpk= 1634, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.80, r4= 7.55, igr1=1925,1926,1981,1982,2200,2201, igr2=1956,1957,1958,1940,1941,1942,1944,1945,1946, &end # # 124 VAL HB 124 VAL MGX 2.80 (# 1635:25 Unique 2.22, 2.63 A) &rst ixpk= 1635, nxpk= 25, iat=1938, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1940,1941,1942,1944,1945,1946, &end # # 142 LEU MDX 124 VAL MGX 3.50 (# 1636:25 Unique 2.00, 4.77 A) &rst ixpk= 1636, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=2219,2220,2221,2223,2224,2225, igr2=1940,1941,1942,1944,1945,1946, &end # # 106 VAL HB 106 VAL MGX 2.80 (# 1637:25 Unique 2.23, 2.63 A) &rst ixpk= 1637, nxpk= 25, iat=1647, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1649,1650,1651,1653,1654,1655, &end # # 142 LEU MDY 106 VAL MGX 2.80 (# 1638:25 Unique 2.11, 4.89 A) &rst ixpk= 1638, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1=2219,2220,2221,2223,2224,2225, igr2=1649,1650,1651,1653,1654,1655, &end # # 78 ILE HB 87 VAL MGY 4.50 (# 1639:25 Unique 4.27, 5.76 A) &rst ixpk= 1639, nxpk= 25, iat=1238, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1362,1363,1364,1366,1367,1368, &end # # 64 GLY HA+ 87 VAL MGY 4.50 (# 1640:25 Unique 4.03, 6.74 A) &rst ixpk= 1640, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1024,1025, igr2=1362,1363,1364,1366,1367,1368, &end # # 64 GLY HA- 87 VAL MGY 4.50 (# 1641:25 Unique 4.03, 6.74 A) &rst ixpk= 1641, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1024,1025, igr2=1362,1363,1364,1366,1367,1368, &end # # 87 VAL HA 87 VAL MGY 2.80 (# 1642:25 Unique 2.41, 3.11 A) &rst ixpk= 1642, nxpk= 25, iat=1358, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1362,1363,1364,1366,1367,1368, &end # # 87 VAL HB 87 VAL MGY 2.80 (# 1643:25 Unique 2.22, 2.63 A) &rst ixpk= 1643, nxpk= 25, iat=1360, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1362,1363,1364,1366,1367,1368, &end # # 0 AMB 25-2:1644 87 VAL MGY 2.80 (# 1644:25 Single Ambig) &rst ixpk= 1644, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.71, r4= 6.46, igr1=1012,1013,1014,1016,1017,1018,1297,1298,1299,1301, 1302,1303, igr2=1362,1363,1364,1366,1367,1368, &end # # 144 TYR HB- 103 THR MG2 5.50 (# 1645:25 Unique 5.27, 6.46 A) &rst ixpk= 1645, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=2243,2244, igr2=1607,1608,1609, &end # # 37 THR HB 37 THR MG2 2.80 (# 1646:25 Unique 2.38, 2.64 A) &rst ixpk= 1646, nxpk= 25, iat= 592, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2= 594, 595, 596, &end # # 38 GLU HB+ 37 THR MG2 4.50 (# 1647:25 Unique 4.26, 5.80 A) &rst ixpk= 1647, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 606, 607, igr2= 594, 595, 596, &end # # 140 LEU HA 124 VAL MGY 5.50 (# 1648:25 Unique 4.12, 5.77 A) &rst ixpk= 1648, nxpk= 25, iat=2179, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2=1940,1941,1942,1944,1945,1946, &end # # 124 VAL HA 124 VAL MGY 2.80 (# 1649:25 Unique 2.30, 3.11 A) &rst ixpk= 1649, nxpk= 25, iat=1936, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1940,1941,1942,1944,1945,1946, &end # # 118 LYS HE+ 124 VAL MGY 4.50 (# 1650:25 Unique 1.99, 4.28 A) &rst ixpk= 1650, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1838,1839, igr2=1940,1941,1942,1944,1945,1946, &end # # 124 VAL HB 124 VAL MGY 2.80 (# 1651:25 Unique 2.22, 2.63 A) &rst ixpk= 1651, nxpk= 25, iat=1938, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1940,1941,1942,1944,1945,1946, &end # # 140 LEU HB+ 124 VAL MGY 2.80 (# 1652:25 Unique 2.14, 4.32 A) &rst ixpk= 1652, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=2181,2182, igr2=1940,1941,1942,1944,1945,1946, &end # # 0 AMB 25-2:1653 124 VAL MGY 2.80 (# 1653:25 Single Ambig) &rst ixpk= 1653, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1=2181,2182,1978,1979, igr2=1940,1941,1942,1944,1945,1946, &end # # 142 LEU MDX 124 VAL MGY 2.80 (# 1654:25 Unique 2.00, 4.77 A) &rst ixpk= 1654, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1=2219,2220,2221,2223,2224,2225, igr2=1940,1941,1942,1944,1945,1946, &end # # 113 ALA MB 106 VAL MGX 2.80 (# 1655:25 Unique 1.96, 4.36 A) &rst ixpk= 1655, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1=1755,1756,1757, igr2=1649,1650,1651,1653,1654,1655, &end # # 31 LEU HA 31 LEU MDX 2.80 (# 1656:25 Unique 2.16, 3.98 A) &rst ixpk= 1656, nxpk= 25, iat= 490, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2= 497, 498, 499, 501, 502, 503, &end # # 0 AMB 25-2:1657 31 LEU MDX 3.50 (# 1657:25 Single Ambig) &rst ixpk= 1657, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=1692,1693, 492, 493, igr2= 497, 498, 499, 501, 502, 503, &end # # 31 LEU HB- 31 LEU MDX 3.50 (# 1658:25 Unique 2.00, 3.24 A) &rst ixpk= 1658, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 492, 493, igr2= 497, 498, 499, 501, 502, 503, &end # # 31 LEU HG 31 LEU MDX 2.80 (# 1659:25 Unique 2.22, 2.63 A) &rst ixpk= 1659, nxpk= 25, iat= 495, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2= 497, 498, 499, 501, 502, 503, &end # # 103 THR HB 103 THR MG2 2.80 (# 1661:25 Unique 2.24, 2.64 A) &rst ixpk= 1661, nxpk= 25, iat=1605, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2=1607,1608,1609, &end # # 0 AMB 25-2:1662 37 THR MG2 2.80 (# 1662:25 Single Ambig) &rst ixpk= 1662, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 590, 604, igr2= 594, 595, 596, &end # # 0 AMB 25-2:1663 37 THR MG2 4.50 (# 1663:25 Single Ambig) &rst ixpk= 1663, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1= 643, 644, 643, 644, 568, 569, igr2= 594, 595, 596, &end # # 140 LEU HA 140 LEU MDY 2.80 (# 1665:25 Unique 2.02, 3.94 A) &rst ixpk= 1665, nxpk= 25, iat=2179, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=2186,2187,2188,2190,2191,2192, &end # # 0 AMB 25-2:1666 140 LEU MDY 2.80 (# 1666:25 Single Ambig) &rst ixpk= 1666, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1=1975,1976,1677,1678, igr2=2186,2187,2188,2190,2191,2192, &end # # 0 AMB 25-2:1667 0 AMB 25-1:1667 2.80 (# 1667:25 Double Ambig) &rst ixpk= 1667, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1=2184,1500,1501, igr2=2186,2187,2188,2190,2191,2192,1444,1445,1446,1448, 1449,1450, &end # # 53 TRP HA 54 VAL MGX 4.50 (# 1668:25 Unique 3.27, 4.78 A) &rst ixpk= 1668, nxpk= 25, iat= 846, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 874, 875, 876, 878, 879, 880, &end # # 62 PRO HA 54 VAL MGX 5.50 (# 1669:25 Unique 3.38, 5.22 A) &rst ixpk= 1669, nxpk= 25, iat=1002, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2= 874, 875, 876, 878, 879, 880, &end # # 8 SER HB- 54 VAL MGX 3.50 (# 1670:25 Unique 2.22, 4.11 A) &rst ixpk= 1670, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 138, 139, igr2= 874, 875, 876, 878, 879, 880, &end # # 0 AMB 25-2:1671 54 VAL MGX 4.50 (# 1671:25 Single Ambig) &rst ixpk= 1671, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1=1033,1034, 848, 849, igr2= 874, 875, 876, 878, 879, 880, &end # # 54 VAL HB 54 VAL MGX 2.80 (# 1672:25 Unique 2.28, 2.63 A) &rst ixpk= 1672, nxpk= 25, iat= 872, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2= 874, 875, 876, 878, 879, 880, &end # # 0 AMB 25-2:1674 43 VAL MGX 4.50 (# 1674:25 Single Ambig) &rst ixpk= 1674, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1= 760, 621, 622, igr2= 688, 689, 690, 692, 693, 694, &end # # 27 THR HB 27 THR MG2 2.80 (# 1676:25 Unique 2.23, 2.64 A) &rst ixpk= 1676, nxpk= 25, iat= 429, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2= 431, 432, 433, &end # # 0 AMB 25-2:1677 27 THR MG2 3.50 (# 1677:25 Single Ambig) &rst ixpk= 1677, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1738,1739,1738,1739, igr2= 431, 432, 433, &end # # 26 ALA MB 27 THR MG2 2.80 (# 1678:25 Unique 2.27, 4.48 A) &rst ixpk= 1678, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.04, r4= 4.79, igr1= 419, 420, 421, igr2= 431, 432, 433, &end # # 63 VAL HA 63 VAL MGY 2.80 (# 1680:25 Unique 2.22, 3.46 A) &rst ixpk= 1680, nxpk= 25, iat=1008, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1012,1013,1014,1016,1017,1018, &end # # 57 ASN HB- 63 VAL MGY 2.80 (# 1681:25 Unique 3.18, 5.22 A) &rst ixpk= 1681, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 914, 915, igr2=1012,1013,1014,1016,1017,1018, &end # # 0 AMB 25-2:1682 63 VAL MGY 2.80 (# 1682:25 Single Ambig) &rst ixpk= 1682, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1=1010,1257,1258, igr2=1012,1013,1014,1016,1017,1018, &end # # 0 AMB 25-2:1684 0 AMB 25-1:1684 2.80 (# 1684:25 Double Ambig) &rst ixpk= 1684, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1=1381,1421, igr2=1444,1445,1446,1448,1449,1450,1409,1410,1411,1413, 1414,1415, &end # # 92 VAL HA 92 VAL MGY 2.80 (# 1685:25 Unique 2.57, 3.11 A) &rst ixpk= 1685, nxpk= 25, iat=1440, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1444,1445,1446,1448,1449,1450, &end # # 92 VAL HB 92 VAL MGY 2.80 (# 1686:25 Unique 2.31, 2.63 A) &rst ixpk= 1686, nxpk= 25, iat=1442, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1444,1445,1446,1448,1449,1450, &end # # 0 AMB 25-2:1688 92 VAL MGY 2.80 (# 1688:25 Single Ambig) &rst ixpk= 1688, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.71, r4= 6.46, igr1=1505,1506,1507,1509,1510,1511,1505,1506,1507,1509, 1510,1511, igr2=1444,1445,1446,1448,1449,1450, &end # # 90 VAL HA 90 VAL MGY 2.80 (# 1689:25 Unique 2.32, 3.11 A) &rst ixpk= 1689, nxpk= 25, iat=1405, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1409,1410,1411,1413,1414,1415, &end # # 0 AMB 25-2:1690 0 AMB 25-1:1690 2.80 (# 1690:25 Double Ambig) &rst ixpk= 1690, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.41, r4= 7.16, igr1= 15, 16, 17, 928, 929, 928, 929,1407, igr2=1297,1298,1299,1301,1302,1303, 27, 28, 29, 31, 32, 33,1409,1410,1411,1413,1414,1415, &end # # 0 AMB 25-2:1691 0 AMB 25-1:1691 2.80 (# 1691:25 Double Ambig) &rst ixpk= 1691, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.71, r4= 6.46, igr1= 80, 81, 82,1247,1248,1249, igr2=1409,1410,1411,1413,1414,1415,1444,1445,1446,1448, 1449,1450, &end # # 82 VAL HA 82 VAL MGX 2.80 (# 1692:25 Unique 2.14, 3.42 A) &rst ixpk= 1692, nxpk= 25, iat=1293, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1297,1298,1299,1301,1302,1303, &end # # 0 AMB 25-2:1693 82 VAL MGX 2.80 (# 1693:25 Single Ambig) &rst ixpk= 1693, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1=1257,1258,1010, igr2=1297,1298,1299,1301,1302,1303, &end # # 82 VAL HB 82 VAL MGX 2.80 (# 1694:25 Unique 2.22, 2.63 A) &rst ixpk= 1694, nxpk= 25, iat=1295, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1297,1298,1299,1301,1302,1303, &end # # 0 AMB 25-2:1696 0 AMB 25-1:1696 2.80 (# 1696:25 Double Ambig) &rst ixpk= 1696, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1= 225,1779,1780, igr2= 278, 279, 280, 282, 283, 284,1767,1768,1769,1771, 1772,1773, &end # # 0 AMB 25-2:1697 0 AMB 25-1:1697 3.50 (# 1697:25 Double Ambig) &rst ixpk= 1697, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1= 700,1675, igr2= 278, 279, 280, 282, 283, 284,1767,1768,1769,1771, 1772,1773, &end # # 0 AMB 25-2:1698 0 AMB 25-1:1698 2.80 (# 1698:25 Double Ambig) &rst ixpk= 1698, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.34, r4= 6.09, igr1=1763, 274, 773, 774, igr2=1767,1768,1769,1771,1772,1773, 278, 279, 280, 282, 283, 284, &end # # 0 AMB 25-2:1699 0 AMB 25-1:1699 5.50 (# 1699:25 Double Ambig) &rst ixpk= 1699, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3=11.22, r4=11.97, igr1= 708, 709, 708, 709,1342,1343, igr2= 278, 279, 280, 282, 283, 284,1297,1298,1299,1301, 1302,1303, &end # # 79 ASP HB+ 82 VAL MGX 3.50 (# 1700:25 Unique 2.32, 4.88 A) &rst ixpk= 1700, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1257,1258, igr2=1297,1298,1299,1301,1302,1303, &end # # 114 VAL HB 114 VAL MGY 2.80 (# 1701:25 Unique 2.23, 2.63 A) &rst ixpk= 1701, nxpk= 25, iat=1765, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1767,1768,1769,1771,1772,1773, &end # # 0 AMB 25-2:1702 0 AMB 25-1:1702 2.80 (# 1702:25 Double Ambig) &rst ixpk= 1702, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.71, r4= 6.46, igr1= 702, 703, 257, 258,1835,1836, igr2= 278, 279, 280, 282, 283, 284,1767,1768,1769,1771, 1772,1773, &end # # 0 AMB 25-2:1703 17 VAL MGY 2.80 (# 1703:25 Single Ambig) &rst ixpk= 1703, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1= 705, 706, 705, 706, igr2= 278, 279, 280, 282, 283, 284, &end # # 0 AMB 25-2:1705 145 VAL MGY 2.80 (# 1705:25 Single Ambig) &rst ixpk= 1705, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1=1916,1917,1916,1917, igr2=2266,2267,2268,2270,2271,2272, &end # # 0 AMB 25-2:1706 0 AMB 25-1:1706 2.80 (# 1706:25 Double Ambig) &rst ixpk= 1706, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.34, r4= 6.09, igr1= 93, 94,1919,1920, igr2= 874, 875, 876, 878, 879, 880,2266,2267,2268,2270, 2271,2272, &end # # 0 AMB 25-2:1707 0 AMB 25-1:1707 2.80 (# 1707:25 Double Ambig) &rst ixpk= 1707, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.54, r4= 6.29, igr1= 93, 94,2287,2288,2289, igr2= 874, 875, 876, 878, 879, 880,2266,2267,2268,2270, 2271,2272, &end # # 120 VAL HA 120 VAL MGY 2.80 (# 1708:25 Unique 2.26, 3.11 A) &rst ixpk= 1708, nxpk= 25, iat=1871, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1875,1876,1877,1879,1880,1881, &end # # 0 AMB 25-2:1709 120 VAL MGY 5.50 (# 1709:25 Single Ambig) &rst ixpk= 1709, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.34, r4=10.09, igr1=1389,1390,1389,1390, igr2=1875,1876,1877,1879,1880,1881, &end # # 120 VAL HB 120 VAL MGY 2.80 (# 1710:25 Unique 2.22, 2.63 A) &rst ixpk= 1710, nxpk= 25, iat=1873, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1875,1876,1877,1879,1880,1881, &end # # 130 VAL HA 130 VAL MGY 2.80 (# 1711:25 Unique 2.19, 3.33 A) &rst ixpk= 1711, nxpk= 25, iat=2023, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=2027,2028,2029,2031,2032,2033, &end # # 136 PRO HA 130 VAL MGY 2.80 (# 1712:25 Unique 2.91, 5.13 A) &rst ixpk= 1712, nxpk= 25, iat=2119, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=2027,2028,2029,2031,2032,2033, &end # # 134 GLY HA+ 130 VAL MGY 4.50 (# 1713:25 Unique 2.33, 4.38 A) &rst ixpk= 1713, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2082,2083, igr2=2027,2028,2029,2031,2032,2033, &end # # 134 GLY HA- 130 VAL MGY 4.50 (# 1714:25 Unique 2.33, 4.38 A) &rst ixpk= 1714, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2082,2083, igr2=2027,2028,2029,2031,2032,2033, &end # # 0 AMB 25-2:1715 130 VAL MGY 3.50 (# 1715:25 Single Ambig) &rst ixpk= 1715, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=2151,2152,2116,2117,2013,2014, igr2=2027,2028,2029,2031,2032,2033, &end # # 129 GLU HB+ 130 VAL MGY 3.50 (# 1716:25 Unique 2.49, 4.48 A) &rst ixpk= 1716, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2010,2011, igr2=2027,2028,2029,2031,2032,2033, &end # # 130 VAL HB 130 VAL MGY 2.80 (# 1717:25 Unique 2.30, 2.63 A) &rst ixpk= 1717, nxpk= 25, iat=2025, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=2027,2028,2029,2031,2032,2033, &end # # 62 PRO HA 56 VAL MGY 2.80 (# 1718:25 Unique 2.12, 4.43 A) &rst ixpk= 1718, nxpk= 25, iat=1002, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2= 900, 901, 902, 904, 905, 906, &end # # 60 ASP HA 56 VAL MGY 3.50 (# 1719:25 Unique 2.88, 4.00 A) &rst ixpk= 1719, nxpk= 25, iat= 965, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 900, 901, 902, 904, 905, 906, &end # # 0 AMB 25-2:1720 56 VAL MGY 4.50 (# 1720:25 Single Ambig) &rst ixpk= 1720, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1= 96, 97, 96, 97, igr2= 900, 901, 902, 904, 905, 906, &end # # 56 VAL HB 56 VAL MGY 2.80 (# 1721:25 Unique 2.25, 2.63 A) &rst ixpk= 1721, nxpk= 25, iat= 898, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2= 900, 901, 902, 904, 905, 906, &end # # 6 ARG HG+ 56 VAL MGY 3.50 (# 1722:25 Unique 2.61, 4.66 A) &rst ixpk= 1722, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 93, 94, igr2= 900, 901, 902, 904, 905, 906, &end # # 6 ARG HG- 56 VAL MGY 3.50 (# 1723:25 Unique 2.61, 4.66 A) &rst ixpk= 1723, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 93, 94, igr2= 900, 901, 902, 904, 905, 906, &end # # 0 AMB 25-2:1724 56 VAL MGY 3.50 (# 1724:25 Single Ambig) &rst ixpk= 1724, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.14, r4= 7.89, igr1= 874, 875, 876, 878, 879, 880,1012,1013,1014,1016, 1017,1018, igr2= 900, 901, 902, 904, 905, 906, &end # # 0 AMB 25-2:1725 56 VAL MGY 5.50 (# 1725:25 Single Ambig) &rst ixpk= 1725, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.99, r4=10.74, igr1= 967, 968, 982, 983, 982, 983, igr2= 900, 901, 902, 904, 905, 906, &end # # 0 AMB 25-2:1726 43 VAL MGX 5.50 (# 1726:25 Single Ambig) &rst ixpk= 1726, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3=12.00, r4=12.75, igr1= 672, 673, 674, 676, 677, 678, 278, 279, 280, 282, 283, 284, 278, 279, 280, 282, 283, 284, igr2= 688, 689, 690, 692, 693, 694, &end # # 0 AMB 25-2:1727 43 VAL MGX 2.80 (# 1727:25 Single Ambig) &rst ixpk= 1727, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.71, r4= 6.46, igr1= 762, 763, 764, 766, 767, 768, 762, 763, 764, 766, 767, 768, igr2= 688, 689, 690, 692, 693, 694, &end # # 20 TRP HB+ 43 VAL MGX 3.50 (# 1729:25 Unique 3.16, 4.89 A) &rst ixpk= 1729, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 321, 322, igr2= 688, 689, 690, 692, 693, 694, &end # # 0 AMB 25-2:1730 43 VAL MGX 2.80 (# 1730:25 Single Ambig) &rst ixpk= 1730, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 684, 638, igr2= 688, 689, 690, 692, 693, 694, &end # # 0 AMB 25-2:1731 43 VAL MGX 5.50 (# 1731:25 Single Ambig) &rst ixpk= 1731, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.99, r4=10.74, igr1= 643, 644, 640, 641, 640, 641, igr2= 688, 689, 690, 692, 693, 694, &end # # 39 LEU HB+ 43 VAL MGX 4.50 (# 1732:25 Unique 2.88, 5.82 A) &rst ixpk= 1732, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 621, 622, igr2= 688, 689, 690, 692, 693, 694, &end # # 42 LEU HG 43 VAL MGX 3.50 (# 1733:25 Unique 2.20, 4.40 A) &rst ixpk= 1733, nxpk= 25, iat= 670, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 688, 689, 690, 692, 693, 694, &end # # 43 VAL HB 43 VAL MGX 2.80 (# 1734:25 Unique 2.22, 2.63 A) &rst ixpk= 1734, nxpk= 25, iat= 686, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2= 688, 689, 690, 692, 693, 694, &end # # 2 VAL HA 2 VAL MGX 2.80 (# 1736:25 Unique 2.23, 3.17 A) &rst ixpk= 1736, nxpk= 25, iat= 23, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2= 27, 28, 29, 31, 32, 33, &end # # 2 VAL HB 2 VAL MGX 2.80 (# 1737:25 Unique 2.22, 2.63 A) &rst ixpk= 1737, nxpk= 25, iat= 25, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2= 27, 28, 29, 31, 32, 33, &end # # 58 GLU HA 2 VAL MGY 3.50 (# 1738:25 Unique 2.14, 4.79 A) &rst ixpk= 1738, nxpk= 25, iat= 926, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 27, 28, 29, 31, 32, 33, &end # # 0 AMB 25-2:1739 145 VAL MGY 2.80 (# 1739:25 Single Ambig) &rst ixpk= 1739, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=2262,2285, igr2=2266,2267,2268,2270,2271,2272, &end # # 123 LYS HE- 145 VAL MGY 4.50 (# 1740:25 Unique 4.90, 6.52 A) &rst ixpk= 1740, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1925,1926, igr2=2266,2267,2268,2270,2271,2272, &end # # 145 VAL HB 145 VAL MGY 2.80 (# 1741:25 Unique 2.23, 2.63 A) &rst ixpk= 1741, nxpk= 25, iat=2264, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=2266,2267,2268,2270,2271,2272, &end # # 123 LYS HD- 145 VAL MGY 2.80 (# 1742:25 Unique 2.68, 4.57 A) &rst ixpk= 1742, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1922,1923, igr2=2266,2267,2268,2270,2271,2272, &end # # 0 AMB 25-2:1743 43 VAL MGY 3.50 (# 1743:25 Single Ambig) &rst ixpk= 1743, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 700, 755, igr2= 688, 689, 690, 692, 693, 694, &end # # 0 AMB 25-2:1744 43 VAL MGY 2.80 (# 1744:25 Single Ambig) &rst ixpk= 1744, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.11, r4= 6.86, igr1= 672, 673, 674, 676, 677, 678, 278, 279, 280, 282, 283, 284, 278, 279, 280, 282, 283, 284, igr2= 688, 689, 690, 692, 693, 694, &end # # 91 LEU HG 55 ALA MB 2.80 (# 1745:25 Unique 2.00, 2.49 A) &rst ixpk= 1745, nxpk= 25, iat=1426, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2= 888, 889, 890, &end # # 0 AMB 25-2:1746 120 VAL MGX 3.50 (# 1746:25 Single Ambig) &rst ixpk= 1746, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1808,1809,1808,1809,1461,1462, igr2=1875,1876,1877,1879,1880,1881, &end # # 120 VAL HA 120 VAL MGX 2.80 (# 1747:25 Unique 2.26, 3.11 A) &rst ixpk= 1747, nxpk= 25, iat=1871, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1875,1876,1877,1879,1880,1881, &end # # 117 TYR HA 120 VAL MGX 2.80 (# 1748:25 Unique 2.27, 4.69 A) &rst ixpk= 1748, nxpk= 25, iat=1806, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1875,1876,1877,1879,1880,1881, &end # # 120 VAL HB 120 VAL MGX 2.80 (# 1749:25 Unique 2.22, 2.63 A) &rst ixpk= 1749, nxpk= 25, iat=1873, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1875,1876,1877,1879,1880,1881, &end # # 92 VAL MGX 120 VAL MGX 2.80 (# 1750:25 Unique 2.31, 5.03 A) &rst ixpk= 1750, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1=1444,1445,1446,1448,1449,1450, igr2=1875,1876,1877,1879,1880,1881, &end # # 0 AMB 25-2:1751 43 VAL MGY 2.80 (# 1751:25 Single Ambig) &rst ixpk= 1751, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 684, 638, igr2= 688, 689, 690, 692, 693, 694, &end # # 42 LEU HG 43 VAL MGY 4.50 (# 1752:25 Unique 2.20, 4.40 A) &rst ixpk= 1752, nxpk= 25, iat= 670, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 688, 689, 690, 692, 693, 694, &end # # 39 LEU HB- 43 VAL MGY 2.80 (# 1753:25 Unique 2.88, 5.82 A) &rst ixpk= 1753, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 621, 622, igr2= 688, 689, 690, 692, 693, 694, &end # # 43 VAL HB 43 VAL MGY 2.80 (# 1754:25 Unique 2.22, 2.63 A) &rst ixpk= 1754, nxpk= 25, iat= 686, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2= 688, 689, 690, 692, 693, 694, &end # # 0 AMB 25-2:1755 43 VAL MGY 2.80 (# 1755:25 Single Ambig) &rst ixpk= 1755, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.71, r4= 6.46, igr1= 762, 763, 764, 766, 767, 768, 762, 763, 764, 766, 767, 768, igr2= 688, 689, 690, 692, 693, 694, &end # # 147 ALA HA 147 ALA MB 2.80 (# 1757:25 Unique 2.22, 2.63 A) &rst ixpk= 1757, nxpk= 25, iat=2285, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2=2287,2288,2289, &end # # 82 VAL HA 82 VAL MGY 2.80 (# 1759:25 Unique 2.14, 3.42 A) &rst ixpk= 1759, nxpk= 25, iat=1293, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1297,1298,1299,1301,1302,1303, &end # # 79 ASP HB+ 82 VAL MGY 2.80 (# 1760:25 Unique 2.32, 4.88 A) &rst ixpk= 1760, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1257,1258, igr2=1297,1298,1299,1301,1302,1303, &end # # 0 AMB 25-2:1761 82 VAL MGY 2.80 (# 1761:25 Single Ambig) &rst ixpk= 1761, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1=1257,1258,1010, igr2=1297,1298,1299,1301,1302,1303, &end # # 82 VAL HB 82 VAL MGY 2.80 (# 1762:25 Unique 2.22, 2.63 A) &rst ixpk= 1762, nxpk= 25, iat=1295, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1297,1298,1299,1301,1302,1303, &end # # 87 VAL MGY 0 AMB 25-1:1763 2.80 (# 1763:25 Single Ambig) &rst ixpk= 1763, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.44, r4= 6.19, igr1=1362,1363,1364,1366,1367,1368, igr2=1297,1298,1299,1301,1302,1303, 888, 889, 890, &end # # 0 AMB 25-2:1765 24 VAL MGX 4.50 (# 1765:25 Single Ambig) &rst ixpk= 1765, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 343, 389, igr2= 393, 394, 395, 397, 398, 399, &end # # 36 ARG HD+ 24 VAL MGX 3.50 (# 1766:25 Unique 2.00, 4.68 A) &rst ixpk= 1766, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 574, 575, igr2= 393, 394, 395, 397, 398, 399, &end # # 36 ARG HD- 24 VAL MGX 3.50 (# 1767:25 Unique 2.00, 4.68 A) &rst ixpk= 1767, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 574, 575, igr2= 393, 394, 395, 397, 398, 399, &end # # 28 HIS HB+ 24 VAL MGX 4.50 (# 1768:25 Unique 2.00, 4.28 A) &rst ixpk= 1768, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 443, 444, igr2= 393, 394, 395, 397, 398, 399, &end # # 24 VAL HB 24 VAL MGX 3.50 (# 1769:25 Unique 2.22, 2.63 A) &rst ixpk= 1769, nxpk= 25, iat= 391, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 393, 394, 395, 397, 398, 399, &end # # 31 LEU MDY 24 VAL MGX 3.50 (# 1770:25 Unique 2.00, 5.06 A) &rst ixpk= 1770, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 497, 498, 499, 501, 502, 503, igr2= 393, 394, 395, 397, 398, 399, &end # # 110 ASN HB+ 113 ALA MB 4.50 (# 1771:25 Unique 2.01, 4.61 A) &rst ixpk= 1771, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1709,1710, igr2=1755,1756,1757, &end # # 0 AMB 25-2:1772 113 ALA MB 4.50 (# 1772:25 Single Ambig) &rst ixpk= 1772, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1738,1739,1738,1739, igr2=1755,1756,1757, &end # # 106 VAL MGY 113 ALA MB 2.80 (# 1773:25 Unique 1.96, 4.36 A) &rst ixpk= 1773, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1=1649,1650,1651,1653,1654,1655, igr2=1755,1756,1757, &end # # 0 AMB 25-2:1776 145 VAL MGX 2.80 (# 1776:25 Single Ambig) &rst ixpk= 1776, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=2262,2285, igr2=2266,2267,2268,2270,2271,2272, &end # # 144 TYR HA 145 VAL MGX 4.50 (# 1777:25 Unique 3.96, 5.85 A) &rst ixpk= 1777, nxpk= 25, iat=2241, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=2266,2267,2268,2270,2271,2272, &end # # 145 VAL HB 145 VAL MGX 2.80 (# 1778:25 Unique 2.23, 2.63 A) &rst ixpk= 1778, nxpk= 25, iat=2264, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=2266,2267,2268,2270,2271,2272, &end # # 0 AMB 25-2:1779 145 VAL MGX 2.80 (# 1779:25 Single Ambig) &rst ixpk= 1779, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1=1916,1917,1916,1917, igr2=2266,2267,2268,2270,2271,2272, &end # # 123 LYS HD- 145 VAL MGX 2.80 (# 1780:25 Unique 2.68, 4.57 A) &rst ixpk= 1780, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1922,1923, igr2=2266,2267,2268,2270,2271,2272, &end # # 0 AMB 25-2:1781 145 VAL MGX 2.80 (# 1781:25 Single Ambig) &rst ixpk= 1781, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.94, r4= 5.69, igr1=1919,1920,2233,2234,2235, igr2=2266,2267,2268,2270,2271,2272, &end # # 26 ALA HA 26 ALA MB 2.80 (# 1782:25 Unique 2.22, 2.63 A) &rst ixpk= 1782, nxpk= 25, iat= 417, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2= 419, 420, 421, &end # # 23 SER HA 26 ALA MB 3.50 (# 1783:25 Unique 2.81, 4.03 A) &rst ixpk= 1783, nxpk= 25, iat= 378, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 419, 420, 421, &end # # 80 PRO HB+ 26 ALA MB 3.50 (# 1784:25 Unique 2.09, 3.72 A) &rst ixpk= 1784, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1272,1273, igr2= 419, 420, 421, &end # # 27 THR MG2 26 ALA MB 2.80 (# 1785:25 Unique 2.27, 4.48 A) &rst ixpk= 1785, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.04, r4= 4.79, igr1= 431, 432, 433, igr2= 419, 420, 421, &end # # 113 ALA HA 113 ALA MB 2.80 (# 1787:25 Unique 2.22, 2.63 A) &rst ixpk= 1787, nxpk= 25, iat=1753, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2=1755,1756,1757, &end # # 114 VAL MGX 113 ALA MB 3.50 (# 1788:25 Unique 3.45, 6.43 A) &rst ixpk= 1788, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1767,1768,1769,1771,1772,1773, igr2=1755,1756,1757, &end # # 68 LEU MDY 99 ALA MB 2.80 (# 1789:25 Unique 2.71, 4.50 A) &rst ixpk= 1789, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1=1094,1095,1096,1098,1099,1100, igr2=1547,1548,1549, &end # # 99 ALA HA 99 ALA MB 2.80 (# 1790:25 Unique 2.30, 2.63 A) &rst ixpk= 1790, nxpk= 25, iat=1545, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2=1547,1548,1549, &end # # 71 GLN HA 99 ALA MB 2.80 (# 1791:25 Unique 1.99, 2.41 A) &rst ixpk= 1791, nxpk= 25, iat=1124, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2=1547,1548,1549, &end # # 100 PRO HD+ 99 ALA MB 3.50 (# 1792:25 Unique 3.75, 4.59 A) &rst ixpk= 1792, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1554,1555, igr2=1547,1548,1549, &end # # 71 GLN HB+ 99 ALA MB 2.80 (# 1793:25 Unique 2.00, 4.04 A) &rst ixpk= 1793, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1126,1127, igr2=1547,1548,1549, &end # # 71 GLN HG- 99 ALA MB 2.80 (# 1794:25 Unique 1.96, 3.36 A) &rst ixpk= 1794, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1129,1130, igr2=1547,1548,1549, &end # # 71 GLN HB- 99 ALA MB 3.50 (# 1795:25 Unique 2.00, 4.04 A) &rst ixpk= 1795, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1126,1127, igr2=1547,1548,1549, &end # # 102 LEU MDX 99 ALA MB 2.80 (# 1797:25 Unique 2.80, 5.27 A) &rst ixpk= 1797, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1=1591,1592,1593,1595,1596,1597, igr2=1547,1548,1549, &end # # 68 LEU MDX 99 ALA MB 2.80 (# 1798:25 Unique 2.71, 4.50 A) &rst ixpk= 1798, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1=1094,1095,1096,1098,1099,1100, igr2=1547,1548,1549, &end # # 100 PRO HD- 99 ALA MB 4.50 (# 1799:25 Unique 3.75, 4.59 A) &rst ixpk= 1799, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1554,1555, igr2=1547,1548,1549, &end # # 63 VAL HA 63 VAL MGX 3.50 (# 1800:25 Unique 2.22, 3.46 A) &rst ixpk= 1800, nxpk= 25, iat=1008, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1012,1013,1014,1016,1017,1018, &end # # 0 AMB 25-2:1802 63 VAL MGX 2.80 (# 1802:25 Single Ambig) &rst ixpk= 1802, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.71, r4= 6.46, igr1=1362,1363,1364,1366,1367,1368,1297,1298,1299,1301, 1302,1303, igr2=1012,1013,1014,1016,1017,1018, &end # # 0 AMB 25-2:1803 95 ALA MB 4.50 (# 1803:25 Single Ambig) &rst ixpk= 1803, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1498,1421, igr2=1490,1491,1492, &end # # 95 ALA HA 95 ALA MB 2.80 (# 1804:25 Unique 2.28, 2.63 A) &rst ixpk= 1804, nxpk= 25, iat=1488, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2=1490,1491,1492, &end # # 0 AMB 25-2:1805 95 ALA MB 2.80 (# 1805:25 Single Ambig) &rst ixpk= 1805, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.40, r4= 5.15, igr1=1060,1061,1062,1089,1090, igr2=1490,1491,1492, &end # # 0 AMB 25-2:1806 95 ALA MB 3.50 (# 1806:25 Single Ambig) &rst ixpk= 1806, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.06, r4= 6.81, igr1=1444,1445,1446,1448,1449,1450,1547,1548,1549, igr2=1490,1491,1492, &end # # 68 LEU MDY 95 ALA MB 2.80 (# 1807:25 Unique 1.99, 3.90 A) &rst ixpk= 1807, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1=1094,1095,1096,1098,1099,1100, igr2=1490,1491,1492, &end # # 3 ILE HA 3 ILE MG2 3.50 (# 1808:25 Unique 2.34, 3.04 A) &rst ixpk= 1808, nxpk= 25, iat= 39, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 43, 44, 45, &end # # 90 VAL HB 3 ILE MG2 4.50 (# 1809:25 Unique 3.39, 4.34 A) &rst ixpk= 1809, nxpk= 25, iat=1407, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 43, 44, 45, &end # # 3 ILE HB 3 ILE MG2 2.80 (# 1810:25 Unique 2.34, 2.63 A) &rst ixpk= 1810, nxpk= 25, iat= 41, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2= 43, 44, 45, &end # # 3 ILE HG1- 3 ILE MG2 3.50 (# 1811:25 Unique 2.42, 3.51 A) &rst ixpk= 1811, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 47, 48, igr2= 43, 44, 45, &end # # 87 VAL HA 3 ILE MG2 4.50 (# 1812:25 Unique 3.62, 4.99 A) &rst ixpk= 1812, nxpk= 25, iat=1358, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 43, 44, 45, &end # # 63 VAL HB 63 VAL MGX 2.80 (# 1813:25 Unique 2.22, 2.63 A) &rst ixpk= 1813, nxpk= 25, iat=1010, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1012,1013,1014,1016,1017,1018, &end # # 0 AMB 25-2:1815 50 ALA MB 4.50 (# 1815:25 Single Ambig) &rst ixpk= 1815, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1= 815, 816, 815, 816, 818, 819, igr2= 805, 806, 807, &end # # 50 ALA HA 50 ALA MB 2.80 (# 1816:25 Unique 2.24, 2.63 A) &rst ixpk= 1816, nxpk= 25, iat= 803, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2= 805, 806, 807, &end # # 0 AMB 25-2:1817 50 ALA MB 2.80 (# 1817:25 Single Ambig) &rst ixpk= 1817, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.04, r4= 4.79, igr1= 755, 812, 813, igr2= 805, 806, 807, &end # # 51 PRO HD- 50 ALA MB 2.80 (# 1818:25 Unique 2.69, 4.09 A) &rst ixpk= 1818, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 812, 813, igr2= 805, 806, 807, &end # # 52 LEU HG 50 ALA MB 3.50 (# 1819:25 Unique 2.92, 3.79 A) &rst ixpk= 1819, nxpk= 25, iat= 832, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 805, 806, 807, &end # # 52 LEU MDY 50 ALA MB 2.80 (# 1820:25 Unique 2.23, 5.21 A) &rst ixpk= 1820, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1= 834, 835, 836, 838, 839, 840, igr2= 805, 806, 807, &end # # 60 ASP HA 56 VAL MGX 2.80 (# 1821:25 Unique 2.88, 4.00 A) &rst ixpk= 1821, nxpk= 25, iat= 965, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2= 900, 901, 902, 904, 905, 906, &end # # 4 SER HB+ 56 VAL MGX 3.50 (# 1822:25 Unique 2.42, 5.30 A) &rst ixpk= 1822, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 60, 61, igr2= 900, 901, 902, 904, 905, 906, &end # # 6 ARG HG+ 56 VAL MGX 5.50 (# 1823:25 Unique 2.61, 4.66 A) &rst ixpk= 1823, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1= 93, 94, igr2= 900, 901, 902, 904, 905, 906, &end # # 62 PRO HA 56 VAL MGX 3.50 (# 1824:25 Unique 2.12, 4.43 A) &rst ixpk= 1824, nxpk= 25, iat=1002, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 900, 901, 902, 904, 905, 906, &end # # 56 VAL HB 56 VAL MGX 2.80 (# 1825:25 Unique 2.25, 2.63 A) &rst ixpk= 1825, nxpk= 25, iat= 898, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2= 900, 901, 902, 904, 905, 906, &end # # 6 ARG HG- 56 VAL MGX 4.50 (# 1826:25 Unique 2.61, 4.66 A) &rst ixpk= 1826, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 93, 94, igr2= 900, 901, 902, 904, 905, 906, &end # # 33 ALA HA 33 ALA MB 2.80 (# 1829:25 Unique 2.22, 2.63 A) &rst ixpk= 1829, nxpk= 25, iat= 520, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2= 522, 523, 524, &end # # 34 GLU HG- 33 ALA MB 4.50 (# 1830:25 Unique 3.37, 5.48 A) &rst ixpk= 1830, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 535, 536, igr2= 522, 523, 524, &end # # 0 AMB 25-2:1831 33 ALA MB 3.50 (# 1831:25 Single Ambig) &rst ixpk= 1831, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 532, 533, 568, 569, igr2= 522, 523, 524, &end # # 32 SER HA 33 ALA MB 4.50 (# 1833:25 Unique 4.33, 5.16 A) &rst ixpk= 1833, nxpk= 25, iat= 509, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 522, 523, 524, &end # # 0 AMB 25-2:1835 18 ALA MB 2.80 (# 1835:25 Single Ambig) &rst ixpk= 1835, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 290, 240, igr2= 292, 293, 294, &end # # 22 ARG HD- 18 ALA MB 4.50 (# 1836:25 Unique 4.14, 6.24 A) &rst ixpk= 1836, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 362, 363, igr2= 292, 293, 294, &end # # 0 AMB 25-2:1839 18 ALA MB 3.50 (# 1839:25 Single Ambig) &rst ixpk= 1839, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 278, 279, 280, 282, 283, 284, 278, 279, 280, 282, 283, 284, igr2= 292, 293, 294, &end # # 91 LEU HA 66 MET ME 4.50 (# 1840:25 Unique 4.20, 5.24 A) &rst ixpk= 1840, nxpk= 25, iat=1421, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1060,1061,1062, &end # # 95 ALA HA 66 MET ME 2.80 (# 1841:25 Unique 2.39, 3.53 A) &rst ixpk= 1841, nxpk= 25, iat=1488, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2=1060,1061,1062, &end # # 53 TRP HB+ 66 MET ME 2.80 (# 1842:25 Unique 2.88, 4.31 A) &rst ixpk= 1842, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 848, 849, igr2=1060,1061,1062, &end # # 53 TRP HB- 66 MET ME 2.80 (# 1843:25 Unique 2.88, 4.31 A) &rst ixpk= 1843, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 848, 849, igr2=1060,1061,1062, &end # # 66 MET HG+ 66 MET ME 2.80 (# 1844:25 Unique 2.15, 3.56 A) &rst ixpk= 1844, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1056,1057, igr2=1060,1061,1062, &end # # 66 MET HG- 66 MET ME 2.80 (# 1845:25 Unique 2.15, 3.56 A) &rst ixpk= 1845, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1056,1057, igr2=1060,1061,1062, &end # # 66 MET HB+ 66 MET ME 3.50 (# 1846:25 Unique 2.82, 3.85 A) &rst ixpk= 1846, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1053,1054, igr2=1060,1061,1062, &end # # 95 ALA MB 66 MET ME 2.80 (# 1847:25 Unique 2.67, 4.26 A) &rst ixpk= 1847, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.04, r4= 4.79, igr1=1490,1491,1492, igr2=1060,1061,1062, &end # # 98 MET ME 66 MET ME 3.50 (# 1848:25 Unique 2.29, 4.18 A) &rst ixpk= 1848, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1537,1538,1539, igr2=1060,1061,1062, &end # # 68 LEU MDY 66 MET ME 2.80 (# 1849:25 Unique 3.05, 6.12 A) &rst ixpk= 1849, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1=1094,1095,1096,1098,1099,1100, igr2=1060,1061,1062, &end # # 0 AMB 25-2:1850 66 MET ME 2.80 (# 1850:25 Single Ambig) &rst ixpk= 1850, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1=1094,1095,1096,1098,1099,1100,1428,1429,1430,1432, 1433,1434, igr2=1060,1061,1062, &end # # 78 ILE HA 78 ILE MG2 2.80 (# 1852:25 Unique 2.21, 2.98 A) &rst ixpk= 1852, nxpk= 25, iat=1236, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2=1240,1241,1242, &end # # 87 VAL HB 78 ILE MG2 3.50 (# 1853:25 Unique 2.19, 3.57 A) &rst ixpk= 1853, nxpk= 25, iat=1360, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1240,1241,1242, &end # # 78 ILE HB 78 ILE MG2 2.80 (# 1854:25 Unique 2.25, 2.63 A) &rst ixpk= 1854, nxpk= 25, iat=1238, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2=1240,1241,1242, &end # # 78 ILE HG1- 78 ILE MG2 3.50 (# 1855:25 Unique 2.60, 3.52 A) &rst ixpk= 1855, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1244,1245, igr2=1240,1241,1242, &end # # 130 VAL HA 130 VAL MGX 3.50 (# 1856:25 Unique 2.19, 3.33 A) &rst ixpk= 1856, nxpk= 25, iat=2023, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=2027,2028,2029,2031,2032,2033, &end # # 134 GLY HA+ 130 VAL MGX 3.50 (# 1857:25 Unique 2.33, 4.38 A) &rst ixpk= 1857, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2082,2083, igr2=2027,2028,2029,2031,2032,2033, &end # # 134 GLY HA- 130 VAL MGX 2.80 (# 1858:25 Unique 2.33, 4.38 A) &rst ixpk= 1858, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=2082,2083, igr2=2027,2028,2029,2031,2032,2033, &end # # 130 VAL HB 130 VAL MGX 2.80 (# 1859:25 Unique 2.30, 2.63 A) &rst ixpk= 1859, nxpk= 25, iat=2025, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=2027,2028,2029,2031,2032,2033, &end # # 53 TRP HB- 5 ILE MG2 3.50 (# 1860:25 Unique 2.14, 2.99 A) &rst ixpk= 1860, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 848, 849, igr2= 73, 74, 75, &end # # 5 ILE HB 5 ILE MG2 2.80 (# 1861:25 Unique 2.38, 2.63 A) &rst ixpk= 1861, nxpk= 25, iat= 71, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2= 73, 74, 75, &end # # 5 ILE HG1- 5 ILE MG2 2.80 (# 1862:25 Unique 2.40, 3.49 A) &rst ixpk= 1862, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 77, 78, igr2= 73, 74, 75, &end # # 5 ILE HG1+ 5 ILE MG2 2.80 (# 1863:25 Unique 2.40, 3.49 A) &rst ixpk= 1863, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 77, 78, igr2= 73, 74, 75, &end # # 91 LEU MDX 5 ILE MG2 3.50 (# 1864:25 Unique 2.77, 5.57 A) &rst ixpk= 1864, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1428,1429,1430,1432,1433,1434, igr2= 73, 74, 75, &end # # 5 ILE MD1 5 ILE MG2 2.80 (# 1865:25 Unique 1.99, 3.63 A) &rst ixpk= 1865, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.04, r4= 4.79, igr1= 80, 81, 82, igr2= 73, 74, 75, &end # # 57 ASN HB- 1 MET ME 4.50 (# 1866:25 Unique 2.09, 3.48 A) &rst ixpk= 1866, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 914, 915, igr2= 15, 16, 17, &end # # 3 ILE HG1+ 1 MET ME 4.50 (# 1867:25 Unique 3.59, 4.85 A) &rst ixpk= 1867, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 47, 48, igr2= 15, 16, 17, &end # # 1 MET HG+ 1 MET ME 3.50 (# 1868:25 Unique 2.11, 3.30 A) &rst ixpk= 1868, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 11, 12, igr2= 15, 16, 17, &end # # 0 AMB 25-2:1869 1 MET ME 3.50 (# 1869:25 Single Ambig) &rst ixpk= 1869, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 11, 12,1295, igr2= 15, 16, 17, &end # # 0 AMB 25-2:1870 1 MET ME 2.80 (# 1870:25 Single Ambig) &rst ixpk= 1870, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1=1297,1298,1299,1301,1302,1303,1362,1363,1364,1366, 1367,1368, igr2= 15, 16, 17, &end # # 0 AMB 25-2:1871 1 MET ME 2.80 (# 1871:25 Single Ambig) &rst ixpk= 1871, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1=1362,1363,1364,1366,1367,1368,1012,1013,1014,1016, 1017,1018, igr2= 15, 16, 17, &end # # 91 LEU MDY 5 ILE MG2 3.50 (# 1872:25 Unique 2.77, 5.57 A) &rst ixpk= 1872, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1428,1429,1430,1432,1433,1434, igr2= 73, 74, 75, &end # # 76 LEU HA 73 MET ME 4.50 (# 1873:25 Unique 4.85, 5.87 A) &rst ixpk= 1873, nxpk= 25, iat=1197, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1167,1168,1169, &end # # 104 THR HA 73 MET ME 4.50 (# 1874:25 Unique 4.08, 5.30 A) &rst ixpk= 1874, nxpk= 25, iat=1617, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1167,1168,1169, &end # # 76 LEU HB- 73 MET ME 2.80 (# 1876:25 Unique 2.30, 3.45 A) &rst ixpk= 1876, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1199,1200, igr2=1167,1168,1169, &end # # 0 AMB 25-2:1877 73 MET ME 2.80 (# 1877:25 Single Ambig) &rst ixpk= 1877, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.65, r4= 5.40, igr1=1444,1445,1446,1448,1449,1450,1202, igr2=1167,1168,1169, &end # # 0 AMB 25-2:1878 73 MET ME 2.80 (# 1878:25 Single Ambig) &rst ixpk= 1878, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1=1204,1205,1206,1208,1209,1210,1444,1445,1446,1448, 1449,1450, igr2=1167,1168,1169, &end # # 76 LEU MDX 73 MET ME 2.80 (# 1879:25 Unique 1.99, 4.36 A) &rst ixpk= 1879, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1=1204,1205,1206,1208,1209,1210, igr2=1167,1168,1169, &end # # 104 THR MG2 73 MET ME 2.80 (# 1880:25 Unique 2.81, 4.66 A) &rst ixpk= 1880, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.04, r4= 4.79, igr1=1621,1622,1623, igr2=1167,1168,1169, &end # # 64 GLY HA- 19 ILE MG2 4.50 (# 1881:25 Unique 1.99, 3.79 A) &rst ixpk= 1881, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1024,1025, igr2= 304, 305, 306, &end # # 92 VAL HA 73 MET ME 4.50 (# 1882:25 Unique 3.70, 4.64 A) &rst ixpk= 1882, nxpk= 25, iat=1440, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1167,1168,1169, &end # # 0 AMB 25-2:1883 19 ILE MG2 2.80 (# 1883:25 Single Ambig) &rst ixpk= 1883, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1236,1255, igr2= 304, 305, 306, &end # # 19 ILE HA 19 ILE MG2 3.50 (# 1884:25 Unique 2.59, 3.26 A) &rst ixpk= 1884, nxpk= 25, iat= 300, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 304, 305, 306, &end # # 79 ASP HB- 19 ILE MG2 4.50 (# 1885:25 Unique 3.09, 4.78 A) &rst ixpk= 1885, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1257,1258, igr2= 304, 305, 306, &end # # 77 PHE HB+ 19 ILE MG2 4.50 (# 1886:25 Unique 3.09, 4.31 A) &rst ixpk= 1886, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1218,1219, igr2= 304, 305, 306, &end # # 19 ILE HB 19 ILE MG2 2.80 (# 1887:25 Unique 2.30, 2.63 A) &rst ixpk= 1887, nxpk= 25, iat= 302, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2= 304, 305, 306, &end # # 19 ILE HG1- 19 ILE MG2 4.50 (# 1888:25 Unique 2.21, 3.31 A) &rst ixpk= 1888, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 308, 309, igr2= 304, 305, 306, &end # # 69 SER HA 98 MET ME 4.50 (# 1889:25 Unique 4.88, 5.82 A) &rst ixpk= 1889, nxpk= 25, iat=1106, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1537,1538,1539, &end # # 95 ALA HA 98 MET ME 2.80 (# 1890:25 Unique 2.04, 2.91 A) &rst ixpk= 1890, nxpk= 25, iat=1488, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2=1537,1538,1539, &end # # 98 MET HG+ 98 MET ME 3.50 (# 1891:25 Unique 2.48, 3.72 A) &rst ixpk= 1891, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1533,1534, igr2=1537,1538,1539, &end # # 98 MET HG- 98 MET ME 2.80 (# 1892:25 Unique 2.48, 3.72 A) &rst ixpk= 1892, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1533,1534, igr2=1537,1538,1539, &end # # 0 AMB 25-2:1893 98 MET ME 2.80 (# 1893:25 Single Ambig) &rst ixpk= 1893, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.40, r4= 5.15, igr1=1530,1531,1060,1061,1062, igr2=1537,1538,1539, &end # # 0 AMB 25-2:1894 98 MET ME 2.80 (# 1894:25 Single Ambig) &rst ixpk= 1894, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1=1092,1089,1090,1490,1491,1492, igr2=1537,1538,1539, &end # # 68 LEU MDY 98 MET ME 2.80 (# 1895:25 Unique 2.07, 4.37 A) &rst ixpk= 1895, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1=1094,1095,1096,1098,1099,1100, igr2=1537,1538,1539, &end # # 68 LEU MDX 98 MET ME 3.50 (# 1896:25 Unique 2.07, 4.37 A) &rst ixpk= 1896, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1094,1095,1096,1098,1099,1100, igr2=1537,1538,1539, &end # # 63 VAL HA 19 ILE MD1 3.50 (# 1897:25 Unique 2.24, 3.50 A) &rst ixpk= 1897, nxpk= 25, iat=1008, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 311, 312, 313, &end # # 16 LEU HA 19 ILE MD1 3.50 (# 1898:25 Unique 2.00, 2.76 A) &rst ixpk= 1898, nxpk= 25, iat= 255, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 311, 312, 313, &end # # 0 AMB 25-2:1899 19 ILE MD1 4.50 (# 1899:25 Single Ambig) &rst ixpk= 1899, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1=1257,1258,1010, igr2= 311, 312, 313, &end # # 19 ILE HB 19 ILE MD1 2.80 (# 1900:25 Unique 2.05, 2.89 A) &rst ixpk= 1900, nxpk= 25, iat= 302, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2= 311, 312, 313, &end # # 19 ILE HG1+ 19 ILE MD1 2.80 (# 1901:25 Unique 2.20, 2.62 A) &rst ixpk= 1901, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 308, 309, igr2= 311, 312, 313, &end # # 0 AMB 25-2:1902 19 ILE MD1 3.50 (# 1902:25 Single Ambig) &rst ixpk= 1902, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 999,1000, 996, 997, igr2= 311, 312, 313, &end # # 62 PRO HB- 19 ILE MD1 2.80 (# 1903:25 Unique 3.23, 4.36 A) &rst ixpk= 1903, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 999,1000, igr2= 311, 312, 313, &end # # 19 ILE HG1- 19 ILE MD1 2.80 (# 1904:25 Unique 2.20, 2.62 A) &rst ixpk= 1904, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 308, 309, igr2= 311, 312, 313, &end # # 19 ILE HA 19 ILE MD1 4.50 (# 1905:25 Unique 4.31, 4.51 A) &rst ixpk= 1905, nxpk= 25, iat= 300, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 311, 312, 313, &end # # 0 AMB 25-2:1906 78 ILE MD1 4.50 (# 1906:25 Single Ambig) &rst ixpk= 1906, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1236,1216, igr2=1247,1248,1249, &end # # 88 GLY HA+ 78 ILE MD1 3.50 (# 1907:25 Unique 1.99, 3.31 A) &rst ixpk= 1907, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1374,1375, igr2=1247,1248,1249, &end # # 78 ILE HB 78 ILE MD1 2.80 (# 1908:25 Unique 2.39, 3.18 A) &rst ixpk= 1908, nxpk= 25, iat=1238, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2=1247,1248,1249, &end # # 0 AMB 25-2:1909 78 ILE MD1 3.50 (# 1909:25 Single Ambig) &rst ixpk= 1909, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1423,1424,1360, igr2=1247,1248,1249, &end # # 78 ILE HG1- 78 ILE MD1 2.80 (# 1910:25 Unique 2.22, 2.62 A) &rst ixpk= 1910, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1244,1245, igr2=1247,1248,1249, &end # # 1 MET ME 3 ILE MD1 4.50 (# 1911:25 Unique 2.06, 3.37 A) &rst ixpk= 1911, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1= 15, 16, 17, igr2= 50, 51, 52, &end # # 3 ILE HB 3 ILE MD1 4.50 (# 1912:25 Unique 3.57, 3.92 A) &rst ixpk= 1912, nxpk= 25, iat= 41, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 50, 51, 52, &end # # 91 LEU HA 5 ILE MD1 3.50 (# 1913:25 Unique 2.38, 3.66 A) &rst ixpk= 1913, nxpk= 25, iat=1421, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 80, 81, 82, &end # # 94 HIS HB+ 5 ILE MD1 4.50 (# 1914:25 Unique 3.71, 5.15 A) &rst ixpk= 1914, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1473,1474, igr2= 80, 81, 82, &end # # 94 HIS HB- 5 ILE MD1 3.50 (# 1915:25 Unique 3.71, 5.15 A) &rst ixpk= 1915, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1473,1474, igr2= 80, 81, 82, &end # # 0 AMB 25-2:1916 5 ILE MD1 3.50 (# 1916:25 Single Ambig) &rst ixpk= 1916, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 71, 93, 94, igr2= 80, 81, 82, &end # # 0 AMB 25-2:1917 5 ILE MD1 2.80 (# 1917:25 Single Ambig) &rst ixpk= 1917, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1= 77, 78,1409,1410,1411,1413,1414,1415, igr2= 80, 81, 82, &end # # 5 ILE MG2 5 ILE MD1 2.80 (# 1918:25 Unique 1.99, 3.63 A) &rst ixpk= 1918, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.04, r4= 4.79, igr1= 73, 74, 75, igr2= 80, 81, 82, &end # # 3 ILE HA 3 ILE MD1 3.50 (# 1919:25 Unique 2.09, 3.01 A) &rst ixpk= 1919, nxpk= 25, iat= 39, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 50, 51, 52, &end # # 87 VAL HA 3 ILE MD1 4.50 (# 1920:25 Unique 4.75, 5.71 A) &rst ixpk= 1920, nxpk= 25, iat=1358, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 50, 51, 52, &end # # 3 ILE HG1- 3 ILE MD1 2.80 (# 1921:25 Unique 2.20, 2.62 A) &rst ixpk= 1921, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 47, 48, igr2= 50, 51, 52, &end # # 3 ILE HG1+ 3 ILE MD1 2.80 (# 1922:25 Unique 2.20, 2.62 A) &rst ixpk= 1922, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 47, 48, igr2= 50, 51, 52, &end # # 5 ILE HA 5 ILE HB 3.50 (# 1924:25 Unique 3.01, 3.02 A) &rst ixpk= 1924, nxpk= 25, iat= 69, 71, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 143 ALA HA 143 ALA MB 2.80 (# 1925:25 Unique 2.30, 2.63 A) &rst ixpk= 1925, nxpk= 25, iat=2231, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2=2233,2234,2235, &end # # 103 THR HA 103 THR MG2 2.80 (# 1926:25 Unique 2.31, 2.95 A) &rst ixpk= 1926, nxpk= 25, iat=1603, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2=1607,1608,1609, &end # # 125 THR HA 125 THR HB 2.80 (# 1927:25 Unique 2.32, 2.36 A) &rst ixpk= 1927, nxpk= 25, iat=1952,1954, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 25-2:1928 0 AMB 25-1:1928 3.50 (# 1928:25 Double Ambig) &rst ixpk= 1928, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1=2162,2163,1975,1976, igr2=1999,2000,1999,2000, &end # # 20 TRP HB+ 20 TRP HA 2.80 (# 1929:25 Unique 2.34, 2.68 A) &rst ixpk= 1929, nxpk= 25, iat= -1, 319, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 321, 322, &end # # 110 ASN HN 109 GLN HA 3.50 (# 1930:25 Unique 2.96, 3.45 A) &rst ixpk= 1930, nxpk= 25, iat=1705,1690, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 56 VAL MGY 60 ASP HA 3.50 (# 1931:25 Unique 2.88, 4.00 A) &rst ixpk= 1931, nxpk= 25, iat= -1, 965, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 900, 901, 902, 904, 905, 906, &end # # 0 AMB 25-2:1932 79 ASP HA 3.50 (# 1932:25 Single Ambig) &rst ixpk= 1932, nxpk= 25, iat= -1,1255, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1253, 365, &end # # 0 AMB 25-2:1933 142 LEU HA 3.50 (# 1933:25 Single Ambig) &rst ixpk= 1933, nxpk= 25, iat= -1,2212, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1956,1957,1958,1940,1941,1942,1944,1945,1946, &end # # 58 GLU HN 57 ASN HA 3.50 (# 1934:25 Unique 2.71, 2.73 A) &rst ixpk= 1934, nxpk= 25, iat= 924, 912, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 25-2:1935 0 AMB 25-1:1935 3.50 (# 1935:25 Double Ambig) &rst ixpk= 1935, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.67, r4= 7.42, igr1= 262, 263, 264, 266, 267, 268, 262, 263, 264, 266, 267, 268, igr2= 218, 219, 218, 219, &end # # 48 PRO HB- 13 GLY HA+ 3.50 (# 1936:25 Unique 1.93, 3.41 A) &rst ixpk= 1936, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 779, 780, igr2= 218, 219, &end # # 48 PRO HB+ 13 GLY HA+ 3.50 (# 1937:25 Unique 1.93, 3.41 A) &rst ixpk= 1937, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 779, 780, igr2= 218, 219, &end # # 48 PRO HB- 13 GLY HA- 3.50 (# 1938:25 Unique 1.93, 3.41 A) &rst ixpk= 1938, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 779, 780, igr2= 218, 219, &end # # 65 PHE HN 64 GLY HA+ 2.80 (# 1939:25 Unique 2.28, 2.58 A) &rst ixpk= 1939, nxpk= 25, iat=1029, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1024,1025, &end # # 65 PHE HN 64 GLY HA- 2.80 (# 1940:25 Unique 2.28, 2.58 A) &rst ixpk= 1940, nxpk= 25, iat=1029, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1024,1025, &end # # 64 GLY HN 64 GLY HA+ 3.50 (# 1941:25 Unique 2.68, 2.80 A) &rst ixpk= 1941, nxpk= 25, iat=1022, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1024,1025, &end # # 64 GLY HN 64 GLY HA- 3.50 (# 1942:25 Unique 2.68, 2.80 A) &rst ixpk= 1942, nxpk= 25, iat=1022, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1024,1025, &end # # 67 LEU HA 67 LEU HB- 3.50 (# 1943:25 Unique 2.39, 2.75 A) &rst ixpk= 1943, nxpk= 25, iat=1068, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1070,1071, &end # # 135 LYS HN 134 GLY HA- 3.50 (# 1944:25 Unique 2.94, 3.26 A) &rst ixpk= 1944, nxpk= 25, iat=2087, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2082,2083, &end # # 146 GLY HN 146 GLY HA+ 2.80 (# 1946:25 Unique 2.29, 2.54 A) &rst ixpk= 1946, nxpk= 25, iat=2276, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=2278,2279, &end # # 147 ALA HN 146 GLY HA- 2.80 (# 1947:25 Unique 2.16, 3.02 A) &rst ixpk= 1947, nxpk= 25, iat=2283, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=2278,2279, &end # # 102 LEU HN 102 LEU HB- 2.80 (# 1948:25 Unique 2.24, 2.90 A) &rst ixpk= 1948, nxpk= 25, iat=1582, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1586,1587, &end # # 102 LEU MDY 102 LEU HB- 2.80 (# 1949:25 Unique 1.96, 3.21 A) &rst ixpk= 1949, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1591,1592,1593,1595,1596,1597, igr2=1586,1587, &end # # 116 PHE HE 0 AMB 25-1:1950 3.50 (# 1950:25 Single Ambig) &rst ixpk= 1950, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1=1794,1798, igr2=1389,1390,1389,1390,1317,1318,1317,1318, &end # # 45 SER HN 46 PHE HB- 3.50 (# 1951:25 Unique 3.66, 4.41 A) &rst ixpk= 1951, nxpk= 25, iat= 722, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 737, 738, &end # # 60 ASP HA 60 ASP HB+ 2.80 (# 1955:25 Unique 2.35, 2.71 A) &rst ixpk= 1955, nxpk= 25, iat= 965, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 967, 968, &end # # 60 ASP HA 60 ASP HB- 2.80 (# 1959:25 Unique 2.35, 2.71 A) &rst ixpk= 1959, nxpk= 25, iat= 965, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 967, 968, &end # # 0 AMB 25-2:1960 0 AMB 25-1:1960 2.80 (# 1960:25 Double Ambig) &rst ixpk= 1960, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.44, r4= 5.19, igr1= 571, 572, 571, 572, igr2= 574, 575, 574, 575, &end # # 131 ASP HA 131 ASP HB+ 2.80 (# 1961:25 Unique 2.34, 2.75 A) &rst ixpk= 1961, nxpk= 25, iat=2039, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=2041,2042, &end # # 131 ASP HA 131 ASP HB- 2.80 (# 1962:25 Unique 2.34, 2.75 A) &rst ixpk= 1962, nxpk= 25, iat=2039, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=2041,2042, &end # # 57 ASN HA 57 ASN HB+ 2.80 (# 1964:25 Unique 2.29, 2.46 A) &rst ixpk= 1964, nxpk= 25, iat= 912, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 914, 915, &end # # 116 PHE HN 116 PHE HB+ 2.80 (# 1965:25 Unique 2.43, 2.55 A) &rst ixpk= 1965, nxpk= 25, iat=1784, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1788,1789, &end # # 116 PHE HN 116 PHE HB- 2.80 (# 1966:25 Unique 2.43, 2.55 A) &rst ixpk= 1966, nxpk= 25, iat=1784, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1788,1789, &end # # 35 TYR HN 35 TYR HB+ 2.80 (# 1967:25 Unique 2.13, 2.71 A) &rst ixpk= 1967, nxpk= 25, iat= 543, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 547, 548, &end # # 35 TYR HN 35 TYR HB- 3.50 (# 1968:25 Unique 2.13, 2.71 A) &rst ixpk= 1968, nxpk= 25, iat= 543, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 547, 548, &end # # 109 GLN HE2- 30 PHE HB- 2.80 (# 1969:25 Unique 2.18, 3.47 A) &rst ixpk= 1969, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1700,1701, igr2= 472, 473, &end # # 30 PHE HA 30 PHE HB- 2.80 (# 1970:25 Unique 2.32, 2.69 A) &rst ixpk= 1970, nxpk= 25, iat= 470, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 472, 473, &end # # 30 PHE HA 30 PHE HB+ 2.80 (# 1971:25 Unique 2.32, 2.69 A) &rst ixpk= 1971, nxpk= 25, iat= 470, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 472, 473, &end # # 116 PHE HA 116 PHE HB+ 2.80 (# 1972:25 Unique 2.43, 2.74 A) &rst ixpk= 1972, nxpk= 25, iat=1786, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1788,1789, &end # # 110 ASN HN 110 ASN HB+ 2.80 (# 1981:25 Unique 2.35, 2.73 A) &rst ixpk= 1981, nxpk= 25, iat=1705, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1709,1710, &end # # 15 GLU HA 15 GLU HG- 2.80 (# 1982:25 Unique 2.17, 3.00 A) &rst ixpk= 1982, nxpk= 25, iat= 240, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 245, 246, &end # # 110 ASN HA 110 ASN HB+ 3.50 (# 1984:25 Unique 2.35, 2.73 A) &rst ixpk= 1984, nxpk= 25, iat=1707, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1709,1710, &end # # 106 VAL MGY 110 ASN HB+ 3.50 (# 1985:25 Unique 3.73, 6.42 A) &rst ixpk= 1985, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1649,1650,1651,1653,1654,1655, igr2=1709,1710, &end # # 113 ALA MB 110 ASN HB+ 3.50 (# 1986:25 Unique 2.01, 4.61 A) &rst ixpk= 1986, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1755,1756,1757, igr2=1709,1710, &end # # 0 AMB 25-2:1987 0 AMB 25-1:1987 3.50 (# 1987:25 Double Ambig) &rst ixpk= 1987, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.67, r4= 7.42, igr1=1444,1445,1446,1448,1449,1450,1409,1410,1411,1413, 1414,1415, igr2=1461,1462,1461,1462, &end # # 49 GLU HB- 49 GLU HG- 2.80 (# 1988:25 Unique 2.21, 2.69 A) &rst ixpk= 1988, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 790, 791, igr2= 793, 794, &end # # 12 GLU HN 12 GLU HG- 3.50 (# 1989:25 Unique 2.32, 3.00 A) &rst ixpk= 1989, nxpk= 25, iat= 201, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 208, 209, &end # # 112 GLN HE2+ 112 GLN HG+ 3.50 (# 1990:25 Unique 2.14, 3.40 A) &rst ixpk= 1990, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1746,1747, igr2=1741,1742, &end # # 72 HIS HN 72 HIS HB+ 2.80 (# 1992:25 Unique 2.76, 3.22 A) &rst ixpk= 1992, nxpk= 25, iat=1139, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1143,1144, &end # # 66 MET ME 53 TRP HB+ 4.50 (# 1996:25 Unique 2.88, 4.31 A) &rst ixpk= 1996, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1060,1061,1062, igr2= 848, 849, &end # # 10 HIS HA 10 HIS HB+ 2.80 (# 2000:25 Unique 2.39, 2.65 A) &rst ixpk= 2000, nxpk= 25, iat= 171, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 173, 174, &end # # 10 HIS HA 10 HIS HB- 2.80 (# 2001:25 Unique 2.39, 2.65 A) &rst ixpk= 2001, nxpk= 25, iat= 171, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 173, 174, &end # # 12 GLU HG+ 12 GLU HB- 2.80 (# 2004:25 Unique 2.21, 2.67 A) &rst ixpk= 2004, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 208, 209, igr2= 205, 206, &end # # 0 AMB 25-2:2005 0 AMB 25-1:2005 2.80 (# 2005:25 Double Ambig) &rst ixpk= 2005, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1=1293,1340, igr2=1342,1343,1342,1343, &end # # 0 AMB 25-2:2006 0 AMB 25-1:2006 3.50 (# 2006:25 Double Ambig) &rst ixpk= 2006, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.67, r4= 7.42, igr1=1362,1363,1364,1366,1367,1368,1297,1298,1299,1301, 1302,1303, igr2=1342,1343,1342,1343, &end # # 0 AMB 25-2:2008 0 AMB 25-1:2008 2.80 (# 2008:25 Double Ambig) &rst ixpk= 2008, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1= 319, 274, igr2= 321, 322, 321, 322, &end # # 21 CYS HA 21 CYS HB+ 2.80 (# 2010:25 Unique 2.48, 2.78 A) &rst ixpk= 2010, nxpk= 25, iat= 343, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 345, 346, &end # # 18 ALA HA 21 CYS HB+ 3.50 (# 2011:25 Unique 2.84, 3.25 A) &rst ixpk= 2011, nxpk= 25, iat= 290, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 345, 346, &end # # 0 AMB 25-2:2013 0 AMB 25-1:2013 2.80 (# 2013:25 Double Ambig) &rst ixpk= 2013, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.44, r4= 5.19, igr1=1560,1561,1560,1561, igr2=1557,1558,1557,1558, &end # # 43 VAL MGY 47 LEU MDX 3.50 (# 2014:25 Unique 2.02, 5.42 A) &rst ixpk= 2014, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 688, 689, 690, 692, 693, 694, igr2= 762, 763, 764, 766, 767, 768, &end # # 87 VAL HA 87 VAL MGX 2.80 (# 2015:25 Unique 2.41, 3.11 A) &rst ixpk= 2015, nxpk= 25, iat=1358, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1362,1363,1364,1366,1367,1368, &end # # 66 MET HN 65 PHE HA 2.80 (# 2016:25 Unique 2.21, 2.25 A) &rst ixpk= 2016, nxpk= 25, iat=1049,1031, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 66 MET HN 66 MET HA 3.50 (# 2017:25 Unique 2.94, 2.95 A) &rst ixpk= 2017, nxpk= 25, iat=1049,1051, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 125 THR MG2 125 THR HB 2.80 (# 2018:25 Unique 2.30, 2.64 A) &rst ixpk= 2018, nxpk= 25, iat= -1,1954, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1=1956,1957,1958, &end # # 37 THR MG2 37 THR HB 2.80 (# 2019:25 Unique 2.38, 2.64 A) &rst ixpk= 2019, nxpk= 25, iat= -1, 592, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 594, 595, 596, &end # # 48 PRO HB+ 48 PRO HA 2.80 (# 2020:25 Unique 2.30, 2.51 A) &rst ixpk= 2020, nxpk= 25, iat= -1, 782, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 779, 780, &end # # 20 TRP HB+ 17 VAL HA 2.80 (# 2021:25 Unique 2.96, 3.55 A) &rst ixpk= 2021, nxpk= 25, iat= -1, 274, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 321, 322, &end # # 37 THR HB 37 THR HA 3.50 (# 2022:25 Unique 2.97, 2.99 A) &rst ixpk= 2022, nxpk= 25, iat= 592, 590, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 25-2:2023 128 SER HB- 3.50 (# 2023:25 Single Ambig) &rst ixpk= 2023, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=2162,2163,1975,1976, igr2=1999,2000, &end # # 4 SER HA 4 SER HB+ 2.80 (# 2024:25 Unique 2.29, 2.63 A) &rst ixpk= 2024, nxpk= 25, iat= 58, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 60, 61, &end # # 4 SER HA 4 SER HB- 2.80 (# 2025:25 Unique 2.29, 2.63 A) &rst ixpk= 2025, nxpk= 25, iat= 58, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 60, 61, &end # # 128 SER HA 128 SER HB+ 2.80 (# 2026:25 Unique 2.70, 2.84 A) &rst ixpk= 2026, nxpk= 25, iat=1997, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1999,2000, &end # # 128 SER HA 128 SER HB- 2.80 (# 2027:25 Unique 2.70, 2.84 A) &rst ixpk= 2027, nxpk= 25, iat=1997, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1999,2000, &end # # 80 PRO HB+ 80 PRO HA 2.80 (# 2028:25 Unique 2.30, 2.51 A) &rst ixpk= 2028, nxpk= 25, iat= -1,1275, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1272,1273, &end # # 80 PRO HB- 80 PRO HA 2.80 (# 2029:25 Unique 2.30, 2.51 A) &rst ixpk= 2029, nxpk= 25, iat= -1,1275, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1272,1273, &end # # 56 VAL MGX 4 SER HB+ 2.80 (# 2030:25 Unique 2.42, 5.30 A) &rst ixpk= 2030, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 900, 901, 902, 904, 905, 906, igr2= 60, 61, &end # # 56 VAL MGX 4 SER HB- 2.80 (# 2031:25 Unique 2.42, 5.30 A) &rst ixpk= 2031, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 900, 901, 902, 904, 905, 906, igr2= 60, 61, &end # # 32 SER HN 32 SER HB- 3.50 (# 2032:25 Unique 2.07, 2.87 A) &rst ixpk= 2032, nxpk= 25, iat= 507, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 511, 512, &end # # 0 AMB 25-2:2036 100 PRO HA 2.80 (# 2036:25 Single Ambig) &rst ixpk= 2036, nxpk= 25, iat= -1,1563, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1505,1506,1507,1509,1510,1511,1505,1506,1507,1509, 1510,1511, &end # # 100 PRO HB- 100 PRO HA 2.80 (# 2037:25 Unique 2.30, 2.51 A) &rst ixpk= 2037, nxpk= 25, iat= -1,1563, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1560,1561, &end # # 100 PRO HB+ 100 PRO HA 2.80 (# 2038:25 Unique 2.30, 2.51 A) &rst ixpk= 2038, nxpk= 25, iat= -1,1563, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1560,1561, &end # # 32 SER HN 32 SER HB+ 3.50 (# 2039:25 Unique 2.07, 2.87 A) &rst ixpk= 2039, nxpk= 25, iat= 507, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 511, 512, &end # # 101 GLU HN 100 PRO HA 3.50 (# 2040:25 Unique 3.52, 3.52 A) &rst ixpk= 2040, nxpk= 25, iat=1567,1563, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 37 THR HN 37 THR HB 2.80 (# 2042:25 Unique 2.24, 2.27 A) &rst ixpk= 2042, nxpk= 25, iat= 588, 592, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 25-2:2044 37 THR HB 2.80 (# 2044:25 Single Ambig) &rst ixpk= 2044, nxpk= 25, iat= -1, 592, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 590, 530, &end # # 73 MET ME 104 THR HB 3.50 (# 2045:25 Unique 1.98, 3.19 A) &rst ixpk= 2045, nxpk= 25, iat= -1,1619, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1167,1168,1169, &end # # 73 MET HB- 104 THR HB 3.50 (# 2046:25 Unique 2.14, 2.69 A) &rst ixpk= 2046, nxpk= 25, iat= -1,1619, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1160,1161, &end # # 73 MET HB+ 104 THR HB 2.80 (# 2047:25 Unique 2.14, 2.69 A) &rst ixpk= 2047, nxpk= 25, iat= -1,1619, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1160,1161, &end # # 104 THR MG2 104 THR HB 2.80 (# 2048:25 Unique 2.24, 2.64 A) &rst ixpk= 2048, nxpk= 25, iat= -1,1619, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1=1621,1622,1623, &end # # 0 AMB 25-2:2049 17 VAL HA 2.80 (# 2049:25 Single Ambig) &rst ixpk= 2049, nxpk= 25, iat= -1, 274, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 278, 279, 280, 282, 283, 284, 278, 279, 280, 282, 283, 284, &end # # 0 AMB 25-2:2051 0 AMB 25-1:2051 2.80 (# 2051:25 Double Ambig) &rst ixpk= 2051, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 722,1224,1228, igr2= 726, 727, 380, 381, &end # # 45 SER HN 45 SER HB- 2.80 (# 2052:25 Unique 2.46, 2.99 A) &rst ixpk= 2052, nxpk= 25, iat= 722, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 726, 727, &end # # 23 SER HN 23 SER HB- 3.50 (# 2053:25 Unique 2.14, 2.66 A) &rst ixpk= 2053, nxpk= 25, iat= 376, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 380, 381, &end # # 139 LEU HN 138 PRO HA 2.80 (# 2054:25 Unique 2.65, 2.67 A) &rst ixpk= 2054, nxpk= 25, iat=2158,2154, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 45 SER HA 45 SER HB+ 2.80 (# 2055:25 Unique 2.52, 2.79 A) &rst ixpk= 2055, nxpk= 25, iat= 724, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 726, 727, &end # # 45 SER HA 45 SER HB- 2.80 (# 2056:25 Unique 2.52, 2.79 A) &rst ixpk= 2056, nxpk= 25, iat= 724, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 726, 727, &end # # 8 SER HA 8 SER HB- 2.80 (# 2058:25 Unique 2.26, 2.58 A) &rst ixpk= 2058, nxpk= 25, iat= 136, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 138, 139, &end # # 54 VAL MGX 8 SER HB+ 3.50 (# 2059:25 Unique 2.22, 4.11 A) &rst ixpk= 2059, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 874, 875, 876, 878, 879, 880, igr2= 138, 139, &end # # 0 AMB 25-2:2060 0 AMB 25-1:2060 3.50 (# 2060:25 Double Ambig) &rst ixpk= 2060, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.67, r4= 7.42, igr1= 262, 263, 264, 266, 267, 268, 262, 263, 264, 266, 267, 268, igr2= 138, 139, 138, 139, &end # # 0 AMB 25-2:2061 8 SER HB- 3.50 (# 2061:25 Single Ambig) &rst ixpk= 2061, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1= 262, 263, 264, 266, 267, 268, 262, 263, 264, 266, 267, 268, igr2= 138, 139, &end # # 54 VAL MGX 8 SER HB- 3.50 (# 2062:25 Unique 2.22, 4.11 A) &rst ixpk= 2062, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 874, 875, 876, 878, 879, 880, igr2= 138, 139, &end # # 52 LEU HB+ 8 SER HB+ 4.50 (# 2063:25 Unique 4.85, 5.98 A) &rst ixpk= 2063, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 829, 830, igr2= 138, 139, &end # # 52 LEU HB+ 8 SER HB- 4.50 (# 2064:25 Unique 4.85, 5.98 A) &rst ixpk= 2064, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 829, 830, igr2= 138, 139, &end # # 20 TRP HN 20 TRP HA 3.50 (# 2065:25 Unique 2.77, 2.78 A) &rst ixpk= 2065, nxpk= 25, iat= 317, 319, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 69 SER HA 69 SER HB+ 2.80 (# 2066:25 Unique 2.46, 2.78 A) &rst ixpk= 2066, nxpk= 25, iat=1106, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1108,1109, &end # # 138 PRO HB+ 138 PRO HA 2.80 (# 2067:25 Unique 2.30, 2.51 A) &rst ixpk= 2067, nxpk= 25, iat= -1,2154, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=2151,2152, &end # # 138 PRO HB- 138 PRO HA 2.80 (# 2068:25 Unique 2.30, 2.51 A) &rst ixpk= 2068, nxpk= 25, iat= -1,2154, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=2151,2152, &end # # 0 AMB 25-2:2069 138 PRO HA 3.50 (# 2069:25 Single Ambig) &rst ixpk= 2069, nxpk= 25, iat= -1,2154, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2148,2149,1677,1678, &end # # 69 SER HN 69 SER HB+ 3.50 (# 2070:25 Unique 2.55, 2.87 A) &rst ixpk= 2070, nxpk= 25, iat=1104, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1108,1109, &end # # 125 THR HN 124 VAL HA 2.80 (# 2071:25 Unique 2.14, 2.16 A) &rst ixpk= 2071, nxpk= 25, iat=1950,1936, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 24 VAL MGY 21 CYS HA 3.50 (# 2072:25 Unique 2.20, 4.81 A) &rst ixpk= 2072, nxpk= 25, iat= -1, 343, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 393, 394, 395, 397, 398, 399, &end # # 126 GLY HN 124 VAL HA 3.50 (# 2073:25 Unique 3.35, 3.45 A) &rst ixpk= 2073, nxpk= 25, iat=1964,1936, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 124 VAL HN 124 VAL HA 3.50 (# 2074:25 Unique 2.83, 2.84 A) &rst ixpk= 2074, nxpk= 25, iat=1934,1936, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 97 SER HN 0 AMB 25-1:2075 2.80 (# 2075:25 Single Ambig) &rst ixpk= 2075, nxpk= 25, iat=1515, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr2=1519,1520,1519,1520, &end # # 21 CYS HN 21 CYS HA 3.50 (# 2076:25 Unique 2.81, 2.86 A) &rst ixpk= 2076, nxpk= 25, iat= 341, 343, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 3 ILE HN 2 VAL HA 2.80 (# 2077:25 Unique 2.22, 2.25 A) &rst ixpk= 2077, nxpk= 25, iat= 37, 23, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 142 LEU HA 124 VAL HA 2.80 (# 2078:25 Unique 2.16, 2.33 A) &rst ixpk= 2078, nxpk= 25, iat=2212,1936, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 2 VAL MGX 2 VAL HA 2.80 (# 2080:25 Unique 2.23, 3.17 A) &rst ixpk= 2080, nxpk= 25, iat= -1, 23, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 27, 28, 29, 31, 32, 33, &end # # 124 VAL MGX 124 VAL HA 2.80 (# 2081:25 Unique 2.30, 3.11 A) &rst ixpk= 2081, nxpk= 25, iat= -1,1936, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1940,1941,1942,1944,1945,1946, &end # # 124 VAL MGY 124 VAL HA 2.80 (# 2082:25 Unique 2.30, 3.11 A) &rst ixpk= 2082, nxpk= 25, iat= -1,1936, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1940,1941,1942,1944,1945,1946, &end # # 142 LEU MDX 124 VAL HA 2.80 (# 2083:25 Unique 1.97, 4.20 A) &rst ixpk= 2083, nxpk= 25, iat= -1,1936, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=2219,2220,2221,2223,2224,2225, &end # # 105 ASN HN 104 THR HA 2.80 (# 2085:25 Unique 2.44, 2.54 A) &rst ixpk= 2085, nxpk= 25, iat=1629,1617, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 25-2:2087 120 VAL HA 2.80 (# 2087:25 Single Ambig) &rst ixpk= 2087, nxpk= 25, iat= -1,1871, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1875,1876,1877,1879,1880,1881,1875,1876,1877,1879, 1880,1881, &end # # 73 MET HN 104 THR HA 3.50 (# 2088:25 Unique 3.22, 3.36 A) &rst ixpk= 2088, nxpk= 25, iat=1156,1617, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 120 VAL HN 120 VAL HA 2.80 (# 2089:25 Unique 2.82, 2.83 A) &rst ixpk= 2089, nxpk= 25, iat=1869,1871, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 121 GLY HN 120 VAL HA 3.50 (# 2090:25 Unique 3.37, 3.41 A) &rst ixpk= 2090, nxpk= 25, iat=1885,1871, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 23 SER HN 23 SER HA 3.50 (# 2091:25 Unique 2.85, 2.89 A) &rst ixpk= 2091, nxpk= 25, iat= 376, 378, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 26 ALA MB 23 SER HA 3.50 (# 2092:25 Unique 2.81, 4.03 A) &rst ixpk= 2092, nxpk= 25, iat= -1, 378, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 419, 420, 421, &end # # 51 PRO HB- 51 PRO HA 2.80 (# 2093:25 Unique 2.30, 2.51 A) &rst ixpk= 2093, nxpk= 25, iat= -1, 821, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 818, 819, &end # # 51 PRO HB+ 51 PRO HA 2.80 (# 2094:25 Unique 2.30, 2.51 A) &rst ixpk= 2094, nxpk= 25, iat= -1, 821, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 818, 819, &end # # 125 THR MG2 125 THR HA 2.80 (# 2096:25 Unique 2.50, 3.23 A) &rst ixpk= 2096, nxpk= 25, iat= -1,1952, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1=1956,1957,1958, &end # # 125 THR HN 125 THR HA 2.80 (# 2097:25 Unique 2.92, 2.94 A) &rst ixpk= 2097, nxpk= 25, iat=1950,1952, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 116 PHE HD 117 TYR HA 2.80 (# 2098:25 Unique 2.83, 4.72 A) &rst ixpk= 2098, nxpk= 25, iat= -1,1806, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1792,1800, &end # # 117 TYR HD 117 TYR HA 3.50 (# 2100:25 Unique 2.62, 3.40 A) &rst ixpk= 2100, nxpk= 25, iat= -1,1806, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1812,1821, &end # # 125 THR HB 125 THR HA 2.80 (# 2101:25 Unique 2.32, 2.36 A) &rst ixpk= 2101, nxpk= 25, iat=1954,1952, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 25-2:2102 117 TYR HA 2.80 (# 2102:25 Single Ambig) &rst ixpk= 2102, nxpk= 25, iat= -1,1806, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1875,1876,1877,1879,1880,1881,1875,1876,1877,1879, 1880,1881, &end # # 0 AMB 25-2:2103 117 TYR HA 2.80 (# 2103:25 Single Ambig) &rst ixpk= 2103, nxpk= 25, iat= -1,1806, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1808,1809,1808,1809, &end # # 116 PHE HN 116 PHE HA 2.80 (# 2104:25 Unique 2.83, 2.84 A) &rst ixpk= 2104, nxpk= 25, iat=1784,1786, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 25-2:2105 116 PHE HA 2.80 (# 2105:25 Single Ambig) &rst ixpk= 2105, nxpk= 25, iat= -1,1786, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1851,1852,1851,1852, &end # # 116 PHE HB- 116 PHE HA 2.80 (# 2106:25 Unique 2.43, 2.74 A) &rst ixpk= 2106, nxpk= 25, iat= -1,1786, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1788,1789, &end # # 116 PHE HB+ 116 PHE HA 2.80 (# 2107:25 Unique 2.43, 2.74 A) &rst ixpk= 2107, nxpk= 25, iat= -1,1786, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1788,1789, &end # # 0 AMB 25-2:2108 63 VAL HA 2.80 (# 2108:25 Single Ambig) &rst ixpk= 2108, nxpk= 25, iat= -1,1008, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1=1010,1257,1258, &end # # 97 SER HN 97 SER HA 2.80 (# 2109:25 Unique 2.84, 2.85 A) &rst ixpk= 2109, nxpk= 25, iat=1515,1517, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 145 VAL HN 144 TYR HA 2.80 (# 2110:25 Unique 2.14, 2.16 A) &rst ixpk= 2110, nxpk= 25, iat=2260,2241, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 122 PHE HA 144 TYR HA 2.80 (# 2111:25 Unique 2.15, 2.29 A) &rst ixpk= 2111, nxpk= 25, iat=1894,2241, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 25-2:2112 97 SER HA 2.80 (# 2112:25 Single Ambig) &rst ixpk= 2112, nxpk= 25, iat= -1,1517, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1519,1520,1519,1520, &end # # 19 ILE MD1 63 VAL HA 2.80 (# 2113:25 Unique 2.24, 3.50 A) &rst ixpk= 2113, nxpk= 25, iat= -1,1008, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 311, 312, 313, &end # # 63 VAL MGX 63 VAL HA 2.80 (# 2114:25 Unique 2.22, 3.46 A) &rst ixpk= 2114, nxpk= 25, iat= -1,1008, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1012,1013,1014,1016,1017,1018, &end # # 0 AMB 25-2:2115 14 GLU HA 3.50 (# 2115:25 Single Ambig) &rst ixpk= 2115, nxpk= 25, iat= -1, 225, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 238, 711, &end # # 144 TYR HN 144 TYR HA 3.50 (# 2116:25 Unique 2.80, 2.82 A) &rst ixpk= 2116, nxpk= 25, iat=2239,2241, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 123 LYS HN 144 TYR HA 4.50 (# 2117:25 Unique 3.97, 4.06 A) &rst ixpk= 2117, nxpk= 25, iat=1912,2241, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 111 GLU HN 111 GLU HA 2.80 (# 2118:25 Unique 2.76, 2.81 A) &rst ixpk= 2118, nxpk= 25, iat=1719,1721, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 114 VAL HN 111 GLU HA 3.50 (# 2119:25 Unique 3.46, 3.48 A) &rst ixpk= 2119, nxpk= 25, iat=1761,1721, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 92 VAL HN 89 ARG HA 3.50 (# 2120:25 Unique 3.43, 3.52 A) &rst ixpk= 2120, nxpk= 25, iat=1438,1381, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 44 ARG HN 44 ARG HA 2.80 (# 2121:25 Unique 2.85, 2.86 A) &rst ixpk= 2121, nxpk= 25, iat= 698, 700, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 93 GLU HN 93 GLU HA 2.80 (# 2122:25 Unique 2.80, 2.81 A) &rst ixpk= 2122, nxpk= 25, iat=1454,1456, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 82 VAL HB 82 VAL HA 2.80 (# 2124:25 Unique 2.47, 2.55 A) &rst ixpk= 2124, nxpk= 25, iat=1295,1293, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 104 THR HN 103 THR HA 2.80 (# 2125:25 Unique 2.23, 2.24 A) &rst ixpk= 2125, nxpk= 25, iat=1615,1603, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 55 ALA HN 54 VAL HA 2.80 (# 2126:25 Unique 2.15, 2.15 A) &rst ixpk= 2126, nxpk= 25, iat= 884, 870, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 46 PHE HN 45 SER HA 3.50 (# 2127:25 Unique 3.13, 3.15 A) &rst ixpk= 2127, nxpk= 25, iat= 733, 724, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 118 LYS HN 118 LYS HA 3.50 (# 2128:25 Unique 2.75, 2.76 A) &rst ixpk= 2128, nxpk= 25, iat=1825,1827, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 96 LEU HN 93 GLU HA 3.50 (# 2129:25 Unique 3.54, 3.56 A) &rst ixpk= 2129, nxpk= 25, iat=1496,1456, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 143 ALA HA 103 THR HA 2.80 (# 2130:25 Unique 2.20, 2.25 A) &rst ixpk= 2130, nxpk= 25, iat=2231,1603, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 65 PHE HA 54 VAL HA 2.80 (# 2131:25 Unique 2.18, 2.27 A) &rst ixpk= 2131, nxpk= 25, iat=1031, 870, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 103 THR MG2 103 THR HA 2.80 (# 2133:25 Unique 2.31, 2.95 A) &rst ixpk= 2133, nxpk= 25, iat= -1,1603, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1=1607,1608,1609, &end # # 118 LYS HG- 118 LYS HA 2.80 (# 2134:25 Unique 2.03, 2.65 A) &rst ixpk= 2134, nxpk= 25, iat= -1,1827, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1832,1833, &end # # 0 AMB 25-2:2135 118 LYS HA 2.80 (# 2135:25 Single Ambig) &rst ixpk= 2135, nxpk= 25, iat= -1,1827, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1829,1830,1829,1830, &end # # 0 AMB 25-2:2136 63 VAL HA 2.80 (# 2136:25 Single Ambig) &rst ixpk= 2136, nxpk= 25, iat= -1,1008, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1=1012,1013,1014,1016,1017,1018, 308, 309, &end # # 82 VAL MGX 82 VAL HA 2.80 (# 2137:25 Unique 2.14, 3.42 A) &rst ixpk= 2137, nxpk= 25, iat= -1,1293, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1297,1298,1299,1301,1302,1303, &end # # 94 HIS HB- 94 HIS HA 2.80 (# 2138:25 Unique 2.76, 2.85 A) &rst ixpk= 2138, nxpk= 25, iat= -1,1471, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1473,1474, &end # # 0 AMB 25-2:2139 14 GLU HA 3.50 (# 2139:25 Single Ambig) &rst ixpk= 2139, nxpk= 25, iat= -1, 225, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 708, 709, 708, 709, &end # # 10 HIS HB- 10 HIS HA 2.80 (# 2140:25 Unique 2.39, 2.65 A) &rst ixpk= 2140, nxpk= 25, iat= -1, 171, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 173, 174, &end # # 10 HIS HB+ 10 HIS HA 2.80 (# 2141:25 Unique 2.39, 2.65 A) &rst ixpk= 2141, nxpk= 25, iat= -1, 171, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 173, 174, &end # # 0 AMB 25-2:2142 89 ARG HA 3.50 (# 2142:25 Single Ambig) &rst ixpk= 2142, nxpk= 25, iat= -1,1381, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1875,1876,1877,1879,1880,1881,1875,1876,1877,1879, 1880,1881, &end # # 144 TYR HN 103 THR HA 3.50 (# 2143:25 Unique 3.34, 3.44 A) &rst ixpk= 2143, nxpk= 25, iat=2239,1603, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 103 THR HN 103 THR HA 3.50 (# 2144:25 Unique 2.93, 2.93 A) &rst ixpk= 2144, nxpk= 25, iat=1601,1603, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 14 GLU HN 14 GLU HA 2.80 (# 2145:25 Unique 2.77, 2.77 A) &rst ixpk= 2145, nxpk= 25, iat= 223, 225, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 94 HIS HN 94 HIS HA 2.80 (# 2146:25 Unique 2.80, 2.80 A) &rst ixpk= 2146, nxpk= 25, iat=1469,1471, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 25-2:2147 0 AMB 25-1:2147 2.80 (# 2147:25 Double Ambig) &rst ixpk= 2147, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 602, 253, igr2= 604, 240, 530, &end # # 15 GLU HN 15 GLU HA 2.80 (# 2148:25 Unique 2.78, 2.79 A) &rst ixpk= 2148, nxpk= 25, iat= 238, 240, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 25-2:2149 38 GLU HA 3.50 (# 2149:25 Single Ambig) &rst ixpk= 2149, nxpk= 25, iat= -1, 604, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 651, 663, &end # # 115 GLY HN 111 GLU HA 4.50 (# 2150:25 Unique 4.31, 4.48 A) &rst ixpk= 2150, nxpk= 25, iat=1777,1721, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 25-2:2151 36 ARG HA 3.50 (# 2151:25 Single Ambig) &rst ixpk= 2151, nxpk= 25, iat= -1, 566, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 588, 577, &end # # 94 HIS HN 93 GLU HA 3.50 (# 2152:25 Unique 3.52, 3.53 A) &rst ixpk= 2152, nxpk= 25, iat=1469,1456, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 103 THR HB 103 THR HA 2.80 (# 2153:25 Unique 2.57, 2.58 A) &rst ixpk= 2153, nxpk= 25, iat=1605,1603, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 54 VAL MGY 54 VAL HA 2.80 (# 2154:25 Unique 2.15, 3.27 A) &rst ixpk= 2154, nxpk= 25, iat= -1, 870, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 874, 875, 876, 878, 879, 880, &end # # 54 VAL HB 54 VAL HA 3.50 (# 2155:25 Unique 2.76, 2.77 A) &rst ixpk= 2155, nxpk= 25, iat= 872, 870, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 37 THR MG2 38 GLU HA 3.50 (# 2156:25 Unique 2.91, 3.86 A) &rst ixpk= 2156, nxpk= 25, iat= -1, 604, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 594, 595, 596, &end # # 18 ALA MB 15 GLU HA 2.80 (# 2157:25 Unique 2.95, 3.92 A) &rst ixpk= 2157, nxpk= 25, iat= -1, 240, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 292, 293, 294, &end # # 25 ASP HB+ 22 ARG HA 2.80 (# 2158:25 Unique 2.81, 3.59 A) &rst ixpk= 2158, nxpk= 25, iat= -1, 354, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 407, 408, &end # # 0 AMB 25-2:2159 40 GLU HA 2.80 (# 2159:25 Single Ambig) &rst ixpk= 2159, nxpk= 25, iat= -1, 638, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 643, 644, 640, 641, 640, 641, &end # # 40 GLU HN 40 GLU HA 2.80 (# 2160:25 Unique 2.75, 2.76 A) &rst ixpk= 2160, nxpk= 25, iat= 636, 638, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 43 VAL MGX 40 GLU HA 2.80 (# 2161:25 Unique 2.99, 4.40 A) &rst ixpk= 2161, nxpk= 25, iat= -1, 638, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 688, 689, 690, 692, 693, 694, &end # # 43 VAL HB 40 GLU HA 3.50 (# 2162:25 Unique 2.62, 2.65 A) &rst ixpk= 2162, nxpk= 25, iat= 686, 638, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 46 PHE HB+ 46 PHE HA 2.80 (# 2163:25 Unique 2.79, 2.85 A) &rst ixpk= 2163, nxpk= 25, iat= -1, 735, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 737, 738, &end # # 36 ARG HN 36 ARG HA 3.50 (# 2164:25 Unique 2.77, 2.88 A) &rst ixpk= 2164, nxpk= 25, iat= 564, 566, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 25-2:2165 0 AMB 25-1:2165 2.80 (# 2165:25 Double Ambig) &rst ixpk= 2165, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 528, 617, igr2= 530, 604, &end # # 0 AMB 25-2:2166 0 AMB 25-1:2166 3.50 (# 2166:25 Double Ambig) &rst ixpk= 2166, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1869,1784, igr2=1849,1736, &end # # 36 ARG HD+ 36 ARG HA 3.50 (# 2167:25 Unique 2.03, 3.23 A) &rst ixpk= 2167, nxpk= 25, iat= -1, 566, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 574, 575, &end # # 31 LEU MDY 36 ARG HA 3.50 (# 2168:25 Unique 2.64, 4.76 A) &rst ixpk= 2168, nxpk= 25, iat= -1, 566, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 497, 498, 499, 501, 502, 503, &end # # 0 AMB 25-2:2169 36 ARG HA 3.50 (# 2169:25 Single Ambig) &rst ixpk= 2169, nxpk= 25, iat= -1, 566, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 626, 627, 628, 630, 631, 632, 497, 498, 499, 501, 502, 503, &end # # 0 AMB 25-2:2170 47 LEU HA 2.80 (# 2170:25 Single Ambig) &rst ixpk= 2170, nxpk= 25, iat= -1, 755, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 762, 763, 764, 766, 767, 768, 762, 763, 764, 766, 767, 768, &end # # 85 CYS HB- 85 CYS HA 3.50 (# 2171:25 Unique 2.41, 2.81 A) &rst ixpk= 2171, nxpk= 25, iat= -1,1340, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1342,1343, &end # # 46 PHE HB- 46 PHE HA 2.80 (# 2172:25 Unique 2.79, 2.85 A) &rst ixpk= 2172, nxpk= 25, iat= -1, 735, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 737, 738, &end # # 47 LEU HN 47 LEU HA 3.50 (# 2173:25 Unique 2.74, 2.75 A) &rst ixpk= 2173, nxpk= 25, iat= 753, 755, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 108 GLU HN 108 GLU HA 3.50 (# 2174:25 Unique 2.76, 2.81 A) &rst ixpk= 2174, nxpk= 25, iat=1673,1675, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 58 GLU HN 58 GLU HA 3.50 (# 2175:25 Unique 2.78, 2.79 A) &rst ixpk= 2175, nxpk= 25, iat= 924, 926, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 60 ASP HN 58 GLU HA 4.50 (# 2176:25 Unique 3.61, 3.65 A) &rst ixpk= 2176, nxpk= 25, iat= 963, 926, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 25-2:2177 0 AMB 25-1:2177 3.50 (# 2177:25 Double Ambig) &rst ixpk= 2177, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 939, 216, igr2= 926, 188, &end # # 5 ILE HG1- 5 ILE HA 3.50 (# 2178:25 Unique 3.11, 3.48 A) &rst ixpk= 2178, nxpk= 25, iat= -1, 69, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 77, 78, &end # # 5 ILE MD1 5 ILE HA 3.50 (# 2179:25 Unique 2.09, 2.97 A) &rst ixpk= 2179, nxpk= 25, iat= -1, 69, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 80, 81, 82, &end # # 5 ILE MG2 5 ILE HA 2.80 (# 2180:25 Unique 2.34, 3.03 A) &rst ixpk= 2180, nxpk= 25, iat= -1, 69, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 73, 74, 75, &end # # 0 AMB 25-2:2181 5 ILE HA 2.80 (# 2181:25 Single Ambig) &rst ixpk= 2181, nxpk= 25, iat= -1, 69, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1= 77, 78, 900, 901, 902, 904, 905, 906, &end # # 91 LEU MDX 91 LEU HA 2.80 (# 2182:25 Unique 2.00, 3.73 A) &rst ixpk= 2182, nxpk= 25, iat= -1,1421, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1428,1429,1430,1432,1433,1434, &end # # 79 ASP HN 78 ILE HA 2.80 (# 2183:25 Unique 2.31, 2.33 A) &rst ixpk= 2183, nxpk= 25, iat=1253,1236, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 12 GLU HN 11 GLU HA 3.50 (# 2184:25 Unique 3.46, 3.50 A) &rst ixpk= 2184, nxpk= 25, iat= 201, 188, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 64 GLY HA- 78 ILE HA 2.80 (# 2185:25 Unique 2.19, 2.46 A) &rst ixpk= 2185, nxpk= 25, iat= -1,1236, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1024,1025, &end # # 94 HIS HB+ 91 LEU HA 3.50 (# 2186:25 Unique 2.89, 3.51 A) &rst ixpk= 2186, nxpk= 25, iat= -1,1421, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1473,1474, &end # # 0 AMB 25-2:2187 78 ILE HA 2.80 (# 2187:25 Single Ambig) &rst ixpk= 2187, nxpk= 25, iat= -1,1236, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 304, 305, 306,1240,1241,1242, &end # # 112 GLN HN 112 GLN HA 3.50 (# 2188:25 Unique 2.76, 2.80 A) &rst ixpk= 2188, nxpk= 25, iat=1734,1736, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 9 ARG HN 8 SER HA 2.80 (# 2189:25 Unique 2.27, 2.55 A) &rst ixpk= 2189, nxpk= 25, iat= 145, 136, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 2 VAL MGY 58 GLU HA 3.50 (# 2190:25 Unique 2.14, 4.79 A) &rst ixpk= 2190, nxpk= 25, iat= -1, 926, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 27, 28, 29, 31, 32, 33, &end # # 57 ASN HN 56 VAL HA 2.80 (# 2191:25 Unique 2.26, 2.35 A) &rst ixpk= 2191, nxpk= 25, iat= 910, 896, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 129 GLU HN 129 GLU HA 3.50 (# 2192:25 Unique 2.91, 2.92 A) &rst ixpk= 2192, nxpk= 25, iat=2006,2008, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 62 PRO HA 56 VAL HA 2.80 (# 2193:25 Unique 2.85, 2.89 A) &rst ixpk= 2193, nxpk= 25, iat=1002, 896, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 56 VAL HB 56 VAL HA 2.80 (# 2195:25 Unique 2.48, 2.50 A) &rst ixpk= 2195, nxpk= 25, iat= 898, 896, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 56 VAL MGY 56 VAL HA 2.80 (# 2196:25 Unique 2.23, 3.45 A) &rst ixpk= 2196, nxpk= 25, iat= -1, 896, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 900, 901, 902, 904, 905, 906, &end # # 5 ILE MD1 91 LEU HA 3.50 (# 2197:25 Unique 2.38, 3.66 A) &rst ixpk= 2197, nxpk= 25, iat= -1,1421, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 80, 81, 82, &end # # 129 GLU HG- 129 GLU HA 2.80 (# 2198:25 Unique 2.41, 3.01 A) &rst ixpk= 2198, nxpk= 25, iat= -1,2008, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=2013,2014, &end # # 42 LEU HB- 42 LEU HA 2.80 (# 2199:25 Unique 2.30, 2.44 A) &rst ixpk= 2199, nxpk= 25, iat= -1, 665, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 667, 668, &end # # 32 SER HN 32 SER HA 2.80 (# 2200:25 Unique 2.76, 2.83 A) &rst ixpk= 2200, nxpk= 25, iat= 507, 509, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 78 ILE HN 77 PHE HA 2.80 (# 2201:25 Unique 2.25, 2.28 A) &rst ixpk= 2201, nxpk= 25, iat=1234,1216, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 8 SER HN 8 SER HA 2.80 (# 2202:25 Unique 2.85, 2.89 A) &rst ixpk= 2202, nxpk= 25, iat= 134, 136, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 32 SER HB- 32 SER HA 2.80 (# 2203:25 Unique 2.36, 2.80 A) &rst ixpk= 2203, nxpk= 25, iat= -1, 509, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 511, 512, &end # # 41 ASP HB+ 41 ASP HA 2.80 (# 2204:25 Unique 2.81, 2.85 A) &rst ixpk= 2204, nxpk= 25, iat= -1, 653, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 655, 656, &end # # 41 ASP HB- 41 ASP HA 2.80 (# 2205:25 Unique 2.81, 2.85 A) &rst ixpk= 2205, nxpk= 25, iat= -1, 653, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 655, 656, &end # # 0 AMB 25-2:2206 0 AMB 25-1:2206 2.80 (# 2206:25 Double Ambig) &rst ixpk= 2206, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.44, r4= 5.19, igr1= 190, 191, 190, 191, 928, 929, 928, 929, igr2= 188, 926, &end # # 44 ARG HN 41 ASP HA 3.50 (# 2207:25 Unique 3.35, 3.40 A) &rst ixpk= 2207, nxpk= 25, iat= 698, 653, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 25-2:2208 39 LEU HA 3.50 (# 2208:25 Single Ambig) &rst ixpk= 2208, nxpk= 25, iat= -1, 619, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 663, 651, &end # # 39 LEU HN 39 LEU HA 3.50 (# 2209:25 Unique 2.75, 2.80 A) &rst ixpk= 2209, nxpk= 25, iat= 617, 619, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 42 LEU HN 42 LEU HA 2.80 (# 2210:25 Unique 2.75, 2.75 A) &rst ixpk= 2210, nxpk= 25, iat= 663, 665, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 25-2:2211 41 ASP HA 4.50 (# 2211:25 Single Ambig) &rst ixpk= 2211, nxpk= 25, iat= -1, 653, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 708, 709, 708, 709, &end # # 132 ASP HB+ 132 ASP HA 2.80 (# 2212:25 Unique 2.34, 2.74 A) &rst ixpk= 2212, nxpk= 25, iat= -1,2051, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=2053,2054, &end # # 77 PHE HB+ 77 PHE HA 2.80 (# 2213:25 Unique 2.51, 2.78 A) &rst ixpk= 2213, nxpk= 25, iat= -1,1216, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1218,1219, &end # # 39 LEU HB+ 39 LEU HA 2.80 (# 2214:25 Unique 2.46, 2.79 A) &rst ixpk= 2214, nxpk= 25, iat= -1, 619, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 621, 622, &end # # 0 AMB 25-2:2215 39 LEU HA 2.80 (# 2215:25 Single Ambig) &rst ixpk= 2215, nxpk= 25, iat= -1, 619, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 670, 667, 668, &end # # 39 LEU HB- 39 LEU HA 3.50 (# 2216:25 Unique 2.46, 2.79 A) &rst ixpk= 2216, nxpk= 25, iat= -1, 619, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 621, 622, &end # # 39 LEU HG 39 LEU HA 3.50 (# 2217:25 Unique 2.31, 2.76 A) &rst ixpk= 2217, nxpk= 25, iat= 624, 619, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 42 LEU MDX 39 LEU HA 2.80 (# 2218:25 Unique 2.00, 3.88 A) &rst ixpk= 2218, nxpk= 25, iat= -1, 619, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 672, 673, 674, 676, 677, 678, &end # # 39 LEU MDX 39 LEU HA 2.80 (# 2219:25 Unique 2.05, 3.87 A) &rst ixpk= 2219, nxpk= 25, iat= -1, 619, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 626, 627, 628, 630, 631, 632, &end # # 39 LEU MDY 39 LEU HA 3.50 (# 2220:25 Unique 2.05, 3.87 A) &rst ixpk= 2220, nxpk= 25, iat= -1, 619, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 626, 627, 628, 630, 631, 632, &end # # 0 AMB 25-2:2221 132 ASP HA 3.50 (# 2221:25 Single Ambig) &rst ixpk= 2221, nxpk= 25, iat= -1,2051, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2061,2080, &end # # 8 SER HB- 8 SER HA 2.80 (# 2222:25 Unique 2.26, 2.58 A) &rst ixpk= 2222, nxpk= 25, iat= -1, 136, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 138, 139, &end # # 33 ALA HN 32 SER HA 2.80 (# 2223:25 Unique 2.31, 2.42 A) &rst ixpk= 2223, nxpk= 25, iat= 518, 509, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 25-2:2224 25 ASP HA 2.80 (# 2224:25 Single Ambig) &rst ixpk= 2224, nxpk= 25, iat= -1, 405, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 403, 577, &end # # 54 VAL HA 65 PHE HA 2.80 (# 2225:25 Unique 2.18, 2.27 A) &rst ixpk= 2225, nxpk= 25, iat= 870,1031, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 96 LEU HN 96 LEU HA 2.80 (# 2226:25 Unique 2.78, 2.79 A) &rst ixpk= 2226, nxpk= 25, iat=1496,1498, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 25-2:2227 41 ASP HA 2.80 (# 2227:25 Single Ambig) &rst ixpk= 2227, nxpk= 25, iat= -1, 653, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 651, 663, &end # # 26 ALA HN 25 ASP HA 3.50 (# 2228:25 Unique 3.19, 3.44 A) &rst ixpk= 2228, nxpk= 25, iat= 415, 405, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 65 PHE HB+ 65 PHE HA 2.80 (# 2229:25 Unique 2.43, 2.45 A) &rst ixpk= 2229, nxpk= 25, iat= -1,1031, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1033,1034, &end # # 65 PHE HB- 65 PHE HA 2.80 (# 2230:25 Unique 2.43, 2.45 A) &rst ixpk= 2230, nxpk= 25, iat= -1,1031, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1033,1034, &end # # 0 AMB 25-2:2233 65 PHE HA 3.50 (# 2233:25 Single Ambig) &rst ixpk= 2233, nxpk= 25, iat= -1,1031, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 262, 263, 264, 266, 267, 268, 262, 263, 264, 266, 267, 268, &end # # 96 LEU HG 96 LEU HA 3.50 (# 2234:25 Unique 2.75, 2.78 A) &rst ixpk= 2234, nxpk= 25, iat=1503,1498, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 96 LEU HB- 96 LEU HA 2.80 (# 2235:25 Unique 2.65, 2.81 A) &rst ixpk= 2235, nxpk= 25, iat= -1,1498, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1500,1501, &end # # 102 LEU MDY 96 LEU HA 3.50 (# 2236:25 Unique 2.00, 4.23 A) &rst ixpk= 2236, nxpk= 25, iat= -1,1498, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1591,1592,1593,1595,1596,1597, &end # # 96 LEU HB+ 96 LEU HA 2.80 (# 2237:25 Unique 2.65, 2.81 A) &rst ixpk= 2237, nxpk= 25, iat= -1,1498, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1500,1501, &end # # 0 AMB 25-2:2238 96 LEU HA 2.80 (# 2238:25 Single Ambig) &rst ixpk= 2238, nxpk= 25, iat= -1,1498, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1505,1506,1507,1509,1510,1511,1505,1506,1507,1509, 1510,1511, &end # # 65 PHE HN 65 PHE HA 4.50 (# 2239:25 Unique 2.94, 2.94 A) &rst ixpk= 2239, nxpk= 25, iat=1029,1031, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 55 ALA HN 65 PHE HA 3.50 (# 2240:25 Unique 3.02, 3.10 A) &rst ixpk= 2240, nxpk= 25, iat= 884,1031, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 82 VAL HN 81 ASP HA 3.50 (# 2241:25 Unique 3.42, 3.50 A) &rst ixpk= 2241, nxpk= 25, iat=1291,1281, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 132 ASP HN 132 ASP HA 2.80 (# 2242:25 Unique 2.86, 2.87 A) &rst ixpk= 2242, nxpk= 25, iat=2049,2051, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 25-2:2245 109 GLN HA 5.50 (# 2245:25 Single Ambig) &rst ixpk= 2245, nxpk= 25, iat= -1,1690, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=2133,2138, 478, 482,1700,1701, &end # # 98 MET HN 98 MET HA 2.80 (# 2246:25 Unique 2.88, 2.89 A) &rst ixpk= 2246, nxpk= 25, iat=1526,1528, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 109 GLN HB- 109 GLN HA 2.80 (# 2247:25 Unique 2.41, 2.77 A) &rst ixpk= 2247, nxpk= 25, iat= -1,1690, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1692,1693, &end # # 0 AMB 25-2:2248 96 LEU HA 4.50 (# 2248:25 Single Ambig) &rst ixpk= 2248, nxpk= 25, iat= -1,1498, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1586,1587,1560,1561,1530,1531, &end # # 18 ALA MB 18 ALA HA 2.80 (# 2249:25 Unique 2.23, 2.63 A) &rst ixpk= 2249, nxpk= 25, iat= -1, 290, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 292, 293, 294, &end # # 98 MET HG+ 98 MET HA 2.80 (# 2250:25 Unique 2.73, 2.98 A) &rst ixpk= 2250, nxpk= 25, iat= -1,1528, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1533,1534, &end # # 98 MET HB+ 98 MET HA 2.80 (# 2251:25 Unique 2.37, 2.69 A) &rst ixpk= 2251, nxpk= 25, iat= -1,1528, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1530,1531, &end # # 0 AMB 25-2:2252 0 AMB 25-1:2252 2.80 (# 2252:25 Double Ambig) &rst ixpk= 2252, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 898,1530,1531, igr2= 965,1528, &end # # 0 AMB 25-2:2253 109 GLN HA 4.50 (# 2253:25 Single Ambig) &rst ixpk= 2253, nxpk= 25, iat= -1,1690, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1700,1701,1719, &end # # 99 ALA HN 98 MET HA 3.50 (# 2254:25 Unique 3.37, 3.39 A) &rst ixpk= 2254, nxpk= 25, iat=1543,1528, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 18 ALA HN 18 ALA HA 2.80 (# 2255:25 Unique 2.80, 2.81 A) &rst ixpk= 2255, nxpk= 25, iat= 288, 290, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 29 ASP HN 29 ASP HA 2.80 (# 2256:25 Unique 2.75, 2.85 A) &rst ixpk= 2256, nxpk= 25, iat= 456, 458, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 21 CYS HN 18 ALA HA 3.50 (# 2257:25 Unique 3.49, 3.52 A) &rst ixpk= 2257, nxpk= 25, iat= 341, 290, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 33 ALA HN 33 ALA HA 2.80 (# 2258:25 Unique 2.76, 2.78 A) &rst ixpk= 2258, nxpk= 25, iat= 518, 520, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 25-2:2259 18 ALA HA 4.50 (# 2259:25 Single Ambig) &rst ixpk= 2259, nxpk= 25, iat= -1, 290, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 352, 272, &end # # 98 MET HN 95 ALA HA 4.50 (# 2260:25 Unique 3.42, 3.45 A) &rst ixpk= 2260, nxpk= 25, iat=1526,1488, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 97 SER HN 95 ALA HA 5.50 (# 2261:25 Unique 3.77, 3.82 A) &rst ixpk= 2261, nxpk= 25, iat=1515,1488, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 0 AMB 25-2:2262 95 ALA HA 5.50 (# 2262:25 Single Ambig) &rst ixpk= 2262, nxpk= 25, iat= -1,1488, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1543,1469, &end # # 95 ALA HN 95 ALA HA 2.80 (# 2263:25 Unique 2.85, 2.86 A) &rst ixpk= 2263, nxpk= 25, iat=1486,1488, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 96 LEU HN 95 ALA HA 4.50 (# 2264:25 Unique 3.55, 3.56 A) &rst ixpk= 2264, nxpk= 25, iat=1496,1488, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 31 LEU HN 29 ASP HA 4.50 (# 2265:25 Unique 3.57, 4.21 A) &rst ixpk= 2265, nxpk= 25, iat= 488, 458, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 30 PHE HN 29 ASP HA 4.50 (# 2266:25 Unique 3.15, 3.38 A) &rst ixpk= 2266, nxpk= 25, iat= 468, 458, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 99 ALA MB 71 GLN HA 2.80 (# 2267:25 Unique 1.99, 2.41 A) &rst ixpk= 2267, nxpk= 25, iat= -1,1124, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1=1547,1548,1549, &end # # 60 ASP HB+ 60 ASP HA 2.80 (# 2268:25 Unique 2.35, 2.71 A) &rst ixpk= 2268, nxpk= 25, iat= -1, 965, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 967, 968, &end # # 0 AMB 25-2:2269 0 AMB 25-1:2269 5.50 (# 2269:25 Double Ambig) &rst ixpk= 2269, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.73, r4= 9.48, igr1=1537,1538,1539,1547,1548,1549, 93, 94, igr2=1528, 965, &end # # 0 AMB 25-2:2270 0 AMB 25-1:2270 2.80 (# 2270:25 Double Ambig) &rst ixpk= 2270, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 568, 569, 8, 9, 928, 929, igr2= 520, 6, &end # # 36 ARG HN 33 ALA HA 3.50 (# 2271:25 Unique 3.22, 3.44 A) &rst ixpk= 2271, nxpk= 25, iat= 564, 520, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 71 GLN HN 71 GLN HA 3.50 (# 2272:25 Unique 2.27, 2.78 A) &rst ixpk= 2272, nxpk= 25, iat=1122,1124, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 7 ARG HN 7 ARG HA 3.50 (# 2273:25 Unique 2.92, 2.93 A) &rst ixpk= 2273, nxpk= 25, iat= 110, 112, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 8 SER HN 7 ARG HA 2.80 (# 2274:25 Unique 2.22, 2.23 A) &rst ixpk= 2274, nxpk= 25, iat= 134, 112, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 31 LEU MDX 31 LEU HA 2.80 (# 2275:25 Unique 2.16, 3.98 A) &rst ixpk= 2275, nxpk= 25, iat= -1, 490, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 497, 498, 499, 501, 502, 503, &end # # 95 ALA MB 95 ALA HA 2.80 (# 2276:25 Unique 2.28, 2.63 A) &rst ixpk= 2276, nxpk= 25, iat= -1,1488, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1=1490,1491,1492, &end # # 98 MET ME 95 ALA HA 2.80 (# 2278:25 Unique 2.04, 2.91 A) &rst ixpk= 2278, nxpk= 25, iat= -1,1488, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1=1537,1538,1539, &end # # 68 LEU MDY 95 ALA HA 2.80 (# 2279:25 Unique 1.97, 3.89 A) &rst ixpk= 2279, nxpk= 25, iat= -1,1488, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1094,1095,1096,1098,1099,1100, &end # # 1 MET HG+ 1 MET HA 3.50 (# 2280:25 Unique 2.40, 3.07 A) &rst ixpk= 2280, nxpk= 25, iat= -1, 6, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 11, 12, &end # # 1 MET HG- 1 MET HA 4.50 (# 2281:25 Unique 2.40, 3.07 A) &rst ixpk= 2281, nxpk= 25, iat= -1, 6, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 11, 12, &end # # 109 GLN HG+ 109 GLN HA 2.80 (# 2282:25 Unique 2.31, 2.82 A) &rst ixpk= 2282, nxpk= 25, iat= -1,1690, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1695,1696, &end # # 109 GLN HG- 109 GLN HA 2.80 (# 2283:25 Unique 2.31, 2.82 A) &rst ixpk= 2283, nxpk= 25, iat= -1,1690, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1695,1696, &end # # 21 CYS HB+ 18 ALA HA 2.80 (# 2284:25 Unique 2.84, 3.25 A) &rst ixpk= 2284, nxpk= 25, iat= -1, 290, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 345, 346, &end # # 0 AMB 25-2:2285 18 ALA HA 3.50 (# 2285:25 Single Ambig) &rst ixpk= 2285, nxpk= 25, iat= -1, 290, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 278, 279, 280, 282, 283, 284, 278, 279, 280, 282, 283, 284, &end # # 30 PHE HB+ 30 PHE HA 2.80 (# 2286:25 Unique 2.32, 2.69 A) &rst ixpk= 2286, nxpk= 25, iat= -1, 470, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 472, 473, &end # # 30 PHE HB- 30 PHE HA 2.80 (# 2287:25 Unique 2.32, 2.69 A) &rst ixpk= 2287, nxpk= 25, iat= -1, 470, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 472, 473, &end # # 29 ASP HB- 29 ASP HA 2.80 (# 2288:25 Unique 2.34, 2.75 A) &rst ixpk= 2288, nxpk= 25, iat= -1, 458, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 460, 461, &end # # 29 ASP HB+ 29 ASP HA 2.80 (# 2289:25 Unique 2.34, 2.75 A) &rst ixpk= 2289, nxpk= 25, iat= -1, 458, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 460, 461, &end # # 116 PHE HB- 113 ALA HA 2.80 (# 2290:25 Unique 2.18, 2.81 A) &rst ixpk= 2290, nxpk= 25, iat= -1,1753, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1788,1789, &end # # 116 PHE HB+ 113 ALA HA 2.80 (# 2291:25 Unique 2.18, 2.81 A) &rst ixpk= 2291, nxpk= 25, iat= -1,1753, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1788,1789, &end # # 0 AMB 25-2:2292 101 GLU HA 2.80 (# 2292:25 Single Ambig) &rst ixpk= 2292, nxpk= 25, iat= -1,1569, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1571,1572,1574,1575, &end # # 52 LEU MDX 52 LEU HA 3.50 (# 2293:25 Unique 3.86, 4.74 A) &rst ixpk= 2293, nxpk= 25, iat= -1, 827, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 834, 835, 836, 838, 839, 840, &end # # 136 PRO HD+ 135 LYS HA 2.80 (# 2294:25 Unique 2.25, 2.29 A) &rst ixpk= 2294, nxpk= 25, iat= -1,2089, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=2110,2111, &end # # 136 PRO HD- 135 LYS HA 3.50 (# 2295:25 Unique 2.25, 2.29 A) &rst ixpk= 2295, nxpk= 25, iat= -1,2089, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2110,2111, &end # # 135 LYS HB+ 135 LYS HA 5.50 (# 2296:25 Unique 2.24, 2.47 A) &rst ixpk= 2296, nxpk= 25, iat= -1,2089, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=2091,2092, &end # # 27 THR MG2 26 ALA HA 5.50 (# 2297:25 Unique 4.30, 5.60 A) &rst ixpk= 2297, nxpk= 25, iat= -1, 417, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1= 431, 432, 433, &end # # 135 LYS HD+ 135 LYS HA 4.50 (# 2298:25 Unique 4.34, 4.98 A) &rst ixpk= 2298, nxpk= 25, iat= -1,2089, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2097,2098, &end # # 135 LYS HD- 135 LYS HA 4.50 (# 2299:25 Unique 4.34, 4.98 A) &rst ixpk= 2299, nxpk= 25, iat= -1,2089, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2097,2098, &end # # 19 ILE MG2 79 ASP HA 2.80 (# 2300:25 Unique 2.34, 3.57 A) &rst ixpk= 2300, nxpk= 25, iat= -1,1255, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 304, 305, 306, &end # # 0 AMB 25-2:2301 79 ASP HA 4.50 (# 2301:25 Single Ambig) &rst ixpk= 2301, nxpk= 25, iat= -1,1255, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 308, 309,1297,1298,1299,1301,1302,1303, &end # # 79 ASP HB+ 79 ASP HA 3.50 (# 2302:25 Unique 2.27, 2.78 A) &rst ixpk= 2302, nxpk= 25, iat= -1,1255, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1257,1258, &end # # 79 ASP HB- 79 ASP HA 2.80 (# 2303:25 Unique 2.27, 2.78 A) &rst ixpk= 2303, nxpk= 25, iat= -1,1255, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1257,1258, &end # # 147 ALA MB 147 ALA HA 2.80 (# 2304:25 Unique 2.22, 2.63 A) &rst ixpk= 2304, nxpk= 25, iat= -1,2285, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1=2287,2288,2289, &end # # 0 AMB 25-2:2306 61 GLN HA 2.80 (# 2306:25 Single Ambig) &rst ixpk= 2306, nxpk= 25, iat= -1, 977, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 979, 980, 979, 980, &end # # 0 AMB 25-2:2307 0 AMB 25-1:2307 2.80 (# 2307:25 Double Ambig) &rst ixpk= 2307, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1= 996, 997, 979, 980, 979, 980, igr2= 993, 994, 993, 994, 993, 994, &end # # 62 PRO HG- 62 PRO HD+ 2.80 (# 2308:25 Unique 2.30, 2.58 A) &rst ixpk= 2308, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 996, 997, igr2= 993, 994, &end # # 62 PRO HG- 62 PRO HD- 2.80 (# 2309:25 Unique 2.30, 2.58 A) &rst ixpk= 2309, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 996, 997, igr2= 993, 994, &end # # 0 AMB 25-2:2310 0 AMB 25-1:2310 3.50 (# 2310:25 Double Ambig) &rst ixpk= 2310, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1= 359, 360, 356, 357, igr2=1266,1267,1266,1267, &end # # 0 AMB 25-2:2311 62 PRO HD- 2.80 (# 2311:25 Single Ambig) &rst ixpk= 2311, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 996, 997, 979, 980, 979, 980, igr2= 993, 994, &end # # 0 AMB 25-2:2312 80 PRO HD- 3.50 (# 2312:25 Single Ambig) &rst ixpk= 2312, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 359, 360, 356, 357, igr2=1266,1267, &end # # 0 AMB 25-2:2313 0 AMB 25-1:2313 3.50 (# 2313:25 Double Ambig) &rst ixpk= 2313, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1= 982, 983, 982, 983, igr2= 993, 994, 993, 994, &end # # 0 AMB 25-2:2314 0 AMB 25-1:2314 3.50 (# 2314:25 Double Ambig) &rst ixpk= 2314, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 779, 780, 257, 258, 790, 791, igr2= 773, 774, 773, 774, 773, 774, &end # # 0 AMB 25-2:2315 50 ALA HA 3.50 (# 2315:25 Single Ambig) &rst ixpk= 2315, nxpk= 25, iat= -1, 803, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 815, 816, 815, 816, 818, 819, &end # # 51 PRO HB- 50 ALA HA 4.50 (# 2316:25 Unique 4.84, 5.16 A) &rst ixpk= 2316, nxpk= 25, iat= -1, 803, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 818, 819, &end # # 50 ALA MB 50 ALA HA 2.80 (# 2317:25 Unique 2.24, 2.63 A) &rst ixpk= 2317, nxpk= 25, iat= -1, 803, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 805, 806, 807, &end # # 0 AMB 25-2:2321 0 AMB 25-1:2321 3.50 (# 2321:25 Double Ambig) &rst ixpk= 2321, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.67, r4= 7.42, igr1=1075,1076,1077,1079,1080,1081,1075,1076,1077,1079, 1080,1081, igr2= 812, 813, 812, 813, &end # # 50 ALA MB 51 PRO HD+ 3.50 (# 2322:25 Unique 2.69, 4.09 A) &rst ixpk= 2322, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 805, 806, 807, igr2= 812, 813, &end # # 0 AMB 25-2:2323 51 PRO HD- 2.80 (# 2323:25 Single Ambig) &rst ixpk= 2323, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1=1075,1076,1077,1079,1080,1081,1075,1076,1077,1079, 1080,1081, igr2= 812, 813, &end # # 50 ALA MB 51 PRO HD- 2.80 (# 2324:25 Unique 2.69, 4.09 A) &rst ixpk= 2324, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 805, 806, 807, igr2= 812, 813, &end # # 100 PRO HB+ 100 PRO HD- 3.50 (# 2325:25 Unique 2.98, 3.70 A) &rst ixpk= 2325, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1560,1561, igr2=1554,1555, &end # # 0 AMB 25-2:2327 0 AMB 25-1:2327 4.50 (# 2327:25 Double Ambig) &rst ixpk= 2327, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.14, r4= 7.89, igr1=1835,1836,1857,1858, igr2=1779,1780,1779,1780, &end # # 0 AMB 25-2:2328 115 GLY HA- 4.50 (# 2328:25 Single Ambig) &rst ixpk= 2328, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1835,1836,1857,1858, igr2=1779,1780, &end # # 114 VAL MGY 115 GLY HA+ 4.50 (# 2329:25 Unique 3.45, 5.83 A) &rst ixpk= 2329, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1767,1768,1769,1771,1772,1773, igr2=1779,1780, &end # # 0 AMB 25-2:2330 0 AMB 25-1:2330 3.50 (# 2330:25 Double Ambig) &rst ixpk= 2330, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.04, r4= 7.79, igr1= 888, 889, 890, 308, 309,1012,1013,1014,1016,1017, 1018, igr2=1024,1025,1024,1025,1024,1025, &end # # 0 AMB 25-2:2331 0 AMB 25-1:2331 2.80 (# 2331:25 Double Ambig) &rst ixpk= 2331, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1= 304, 305, 306,1240,1241,1242, igr2=1024,1025,1024,1025, &end # # 78 ILE MD1 64 GLY HA+ 3.50 (# 2332:25 Unique 3.61, 5.19 A) &rst ixpk= 2332, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1247,1248,1249, igr2=1024,1025, &end # # 114 VAL MGY 115 GLY HA- 4.50 (# 2333:25 Unique 3.45, 5.83 A) &rst ixpk= 2333, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1767,1768,1769,1771,1772,1773, igr2=1779,1780, &end # # 0 AMB 25-2:2334 64 GLY HA- 3.50 (# 2334:25 Single Ambig) &rst ixpk= 2334, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.86, r4= 6.61, igr1= 888, 889, 890, 308, 309,1012,1013,1014,1016,1017, 1018, igr2=1024,1025, &end # # 78 ILE MD1 64 GLY HA- 3.50 (# 2335:25 Unique 3.61, 5.19 A) &rst ixpk= 2335, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1247,1248,1249, igr2=1024,1025, &end # # 130 VAL HB 134 GLY HA- 2.80 (# 2337:25 Unique 2.72, 3.62 A) &rst ixpk= 2337, nxpk= 25, iat=2025, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=2082,2083, &end # # 130 VAL MGX 134 GLY HA- 2.80 (# 2338:25 Unique 2.33, 4.38 A) &rst ixpk= 2338, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=2027,2028,2029,2031,2032,2033, igr2=2082,2083, &end # # 130 VAL MGY 134 GLY HA- 3.50 (# 2339:25 Unique 2.33, 4.38 A) &rst ixpk= 2339, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2027,2028,2029,2031,2032,2033, igr2=2082,2083, &end # # 0 AMB 25-2:2340 0 AMB 25-1:2340 4.50 (# 2340:25 Double Ambig) &rst ixpk= 2340, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.14, r4= 7.89, igr1=1383,1384,1383,1384, igr2=1351,1352,1351,1352, &end # # 0 AMB 25-2:2341 0 AMB 25-1:2341 4.50 (# 2341:25 Double Ambig) &rst ixpk= 2341, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.18, r4= 8.93, igr1=1940,1941,1942,1944,1945,1946,1956,1957,1958, igr2=1966,1967,1966,1967, &end # # 130 VAL HB 134 GLY HA+ 2.80 (# 2342:25 Unique 2.72, 3.62 A) &rst ixpk= 2342, nxpk= 25, iat=2025, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=2082,2083, &end # # 130 VAL MGX 134 GLY HA+ 2.80 (# 2343:25 Unique 2.33, 4.38 A) &rst ixpk= 2343, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=2027,2028,2029,2031,2032,2033, igr2=2082,2083, &end # # 130 VAL MGY 134 GLY HA+ 4.50 (# 2344:25 Unique 2.33, 4.38 A) &rst ixpk= 2344, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2027,2028,2029,2031,2032,2033, igr2=2082,2083, &end # # 0 AMB 25-2:2345 0 AMB 25-1:2345 4.50 (# 2345:25 Double Ambig) &rst ixpk= 2345, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.46, r4= 9.21, igr1=1940,1941,1942,1944,1945,1946,2097,2098,1956,1957, 1958, igr2=1966,1967,2082,2083, &end # # 1 MET ME 57 ASN HB+ 4.50 (# 2347:25 Unique 2.09, 3.48 A) &rst ixpk= 2347, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 15, 16, 17, igr2= 914, 915, &end # # 0 AMB 25-2:2348 0 AMB 25-1:2348 4.50 (# 2348:25 Double Ambig) &rst ixpk= 2348, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.58, r4= 9.33, igr1=1297,1298,1299,1301,1302,1303,1012,1013,1014,1016, 1017,1018, igr2= 914, 915, 914, 915, &end # # 36 ARG HA 36 ARG HD+ 3.50 (# 2349:25 Unique 2.03, 3.23 A) &rst ixpk= 2349, nxpk= 25, iat= 566, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 574, 575, &end # # 36 ARG HA 36 ARG HD- 3.50 (# 2350:25 Unique 2.03, 3.23 A) &rst ixpk= 2350, nxpk= 25, iat= 566, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 574, 575, &end # # 24 VAL MGX 36 ARG HD- 4.50 (# 2351:25 Unique 2.00, 4.68 A) &rst ixpk= 2351, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 393, 394, 395, 397, 398, 399, igr2= 574, 575, &end # # 36 ARG HE 36 ARG HD+ 4.50 (# 2352:25 Unique 2.27, 2.64 A) &rst ixpk= 2352, nxpk= 25, iat= 577, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 574, 575, &end # # 106 VAL HN 105 ASN HB+ 4.50 (# 2353:25 Unique 2.38, 3.24 A) &rst ixpk= 2353, nxpk= 25, iat=1643, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1633,1634, &end # # 36 ARG HE 36 ARG HD- 3.50 (# 2354:25 Unique 2.27, 2.64 A) &rst ixpk= 2354, nxpk= 25, iat= 577, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 574, 575, &end # # 65 PHE HA 65 PHE HB+ 3.50 (# 2355:25 Unique 2.43, 2.45 A) &rst ixpk= 2355, nxpk= 25, iat=1031, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1033,1034, &end # # 66 MET HN 65 PHE HB+ 3.50 (# 2356:25 Unique 2.71, 3.46 A) &rst ixpk= 2356, nxpk= 25, iat=1049, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1033,1034, &end # # 66 MET HN 65 PHE HB- 3.50 (# 2357:25 Unique 2.71, 3.46 A) &rst ixpk= 2357, nxpk= 25, iat=1049, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1033,1034, &end # # 31 LEU HA 31 LEU HB- 3.50 (# 2358:25 Unique 2.58, 2.82 A) &rst ixpk= 2358, nxpk= 25, iat= 490, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 492, 493, &end # # 116 PHE HD 116 PHE HA 4.50 (# 2360:25 Unique 3.18, 3.58 A) &rst ixpk= 2360, nxpk= 25, iat= -1,1786, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1792,1800, &end # # 117 TYR HD 116 PHE HA 4.50 (# 2361:25 Unique 4.68, 6.49 A) &rst ixpk= 2361, nxpk= 25, iat= -1,1786, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1812,1821, &end # # 43 VAL HN 40 GLU HA 4.50 (# 2362:25 Unique 3.75, 3.78 A) &rst ixpk= 2362, nxpk= 25, iat= 682, 638, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 41 ASP HN 40 GLU HA 4.50 (# 2363:25 Unique 3.47, 3.48 A) &rst ixpk= 2363, nxpk= 25, iat= 651, 638, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 114 VAL HN 113 ALA HA 3.50 (# 2364:25 Unique 3.51, 3.51 A) &rst ixpk= 2364, nxpk= 25, iat=1761,1753, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 117 TYR HN 113 ALA HA 3.50 (# 2365:25 Unique 3.42, 3.50 A) &rst ixpk= 2365, nxpk= 25, iat=1804,1753, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 49 GLU HN 48 PRO HD- 3.50 (# 2366:25 Unique 2.95, 3.49 A) &rst ixpk= 2366, nxpk= 25, iat= 786, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 773, 774, &end # # 50 ALA HN 50 ALA HA 2.80 (# 2367:25 Unique 2.95, 2.95 A) &rst ixpk= 2367, nxpk= 25, iat= 801, 803, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 49 GLU HN 50 ALA HA 4.50 (# 2368:25 Unique 4.51, 4.54 A) &rst ixpk= 2368, nxpk= 25, iat= 786, 803, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 101 GLU HN 100 PRO HD+ 3.50 (# 2369:25 Unique 2.65, 3.24 A) &rst ixpk= 2369, nxpk= 25, iat=1567, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1554,1555, &end # # 99 ALA HN 100 PRO HD+ 5.50 (# 2370:25 Unique 3.54, 3.95 A) &rst ixpk= 2370, nxpk= 25, iat=1543, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1554,1555, &end # # 101 GLU HN 100 PRO HD- 3.50 (# 2371:25 Unique 2.65, 3.24 A) &rst ixpk= 2371, nxpk= 25, iat=1567, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1554,1555, &end # # 99 ALA HN 100 PRO HD- 4.50 (# 2372:25 Unique 3.54, 3.95 A) &rst ixpk= 2372, nxpk= 25, iat=1543, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1554,1555, &end # # 13 GLY HN 13 GLY HA+ 2.80 (# 2373:25 Unique 2.30, 2.53 A) &rst ixpk= 2373, nxpk= 25, iat= 216, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 218, 219, &end # # 13 GLY HN 13 GLY HA- 2.80 (# 2374:25 Unique 2.30, 2.53 A) &rst ixpk= 2374, nxpk= 25, iat= 216, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 218, 219, &end # # 14 GLU HN 13 GLY HA+ 3.50 (# 2375:25 Unique 2.78, 3.23 A) &rst ixpk= 2375, nxpk= 25, iat= 223, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 218, 219, &end # # 14 GLU HN 13 GLY HA- 3.50 (# 2376:25 Unique 2.78, 3.23 A) &rst ixpk= 2376, nxpk= 25, iat= 223, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 218, 219, &end # # 88 GLY HN 88 GLY HA+ 2.80 (# 2377:25 Unique 2.29, 2.53 A) &rst ixpk= 2377, nxpk= 25, iat=1372, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1374,1375, &end # # 71 GLN HN 70 GLY HA+ 2.80 (# 2378:25 Unique 2.25, 2.94 A) &rst ixpk= 2378, nxpk= 25, iat=1122, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1117,1118, &end # # 70 GLY HN 70 GLY HA+ 4.50 (# 2379:25 Unique 2.30, 2.60 A) &rst ixpk= 2379, nxpk= 25, iat=1115, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1117,1118, &end # # 115 GLY HN 115 GLY HA+ 2.80 (# 2380:25 Unique 2.35, 2.64 A) &rst ixpk= 2380, nxpk= 25, iat=1777, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1779,1780, &end # # 115 GLY HN 115 GLY HA- 2.80 (# 2381:25 Unique 2.35, 2.64 A) &rst ixpk= 2381, nxpk= 25, iat=1777, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1779,1780, &end # # 70 GLY HN 70 GLY HA- 4.50 (# 2382:25 Unique 2.30, 2.60 A) &rst ixpk= 2382, nxpk= 25, iat=1115, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1117,1118, &end # # 71 GLN HN 70 GLY HA- 2.80 (# 2383:25 Unique 2.25, 2.94 A) &rst ixpk= 2383, nxpk= 25, iat=1122, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1117,1118, &end # # 116 PHE HN 115 GLY HA+ 3.50 (# 2384:25 Unique 2.92, 3.23 A) &rst ixpk= 2384, nxpk= 25, iat=1784, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1779,1780, &end # # 116 PHE HN 115 GLY HA- 3.50 (# 2385:25 Unique 2.92, 3.23 A) &rst ixpk= 2385, nxpk= 25, iat=1784, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1779,1780, &end # # 79 ASP HN 64 GLY HA- 4.50 (# 2386:25 Unique 3.34, 3.58 A) &rst ixpk= 2386, nxpk= 25, iat=1253, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1024,1025, &end # # 122 PHE HN 121 GLY HA+ 3.50 (# 2387:25 Unique 3.07, 3.26 A) &rst ixpk= 2387, nxpk= 25, iat=1892, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1887,1888, &end # # 122 PHE HN 121 GLY HA- 3.50 (# 2388:25 Unique 3.07, 3.26 A) &rst ixpk= 2388, nxpk= 25, iat=1892, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1887,1888, &end # # 121 GLY HN 121 GLY HA- 2.80 (# 2389:25 Unique 2.46, 2.73 A) &rst ixpk= 2389, nxpk= 25, iat=1885, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1887,1888, &end # # 146 GLY HN 121 GLY HA+ 4.50 (# 2390:25 Unique 2.42, 2.88 A) &rst ixpk= 2390, nxpk= 25, iat=2276, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1887,1888, &end # # 121 GLY HN 121 GLY HA+ 2.80 (# 2391:25 Unique 2.46, 2.73 A) &rst ixpk= 2391, nxpk= 25, iat=1885, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1887,1888, &end # # 134 GLY HN 134 GLY HA- 2.80 (# 2392:25 Unique 2.31, 2.66 A) &rst ixpk= 2392, nxpk= 25, iat=2080, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=2082,2083, &end # # 126 GLY HN 126 GLY HA+ 2.80 (# 2393:25 Unique 2.51, 2.75 A) &rst ixpk= 2393, nxpk= 25, iat=1964, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1966,1967, &end # # 0 AMB 25-2:2394 0 AMB 25-1:2394 2.80 (# 2394:25 Double Ambig) &rst ixpk= 2394, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1=1971,2080, igr2=1966,1967,2082,2083, &end # # 126 GLY HN 126 GLY HA- 2.80 (# 2395:25 Unique 2.51, 2.75 A) &rst ixpk= 2395, nxpk= 25, iat=1964, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1966,1967, &end # # 52 LEU HN 52 LEU HB+ 3.50 (# 2396:25 Unique 3.10, 3.38 A) &rst ixpk= 2396, nxpk= 25, iat= 825, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 829, 830, &end # # 52 LEU HN 52 LEU HB- 4.50 (# 2397:25 Unique 3.10, 3.38 A) &rst ixpk= 2397, nxpk= 25, iat= 825, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 829, 830, &end # # 53 TRP HN 52 LEU HB- 4.50 (# 2398:25 Unique 1.97, 2.76 A) &rst ixpk= 2398, nxpk= 25, iat= 844, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 829, 830, &end # # 105 ASN HN 105 ASN HB- 3.50 (# 2399:25 Unique 2.61, 3.31 A) &rst ixpk= 2399, nxpk= 25, iat=1629, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1633,1634, &end # # 126 GLY HN 141 ASN HB+ 3.50 (# 2400:25 Unique 2.87, 3.53 A) &rst ixpk= 2400, nxpk= 25, iat=1964, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2200,2201, &end # # 142 LEU HN 141 ASN HB+ 3.50 (# 2401:25 Unique 3.43, 4.03 A) &rst ixpk= 2401, nxpk= 25, iat=2210, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2200,2201, &end # # 141 ASN HN 141 ASN HB+ 3.50 (# 2402:25 Unique 2.32, 2.76 A) &rst ixpk= 2402, nxpk= 25, iat=2196, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2200,2201, &end # # 141 ASN HD2+ 141 ASN HB+ 3.50 (# 2403:25 Unique 2.67, 3.50 A) &rst ixpk= 2403, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2205,2206, igr2=2200,2201, &end # # 141 ASN HD2- 141 ASN HB+ 4.50 (# 2404:25 Unique 2.67, 3.50 A) &rst ixpk= 2404, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2205,2206, igr2=2200,2201, &end # # 0 AMB 25-2:2405 0 AMB 25-1:2405 3.50 (# 2405:25 Double Ambig) &rst ixpk= 2405, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1=1668,1669,1668,1669, igr2=2127,2128,2127,2128, &end # # 137 TYR HN 0 AMB 25-1:2406 3.50 (# 2406:25 Single Ambig) &rst ixpk= 2406, nxpk= 25, iat=2123, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr2=2127,2128,2127,2128, &end # # 137 TYR HD 0 AMB 25-1:2408 4.50 (# 2408:25 Single Ambig) &rst ixpk= 2408, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=2131,2140, igr2=2127,2128,2127,2128, &end # # 26 ALA HN 25 ASP HB- 3.50 (# 2409:25 Unique 2.86, 3.46 A) &rst ixpk= 2409, nxpk= 25, iat= 415, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 407, 408, &end # # 0 AMB 25-2:2410 0 AMB 25-1:2410 4.50 (# 2410:25 Double Ambig) &rst ixpk= 2410, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1582,2249,2254, igr2=2243,2244,2243,2244, &end # # 144 TYR HD 144 TYR HB+ 4.50 (# 2412:25 Unique 2.30, 3.05 A) &rst ixpk= 2412, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2247,2256, igr2=2243,2244, &end # # 20 TRP HN 19 ILE HB 3.50 (# 2414:25 Unique 2.46, 2.49 A) &rst ixpk= 2414, nxpk= 25, iat= 317, 302, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 67 LEU HN 66 MET HG+ 4.50 (# 2415:25 Unique 3.01, 3.99 A) &rst ixpk= 2415, nxpk= 25, iat=1066, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1056,1057, &end # # 95 ALA HN 94 HIS HB+ 3.50 (# 2416:25 Unique 2.64, 2.99 A) &rst ixpk= 2416, nxpk= 25, iat=1486, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1473,1474, &end # # 95 ALA HN 94 HIS HB- 4.50 (# 2417:25 Unique 2.64, 2.99 A) &rst ixpk= 2417, nxpk= 25, iat=1486, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1473,1474, &end # # 54 VAL MGY 65 PHE HB+ 4.50 (# 2420:25 Unique 3.06, 5.37 A) &rst ixpk= 2420, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 874, 875, 876, 878, 879, 880, igr2=1033,1034, &end # # 0 AMB 25-2:2422 0 AMB 25-1:2422 4.50 (# 2422:25 Double Ambig) &rst ixpk= 2422, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.58, r4= 9.33, igr1= 262, 263, 264, 266, 267, 268, 262, 263, 264, 266, 267, 268, igr2=1033,1034,1033,1034, &end # # 54 VAL HN 5 ILE MG2 4.50 (# 2423:25 Unique 3.22, 3.83 A) &rst ixpk= 2423, nxpk= 25, iat= 868, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 73, 74, 75, &end # # 5 ILE HN 5 ILE MG2 5.50 (# 2424:25 Unique 4.49, 4.73 A) &rst ixpk= 2424, nxpk= 25, iat= 67, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr2= 73, 74, 75, &end # # 58 GLU HN 57 ASN HB+ 3.50 (# 2425:25 Unique 1.81, 2.66 A) &rst ixpk= 2425, nxpk= 25, iat= 924, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 914, 915, &end # # 58 GLU HN 57 ASN HB- 3.50 (# 2426:25 Unique 1.81, 2.66 A) &rst ixpk= 2426, nxpk= 25, iat= 924, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 914, 915, &end # # 57 ASN HD2+ 57 ASN HB- 3.50 (# 2427:25 Unique 2.20, 3.36 A) &rst ixpk= 2427, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 919, 920, igr2= 914, 915, &end # # 57 ASN HN 57 ASN HB- 3.50 (# 2428:25 Unique 2.85, 3.33 A) &rst ixpk= 2428, nxpk= 25, iat= 910, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 914, 915, &end # # 57 ASN HD2- 57 ASN HB- 3.50 (# 2429:25 Unique 2.20, 3.36 A) &rst ixpk= 2429, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 919, 920, igr2= 914, 915, &end # # 57 ASN HD2+ 57 ASN HB+ 3.50 (# 2430:25 Unique 2.20, 3.36 A) &rst ixpk= 2430, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 919, 920, igr2= 914, 915, &end # # 66 MET HN 66 MET HB+ 4.50 (# 2431:25 Unique 2.58, 2.89 A) &rst ixpk= 2431, nxpk= 25, iat=1049, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1053,1054, &end # # 66 MET HN 66 MET HB- 4.50 (# 2432:25 Unique 2.58, 2.89 A) &rst ixpk= 2432, nxpk= 25, iat=1049, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1053,1054, &end # # 66 MET HN 66 MET HG+ 4.50 (# 2433:25 Unique 4.52, 4.75 A) &rst ixpk= 2433, nxpk= 25, iat=1049, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1056,1057, &end # # 66 MET HN 66 MET HG- 4.50 (# 2434:25 Unique 4.52, 4.75 A) &rst ixpk= 2434, nxpk= 25, iat=1049, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1056,1057, &end # # 58 GLU HN 0 AMB 25-1:2435 4.50 (# 2435:25 Single Ambig) &rst ixpk= 2435, nxpk= 25, iat= 924, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr2= 928, 929, 928, 929, &end # # 125 THR HN 142 LEU HA 3.50 (# 2436:25 Unique 2.66, 2.75 A) &rst ixpk= 2436, nxpk= 25, iat=1950,2212, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 11 GLU HN 11 GLU HA 3.50 (# 2437:25 Unique 2.94, 2.95 A) &rst ixpk= 2437, nxpk= 25, iat= 186, 188, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 56 VAL HN 56 VAL HA 3.50 (# 2438:25 Unique 2.92, 2.93 A) &rst ixpk= 2438, nxpk= 25, iat= 894, 896, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 56 VAL HN 55 ALA HA 2.80 (# 2439:25 Unique 2.17, 2.18 A) &rst ixpk= 2439, nxpk= 25, iat= 894, 886, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 65 PHE HN 91 LEU MDY 5.50 (# 2440:25 Unique 2.92, 4.66 A) &rst ixpk= 2440, nxpk= 25, iat=1029, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2=1428,1429,1430,1432,1433,1434, &end # # 140 LEU HN 139 LEU HG 4.50 (# 2441:25 Unique 1.95, 2.02 A) &rst ixpk= 2441, nxpk= 25, iat=2177,2165, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 140 LEU HN 139 LEU HB+ 4.50 (# 2442:25 Unique 2.93, 3.45 A) &rst ixpk= 2442, nxpk= 25, iat=2177, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2162,2163, &end # # 140 LEU HN 139 LEU HB- 3.50 (# 2443:25 Unique 2.93, 3.45 A) &rst ixpk= 2443, nxpk= 25, iat=2177, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2162,2163, &end # # 68 LEU HN 68 LEU HB- 2.80 (# 2444:25 Unique 2.56, 3.02 A) &rst ixpk= 2444, nxpk= 25, iat=1085, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1089,1090, &end # # 69 SER HN 69 SER HB- 3.50 (# 2445:25 Unique 2.55, 2.87 A) &rst ixpk= 2445, nxpk= 25, iat=1104, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1108,1109, &end # # 9 ARG HN 8 SER HB+ 3.50 (# 2446:25 Unique 2.22, 3.18 A) &rst ixpk= 2446, nxpk= 25, iat= 145, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 138, 139, &end # # 9 ARG HN 8 SER HB- 4.50 (# 2447:25 Unique 2.22, 3.18 A) &rst ixpk= 2447, nxpk= 25, iat= 145, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 138, 139, &end # # 8 SER HN 8 SER HB- 4.50 (# 2448:25 Unique 2.18, 2.90 A) &rst ixpk= 2448, nxpk= 25, iat= 134, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 138, 139, &end # # 8 SER HN 8 SER HB+ 4.50 (# 2449:25 Unique 2.18, 2.90 A) &rst ixpk= 2449, nxpk= 25, iat= 134, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 138, 139, &end # # 0 AMB 25-2:2450 68 LEU HA 2.80 (# 2450:25 Single Ambig) &rst ixpk= 2450, nxpk= 25, iat= -1,1087, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1104,1085, &end # # 128 SER HN 127 ARG HA 2.80 (# 2451:25 Unique 2.32, 2.35 A) &rst ixpk= 2451, nxpk= 25, iat=1995,1973, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 140 LEU HN 139 LEU HA 2.80 (# 2452:25 Unique 2.41, 2.46 A) &rst ixpk= 2452, nxpk= 25, iat=2177,2160, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 112 GLN HN 0 AMB 25-1:2453 3.50 (# 2453:25 Single Ambig) &rst ixpk= 2453, nxpk= 25, iat=1734, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr2=1723,1724,1723,1724, &end # # 45 SER HN 44 ARG HB+ 3.50 (# 2454:25 Unique 3.38, 3.76 A) &rst ixpk= 2454, nxpk= 25, iat= 722, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 702, 703, &end # # 39 LEU HN 38 GLU HB+ 3.50 (# 2455:25 Unique 2.40, 3.03 A) &rst ixpk= 2455, nxpk= 25, iat= 617, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 606, 607, &end # # 0 AMB 25-2:2456 0 AMB 25-1:2456 4.50 (# 2456:25 Double Ambig) &rst ixpk= 2456, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1912,2229, igr2=2214,2215,2214,2215, &end # # 0 AMB 25-2:2457 142 LEU HB- 5.50 (# 2457:25 Single Ambig) &rst ixpk= 2457, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1912,2229, igr2=2214,2215, &end # # 123 LYS HN 122 PHE HB+ 4.50 (# 2458:25 Unique 2.53, 3.25 A) &rst ixpk= 2458, nxpk= 25, iat=1912, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1896,1897, &end # # 123 LYS HN 122 PHE HB- 4.50 (# 2459:25 Unique 2.53, 3.25 A) &rst ixpk= 2459, nxpk= 25, iat=1912, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1896,1897, &end # # 133 LEU HN 132 ASP HB+ 3.50 (# 2460:25 Unique 2.40, 3.08 A) &rst ixpk= 2460, nxpk= 25, iat=2061, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2053,2054, &end # # 133 LEU HN 132 ASP HB- 3.50 (# 2461:25 Unique 2.40, 3.08 A) &rst ixpk= 2461, nxpk= 25, iat=2061, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2053,2054, &end # # 79 ASP HN 78 ILE HB 3.50 (# 2462:25 Unique 3.49, 3.52 A) &rst ixpk= 2462, nxpk= 25, iat=1253,1238, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 143 ALA HN 142 LEU HA 2.80 (# 2464:25 Unique 2.15, 2.21 A) &rst ixpk= 2464, nxpk= 25, iat=2229,2212, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 67 LEU HN 66 MET HA 2.80 (# 2465:25 Unique 2.14, 2.15 A) &rst ixpk= 2465, nxpk= 25, iat=1066,1051, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 143 ALA HN 143 ALA HA 3.50 (# 2466:25 Unique 2.94, 2.95 A) &rst ixpk= 2466, nxpk= 25, iat=2229,2231, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 6 ARG HN 5 ILE HA 2.80 (# 2467:25 Unique 2.17, 2.20 A) &rst ixpk= 2467, nxpk= 25, iat= 86, 69, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 56 VAL HN 5 ILE HA 4.50 (# 2468:25 Unique 2.92, 3.17 A) &rst ixpk= 2468, nxpk= 25, iat= 894, 69, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 142 LEU HN 105 ASN HA 3.50 (# 2469:25 Unique 2.99, 3.22 A) &rst ixpk= 2469, nxpk= 25, iat=2210,1631, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 142 LEU HN 141 ASN HA 2.80 (# 2470:25 Unique 2.15, 2.19 A) &rst ixpk= 2470, nxpk= 25, iat=2210,2198, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 106 VAL HN 141 ASN HA 4.50 (# 2471:25 Unique 3.44, 3.79 A) &rst ixpk= 2471, nxpk= 25, iat=1643,2198, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 141 ASN HN 141 ASN HA 3.50 (# 2472:25 Unique 2.94, 2.94 A) &rst ixpk= 2472, nxpk= 25, iat=2196,2198, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 6 ARG HN 55 ALA HA 4.50 (# 2473:25 Unique 3.87, 3.93 A) &rst ixpk= 2473, nxpk= 25, iat= 86, 886, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 4 SER HN 55 ALA HA 4.50 (# 2474:25 Unique 4.32, 4.43 A) &rst ixpk= 2474, nxpk= 25, iat= 56, 886, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 51 PRO HD+ 50 ALA HA 2.80 (# 2475:25 Unique 2.03, 2.17 A) &rst ixpk= 2475, nxpk= 25, iat= -1, 803, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 812, 813, &end # # 51 PRO HD- 50 ALA HA 2.80 (# 2476:25 Unique 2.03, 2.17 A) &rst ixpk= 2476, nxpk= 25, iat= -1, 803, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 812, 813, &end # # 48 PRO HB+ 48 PRO HD+ 4.50 (# 2477:25 Unique 2.98, 3.70 A) &rst ixpk= 2477, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 779, 780, igr2= 773, 774, &end # # 48 PRO HB+ 48 PRO HD- 3.50 (# 2478:25 Unique 2.98, 3.70 A) &rst ixpk= 2478, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 779, 780, igr2= 773, 774, &end # # 47 LEU HB- 48 PRO HD- 4.50 (# 2479:25 Unique 1.98, 2.65 A) &rst ixpk= 2479, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 757, 758, igr2= 773, 774, &end # # 17 VAL MGX 48 PRO HD+ 5.50 (# 2480:25 Unique 2.46, 4.71 A) &rst ixpk= 2480, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1= 278, 279, 280, 282, 283, 284, igr2= 773, 774, &end # # 39 LEU HN 39 LEU HB+ 3.50 (# 2481:25 Unique 2.10, 2.92 A) &rst ixpk= 2481, nxpk= 25, iat= 617, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 621, 622, &end # # 39 LEU HN 39 LEU HB- 4.50 (# 2482:25 Unique 2.10, 2.92 A) &rst ixpk= 2482, nxpk= 25, iat= 617, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 621, 622, &end # # 34 GLU HN 34 GLU HG+ 3.50 (# 2483:25 Unique 2.05, 3.21 A) &rst ixpk= 2483, nxpk= 25, iat= 528, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 535, 536, &end # # 110 ASN HD2- 110 ASN HB+ 4.50 (# 2484:25 Unique 2.12, 3.20 A) &rst ixpk= 2484, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1714,1715, igr2=1709,1710, &end # # 34 GLU HN 32 SER HB+ 4.50 (# 2485:25 Unique 2.31, 3.45 A) &rst ixpk= 2485, nxpk= 25, iat= 528, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 511, 512, &end # # 0 AMB 25-2:2486 100 PRO HA 4.50 (# 2486:25 Single Ambig) &rst ixpk= 2486, nxpk= 25, iat= -1,1563, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1582,2249,2254, &end # # 100 PRO HD+ 100 PRO HA 4.50 (# 2487:25 Unique 3.60, 3.85 A) &rst ixpk= 2487, nxpk= 25, iat= -1,1563, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1554,1555, &end # # 100 PRO HD- 100 PRO HA 4.50 (# 2488:25 Unique 3.60, 3.85 A) &rst ixpk= 2488, nxpk= 25, iat= -1,1563, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1554,1555, &end # # 33 ALA HN 32 SER HB- 5.50 (# 2489:25 Unique 2.28, 3.29 A) &rst ixpk= 2489, nxpk= 25, iat= 518, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 511, 512, &end # # 129 GLU HN 128 SER HB+ 4.50 (# 2490:25 Unique 2.47, 3.28 A) &rst ixpk= 2490, nxpk= 25, iat=2006, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1999,2000, &end # # 127 ARG HE 127 ARG HD+ 4.50 (# 2491:25 Unique 2.30, 2.67 A) &rst ixpk= 2491, nxpk= 25, iat=1984, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1981,1982, &end # # 6 ARG HE 0 AMB 25-1:2492 2.80 (# 2492:25 Single Ambig) &rst ixpk= 2492, nxpk= 25, iat= 99, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr2= 96, 97, 96, 97, &end # # 21 CYS HN 20 TRP HB+ 4.50 (# 2493:25 Unique 2.78, 3.45 A) &rst ixpk= 2493, nxpk= 25, iat= 341, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 321, 322, &end # # 21 CYS HN 20 TRP HB- 5.50 (# 2494:25 Unique 2.78, 3.45 A) &rst ixpk= 2494, nxpk= 25, iat= 341, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 321, 322, &end # # 73 MET HN 73 MET HB+ 5.50 (# 2495:25 Unique 2.30, 2.63 A) &rst ixpk= 2495, nxpk= 25, iat=1156, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1160,1161, &end # # 73 MET HN 73 MET HB- 4.50 (# 2496:25 Unique 2.30, 2.63 A) &rst ixpk= 2496, nxpk= 25, iat=1156, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1160,1161, &end # # 99 ALA HN 98 MET HB- 4.50 (# 2497:25 Unique 3.15, 3.73 A) &rst ixpk= 2497, nxpk= 25, iat=1543, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1530,1531, &end # # 73 MET HN 72 HIS HA 2.80 (# 2498:25 Unique 2.14, 2.16 A) &rst ixpk= 2498, nxpk= 25, iat=1156,1141, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 127 ARG HN 127 ARG HA 4.50 (# 2499:25 Unique 2.89, 2.90 A) &rst ixpk= 2499, nxpk= 25, iat=1971,1973, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 72 HIS HN 72 HIS HA 3.50 (# 2500:25 Unique 2.89, 2.91 A) &rst ixpk= 2500, nxpk= 25, iat=1139,1141, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 53 TRP HN 53 TRP HB+ 4.50 (# 2501:25 Unique 2.58, 3.15 A) &rst ixpk= 2501, nxpk= 25, iat= 844, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 848, 849, &end # # 53 TRP HN 53 TRP HB- 4.50 (# 2502:25 Unique 2.58, 3.15 A) &rst ixpk= 2502, nxpk= 25, iat= 844, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 848, 849, &end # # 53 TRP HA 53 TRP HB+ 3.50 (# 2503:25 Unique 2.41, 2.73 A) &rst ixpk= 2503, nxpk= 25, iat= 846, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 848, 849, &end # # 0 AMB 25-2:2504 53 TRP HB- 4.50 (# 2504:25 Single Ambig) &rst ixpk= 2504, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.18, r4= 8.93, igr1=1428,1429,1430,1432,1433,1434, 874, 875, 876, 878, 879, 880, 834, 835, 836, 838, 839, 840, igr2= 848, 849, &end # # 5 ILE MD1 94 HIS HB+ 4.50 (# 2505:25 Unique 3.71, 5.15 A) &rst ixpk= 2505, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 80, 81, 82, igr2=1473,1474, &end # # 91 LEU HA 94 HIS HB+ 4.50 (# 2506:25 Unique 2.89, 3.51 A) &rst ixpk= 2506, nxpk= 25, iat=1421, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1473,1474, &end # # 0 AMB 25-2:2507 0 AMB 25-1:2507 4.50 (# 2507:25 Double Ambig) &rst ixpk= 2507, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1668,1669,1673, igr2=1663,1664,1663,1664, &end # # 107 ASN HN 107 ASN HB+ 4.50 (# 2508:25 Unique 2.09, 2.70 A) &rst ixpk= 2508, nxpk= 25, iat=1659, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1663,1664, &end # # 117 TYR HN 116 PHE HB+ 4.50 (# 2509:25 Unique 2.58, 3.29 A) &rst ixpk= 2509, nxpk= 25, iat=1804, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1788,1789, &end # # 36 ARG HN 35 TYR HB- 4.50 (# 2510:25 Unique 2.62, 3.69 A) &rst ixpk= 2510, nxpk= 25, iat= 564, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 547, 548, &end # # 107 ASN HN 106 VAL HB 4.50 (# 2511:25 Unique 4.05, 4.18 A) &rst ixpk= 2511, nxpk= 25, iat=1659,1647, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 9 ARG HN 12 GLU HG+ 4.50 (# 2512:25 Unique 1.95, 2.40 A) &rst ixpk= 2512, nxpk= 25, iat= 145, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 208, 209, &end # # 9 ARG HN 12 GLU HG- 4.50 (# 2513:25 Unique 1.95, 2.40 A) &rst ixpk= 2513, nxpk= 25, iat= 145, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 208, 209, &end # # 144 TYR HN 143 ALA HA 2.80 (# 2514:25 Unique 2.23, 2.25 A) &rst ixpk= 2514, nxpk= 25, iat=2239,2231, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 111 GLU HN 110 ASN HA 2.80 (# 2515:25 Unique 2.14, 2.23 A) &rst ixpk= 2515, nxpk= 25, iat=1719,1707, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 110 ASN HN 110 ASN HA 2.80 (# 2516:25 Unique 2.75, 2.82 A) &rst ixpk= 2516, nxpk= 25, iat=1705,1707, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 53 TRP HN 52 LEU HA 2.80 (# 2517:25 Unique 2.54, 2.57 A) &rst ixpk= 2517, nxpk= 25, iat= 844, 827, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 81 ASP HN 81 ASP HA 2.80 (# 2518:25 Unique 2.75, 2.76 A) &rst ixpk= 2518, nxpk= 25, iat=1279,1281, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 25-2:2519 0 AMB 25-1:2519 3.50 (# 2519:25 Double Ambig) &rst ixpk= 2519, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1122,1601, igr2=1126,1127,1126,1127, &end # # 82 VAL HB 85 CYS HB+ 4.50 (# 2520:25 Unique 2.26, 3.17 A) &rst ixpk= 2520, nxpk= 25, iat=1295, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1342,1343, &end # # 103 THR HN 72 HIS HA 2.80 (# 2521:25 Unique 2.41, 2.61 A) &rst ixpk= 2521, nxpk= 25, iat=1601,1141, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 71 GLN HN 99 ALA MB 4.50 (# 2522:25 Unique 2.08, 4.74 A) &rst ixpk= 2522, nxpk= 25, iat=1122, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1547,1548,1549, &end # # 106 VAL HN 105 ASN HA 2.80 (# 2523:25 Unique 2.15, 2.33 A) &rst ixpk= 2523, nxpk= 25, iat=1643,1631, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 109 GLN HN 109 GLN HG+ 2.80 (# 2525:25 Unique 2.03, 3.03 A) &rst ixpk= 2525, nxpk= 25, iat=1688, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1695,1696, &end # # 142 LEU HG 141 ASN HA 4.50 (# 2527:25 Unique 3.32, 3.35 A) &rst ixpk= 2527, nxpk= 25, iat=2217,2198, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 7 ARG HN 6 ARG HA 2.80 (# 2528:25 Unique 2.65, 2.69 A) &rst ixpk= 2528, nxpk= 25, iat= 110, 88, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 6 ARG HN 6 ARG HA 3.50 (# 2529:25 Unique 2.89, 2.92 A) &rst ixpk= 2529, nxpk= 25, iat= 86, 88, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 25-2:2530 66 MET HA 2.80 (# 2530:25 Single Ambig) &rst ixpk= 2530, nxpk= 25, iat= -1,1051, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1053,1054,1053,1054, &end # # 66 MET HG+ 66 MET HA 4.50 (# 2531:25 Unique 2.43, 3.01 A) &rst ixpk= 2531, nxpk= 25, iat= -1,1051, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1056,1057, &end # # 66 MET HG- 66 MET HA 3.50 (# 2532:25 Unique 2.43, 3.01 A) &rst ixpk= 2532, nxpk= 25, iat= -1,1051, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1056,1057, &end # # 47 LEU HN 46 PHE HB- 3.50 (# 2533:25 Unique 2.59, 2.79 A) &rst ixpk= 2533, nxpk= 25, iat= 753, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 737, 738, &end # # 43 VAL HN 42 LEU HB- 3.50 (# 2534:25 Unique 3.76, 3.91 A) &rst ixpk= 2534, nxpk= 25, iat= 682, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 667, 668, &end # # 91 LEU HN 91 LEU HB- 3.50 (# 2535:25 Unique 2.20, 2.85 A) &rst ixpk= 2535, nxpk= 25, iat=1419, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1423,1424, &end # # 139 LEU HN 139 LEU HB+ 4.50 (# 2536:25 Unique 2.58, 2.90 A) &rst ixpk= 2536, nxpk= 25, iat=2158, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2162,2163, &end # # 139 LEU HN 139 LEU HB- 4.50 (# 2537:25 Unique 2.58, 2.90 A) &rst ixpk= 2537, nxpk= 25, iat=2158, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2162,2163, &end # # 47 LEU HN 48 PRO HD+ 3.50 (# 2538:25 Unique 2.15, 2.67 A) &rst ixpk= 2538, nxpk= 25, iat= 753, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 773, 774, &end # # 47 LEU HN 48 PRO HD- 3.50 (# 2539:25 Unique 2.15, 2.67 A) &rst ixpk= 2539, nxpk= 25, iat= 753, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 773, 774, &end # # 141 ASN HN 127 ARG HA 3.50 (# 2540:25 Unique 3.07, 3.14 A) &rst ixpk= 2540, nxpk= 25, iat=2196,1973, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 141 ASN HN 140 LEU HA 2.80 (# 2541:25 Unique 2.22, 2.22 A) &rst ixpk= 2541, nxpk= 25, iat=2196,2179, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 117 TYR HN 0 AMB 25-1:2542 2.80 (# 2542:25 Single Ambig) &rst ixpk= 2542, nxpk= 25, iat=1804, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr2=1808,1809,1808,1809, &end # # 117 TYR HN 116 PHE HB- 3.50 (# 2543:25 Unique 2.58, 3.29 A) &rst ixpk= 2543, nxpk= 25, iat=1804, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1788,1789, &end # # 102 LEU MDY 144 TYR HB+ 4.50 (# 2545:25 Unique 3.92, 5.74 A) &rst ixpk= 2545, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1591,1592,1593,1595,1596,1597, igr2=2243,2244, &end # # 0 AMB 25-2:2546 0 AMB 25-1:2546 4.50 (# 2546:25 Double Ambig) &rst ixpk= 2546, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.58, r4= 9.33, igr1=1505,1506,1507,1509,1510,1511,1505,1506,1507,1509, 1510,1511, igr2=2243,2244,2243,2244, &end # # 0 AMB 25-2:2547 144 TYR HB- 3.50 (# 2547:25 Single Ambig) &rst ixpk= 2547, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=1505,1506,1507,1509,1510,1511,1505,1506,1507,1509, 1510,1511, igr2=2243,2244, &end # # 0 AMB 25-2:2548 57 ASN HB- 4.50 (# 2548:25 Single Ambig) &rst ixpk= 2548, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1=1012,1013,1014,1016,1017,1018,1362,1363,1364,1366, 1367,1368, igr2= 914, 915, &end # # 44 ARG HN 43 VAL HA 4.50 (# 2549:25 Unique 3.52, 3.53 A) &rst ixpk= 2549, nxpk= 25, iat= 698, 684, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 25-2:2550 43 VAL HA 2.80 (# 2550:25 Single Ambig) &rst ixpk= 2550, nxpk= 25, iat= -1, 684, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 682, 753, &end # # 46 PHE HN 43 VAL HA 3.50 (# 2551:25 Unique 3.57, 3.60 A) &rst ixpk= 2551, nxpk= 25, iat= 733, 684, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 45 SER HN 43 VAL HA 4.50 (# 2552:25 Unique 3.66, 3.67 A) &rst ixpk= 2552, nxpk= 25, iat= 722, 684, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 46 PHE HB- 43 VAL HA 3.50 (# 2553:25 Unique 2.87, 3.39 A) &rst ixpk= 2553, nxpk= 25, iat= -1, 684, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 737, 738, &end # # 20 TRP HB- 17 VAL HA 4.50 (# 2554:25 Unique 2.96, 3.55 A) &rst ixpk= 2554, nxpk= 25, iat= -1, 274, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 321, 322, &end # # 43 VAL HN 42 LEU HA 3.50 (# 2555:25 Unique 3.50, 3.50 A) &rst ixpk= 2555, nxpk= 25, iat= 682, 665, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 130 VAL HN 129 GLU HA 3.50 (# 2556:25 Unique 3.51, 3.54 A) &rst ixpk= 2556, nxpk= 25, iat=2021,2008, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 45 SER HN 42 LEU HA 3.50 (# 2557:25 Unique 3.59, 3.60 A) &rst ixpk= 2557, nxpk= 25, iat= 722, 665, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 25-2:2558 83 ARG HA 5.50 (# 2558:25 Single Ambig) &rst ixpk= 2558, nxpk= 25, iat= -1,1309, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1317,1318,1317,1318, &end # # 60 ASP HN 60 ASP HB+ 3.50 (# 2560:25 Unique 3.15, 3.80 A) &rst ixpk= 2560, nxpk= 25, iat= 963, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 967, 968, &end # # 133 LEU HA 133 LEU HB- 2.80 (# 2561:25 Unique 2.37, 2.70 A) &rst ixpk= 2561, nxpk= 25, iat=2063, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=2065,2066, &end # # 91 LEU HA 91 LEU HB+ 4.50 (# 2562:25 Unique 2.65, 2.81 A) &rst ixpk= 2562, nxpk= 25, iat=1421, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1423,1424, &end # # 60 ASP HN 60 ASP HA 2.80 (# 2563:25 Unique 2.28, 2.28 A) &rst ixpk= 2563, nxpk= 25, iat= 963, 965, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 25-2:2565 0 AMB 25-1:2565 2.80 (# 2565:25 Double Ambig) &rst ixpk= 2565, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1= 365,1253, igr2=1257,1258,1257,1258, &end # # 0 AMB 25-2:2566 79 ASP HB- 2.80 (# 2566:25 Single Ambig) &rst ixpk= 2566, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 365,1253, igr2=1257,1258, &end # # 74 ASP HN 74 ASP HB- 2.80 (# 2567:25 Unique 2.09, 2.73 A) &rst ixpk= 2567, nxpk= 25, iat=1173, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1177,1178, &end # # 31 LEU HN 31 LEU HB- 4.50 (# 2568:25 Unique 2.06, 2.80 A) &rst ixpk= 2568, nxpk= 25, iat= 488, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 492, 493, &end # # 140 LEU HN 140 LEU HB- 5.50 (# 2569:25 Unique 2.77, 3.36 A) &rst ixpk= 2569, nxpk= 25, iat=2177, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=2181,2182, &end # # 140 LEU HN 140 LEU HB+ 4.50 (# 2570:25 Unique 2.77, 3.36 A) &rst ixpk= 2570, nxpk= 25, iat=2177, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2181,2182, &end # # 132 ASP HN 132 ASP HB+ 2.80 (# 2571:25 Unique 2.88, 3.29 A) &rst ixpk= 2571, nxpk= 25, iat=2049, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=2053,2054, &end # # 0 AMB 25-2:2572 0 AMB 25-1:2572 2.80 (# 2572:25 Double Ambig) &rst ixpk= 2572, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1=1892,2049, igr2=1896,1897,2053,2054, &end # # 131 ASP HN 131 ASP HB+ 3.50 (# 2573:25 Unique 2.27, 2.56 A) &rst ixpk= 2573, nxpk= 25, iat=2037, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2041,2042, &end # # 132 ASP HN 131 ASP HB+ 2.80 (# 2574:25 Unique 1.90, 2.72 A) &rst ixpk= 2574, nxpk= 25, iat=2049, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=2041,2042, &end # # 132 ASP HN 131 ASP HB- 2.80 (# 2575:25 Unique 1.90, 2.72 A) &rst ixpk= 2575, nxpk= 25, iat=2049, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=2041,2042, &end # # 131 ASP HN 131 ASP HB- 4.50 (# 2576:25 Unique 2.27, 2.56 A) &rst ixpk= 2576, nxpk= 25, iat=2037, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2041,2042, &end # # 0 AMB 25-2:2577 0 AMB 25-1:2577 5.50 (# 2577:25 Double Ambig) &rst ixpk= 2577, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.73, r4= 9.48, igr1=2127,2128,2127,2128, igr2=2041,2042,2041,2042, &end # # 0 AMB 25-2:2578 131 ASP HB- 5.50 (# 2578:25 Single Ambig) &rst ixpk= 2578, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.78, r4= 8.53, igr1=2127,2128,2127,2128, igr2=2041,2042, &end # # 0 AMB 25-2:2580 0 AMB 25-1:2580 3.50 (# 2580:25 Double Ambig) &rst ixpk= 2580, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1=2094,2095,2094,2095, igr2=2041,2042,2041,2042, &end # # 0 AMB 25-2:2581 131 ASP HB- 2.80 (# 2581:25 Single Ambig) &rst ixpk= 2581, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1=2094,2095,2094,2095, igr2=2041,2042, &end # # 16 LEU HN 16 LEU HB+ 3.50 (# 2582:25 Unique 2.80, 3.19 A) &rst ixpk= 2582, nxpk= 25, iat= 253, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 257, 258, &end # # 16 LEU HN 16 LEU HB- 4.50 (# 2583:25 Unique 2.80, 3.19 A) &rst ixpk= 2583, nxpk= 25, iat= 253, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 257, 258, &end # # 16 LEU HA 16 LEU HB- 3.50 (# 2584:25 Unique 2.30, 2.64 A) &rst ixpk= 2584, nxpk= 25, iat= 255, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 257, 258, &end # # 48 PRO HD- 47 LEU HB+ 4.50 (# 2585:25 Unique 1.98, 2.65 A) &rst ixpk= 2585, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 773, 774, igr2= 757, 758, &end # # 48 PRO HD- 47 LEU HB- 4.50 (# 2586:25 Unique 1.98, 2.65 A) &rst ixpk= 2586, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 773, 774, igr2= 757, 758, &end # # 74 ASP HN 74 ASP HA 2.80 (# 2587:25 Unique 2.79, 2.86 A) &rst ixpk= 2587, nxpk= 25, iat=1173,1175, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 74 ASP HN 68 LEU HA 3.50 (# 2588:25 Unique 2.81, 3.02 A) &rst ixpk= 2588, nxpk= 25, iat=1173,1087, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 77 PHE HN 77 PHE HA 3.50 (# 2589:25 Unique 2.94, 2.95 A) &rst ixpk= 2589, nxpk= 25, iat=1214,1216, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 105 ASN HN 105 ASN HA 2.80 (# 2590:25 Unique 2.94, 2.94 A) &rst ixpk= 2590, nxpk= 25, iat=1629,1631, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 25-2:2591 0 AMB 25-1:2591 4.50 (# 2591:25 Double Ambig) &rst ixpk= 2591, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1= 939,1869,1403, igr2= 949, 950,1389,1390,1389,1390, &end # # 0 AMB 25-2:2592 0 AMB 25-1:2592 5.50 (# 2592:25 Double Ambig) &rst ixpk= 2592, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.90, r4= 9.65, igr1= 919, 920,1307, igr2= 949, 950,1317,1318,1317,1318, &end # # 44 ARG HE 0 AMB 25-1:2593 2.80 (# 2593:25 Single Ambig) &rst ixpk= 2593, nxpk= 25, iat= 711, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr2= 708, 709, 708, 709, &end # # 88 GLY HN 88 GLY HA- 2.80 (# 2594:25 Unique 2.29, 2.53 A) &rst ixpk= 2594, nxpk= 25, iat=1372, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1374,1375, &end # # 0 AMB 25-2:2595 88 GLY HA- 3.50 (# 2595:25 Single Ambig) &rst ixpk= 2595, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1423,1424,1360, igr2=1374,1375, &end # # 0 AMB 25-2:2596 0 AMB 25-1:2596 4.50 (# 2596:25 Double Ambig) &rst ixpk= 2596, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.58, r4= 9.33, igr1=1204,1205,1206,1208,1209,1210,1444,1445,1446,1448, 1449,1450, igr2=1374,1375,1374,1375, &end # # 0 AMB 25-2:2597 88 GLY HA- 3.50 (# 2597:25 Single Ambig) &rst ixpk= 2597, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=1204,1205,1206,1208,1209,1210,1444,1445,1446,1448, 1449,1450, igr2=1374,1375, &end # # 19 ILE HN 19 ILE HG1- 4.50 (# 2598:25 Unique 2.45, 3.28 A) &rst ixpk= 2598, nxpk= 25, iat= 298, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 308, 309, &end # # 109 GLN HN 109 GLN HB- 3.50 (# 2599:25 Unique 2.26, 3.01 A) &rst ixpk= 2599, nxpk= 25, iat=1688, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1692,1693, &end # # 19 ILE HA 19 ILE HG1- 4.50 (# 2600:25 Unique 2.28, 2.64 A) &rst ixpk= 2600, nxpk= 25, iat= 300, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 308, 309, &end # # 109 GLN HA 109 GLN HB- 3.50 (# 2602:25 Unique 2.41, 2.77 A) &rst ixpk= 2602, nxpk= 25, iat=1690, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1692,1693, &end # # 99 ALA HN 96 LEU HA 3.50 (# 2603:25 Unique 3.19, 3.26 A) &rst ixpk= 2603, nxpk= 25, iat=1543,1498, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 109 GLN HN 109 GLN HA 2.80 (# 2604:25 Unique 2.75, 2.79 A) &rst ixpk= 2604, nxpk= 25, iat=1688,1690, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 25-2:2605 24 VAL MGX 4.50 (# 2605:25 Single Ambig) &rst ixpk= 2605, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 577, 403, igr2= 393, 394, 395, 397, 398, 399, &end # # 25 ASP HN 24 VAL HB 4.50 (# 2606:25 Unique 2.41, 2.92 A) &rst ixpk= 2606, nxpk= 25, iat= 403, 391, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 25-2:2607 24 VAL HB 3.50 (# 2607:25 Single Ambig) &rst ixpk= 2607, nxpk= 25, iat= -1, 391, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 389, 343, &end # # 25 ASP HN 25 ASP HB+ 3.50 (# 2608:25 Unique 2.14, 2.80 A) &rst ixpk= 2608, nxpk= 25, iat= 403, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 407, 408, &end # # 3 ILE HA 3 ILE HB 3.50 (# 2609:25 Unique 3.02, 3.02 A) &rst ixpk= 2609, nxpk= 25, iat= 39, 41, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 8 SER HN 7 ARG HD+ 4.50 (# 2610:25 Unique 3.88, 4.76 A) &rst ixpk= 2610, nxpk= 25, iat= 134, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 120, 121, &end # # 8 SER HN 7 ARG HD- 5.50 (# 2611:25 Unique 3.88, 4.76 A) &rst ixpk= 2611, nxpk= 25, iat= 134, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 120, 121, &end # # 53 TRP HA 7 ARG HD+ 4.50 (# 2612:25 Unique 3.94, 4.68 A) &rst ixpk= 2612, nxpk= 25, iat= 846, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 120, 121, &end # # 53 TRP HA 7 ARG HD- 4.50 (# 2613:25 Unique 3.94, 4.68 A) &rst ixpk= 2613, nxpk= 25, iat= 846, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 120, 121, &end # # 0 AMB 25-2:2614 33 ALA MB 4.50 (# 2614:25 Single Ambig) &rst ixpk= 2614, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1= 577, 543, 588, igr2= 522, 523, 524, &end # # 16 LEU HN 18 ALA MB 4.50 (# 2615:25 Unique 4.83, 5.90 A) &rst ixpk= 2615, nxpk= 25, iat= 253, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 292, 293, 294, &end # # 126 GLY HN 125 THR HA 4.50 (# 2616:25 Unique 3.13, 3.41 A) &rst ixpk= 2616, nxpk= 25, iat=1964,1952, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 20 TRP HZ3 21 CYS HA 4.50 (# 2617:25 Unique 3.13, 3.27 A) &rst ixpk= 2617, nxpk= 25, iat= 334, 343, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 57 ASN HN 57 ASN HA 3.50 (# 2618:25 Unique 2.93, 2.94 A) &rst ixpk= 2618, nxpk= 25, iat= 910, 912, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 25-2:2619 43 VAL MGX 5.50 (# 2619:25 Single Ambig) &rst ixpk= 2619, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1= 663, 651, igr2= 688, 689, 690, 692, 693, 694, &end # # 97 SER HN 94 HIS HA 4.50 (# 2620:25 Unique 3.77, 3.82 A) &rst ixpk= 2620, nxpk= 25, iat=1515,1471, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 83 ARG HN 83 ARG HA 4.50 (# 2621:25 Unique 2.75, 2.79 A) &rst ixpk= 2621, nxpk= 25, iat=1307,1309, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 50 ALA HN 47 LEU HA 4.50 (# 2622:25 Unique 3.64, 3.70 A) &rst ixpk= 2622, nxpk= 25, iat= 801, 755, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 122 PHE HD 117 TYR HA 4.50 (# 2623:25 Unique 2.70, 4.86 A) &rst ixpk= 2623, nxpk= 25, iat= -1,1806, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1900,1908, &end # # 122 PHE HD 120 VAL HB 4.50 (# 2624:25 Unique 1.99, 4.17 A) &rst ixpk= 2624, nxpk= 25, iat= -1,1873, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1900,1908, &end # # 45 SER HN 44 ARG HA 3.50 (# 2625:25 Unique 3.32, 3.32 A) &rst ixpk= 2625, nxpk= 25, iat= 722, 700, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 77 PHE HD 77 PHE HB+ 3.50 (# 2628:25 Unique 2.29, 3.04 A) &rst ixpk= 2628, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1222,1230, igr2=1218,1219, &end # # 98 MET HN 99 ALA MB 4.50 (# 2629:25 Unique 4.52, 5.30 A) &rst ixpk= 2629, nxpk= 25, iat=1526, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1547,1548,1549, &end # # 0 AMB 25-2:2630 0 AMB 25-1:2630 3.50 (# 2630:25 Double Ambig) &rst ixpk= 2630, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1=2133,2138,1700,1701, igr2= 547, 548, 547, 548, &end # # 141 ASN HD2+ 141 ASN HB- 4.50 (# 2631:25 Unique 2.67, 3.50 A) &rst ixpk= 2631, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2205,2206, igr2=2200,2201, &end # # 122 PHE HE 144 TYR HB- 4.50 (# 2632:25 Unique 3.28, 5.50 A) &rst ixpk= 2632, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1902,1906, igr2=2243,2244, &end # # 144 TYR HE 121 GLY HA+ 4.50 (# 2635:25 Unique 3.16, 5.45 A) &rst ixpk= 2635, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2249,2254, igr2=1887,1888, &end # # 102 LEU HN 102 LEU MDX 4.50 (# 2636:25 Unique 3.04, 4.48 A) &rst ixpk= 2636, nxpk= 25, iat=1582, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1591,1592,1593,1595,1596,1597, &end # # 0 AMB 25-2:2638 113 ALA HA 4.50 (# 2638:25 Single Ambig) &rst ixpk= 2638, nxpk= 25, iat= -1,1753, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1714,1715,1792,1800, &end # # 117 TYR HD 116 PHE HB- 4.50 (# 2639:25 Unique 2.47, 5.50 A) &rst ixpk= 2639, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1812,1821, igr2=1788,1789, &end # # 117 TYR HD 116 PHE HB+ 4.50 (# 2640:25 Unique 2.47, 5.50 A) &rst ixpk= 2640, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1812,1821, igr2=1788,1789, &end # # 117 TYR HE 104 THR MG2 5.50 (# 2641:25 Unique 2.22, 4.87 A) &rst ixpk= 2641, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1814,1819, igr2=1621,1622,1623, &end # # 65 PHE HA 65 PHE HB- 4.50 (# 2642:25 Unique 2.43, 2.45 A) &rst ixpk= 2642, nxpk= 25, iat=1031, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1033,1034, &end # # 142 LEU HA 142 LEU HB+ 5.50 (# 2645:25 Unique 2.23, 2.58 A) &rst ixpk= 2645, nxpk= 25, iat=2212, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=2214,2215, &end # # 142 LEU HA 142 LEU HB- 5.50 (# 2646:25 Unique 2.23, 2.58 A) &rst ixpk= 2646, nxpk= 25, iat=2212, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=2214,2215, &end # # 66 MET HA 66 MET HB- 3.50 (# 2647:25 Unique 2.40, 2.73 A) &rst ixpk= 2647, nxpk= 25, iat=1051, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1053,1054, &end # # 0 AMB 25-2:2648 0 AMB 25-1:2648 4.50 (# 2648:25 Double Ambig) &rst ixpk= 2648, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 39, 846, igr2= 47, 48, 117, 118, &end # # 140 LEU HA 140 LEU HB- 4.50 (# 2649:25 Unique 2.32, 2.66 A) &rst ixpk= 2649, nxpk= 25, iat=2179, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2181,2182, &end # # 140 LEU HA 140 LEU HB+ 4.50 (# 2650:25 Unique 2.32, 2.66 A) &rst ixpk= 2650, nxpk= 25, iat=2179, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2181,2182, &end # # 102 LEU HA 71 GLN HB+ 4.50 (# 2651:25 Unique 1.95, 3.39 A) &rst ixpk= 2651, nxpk= 25, iat=1584, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1126,1127, &end # # 117 TYR HN 114 VAL HA 5.50 (# 2652:25 Unique 4.05, 4.12 A) &rst ixpk= 2652, nxpk= 25, iat=1804,1763, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 113 ALA MB 114 VAL HA 4.50 (# 2653:25 Unique 3.92, 4.82 A) &rst ixpk= 2653, nxpk= 25, iat= -1,1763, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1755,1756,1757, &end # # 40 GLU HN 37 THR HA 4.50 (# 2654:25 Unique 3.40, 3.51 A) &rst ixpk= 2654, nxpk= 25, iat= 636, 590, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 41 ASP HN 37 THR HA 5.50 (# 2655:25 Unique 4.32, 4.68 A) &rst ixpk= 2655, nxpk= 25, iat= 651, 590, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 19 ILE HG1- 19 ILE HA 2.80 (# 2656:25 Unique 2.28, 2.64 A) &rst ixpk= 2656, nxpk= 25, iat= -1, 300, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 308, 309, &end # # 22 ARG HB- 19 ILE HA 4.50 (# 2657:25 Unique 2.27, 3.41 A) &rst ixpk= 2657, nxpk= 25, iat= -1, 300, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 356, 357, &end # # 0 AMB 25-2:2658 8 SER HB- 5.50 (# 2658:25 Single Ambig) &rst ixpk= 2658, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.78, r4= 8.53, igr1= 829, 830, 757, 758, igr2= 138, 139, &end # # 54 VAL MGY 8 SER HB- 4.50 (# 2659:25 Unique 2.22, 4.11 A) &rst ixpk= 2659, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 874, 875, 876, 878, 879, 880, igr2= 138, 139, &end # # 54 VAL MGY 8 SER HB+ 4.50 (# 2660:25 Unique 2.22, 4.11 A) &rst ixpk= 2660, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 874, 875, 876, 878, 879, 880, igr2= 138, 139, &end # # 24 VAL HB 21 CYS HA 4.50 (# 2662:25 Unique 2.84, 3.38 A) &rst ixpk= 2662, nxpk= 25, iat= 391, 343, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 120 VAL HN 117 TYR HA 5.50 (# 2665:25 Unique 3.50, 3.52 A) &rst ixpk= 2665, nxpk= 25, iat=1869,1806, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 20 TRP HH2 40 GLU HA 3.50 (# 2666:25 Unique 2.71, 2.95 A) &rst ixpk= 2666, nxpk= 25, iat= 332, 638, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 43 VAL MGY 40 GLU HA 4.50 (# 2668:25 Unique 2.99, 4.40 A) &rst ixpk= 2668, nxpk= 25, iat= -1, 638, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 688, 689, 690, 692, 693, 694, &end # # 39 LEU HB+ 40 GLU HA 5.50 (# 2669:25 Unique 3.87, 4.29 A) &rst ixpk= 2669, nxpk= 25, iat= -1, 638, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 621, 622, &end # # 56 VAL HA 60 ASP HA 4.50 (# 2670:25 Unique 4.55, 4.58 A) &rst ixpk= 2670, nxpk= 25, iat= 896, 965, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 135 LYS HN 135 LYS HA 4.50 (# 2671:25 Unique 2.88, 2.91 A) &rst ixpk= 2671, nxpk= 25, iat=2087,2089, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 142 LEU HB+ 142 LEU HA 3.50 (# 2672:25 Unique 2.23, 2.58 A) &rst ixpk= 2672, nxpk= 25, iat= -1,2212, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2214,2215, &end # # 142 LEU MDY 142 LEU HA 5.50 (# 2673:25 Unique 2.37, 4.17 A) &rst ixpk= 2673, nxpk= 25, iat= -1,2212, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=2219,2220,2221,2223,2224,2225, &end # # 142 LEU HG 105 ASN HA 4.50 (# 2674:25 Unique 2.87, 3.26 A) &rst ixpk= 2674, nxpk= 25, iat=2217,1631, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 142 LEU MDY 105 ASN HA 4.50 (# 2675:25 Unique 3.60, 5.11 A) &rst ixpk= 2675, nxpk= 25, iat= -1,1631, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2219,2220,2221,2223,2224,2225, &end # # 0 AMB 25-2:2676 0 AMB 25-1:2676 5.50 (# 2676:25 Double Ambig) &rst ixpk= 2676, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1= 776, 777, 832, igr2= 218, 219, 218, 219, &end # # 48 PRO HG- 13 GLY HA- 5.50 (# 2677:25 Unique 4.16, 5.18 A) &rst ixpk= 2677, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 776, 777, igr2= 218, 219, &end # # 0 AMB 25-2:2678 0 AMB 25-1:2678 5.50 (# 2678:25 Double Ambig) &rst ixpk= 2678, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.73, r4= 9.48, igr1= 776, 777, 149, 150, igr2= 218, 219, 218, 219, &end # # 48 PRO HB+ 13 GLY HA- 4.50 (# 2679:25 Unique 1.93, 3.41 A) &rst ixpk= 2679, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 779, 780, igr2= 218, 219, &end # # 141 ASN HB+ 126 GLY HA- 5.50 (# 2680:25 Unique 2.00, 3.92 A) &rst ixpk= 2680, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=2200,2201, igr2=1966,1967, &end # # 141 ASN HB- 126 GLY HA- 4.50 (# 2681:25 Unique 2.00, 3.92 A) &rst ixpk= 2681, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2200,2201, igr2=1966,1967, &end # # 104 THR MG2 142 LEU HB+ 3.50 (# 2682:25 Unique 2.56, 4.06 A) &rst ixpk= 2682, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1621,1622,1623, igr2=2214,2215, &end # # 104 THR MG2 142 LEU HB- 4.50 (# 2683:25 Unique 2.56, 4.06 A) &rst ixpk= 2683, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1621,1622,1623, igr2=2214,2215, &end # # 142 LEU MDY 142 LEU HB- 4.50 (# 2684:25 Unique 2.21, 3.27 A) &rst ixpk= 2684, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2219,2220,2221,2223,2224,2225, igr2=2214,2215, &end # # 0 AMB 25-2:2685 102 LEU HB- 3.50 (# 2685:25 Single Ambig) &rst ixpk= 2685, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=1505,1506,1507,1509,1510,1511,1505,1506,1507,1509, 1510,1511, igr2=1586,1587, &end # # 144 TYR HE 146 GLY HA- 4.50 (# 2687:25 Unique 4.22, 5.47 A) &rst ixpk= 2687, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2249,2254, igr2=2278,2279, &end # # 144 TYR HE 146 GLY HA+ 5.50 (# 2690:25 Unique 4.22, 5.47 A) &rst ixpk= 2690, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=2249,2254, igr2=2278,2279, &end # # 102 LEU HA 102 LEU HB- 4.50 (# 2691:25 Unique 2.28, 2.45 A) &rst ixpk= 2691, nxpk= 25, iat=1584, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1586,1587, &end # # 46 PHE HD 46 PHE HB+ 3.50 (# 2692:25 Unique 2.30, 3.04 A) &rst ixpk= 2692, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 741, 749, igr2= 737, 738, &end # # 47 LEU HN 46 PHE HB+ 4.50 (# 2694:25 Unique 2.59, 2.79 A) &rst ixpk= 2694, nxpk= 25, iat= 753, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 737, 738, &end # # 82 VAL HN 81 ASP HB+ 4.50 (# 2695:25 Unique 2.52, 3.22 A) &rst ixpk= 2695, nxpk= 25, iat=1291, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1283,1284, &end # # 0 AMB 25-2:2696 0 AMB 25-1:2696 2.80 (# 2696:25 Double Ambig) &rst ixpk= 2696, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.34, r4= 6.09, igr1=1297,1298,1299,1301,1302,1303,2070,2071,2072,2074, 2075,2076, igr2=1283,1284,2053,2054, &end # # 35 TYR HA 35 TYR HB- 3.50 (# 2698:25 Unique 2.56, 2.83 A) &rst ixpk= 2698, nxpk= 25, iat= 545, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 547, 548, &end # # 113 ALA HA 116 PHE HB+ 3.50 (# 2699:25 Unique 2.18, 2.81 A) &rst ixpk= 2699, nxpk= 25, iat=1753, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1788,1789, &end # # 113 ALA HA 116 PHE HB- 3.50 (# 2700:25 Unique 2.18, 2.81 A) &rst ixpk= 2700, nxpk= 25, iat=1753, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1788,1789, &end # # 144 TYR HA 144 TYR HB+ 3.50 (# 2701:25 Unique 2.44, 2.78 A) &rst ixpk= 2701, nxpk= 25, iat=2241, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2243,2244, &end # # 16 LEU HA 19 ILE HB 3.50 (# 2702:25 Unique 3.00, 3.08 A) &rst ixpk= 2702, nxpk= 25, iat= 255, 302, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 19 ILE HA 19 ILE HB 3.50 (# 2703:25 Unique 3.01, 3.01 A) &rst ixpk= 2703, nxpk= 25, iat= 300, 302, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 25-2:2704 0 AMB 25-1:2704 4.50 (# 2704:25 Double Ambig) &rst ixpk= 2704, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.14, r4= 7.89, igr1=1663,1664, 472, 473, igr2=1709,1710,1709,1710, &end # # 0 AMB 25-2:2705 93 GLU HG- 3.50 (# 2705:25 Single Ambig) &rst ixpk= 2705, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=1505,1506,1507,1509,1510,1511,1505,1506,1507,1509, 1510,1511, igr2=1461,1462, &end # # 62 PRO HA 54 VAL HB 3.50 (# 2706:25 Unique 3.37, 3.51 A) &rst ixpk= 2706, nxpk= 25, iat=1002, 872, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 1 MET HA 1 MET HB- 3.50 (# 2707:25 Unique 2.37, 2.67 A) &rst ixpk= 2707, nxpk= 25, iat= 6, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 8, 9, &end # # 112 GLN HE2+ 112 GLN HG- 4.50 (# 2708:25 Unique 2.14, 3.40 A) &rst ixpk= 2708, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1746,1747, igr2=1741,1742, &end # # 104 THR HA 73 MET HB+ 4.50 (# 2711:25 Unique 1.98, 2.85 A) &rst ixpk= 2711, nxpk= 25, iat=1617, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1160,1161, &end # # 127 ARG HD+ 127 ARG HB+ 5.50 (# 2712:25 Unique 2.38, 3.01 A) &rst ixpk= 2712, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1981,1982, igr2=1975,1976, &end # # 127 ARG HD- 127 ARG HB+ 4.50 (# 2713:25 Unique 2.38, 3.01 A) &rst ixpk= 2713, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1981,1982, igr2=1975,1976, &end # # 127 ARG HD- 127 ARG HB- 4.50 (# 2714:25 Unique 2.38, 3.01 A) &rst ixpk= 2714, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1981,1982, igr2=1975,1976, &end # # 127 ARG HD+ 127 ARG HB- 4.50 (# 2715:25 Unique 2.38, 3.01 A) &rst ixpk= 2715, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1981,1982, igr2=1975,1976, &end # # 62 PRO HD- 0 AMB 25-1:2716 3.50 (# 2716:25 Single Ambig) &rst ixpk= 2716, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 993, 994, igr2= 982, 983, 982, 983, &end # # 57 ASN HD2- 0 AMB 25-1:2717 3.50 (# 2717:25 Single Ambig) &rst ixpk= 2717, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 919, 920, igr2= 982, 983, 982, 983, &end # # 101 GLU HN 100 PRO HB+ 4.50 (# 2718:25 Unique 3.33, 3.75 A) &rst ixpk= 2718, nxpk= 25, iat=1567, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1560,1561, &end # # 21 CYS HN 21 CYS HB- 4.50 (# 2719:25 Unique 2.14, 2.56 A) &rst ixpk= 2719, nxpk= 25, iat= 341, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 345, 346, &end # # 22 ARG HN 21 CYS HB- 4.50 (# 2720:25 Unique 2.73, 3.51 A) &rst ixpk= 2720, nxpk= 25, iat= 352, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 345, 346, &end # # 18 ALA HA 21 CYS HB- 4.50 (# 2721:25 Unique 2.84, 3.25 A) &rst ixpk= 2721, nxpk= 25, iat= 290, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 345, 346, &end # # 0 AMB 25-2:2723 24 VAL MGY 3.50 (# 2723:25 Single Ambig) &rst ixpk= 2723, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 343, 389, igr2= 393, 394, 395, 397, 398, 399, &end # # 0 AMB 25-2:2724 95 ALA MB 4.50 (# 2724:25 Single Ambig) &rst ixpk= 2724, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.18, r4= 8.93, igr1=1505,1506,1507,1509,1510,1511,1505,1506,1507,1509, 1510,1511, igr2=1490,1491,1492, &end # # 53 TRP HB+ 5 ILE MG2 4.50 (# 2725:25 Unique 2.14, 2.99 A) &rst ixpk= 2725, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 848, 849, igr2= 73, 74, 75, &end # # 66 MET ME 5 ILE MG2 5.50 (# 2726:25 Unique 3.30, 4.74 A) &rst ixpk= 2726, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.93, r4= 8.68, igr1=1060,1061,1062, igr2= 73, 74, 75, &end # # 142 LEU HB- 104 THR MG2 3.50 (# 2727:25 Unique 2.56, 4.06 A) &rst ixpk= 2727, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2214,2215, igr2=1621,1622,1623, &end # # 106 VAL MGY 104 THR MG2 4.50 (# 2728:25 Unique 4.66, 6.89 A) &rst ixpk= 2728, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1=1649,1650,1651,1653,1654,1655, igr2=1621,1622,1623, &end # # 0 AMB 25-2:2729 104 THR MG2 4.50 (# 2729:25 Single Ambig) &rst ixpk= 2729, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.18, r4= 8.93, igr1=1591,1592,1593,1595,1596,1597,1649,1650,1651,1653, 1654,1655, igr2=1621,1622,1623, &end # # 142 LEU MDX 104 THR MG2 5.50 (# 2730:25 Unique 2.82, 4.95 A) &rst ixpk= 2730, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.90, r4= 9.65, igr1=2219,2220,2221,2223,2224,2225, igr2=1621,1622,1623, &end # # 0 AMB 25-2:2731 19 ILE MG2 5.50 (# 2731:25 Single Ambig) &rst ixpk= 2731, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1257,1258, 321, 322, igr2= 304, 305, 306, &end # # 23 SER HB+ 19 ILE MG2 5.50 (# 2732:25 Unique 3.22, 5.05 A) &rst ixpk= 2732, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 380, 381, igr2= 304, 305, 306, &end # # 117 TYR HN 117 TYR HA 3.50 (# 2734:25 Unique 2.81, 2.82 A) &rst ixpk= 2734, nxpk= 25, iat=1804,1806, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 55 ALA HN 55 ALA HA 3.50 (# 2735:25 Unique 2.92, 2.92 A) &rst ixpk= 2735, nxpk= 25, iat= 884, 886, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 145 VAL HN 145 VAL HA 3.50 (# 2736:25 Unique 2.94, 2.95 A) &rst ixpk= 2736, nxpk= 25, iat=2260,2262, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 25-2:2737 145 VAL HA 2.80 (# 2737:25 Single Ambig) &rst ixpk= 2737, nxpk= 25, iat= -1,2262, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=2266,2267,2268,2270,2271,2272,2266,2267,2268,2270, 2271,2272, &end # # 145 VAL HB 145 VAL HA 3.50 (# 2738:25 Unique 2.56, 2.97 A) &rst ixpk= 2738, nxpk= 25, iat=2264,2262, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 104 THR HN 143 ALA HA 3.50 (# 2739:25 Unique 3.48, 3.50 A) &rst ixpk= 2739, nxpk= 25, iat=1615,2231, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 103 THR HB 143 ALA HA 4.50 (# 2740:25 Unique 3.68, 3.77 A) &rst ixpk= 2740, nxpk= 25, iat=1605,2231, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 144 TYR HB+ 143 ALA HA 4.50 (# 2741:25 Unique 4.34, 4.68 A) &rst ixpk= 2741, nxpk= 25, iat= -1,2231, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2243,2244, &end # # 144 TYR HB- 143 ALA HA 4.50 (# 2742:25 Unique 4.34, 4.68 A) &rst ixpk= 2742, nxpk= 25, iat= -1,2231, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2243,2244, &end # # 95 ALA HN 92 VAL HA 4.50 (# 2744:25 Unique 3.46, 3.51 A) &rst ixpk= 2744, nxpk= 25, iat=1486,1440, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 47 LEU HG 43 VAL HA 5.50 (# 2745:25 Unique 3.67, 3.73 A) &rst ixpk= 2745, nxpk= 25, iat= 760, 684, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 90 VAL HB 87 VAL HA 2.80 (# 2746:25 Unique 2.39, 2.47 A) &rst ixpk= 2746, nxpk= 25, iat=1407,1358, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 25-2:2747 90 VAL HA 5.50 (# 2747:25 Single Ambig) &rst ixpk= 2747, nxpk= 25, iat= -1,1405, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1386,1387,1423,1424, &end # # 139 LEU HB- 128 SER HB- 4.50 (# 2748:25 Unique 3.70, 4.68 A) &rst ixpk= 2748, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2162,2163, igr2=1999,2000, &end # # 0 AMB 25-2:2749 80 PRO HA 5.50 (# 2749:25 Single Ambig) &rst ixpk= 2749, nxpk= 25, iat= -1,1275, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1317,1318,1317,1318, &end # # 96 LEU HB- 100 PRO HA 5.50 (# 2750:25 Unique 3.70, 4.54 A) &rst ixpk= 2750, nxpk= 25, iat= -1,1563, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1500,1501, &end # # 0 AMB 25-2:2751 0 AMB 25-1:2751 4.50 (# 2751:25 Double Ambig) &rst ixpk= 2751, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1266,1267,2145,2146, igr2= 380, 381,2154, &end # # 21 CYS HB- 21 CYS HA 2.80 (# 2752:25 Unique 2.48, 2.78 A) &rst ixpk= 2752, nxpk= 25, iat= -1, 343, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 345, 346, &end # # 19 ILE MG2 20 TRP HA 4.50 (# 2753:25 Unique 3.09, 4.12 A) &rst ixpk= 2753, nxpk= 25, iat= -1, 319, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 304, 305, 306, &end # # 98 MET HN 0 AMB 25-1:2754 4.50 (# 2754:25 Single Ambig) &rst ixpk= 2754, nxpk= 25, iat=1526, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr2=1519,1520,1519,1520, &end # # 97 SER HA 0 AMB 25-1:2756 2.80 (# 2756:25 Single Ambig) &rst ixpk= 2756, nxpk= 25, iat=1517, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr2=1519,1520,1519,1520, &end # # 0 AMB 25-2:2757 120 VAL HA 4.50 (# 2757:25 Single Ambig) &rst ixpk= 2757, nxpk= 25, iat= -1,1871, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1851,1852,1851,1852, &end # # 119 LYS HN 116 PHE HA 5.50 (# 2758:25 Unique 3.61, 3.66 A) &rst ixpk= 2758, nxpk= 25, iat=1847,1786, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 117 TYR HN 116 PHE HA 4.50 (# 2759:25 Unique 3.51, 3.53 A) &rst ixpk= 2759, nxpk= 25, iat=1804,1786, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 119 LYS HD- 116 PHE HA 5.50 (# 2761:25 Unique 2.41, 4.40 A) &rst ixpk= 2761, nxpk= 25, iat= -1,1786, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1857,1858, &end # # 79 ASP HB+ 63 VAL HA 4.50 (# 2762:25 Unique 2.91, 3.84 A) &rst ixpk= 2762, nxpk= 25, iat= -1,1008, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1257,1258, &end # # 63 VAL HN 63 VAL HA 4.50 (# 2763:25 Unique 2.91, 2.93 A) &rst ixpk= 2763, nxpk= 25, iat=1006,1008, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 82 VAL HN 82 VAL HA 4.50 (# 2764:25 Unique 2.83, 2.93 A) &rst ixpk= 2764, nxpk= 25, iat=1291,1293, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 90 VAL HN 89 ARG HA 4.50 (# 2765:25 Unique 3.44, 3.46 A) &rst ixpk= 2765, nxpk= 25, iat=1403,1381, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 25-2:2766 45 SER HA 4.50 (# 2766:25 Single Ambig) &rst ixpk= 2766, nxpk= 25, iat= -1, 724, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 702, 703, 790, 791, &end # # 122 PHE HN 118 LYS HA 4.50 (# 2767:25 Unique 3.15, 3.29 A) &rst ixpk= 2767, nxpk= 25, iat=1892,1827, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 36 ARG HD- 36 ARG HA 4.50 (# 2770:25 Unique 2.03, 3.23 A) &rst ixpk= 2770, nxpk= 25, iat= -1, 566, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 574, 575, &end # # 94 HIS HB- 91 LEU HA 4.50 (# 2771:25 Unique 2.89, 3.51 A) &rst ixpk= 2771, nxpk= 25, iat= -1,1421, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1473,1474, &end # # 78 ILE HG1- 78 ILE HA 4.50 (# 2772:25 Unique 2.64, 2.97 A) &rst ixpk= 2772, nxpk= 25, iat= -1,1236, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1244,1245, &end # # 78 ILE MD1 78 ILE HA 4.50 (# 2773:25 Unique 4.34, 4.68 A) &rst ixpk= 2773, nxpk= 25, iat= -1,1236, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1247,1248,1249, &end # # 54 VAL MGY 8 SER HA 3.50 (# 2774:25 Unique 2.31, 3.72 A) &rst ixpk= 2774, nxpk= 25, iat= -1, 136, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 874, 875, 876, 878, 879, 880, &end # # 54 VAL HN 7 ARG HA 3.50 (# 2775:25 Unique 3.53, 3.55 A) &rst ixpk= 2775, nxpk= 25, iat= 868, 112, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 77 PHE HN 66 MET HA 4.50 (# 2776:25 Unique 4.24, 4.42 A) &rst ixpk= 2776, nxpk= 25, iat=1214,1051, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 25-2:2779 131 ASP HA 3.50 (# 2779:25 Single Ambig) &rst ixpk= 2779, nxpk= 25, iat= -1,2039, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2049,2123, &end # # 141 ASN HD2+ 105 ASN HA 5.50 (# 2780:25 Unique 2.37, 3.34 A) &rst ixpk= 2780, nxpk= 25, iat= -1,1631, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=2205,2206, &end # # 0 AMB 25-2:2781 57 ASN HA 4.50 (# 2781:25 Single Ambig) &rst ixpk= 2781, nxpk= 25, iat= -1, 912, r1= 0.00, r2= 1.80, r3= 6.22, r4= 6.97, igr1= 15, 16, 17, 928, 929, 928, 929, &end # # 137 TYR HA 138 PRO HD+ 2.80 (# 2782:25 Unique 2.22, 2.71 A) &rst ixpk= 2782, nxpk= 25, iat=2125, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=2145,2146, &end # # 137 TYR HA 138 PRO HD- 2.80 (# 2783:25 Unique 2.22, 2.71 A) &rst ixpk= 2783, nxpk= 25, iat=2125, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=2145,2146, &end # # 135 LYS HB- 136 PRO HD- 3.50 (# 2784:25 Unique 2.04, 3.38 A) &rst ixpk= 2784, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2091,2092, igr2=2110,2111, &end # # 0 AMB 25-2:2785 136 PRO HD- 5.50 (# 2785:25 Single Ambig) &rst ixpk= 2785, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.78, r4= 8.53, igr1=2094,2095,2094,2095, igr2=2110,2111, &end # # 135 LYS HB+ 136 PRO HD+ 4.50 (# 2786:25 Unique 2.04, 3.38 A) &rst ixpk= 2786, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2091,2092, igr2=2110,2111, &end # # 0 AMB 25-2:2788 0 AMB 25-1:2788 4.50 (# 2788:25 Double Ambig) &rst ixpk= 2788, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.58, r4= 9.33, igr1=2266,2267,2268,2270,2271,2272,2266,2267,2268,2270, 2271,2272, igr2=2278,2279,2278,2279, &end # # 52 LEU MDX 52 LEU HB+ 4.50 (# 2789:25 Unique 2.16, 3.26 A) &rst ixpk= 2789, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 834, 835, 836, 838, 839, 840, igr2= 829, 830, &end # # 0 AMB 25-2:2790 0 AMB 25-1:2790 2.80 (# 2790:25 Double Ambig) &rst ixpk= 2790, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1= 152, 153, 152, 153, 149, 150, igr2= 155, 156, 155, 156, 155, 156, &end # # 0 AMB 25-2:2791 0 AMB 25-1:2791 2.80 (# 2791:25 Double Ambig) &rst ixpk= 2791, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.18, r4= 5.93, igr1= 946, 947, 946, 947, 152, 153, 152, 153, 149, 150, igr2= 949, 950, 155, 156, &end # # 31 LEU MDX 31 LEU HB+ 4.50 (# 2792:25 Unique 2.00, 3.24 A) &rst ixpk= 2792, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 497, 498, 499, 501, 502, 503, igr2= 492, 493, &end # # 77 PHE HD 77 PHE HB- 3.50 (# 2793:25 Unique 2.29, 3.04 A) &rst ixpk= 2793, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1222,1230, igr2=1218,1219, &end # # 46 PHE HN 46 PHE HB+ 2.80 (# 2795:25 Unique 2.56, 3.01 A) &rst ixpk= 2795, nxpk= 25, iat= 733, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 737, 738, &end # # 93 GLU HA 96 LEU HB- 4.50 (# 2796:25 Unique 2.45, 3.14 A) &rst ixpk= 2796, nxpk= 25, iat=1456, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1500,1501, &end # # 0 AMB 25-2:2797 42 LEU HB- 3.50 (# 2797:25 Single Ambig) &rst ixpk= 2797, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 619, 726, 727, igr2= 667, 668, &end # # 0 AMB 25-2:2798 119 LYS HE- 4.50 (# 2798:25 Single Ambig) &rst ixpk= 2798, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1851,1852,1851,1852, igr2=1860,1861, &end # # 139 LEU HB- 105 ASN HB- 4.50 (# 2801:25 Unique 3.64, 5.07 A) &rst ixpk= 2801, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2162,2163, igr2=1633,1634, &end # # 43 VAL MGY 47 LEU HB+ 4.50 (# 2802:25 Unique 2.67, 5.58 A) &rst ixpk= 2802, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 688, 689, 690, 692, 693, 694, igr2= 757, 758, &end # # 17 VAL MGX 47 LEU HB- 4.50 (# 2803:25 Unique 2.25, 4.50 A) &rst ixpk= 2803, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 278, 279, 280, 282, 283, 284, igr2= 757, 758, &end # # 2 VAL HA 3 ILE HB 4.50 (# 2804:25 Unique 4.65, 4.66 A) &rst ixpk= 2804, nxpk= 25, iat= 23, 41, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 30 PHE HN 30 PHE HB+ 4.50 (# 2806:25 Unique 2.36, 3.17 A) &rst ixpk= 2806, nxpk= 25, iat= 468, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 472, 473, &end # # 36 ARG HN 35 TYR HB+ 4.50 (# 2808:25 Unique 2.62, 3.69 A) &rst ixpk= 2808, nxpk= 25, iat= 564, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 547, 548, &end # # 30 PHE HN 30 PHE HB- 4.50 (# 2809:25 Unique 2.36, 3.17 A) &rst ixpk= 2809, nxpk= 25, iat= 468, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 472, 473, &end # # 53 TRP HB+ 66 MET HB+ 4.50 (# 2810:25 Unique 2.11, 3.81 A) &rst ixpk= 2810, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 848, 849, igr2=1053,1054, &end # # 0 AMB 25-2:2811 0 AMB 25-1:2811 3.50 (# 2811:25 Double Ambig) &rst ixpk= 2811, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1134,1135, 332, igr2=1574,1575, 643, 644, &end # # 71 GLN HE2- 101 GLU HG- 3.50 (# 2812:25 Unique 3.65, 4.72 A) &rst ixpk= 2812, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1134,1135, igr2=1574,1575, &end # # 12 GLU HN 0 AMB 25-1:2813 3.50 (# 2813:25 Single Ambig) &rst ixpk= 2813, nxpk= 25, iat= 201, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr2= 193, 194, 193, 194, &end # # 39 LEU HN 38 GLU HG+ 5.50 (# 2815:25 Unique 4.34, 4.84 A) &rst ixpk= 2815, nxpk= 25, iat= 617, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 609, 610, &end # # 35 TYR HA 38 GLU HG+ 5.50 (# 2816:25 Unique 4.00, 4.70 A) &rst ixpk= 2816, nxpk= 25, iat= 545, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 609, 610, &end # # 134 GLY HN 130 VAL HB 4.50 (# 2820:25 Unique 3.22, 3.25 A) &rst ixpk= 2820, nxpk= 25, iat=2080,2025, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 113 ALA HN 112 GLN HG+ 5.50 (# 2821:25 Unique 4.23, 4.67 A) &rst ixpk= 2821, nxpk= 25, iat=1751, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1741,1742, &end # # 112 GLN HE2- 112 GLN HG+ 5.50 (# 2822:25 Unique 2.14, 3.40 A) &rst ixpk= 2822, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1746,1747, igr2=1741,1742, &end # # 128 SER HN 127 ARG HB+ 4.50 (# 2823:25 Unique 2.80, 3.44 A) &rst ixpk= 2823, nxpk= 25, iat=1995, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1975,1976, &end # # 73 MET HN 72 HIS HB- 5.50 (# 2824:25 Unique 3.19, 4.18 A) &rst ixpk= 2824, nxpk= 25, iat=1156, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1143,1144, &end # # 138 PRO HD- 138 PRO HB+ 4.50 (# 2826:25 Unique 2.98, 3.70 A) &rst ixpk= 2826, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2145,2146, igr2=2151,2152, &end # # 9 ARG HD+ 9 ARG HB+ 4.50 (# 2827:25 Unique 2.23, 3.07 A) &rst ixpk= 2827, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 155, 156, igr2= 149, 150, &end # # 13 GLY HA- 48 PRO HB- 4.50 (# 2828:25 Unique 1.93, 3.41 A) &rst ixpk= 2828, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 218, 219, igr2= 779, 780, &end # # 5 ILE MG2 53 TRP HB+ 4.50 (# 2829:25 Unique 2.14, 2.99 A) &rst ixpk= 2829, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 73, 74, 75, igr2= 848, 849, &end # # 108 GLU HN 108 GLU HB+ 3.50 (# 2830:25 Unique 2.07, 2.62 A) &rst ixpk= 2830, nxpk= 25, iat=1673, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1677,1678, &end # # 28 HIS HB- 24 VAL HB 4.50 (# 2831:25 Unique 3.86, 4.84 A) &rst ixpk= 2831, nxpk= 25, iat= -1, 391, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 443, 444, &end # # 136 PRO HD- 135 LYS HB+ 5.50 (# 2832:25 Unique 2.04, 3.38 A) &rst ixpk= 2832, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=2110,2111, igr2=2091,2092, &end # # 130 VAL HN 129 GLU HB+ 5.50 (# 2833:25 Unique 2.45, 3.13 A) &rst ixpk= 2833, nxpk= 25, iat=2021, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=2010,2011, &end # # 130 VAL HN 129 GLU HB- 4.50 (# 2834:25 Unique 2.45, 3.13 A) &rst ixpk= 2834, nxpk= 25, iat=2021, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2010,2011, &end # # 99 ALA MB 71 GLN HB- 4.50 (# 2835:25 Unique 2.00, 4.04 A) &rst ixpk= 2835, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1547,1548,1549, igr2=1126,1127, &end # # 125 THR MG2 123 LYS HD- 5.50 (# 2836:25 Unique 2.15, 4.47 A) &rst ixpk= 2836, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1956,1957,1958, igr2=1922,1923, &end # # 0 AMB 25-2:2838 0 AMB 25-1:2838 2.80 (# 2838:25 Double Ambig) &rst ixpk= 2838, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.29, r4= 7.04, igr1=2070,2071,2072,2074,2075,2076,2186,2187,2188,2190, 2191,2192,2094,2095,2094,2095, igr2=2097,2098,1978,1979,2097,2098,2097,2098, &end # # 96 LEU HA 102 LEU MDY 4.50 (# 2839:25 Unique 2.00, 4.23 A) &rst ixpk= 2839, nxpk= 25, iat=1498, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1591,1592,1593,1595,1596,1597, &end # # 96 LEU HN 102 LEU MDY 5.50 (# 2840:25 Unique 3.75, 5.25 A) &rst ixpk= 2840, nxpk= 25, iat=1496, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2=1591,1592,1593,1595,1596,1597, &end # # 102 LEU HN 102 LEU MDY 4.50 (# 2841:25 Unique 3.04, 4.48 A) &rst ixpk= 2841, nxpk= 25, iat=1582, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1591,1592,1593,1595,1596,1597, &end # # 0 AMB 25-2:2842 102 LEU MDY 5.50 (# 2842:25 Single Ambig) &rst ixpk= 2842, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1584,1605, igr2=1591,1592,1593,1595,1596,1597, &end # # 0 AMB 25-2:2843 102 LEU MDY 5.50 (# 2843:25 Single Ambig) &rst ixpk= 2843, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1488,1440, igr2=1591,1592,1593,1595,1596,1597, &end # # 0 AMB 25-2:2844 102 LEU MDY 2.80 (# 2844:25 Single Ambig) &rst ixpk= 2844, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1=1589,1490,1491,1492, igr2=1591,1592,1593,1595,1596,1597, &end # # 0 AMB 25-2:2846 0 AMB 25-1:2846 5.50 (# 2846:25 Double Ambig) &rst ixpk= 2846, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.78, r4= 8.53, igr1=2125,2160, igr2=2148,2149,2116,2117, &end # # 136 PRO HD+ 136 PRO HB+ 4.50 (# 2847:25 Unique 2.98, 3.70 A) &rst ixpk= 2847, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2110,2111, igr2=2116,2117, &end # # 43 VAL HN 42 LEU HG 4.50 (# 2848:25 Unique 2.05, 2.08 A) &rst ixpk= 2848, nxpk= 25, iat= 682, 670, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 5 ILE HN 5 ILE HG1- 4.50 (# 2849:25 Unique 2.56, 3.43 A) &rst ixpk= 2849, nxpk= 25, iat= 67, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 77, 78, &end # # 24 VAL MGX 28 HIS HB- 4.50 (# 2850:25 Unique 2.00, 4.28 A) &rst ixpk= 2850, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 393, 394, 395, 397, 398, 399, igr2= 443, 444, &end # # 52 LEU HN 52 LEU HG 3.50 (# 2851:25 Unique 1.91, 1.92 A) &rst ixpk= 2851, nxpk= 25, iat= 825, 832, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 96 LEU HA 96 LEU HG 4.50 (# 2852:25 Unique 2.75, 2.78 A) &rst ixpk= 2852, nxpk= 25, iat=1498,1503, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 118 LYS HN 118 LYS HG+ 4.50 (# 2853:25 Unique 3.51, 4.06 A) &rst ixpk= 2853, nxpk= 25, iat=1825, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1832,1833, &end # # 118 LYS HA 118 LYS HG+ 5.50 (# 2854:25 Unique 2.03, 2.65 A) &rst ixpk= 2854, nxpk= 25, iat=1827, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1832,1833, &end # # 119 LYS HA 119 LYS HG+ 5.50 (# 2855:25 Unique 2.04, 2.96 A) &rst ixpk= 2855, nxpk= 25, iat=1849, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1854,1855, &end # # 119 LYS HA 119 LYS HG- 5.50 (# 2856:25 Unique 2.04, 2.96 A) &rst ixpk= 2856, nxpk= 25, iat=1849, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1854,1855, &end # # 93 GLU HG- 96 LEU MDX 4.50 (# 2857:25 Unique 3.87, 6.77 A) &rst ixpk= 2857, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1461,1462, igr2=1505,1506,1507,1509,1510,1511, &end # # 0 AMB 25-2:2858 96 LEU MDX 5.50 (# 2858:25 Single Ambig) &rst ixpk= 2858, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3=10.25, r4=11.00, igr1=1586,1587,1560,1561,1167,1168,1169, igr2=1505,1506,1507,1509,1510,1511, &end # # 6 ARG HN 6 ARG HG+ 4.50 (# 2859:25 Unique 2.07, 2.87 A) &rst ixpk= 2859, nxpk= 25, iat= 86, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 93, 94, &end # # 63 VAL HN 54 VAL MGY 4.50 (# 2860:25 Unique 4.90, 6.81 A) &rst ixpk= 2860, nxpk= 25, iat=1006, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 874, 875, 876, 878, 879, 880, &end # # 72 HIS HD2 67 LEU MDX 4.50 (# 2861:25 Unique 4.81, 6.40 A) &rst ixpk= 2861, nxpk= 25, iat=1152, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1075,1076,1077,1079,1080,1081, &end # # 125 THR HB 143 ALA MB 5.50 (# 2862:25 Unique 5.14, 5.86 A) &rst ixpk= 2862, nxpk= 25, iat=1954, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr2=2233,2234,2235, &end # # 0 AMB 25-2:2863 91 LEU MDX 5.50 (# 2863:25 Single Ambig) &rst ixpk= 2863, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1= 886, 69, igr2=1428,1429,1430,1432,1433,1434, &end # # 0 AMB 25-2:2864 103 THR MG2 5.50 (# 2864:25 Single Ambig) &rst ixpk= 2864, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1126,1127,2243,2244, igr2=1607,1608,1609, &end # # 0 AMB 25-2:2865 103 THR MG2 5.50 (# 2865:25 Single Ambig) &rst ixpk= 2865, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1571,1572,1160,1161, igr2=1607,1608,1609, &end # # 26 ALA HN 27 THR MG2 4.50 (# 2866:25 Unique 4.33, 5.51 A) &rst ixpk= 2866, nxpk= 25, iat= 415, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 431, 432, 433, &end # # 57 ASN HD2- 63 VAL MGY 4.50 (# 2867:25 Unique 2.55, 4.61 A) &rst ixpk= 2867, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 919, 920, igr2=1012,1013,1014,1016,1017,1018, &end # # 0 AMB 25-2:2868 82 VAL MGX 5.50 (# 2868:25 Single Ambig) &rst ixpk= 2868, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.90, r4= 9.65, igr1=1307, 919, 920, igr2=1297,1298,1299,1301,1302,1303, &end # # 123 LYS HE- 145 VAL MGX 5.50 (# 2872:25 Unique 4.90, 6.52 A) &rst ixpk= 2872, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1925,1926, igr2=2266,2267,2268,2270,2271,2272, &end # # 122 PHE HA 145 VAL MGX 4.50 (# 2873:25 Unique 3.81, 5.99 A) &rst ixpk= 2873, nxpk= 25, iat=1894, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=2266,2267,2268,2270,2271,2272, &end # # 1 MET ME 82 VAL MGY 2.80 (# 2875:25 Unique 2.02, 5.01 A) &rst ixpk= 2875, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1= 15, 16, 17, igr2=1297,1298,1299,1301,1302,1303, &end # # 1 MET ME 63 VAL MGX 4.50 (# 2876:25 Unique 3.93, 6.34 A) &rst ixpk= 2876, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1= 15, 16, 17, igr2=1012,1013,1014,1016,1017,1018, &end # # 0 AMB 25-2:2877 63 VAL MGX 4.50 (# 2877:25 Single Ambig) &rst ixpk= 2877, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.93, r4= 8.68, igr1= 979, 980, 979, 980,1360, igr2=1012,1013,1014,1016,1017,1018, &end # # 52 LEU HN 50 ALA MB 5.50 (# 2878:25 Unique 3.64, 4.53 A) &rst ixpk= 2878, nxpk= 25, iat= 825, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr2= 805, 806, 807, &end # # 94 HIS HN 66 MET ME 5.50 (# 2880:25 Unique 4.34, 5.20 A) &rst ixpk= 2880, nxpk= 25, iat=1469, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr2=1060,1061,1062, &end # # 53 TRP HN 66 MET ME 5.50 (# 2881:25 Unique 4.42, 5.30 A) &rst ixpk= 2881, nxpk= 25, iat= 844, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr2=1060,1061,1062, &end # # 5 ILE MG2 66 MET ME 5.50 (# 2883:25 Unique 3.30, 4.74 A) &rst ixpk= 2883, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.93, r4= 8.68, igr1= 73, 74, 75, igr2=1060,1061,1062, &end # # 85 CYS HB+ 1 MET ME 4.50 (# 2886:25 Unique 2.73, 4.49 A) &rst ixpk= 2886, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1342,1343, igr2= 15, 16, 17, &end # # 57 ASN HA 1 MET ME 5.50 (# 2887:25 Unique 3.49, 4.80 A) &rst ixpk= 2887, nxpk= 25, iat= 912, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr2= 15, 16, 17, &end # # 82 VAL HA 1 MET ME 5.50 (# 2889:25 Unique 3.25, 5.46 A) &rst ixpk= 2889, nxpk= 25, iat=1293, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr2= 15, 16, 17, &end # # 57 ASN HB+ 1 MET ME 5.50 (# 2890:25 Unique 2.09, 3.48 A) &rst ixpk= 2890, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 914, 915, igr2= 15, 16, 17, &end # # 85 CYS HB- 1 MET ME 4.50 (# 2891:25 Unique 2.73, 4.49 A) &rst ixpk= 2891, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1342,1343, igr2= 15, 16, 17, &end # # 73 MET HN 73 MET ME 5.50 (# 2892:25 Unique 5.23, 6.24 A) &rst ixpk= 2892, nxpk= 25, iat=1156, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr2=1167,1168,1169, &end # # 0 AMB 25-2:2893 73 MET ME 5.50 (# 2893:25 Single Ambig) &rst ixpk= 2893, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1615,1438, igr2=1167,1168,1169, &end # # 20 TRP HN 19 ILE MG2 5.50 (# 2895:25 Unique 3.03, 3.85 A) &rst ixpk= 2895, nxpk= 25, iat= 317, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr2= 304, 305, 306, &end # # 77 PHE HB- 19 ILE MG2 4.50 (# 2896:25 Unique 3.09, 4.31 A) &rst ixpk= 2896, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1218,1219, igr2= 304, 305, 306, &end # # 5 ILE HN 5 ILE MD1 4.50 (# 2897:25 Unique 3.56, 4.46 A) &rst ixpk= 2897, nxpk= 25, iat= 67, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 80, 81, 82, &end # # 57 ASN HA 3 ILE MD1 4.50 (# 2898:25 Unique 1.99, 2.85 A) &rst ixpk= 2898, nxpk= 25, iat= 912, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 50, 51, 52, &end # # 135 LYS HN 135 LYS HB+ 4.50 (# 2899:25 Unique 2.69, 3.23 A) &rst ixpk= 2899, nxpk= 25, iat=2087, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2091,2092, &end # # 142 LEU HN 141 ASN HB- 4.50 (# 2900:25 Unique 3.43, 4.03 A) &rst ixpk= 2900, nxpk= 25, iat=2210, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2200,2201, &end # # 137 TYR HN 137 TYR HA 4.50 (# 2901:25 Unique 2.82, 2.85 A) &rst ixpk= 2901, nxpk= 25, iat=2123,2125, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 137 TYR HN 136 PRO HA 3.50 (# 2902:25 Unique 2.35, 2.46 A) &rst ixpk= 2902, nxpk= 25, iat=2123,2119, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 136 PRO HG+ 136 PRO HA 3.50 (# 2903:25 Unique 3.85, 3.94 A) &rst ixpk= 2903, nxpk= 25, iat= -1,2119, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2113,2114, &end # # 127 ARG HN 127 ARG HB+ 4.50 (# 2904:25 Unique 2.19, 3.44 A) &rst ixpk= 2904, nxpk= 25, iat=1971, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1975,1976, &end # # 127 ARG HN 127 ARG HB- 4.50 (# 2905:25 Unique 2.19, 3.44 A) &rst ixpk= 2905, nxpk= 25, iat=1971, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1975,1976, &end # # 131 ASP HN 131 ASP HA 4.50 (# 2906:25 Unique 2.84, 2.86 A) &rst ixpk= 2906, nxpk= 25, iat=2037,2039, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 25-2:2907 133 LEU HA 2.80 (# 2907:25 Single Ambig) &rst ixpk= 2907, nxpk= 25, iat= -1,2063, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=2061,2080, &end # # 0 AMB 25-2:2908 133 LEU HB- 3.50 (# 2908:25 Single Ambig) &rst ixpk= 2908, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2061,2080, igr2=2065,2066, &end # # 113 ALA HN 113 ALA MB 2.80 (# 2909:25 Unique 2.08, 2.89 A) &rst ixpk= 2909, nxpk= 25, iat=1751, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2=1755,1756,1757, &end # # 115 GLY HN 114 VAL HA 5.50 (# 2910:25 Unique 3.51, 3.52 A) &rst ixpk= 2910, nxpk= 25, iat=1777,1763, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 120 VAL HB 117 TYR HA 4.50 (# 2911:25 Unique 3.49, 3.73 A) &rst ixpk= 2911, nxpk= 25, iat=1873,1806, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 101 GLU HN 101 GLU HA 2.80 (# 2912:25 Unique 2.94, 2.94 A) &rst ixpk= 2912, nxpk= 25, iat=1567,1569, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 105 ASN HD2- 105 ASN HB- 4.50 (# 2913:25 Unique 2.12, 3.18 A) &rst ixpk= 2913, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1638,1639, igr2=1633,1634, &end # # 108 GLU HN 107 ASN HB- 4.50 (# 2914:25 Unique 2.87, 3.91 A) &rst ixpk= 2914, nxpk= 25, iat=1673, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1663,1664, &end # # 109 GLN HN 108 GLU HA 5.50 (# 2915:25 Unique 3.28, 3.44 A) &rst ixpk= 2915, nxpk= 25, iat=1688,1675, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 110 ASN HB+ 110 ASN HA 3.50 (# 2916:25 Unique 2.35, 2.73 A) &rst ixpk= 2916, nxpk= 25, iat= -1,1707, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1709,1710, &end # # 93 GLU HG+ 90 VAL HA 5.50 (# 2917:25 Unique 2.83, 4.28 A) &rst ixpk= 2917, nxpk= 25, iat= -1,1405, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1461,1462, &end # # 0 AMB 25-2:2918 90 VAL HB 4.50 (# 2918:25 Single Ambig) &rst ixpk= 2918, nxpk= 25, iat= -1,1407, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 80, 81, 82,1247,1248,1249, &end # # 92 VAL HN 91 LEU HB+ 4.50 (# 2919:25 Unique 2.82, 3.11 A) &rst ixpk= 2919, nxpk= 25, iat=1438, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1423,1424, &end # # 94 HIS HN 91 LEU HA 3.50 (# 2920:25 Unique 3.50, 3.52 A) &rst ixpk= 2920, nxpk= 25, iat=1469,1421, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 92 VAL HN 91 LEU HB- 5.50 (# 2921:25 Unique 2.82, 3.11 A) &rst ixpk= 2921, nxpk= 25, iat=1438, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1423,1424, &end # # 76 LEU MDY 91 LEU HB+ 3.50 (# 2922:25 Unique 2.15, 3.82 A) &rst ixpk= 2922, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1204,1205,1206,1208,1209,1210, igr2=1423,1424, &end # # 93 GLU HN 93 GLU HB+ 2.80 (# 2923:25 Unique 2.19, 2.87 A) &rst ixpk= 2923, nxpk= 25, iat=1454, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1458,1459, &end # # 0 AMB 25-2:2925 41 ASP HA 4.50 (# 2925:25 Single Ambig) &rst ixpk= 2925, nxpk= 25, iat= -1, 653, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 643, 644, 640, 641, 640, 641, &end # # 43 VAL MGY 44 ARG HA 4.50 (# 2926:25 Unique 3.86, 5.54 A) &rst ixpk= 2926, nxpk= 25, iat= -1, 700, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 688, 689, 690, 692, 693, 694, &end # # 44 ARG HN 0 AMB 25-1:2927 4.50 (# 2927:25 Single Ambig) &rst ixpk= 2927, nxpk= 25, iat= 698, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr2= 705, 706, 705, 706, &end # # 5 ILE HN 5 ILE HA 3.50 (# 2928:25 Unique 2.94, 2.94 A) &rst ixpk= 2928, nxpk= 25, iat= 67, 69, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 9 ARG HN 9 ARG HA 3.50 (# 2929:25 Unique 2.91, 2.94 A) &rst ixpk= 2929, nxpk= 25, iat= 145, 147, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 52 LEU HA 52 LEU MDY 5.50 (# 2931:25 Unique 3.86, 4.74 A) &rst ixpk= 2931, nxpk= 25, iat= 827, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2= 834, 835, 836, 838, 839, 840, &end # # 142 LEU HN 142 LEU HG 4.50 (# 2932:25 Unique 2.23, 2.31 A) &rst ixpk= 2932, nxpk= 25, iat=2210,2217, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 101 GLU HN 101 GLU HG- 2.80 (# 2933:25 Unique 2.64, 2.80 A) &rst ixpk= 2933, nxpk= 25, iat=1567, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1574,1575, &end # # 62 PRO HD+ 56 VAL MGY 5.50 (# 2934:25 Unique 3.29, 5.88 A) &rst ixpk= 2934, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1= 993, 994, igr2= 900, 901, 902, 904, 905, 906, &end # # 83 ARG HN 0 AMB 25-1:2935 5.50 (# 2935:25 Single Ambig) &rst ixpk= 2935, nxpk= 25, iat=1307, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr2=1314,1315,1314,1315, &end # # 0 AMB 25-2:2936 0 AMB 25-1:2936 4.50 (# 2936:25 Double Ambig) &rst ixpk= 2936, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1=1902,1906, 786, igr2=1873, 779, 780, &end # # 46 PHE HN 46 PHE HA 3.50 (# 2937:25 Unique 2.94, 2.94 A) &rst ixpk= 2937, nxpk= 25, iat= 733, 735, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 59 ARG HD+ 59 ARG HA 4.50 (# 2938:25 Unique 2.33, 3.83 A) &rst ixpk= 2938, nxpk= 25, iat= -1, 941, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 949, 950, &end # # 0 AMB 25-2:2939 147 ALA HA 4.50 (# 2939:25 Single Ambig) &rst ixpk= 2939, nxpk= 25, iat= -1,2285, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2278,2279,1887,1888, &end # # 104 THR HN 143 ALA MB 5.50 (# 2940:25 Unique 4.97, 5.63 A) &rst ixpk= 2940, nxpk= 25, iat=1615, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr2=2233,2234,2235, &end # # 0 AMB 25-2:2941 143 ALA MB 4.50 (# 2941:25 Single Ambig) &rst ixpk= 2941, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1605,1584, igr2=2233,2234,2235, &end # # 144 TYR HB- 143 ALA MB 4.50 (# 2942:25 Unique 4.79, 5.79 A) &rst ixpk= 2942, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2243,2244, igr2=2233,2234,2235, &end # # 142 LEU MDX 142 LEU HB- 4.50 (# 2943:25 Unique 2.21, 3.27 A) &rst ixpk= 2943, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2219,2220,2221,2223,2224,2225, igr2=2214,2215, &end # # 136 PRO HD- 136 PRO HG- 3.50 (# 2944:25 Unique 2.30, 2.58 A) &rst ixpk= 2944, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2110,2111, igr2=2113,2114, &end # # 69 SER HN 68 LEU HG 3.50 (# 2945:25 Unique 2.69, 2.94 A) &rst ixpk= 2945, nxpk= 25, iat=1104,1092, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 98 MET HG+ 95 ALA HA 5.50 (# 2946:25 Unique 3.54, 4.39 A) &rst ixpk= 2946, nxpk= 25, iat= -1,1488, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1533,1534, &end # # 136 PRO HB+ 136 PRO HA 3.50 (# 2947:25 Unique 2.30, 2.51 A) &rst ixpk= 2947, nxpk= 25, iat= -1,2119, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2116,2117, &end # # 127 ARG HD+ 127 ARG HG+ 4.50 (# 2948:25 Unique 2.22, 2.66 A) &rst ixpk= 2948, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1981,1982, igr2=1978,1979, &end # # 127 ARG HD+ 127 ARG HG- 4.50 (# 2949:25 Unique 2.22, 2.66 A) &rst ixpk= 2949, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1981,1982, igr2=1978,1979, &end # # 123 LYS HE- 123 LYS HG+ 4.50 (# 2950:25 Unique 2.11, 3.12 A) &rst ixpk= 2950, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1925,1926, igr2=1919,1920, &end # # 122 PHE HA 122 PHE HB+ 5.50 (# 2951:25 Unique 2.58, 2.80 A) &rst ixpk= 2951, nxpk= 25, iat=1894, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1896,1897, &end # # 122 PHE HA 122 PHE HB- 4.50 (# 2952:25 Unique 2.58, 2.80 A) &rst ixpk= 2952, nxpk= 25, iat=1894, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1896,1897, &end # # 114 VAL HN 106 VAL MGY 4.50 (# 2953:25 Unique 2.93, 4.78 A) &rst ixpk= 2953, nxpk= 25, iat=1761, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1649,1650,1651,1653,1654,1655, &end # # 110 ASN HD2- 110 ASN HB- 4.50 (# 2954:25 Unique 2.12, 3.20 A) &rst ixpk= 2954, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1714,1715, igr2=1709,1710, &end # # 109 GLN HN 109 GLN HG- 2.80 (# 2955:25 Unique 2.03, 3.03 A) &rst ixpk= 2955, nxpk= 25, iat=1688, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1695,1696, &end # # 0 AMB 25-2:2957 108 GLU HA 5.50 (# 2957:25 Single Ambig) &rst ixpk= 2957, nxpk= 25, iat= -1,1675, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=2177,1995, &end # # 108 GLU HB+ 108 GLU HA 2.80 (# 2958:25 Unique 2.27, 2.82 A) &rst ixpk= 2958, nxpk= 25, iat= -1,1675, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1677,1678, &end # # 108 GLU HG+ 108 GLU HA 2.80 (# 2959:25 Unique 2.03, 2.66 A) &rst ixpk= 2959, nxpk= 25, iat= -1,1675, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1680,1681, &end # # 110 ASN HB+ 107 ASN HB- 4.50 (# 2960:25 Unique 3.44, 4.67 A) &rst ixpk= 2960, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1709,1710, igr2=1663,1664, &end # # 110 ASN HN 106 VAL MGY 5.50 (# 2961:25 Unique 4.88, 6.67 A) &rst ixpk= 2961, nxpk= 25, iat=1705, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2=1649,1650,1651,1653,1654,1655, &end # # 71 GLN HE2- 101 GLU HB- 4.50 (# 2962:25 Unique 2.59, 4.34 A) &rst ixpk= 2962, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1134,1135, igr2=1571,1572, &end # # 101 GLU HN 0 AMB 25-1:2963 3.50 (# 2963:25 Single Ambig) &rst ixpk= 2963, nxpk= 25, iat=1567, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr2=1557,1558,1557,1558, &end # # 98 MET HA 98 MET HB- 2.80 (# 2964:25 Unique 2.37, 2.69 A) &rst ixpk= 2964, nxpk= 25, iat=1528, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1530,1531, &end # # 0 AMB 25-2:2965 90 VAL MGX 4.50 (# 2965:25 Single Ambig) &rst ixpk= 2965, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1379,1372, igr2=1409,1410,1411,1413,1414,1415, &end # # 0 AMB 25-2:2966 0 AMB 25-1:2966 5.50 (# 2966:25 Double Ambig) &rst ixpk= 2966, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.34, r4=10.09, igr1=1419,1964, igr2=1204,1205,1206,1208,1209,1210,2186,2187,2188,2190, 2191,2192, &end # # 0 AMB 25-2:2967 0 AMB 25-1:2967 4.50 (# 2967:25 Double Ambig) &rst ixpk= 2967, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1423,1424,1360, igr2=1374,1375,1374,1375, &end # # 68 LEU MDX 68 LEU HB+ 3.50 (# 2968:25 Unique 1.99, 3.22 A) &rst ixpk= 2968, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1094,1095,1096,1098,1099,1100, igr2=1089,1090, &end # # 77 PHE HN 77 PHE HB+ 4.50 (# 2969:25 Unique 2.45, 3.09 A) &rst ixpk= 2969, nxpk= 25, iat=1214, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1218,1219, &end # # 19 ILE MG2 77 PHE HB+ 4.50 (# 2970:25 Unique 3.09, 4.31 A) &rst ixpk= 2970, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 304, 305, 306, igr2=1218,1219, &end # # 77 PHE HN 77 PHE HB- 4.50 (# 2971:25 Unique 2.45, 3.09 A) &rst ixpk= 2971, nxpk= 25, iat=1214, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1218,1219, &end # # 34 GLU HN 34 GLU HG- 3.50 (# 2972:25 Unique 2.05, 3.21 A) &rst ixpk= 2972, nxpk= 25, iat= 528, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 535, 536, &end # # 30 PHE HN 30 PHE HA 4.50 (# 2973:25 Unique 2.75, 2.83 A) &rst ixpk= 2973, nxpk= 25, iat= 468, 470, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 43 VAL MGY 17 VAL MGY 4.50 (# 2974:25 Unique 2.21, 5.78 A) &rst ixpk= 2974, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.18, r4= 8.93, igr1= 688, 689, 690, 692, 693, 694, igr2= 278, 279, 280, 282, 283, 284, &end # # 16 LEU HA 16 LEU HB+ 3.50 (# 2975:25 Unique 2.30, 2.64 A) &rst ixpk= 2975, nxpk= 25, iat= 255, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 257, 258, &end # # 7 ARG HA 7 ARG HB+ 3.50 (# 2976:25 Unique 2.43, 2.73 A) &rst ixpk= 2976, nxpk= 25, iat= 112, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 114, 115, &end # # 11 GLU HN 0 AMB 25-1:2977 4.50 (# 2977:25 Single Ambig) &rst ixpk= 2977, nxpk= 25, iat= 186, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr2= 190, 191, 190, 191, &end # # 64 GLY HN 63 VAL HA 4.50 (# 2978:25 Unique 2.98, 3.23 A) &rst ixpk= 2978, nxpk= 25, iat=1022,1008, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 122 PHE HN 120 VAL MGX 5.50 (# 2979:25 Unique 4.31, 5.05 A) &rst ixpk= 2979, nxpk= 25, iat=1892, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2=1875,1876,1877,1879,1880,1881, &end # # 11 GLU HN 0 AMB 25-1:2980 4.50 (# 2980:25 Single Ambig) &rst ixpk= 2980, nxpk= 25, iat= 186, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr2= 193, 194, 193, 194, &end # # 125 THR HN 125 THR HB 5.50 (# 2981:25 Unique 3.70, 3.78 A) &rst ixpk= 2981, nxpk= 25, iat=1950,1954, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 0 AMB 25-2:2982 125 THR HB 4.50 (# 2982:25 Single Ambig) &rst ixpk= 2982, nxpk= 25, iat= -1,1954, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=1919,1920,2233,2234,2235, &end # # 0 AMB 25-2:2983 37 THR HB 5.50 (# 2983:25 Single Ambig) &rst ixpk= 2983, nxpk= 25, iat= -1, 592, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 568, 569, 532, 533, &end # # 105 ASN HN 104 THR HB 5.50 (# 2984:25 Unique 3.57, 3.64 A) &rst ixpk= 2984, nxpk= 25, iat=1629,1619, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 104 THR HN 104 THR HB 5.50 (# 2985:25 Unique 3.10, 3.17 A) &rst ixpk= 2985, nxpk= 25, iat=1615,1619, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 104 THR HA 104 THR HB 2.80 (# 2986:25 Unique 2.42, 2.47 A) &rst ixpk= 2986, nxpk= 25, iat=1617,1619, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 142 LEU MDY 114 VAL HA 5.50 (# 2988:25 Unique 3.51, 4.89 A) &rst ixpk= 2988, nxpk= 25, iat= -1,1763, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=2219,2220,2221,2223,2224,2225, &end # # 93 GLU HN 92 VAL HA 5.50 (# 2989:25 Unique 3.51, 3.52 A) &rst ixpk= 2989, nxpk= 25, iat=1454,1440, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 0 AMB 25-2:2990 92 VAL HA 5.50 (# 2990:25 Single Ambig) &rst ixpk= 2990, nxpk= 25, iat= -1,1440, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1=1421,1381,1498, &end # # 0 AMB 25-2:2991 92 VAL HA 4.50 (# 2991:25 Single Ambig) &rst ixpk= 2991, nxpk= 25, iat= -1,1440, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1=1428,1429,1430,1432,1433,1434,1875,1876,1877,1879, 1880,1881,1094,1095,1096,1098,1099,1100, &end # # 0 AMB 25-2:2995 37 THR HA 5.50 (# 2995:25 Single Ambig) &rst ixpk= 2995, nxpk= 25, iat= -1, 590, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 571, 572, 571, 572, &end # # 46 PHE HD 43 VAL HA 5.50 (# 2996:25 Unique 4.51, 5.47 A) &rst ixpk= 2996, nxpk= 25, iat= -1, 684, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 741, 749, &end # # 0 AMB 25-2:2997 43 VAL HA 5.50 (# 2997:25 Single Ambig) &rst ixpk= 2997, nxpk= 25, iat= -1, 684, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1= 762, 763, 764, 766, 767, 768, 762, 763, 764, 766, 767, 768, &end # # 0 AMB 25-2:2999 43 VAL HA 5.50 (# 2999:25 Single Ambig) &rst ixpk= 2999, nxpk= 25, iat= -1, 684, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 700, 755, &end # # 94 HIS HN 90 VAL HA 5.50 (# 3000:25 Unique 4.59, 4.65 A) &rst ixpk= 3000, nxpk= 25, iat=1469,1405, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 22 ARG HN 19 ILE HA 5.50 (# 3001:25 Unique 3.24, 3.32 A) &rst ixpk= 3001, nxpk= 25, iat= 352, 300, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 87 VAL MGY 87 VAL HA 2.80 (# 3002:25 Unique 2.41, 3.11 A) &rst ixpk= 3002, nxpk= 25, iat= -1,1358, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1362,1363,1364,1366,1367,1368, &end # # 0 AMB 25-2:3003 87 VAL HA 2.80 (# 3003:25 Single Ambig) &rst ixpk= 3003, nxpk= 25, iat= -1,1358, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1409,1410,1411,1413,1414,1415,1362,1363,1364,1366, 1367,1368, &end # # 48 PRO HD- 48 PRO HA 5.50 (# 3004:25 Unique 3.60, 3.85 A) &rst ixpk= 3004, nxpk= 25, iat= -1, 782, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 773, 774, &end # # 139 LEU HN 128 SER HB- 5.50 (# 3005:25 Unique 1.95, 2.47 A) &rst ixpk= 3005, nxpk= 25, iat=2158, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1999,2000, &end # # 139 LEU HN 128 SER HB+ 5.50 (# 3006:25 Unique 1.95, 2.47 A) &rst ixpk= 3006, nxpk= 25, iat=2158, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1999,2000, &end # # 139 LEU HB- 128 SER HB+ 5.50 (# 3007:25 Unique 3.70, 4.68 A) &rst ixpk= 3007, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=2162,2163, igr2=1999,2000, &end # # 0 AMB 25-2:3008 0 AMB 25-1:3008 5.50 (# 3008:25 Double Ambig) &rst ixpk= 3008, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3=10.49, r4=11.24, igr1=2186,2187,2188,2190,2191,2192,2186,2187,2188,2190, 2191,2192, igr2=1999,2000,1999,2000, &end # # 0 AMB 25-2:3009 0 AMB 25-1:3009 5.50 (# 3009:25 Double Ambig) &rst ixpk= 3009, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3=12.00, r4=12.75, igr1=2027,2028,2029,2031,2032,2033,2167,2168,2169,2171, 2172,2173,2167,2168,2169,2171,2172,2173, igr2=1999,2000,1999,2000,1999,2000, &end # # 0 AMB 25-2:3010 128 SER HB- 4.50 (# 3010:25 Single Ambig) &rst ixpk= 3010, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1=2186,2187,2188,2190,2191,2192,2186,2187,2188,2190, 2191,2192, igr2=1999,2000, &end # # 0 AMB 25-2:3011 80 PRO HA 3.50 (# 3011:25 Single Ambig) &rst ixpk= 3011, nxpk= 25, iat= -1,1275, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1269,1270,1269,1270, &end # # 35 TYR HN 32 SER HB+ 4.50 (# 3012:25 Unique 2.36, 3.42 A) &rst ixpk= 3012, nxpk= 25, iat= 543, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 511, 512, &end # # 33 ALA MB 32 SER HB+ 4.50 (# 3013:25 Unique 3.90, 5.73 A) &rst ixpk= 3013, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 522, 523, 524, igr2= 511, 512, &end # # 34 GLU HB+ 32 SER HB+ 4.50 (# 3014:25 Unique 2.80, 4.63 A) &rst ixpk= 3014, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 532, 533, igr2= 511, 512, &end # # 99 ALA HN 100 PRO HA 5.50 (# 3017:25 Unique 4.43, 4.46 A) &rst ixpk= 3017, nxpk= 25, iat=1543,1563, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 130 VAL MGY 136 PRO HA 3.50 (# 3020:25 Unique 2.91, 5.13 A) &rst ixpk= 3020, nxpk= 25, iat= -1,2119, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2027,2028,2029,2031,2032,2033, &end # # 136 PRO HD- 136 PRO HA 4.50 (# 3023:25 Unique 3.60, 3.85 A) &rst ixpk= 3023, nxpk= 25, iat= -1,2119, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2110,2111, &end # # 130 VAL HA 136 PRO HA 4.50 (# 3024:25 Unique 3.22, 3.32 A) &rst ixpk= 3024, nxpk= 25, iat=2023,2119, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 24 VAL HN 21 CYS HA 5.50 (# 3028:25 Unique 3.39, 3.60 A) &rst ixpk= 3028, nxpk= 25, iat= 387, 343, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 65 PHE HE 20 TRP HA 5.50 (# 3029:25 Unique 3.29, 5.11 A) &rst ixpk= 3029, nxpk= 25, iat= -1, 319, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1039,1043, &end # # 23 SER HB- 20 TRP HA 3.50 (# 3030:25 Unique 2.30, 3.44 A) &rst ixpk= 3030, nxpk= 25, iat= -1, 319, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 380, 381, &end # # 23 SER HB+ 20 TRP HA 3.50 (# 3031:25 Unique 2.30, 3.44 A) &rst ixpk= 3031, nxpk= 25, iat= -1, 319, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 380, 381, &end # # 20 TRP HB- 20 TRP HA 2.80 (# 3032:25 Unique 2.34, 2.68 A) &rst ixpk= 3032, nxpk= 25, iat= -1, 319, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 321, 322, &end # # 0 AMB 25-2:3033 69 SER HB- 5.50 (# 3033:25 Single Ambig) &rst ixpk= 3033, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1087,1141, igr2=1108,1109, &end # # 24 VAL MGX 21 CYS HA 4.50 (# 3034:25 Unique 2.20, 4.81 A) &rst ixpk= 3034, nxpk= 25, iat= -1, 343, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 393, 394, 395, 397, 398, 399, &end # # 143 ALA HN 124 VAL HA 4.50 (# 3035:25 Unique 3.85, 3.98 A) &rst ixpk= 3035, nxpk= 25, iat=2229,1936, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 123 LYS HA 124 VAL HA 5.50 (# 3036:25 Unique 4.36, 4.37 A) &rst ixpk= 3036, nxpk= 25, iat=1914,1936, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 68 LEU MDX 69 SER HB+ 4.50 (# 3037:25 Unique 5.54, 7.23 A) &rst ixpk= 3037, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1094,1095,1096,1098,1099,1100, igr2=1108,1109, &end # # 0 AMB 25-2:3038 0 AMB 25-1:3038 4.50 (# 3038:25 Double Ambig) &rst ixpk= 3038, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.14, r4= 9.89, igr1= 47, 48,1075,1076,1077,1079,1080,1081,1075,1076, 1077,1079,1080,1081, igr2= 23,1108,1109,1108,1109, &end # # 94 HIS HA 0 AMB 25-1:3039 2.80 (# 3039:25 Single Ambig) &rst ixpk= 3039, nxpk= 25, iat=1471, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr2=1519,1520,1519,1520, &end # # 144 TYR HA 145 VAL HA 5.50 (# 3042:25 Unique 4.39, 4.40 A) &rst ixpk= 3042, nxpk= 25, iat=2241,2262, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 52 LEU HG 51 PRO HA 4.50 (# 3046:25 Unique 4.27, 4.30 A) &rst ixpk= 3046, nxpk= 25, iat= 832, 821, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 126 GLY HA+ 125 THR HA 4.50 (# 3047:25 Unique 4.42, 4.81 A) &rst ixpk= 3047, nxpk= 25, iat= -1,1952, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1966,1967, &end # # 0 AMB 25-2:3049 125 THR HA 5.50 (# 3049:25 Single Ambig) &rst ixpk= 3049, nxpk= 25, iat= -1,1952, r1= 0.00, r2= 1.80, r3= 7.19, r4= 7.94, igr1=1919,1920,2233,2234,2235, &end # # 122 PHE HB+ 117 TYR HA 4.50 (# 3050:25 Unique 3.75, 4.52 A) &rst ixpk= 3050, nxpk= 25, iat= -1,1806, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1896,1897, &end # # 0 AMB 25-2:3052 116 PHE HA 5.50 (# 3052:25 Single Ambig) &rst ixpk= 3052, nxpk= 25, iat= -1,1786, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1875,1876,1877,1879,1880,1881,1875,1876,1877,1879, 1880,1881, &end # # 99 ALA HN 97 SER HA 5.50 (# 3053:25 Unique 4.03, 4.07 A) &rst ixpk= 3053, nxpk= 25, iat=1543,1517, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 0 AMB 25-2:3054 97 SER HA 4.50 (# 3054:25 Single Ambig) &rst ixpk= 3054, nxpk= 25, iat= -1,1517, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1528,1563, &end # # 0 AMB 25-2:3055 97 SER HA 5.50 (# 3055:25 Single Ambig) &rst ixpk= 3055, nxpk= 25, iat= -1,1517, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1505,1506,1507,1509,1510,1511,1505,1506,1507,1509, 1510,1511, &end # # 122 PHE HD 144 TYR HA 5.50 (# 3056:25 Unique 3.36, 4.35 A) &rst ixpk= 3056, nxpk= 25, iat= -1,2241, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1900,1908, &end # # 144 TYR HD 144 TYR HA 5.50 (# 3057:25 Unique 2.40, 3.42 A) &rst ixpk= 3057, nxpk= 25, iat= -1,2241, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=2247,2256, &end # # 122 PHE HB- 144 TYR HA 4.50 (# 3058:25 Unique 4.54, 4.83 A) &rst ixpk= 3058, nxpk= 25, iat= -1,2241, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1896,1897, &end # # 0 AMB 25-2:3059 144 TYR HA 4.50 (# 3059:25 Single Ambig) &rst ixpk= 3059, nxpk= 25, iat= -1,2241, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2233,2234,2235,1607,1608,1609, &end # # 0 AMB 25-2:3061 45 SER HA 5.50 (# 3061:25 Single Ambig) &rst ixpk= 3061, nxpk= 25, iat= -1, 724, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 705, 706, 705, 706, &end # # 93 GLU HN 89 ARG HA 5.50 (# 3062:25 Unique 4.11, 4.22 A) &rst ixpk= 3062, nxpk= 25, iat=1454,1381, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 0 AMB 25-2:3065 118 LYS HA 5.50 (# 3065:25 Single Ambig) &rst ixpk= 3065, nxpk= 25, iat= -1,1827, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1=1885,1900,1908, &end # # 36 ARG HN 34 GLU HA 4.50 (# 3066:25 Unique 3.75, 4.01 A) &rst ixpk= 3066, nxpk= 25, iat= 564, 530, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 35 TYR HA 0 AMB 25-1:3067 5.50 (# 3067:25 Single Ambig) &rst ixpk= 3067, nxpk= 25, iat= 545, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 530, 604, &end # # 113 ALA HN 111 GLU HA 5.50 (# 3068:25 Unique 4.48, 4.88 A) &rst ixpk= 3068, nxpk= 25, iat=1751,1721, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 0 AMB 25-2:3069 44 ARG HA 4.50 (# 3069:25 Single Ambig) &rst ixpk= 3069, nxpk= 25, iat= -1, 700, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 708, 709, 708, 709, &end # # 122 PHE HE 103 THR HA 5.50 (# 3070:25 Unique 2.55, 4.98 A) &rst ixpk= 3070, nxpk= 25, iat= -1,1603, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1902,1906, &end # # 102 LEU HG 103 THR HA 5.50 (# 3071:25 Unique 3.67, 3.78 A) &rst ixpk= 3071, nxpk= 25, iat=1589,1603, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 104 THR MG2 103 THR HA 5.50 (# 3072:25 Unique 3.63, 4.85 A) &rst ixpk= 3072, nxpk= 25, iat= -1,1603, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1=1621,1622,1623, &end # # 0 AMB 25-2:3073 54 VAL HA 3.50 (# 3073:25 Single Ambig) &rst ixpk= 3073, nxpk= 25, iat= -1, 870, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1033,1034, 848, 849, &end # # 0 AMB 25-2:3074 54 VAL HA 3.50 (# 3074:25 Single Ambig) &rst ixpk= 3074, nxpk= 25, iat= -1, 870, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 262, 263, 264, 266, 267, 268, 262, 263, 264, 266, 267, 268, &end # # 0 AMB 25-2:3075 0 AMB 25-1:3075 3.50 (# 3075:25 Double Ambig) &rst ixpk= 3075, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 387, 253, igr2= 354, 225, &end # # 0 AMB 25-2:3077 15 GLU HA 4.50 (# 3077:25 Single Ambig) &rst ixpk= 3077, nxpk= 25, iat= -1, 240, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 996, 997, 260, &end # # 44 ARG HN 40 GLU HA 5.50 (# 3078:25 Unique 3.94, 4.05 A) &rst ixpk= 3078, nxpk= 25, iat= 698, 638, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 47 LEU HN 46 PHE HA 5.50 (# 3079:25 Unique 3.55, 3.56 A) &rst ixpk= 3079, nxpk= 25, iat= 753, 735, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 49 GLU HN 46 PHE HA 3.50 (# 3081:25 Unique 3.52, 3.55 A) &rst ixpk= 3081, nxpk= 25, iat= 786, 735, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 25-2:3082 119 LYS HA 2.80 (# 3082:25 Single Ambig) &rst ixpk= 3082, nxpk= 25, iat= -1,1849, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1851,1852,1851,1852, &end # # 39 LEU HN 36 ARG HA 5.50 (# 3083:25 Unique 3.89, 4.21 A) &rst ixpk= 3083, nxpk= 25, iat= 617, 566, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 39 LEU HB- 36 ARG HA 5.50 (# 3085:25 Unique 2.77, 4.05 A) &rst ixpk= 3085, nxpk= 25, iat= -1, 566, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 621, 622, &end # # 0 AMB 25-2:3086 36 ARG HA 2.80 (# 3086:25 Single Ambig) &rst ixpk= 3086, nxpk= 25, iat= -1, 566, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 571, 572, 571, 572, &end # # 58 GLU HG+ 58 GLU HA 2.80 (# 3087:25 Unique 2.24, 2.76 A) &rst ixpk= 3087, nxpk= 25, iat= -1, 926, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 931, 932, &end # # 115 GLY HN 112 GLN HA 3.50 (# 3088:25 Unique 3.55, 3.56 A) &rst ixpk= 3088, nxpk= 25, iat=1777,1736, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 107 ASN HA 108 GLU HA 5.50 (# 3089:25 Unique 4.32, 4.34 A) &rst ixpk= 3089, nxpk= 25, iat=1661,1675, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 112 GLN HG- 112 GLN HA 2.80 (# 3090:25 Unique 2.14, 2.80 A) &rst ixpk= 3090, nxpk= 25, iat= -1,1736, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1741,1742, &end # # 119 LYS HG+ 119 LYS HA 2.80 (# 3091:25 Unique 2.04, 2.96 A) &rst ixpk= 3091, nxpk= 25, iat= -1,1849, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1854,1855, &end # # 119 LYS HD- 119 LYS HA 3.50 (# 3092:25 Unique 1.99, 3.26 A) &rst ixpk= 3092, nxpk= 25, iat= -1,1849, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1857,1858, &end # # 0 AMB 25-2:3093 5 ILE HA 3.50 (# 3093:25 Single Ambig) &rst ixpk= 3093, nxpk= 25, iat= -1, 69, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 71, 93, 94, &end # # 91 LEU HG 91 LEU HA 2.80 (# 3094:25 Unique 2.71, 2.78 A) &rst ixpk= 3094, nxpk= 25, iat=1426,1421, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 91 LEU HB- 91 LEU HA 3.50 (# 3095:25 Unique 2.65, 2.81 A) &rst ixpk= 3095, nxpk= 25, iat= -1,1421, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1423,1424, &end # # 91 LEU HB+ 91 LEU HA 2.80 (# 3096:25 Unique 2.65, 2.81 A) &rst ixpk= 3096, nxpk= 25, iat= -1,1421, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1423,1424, &end # # 91 LEU MDY 91 LEU HA 4.50 (# 3097:25 Unique 2.00, 3.73 A) &rst ixpk= 3097, nxpk= 25, iat= -1,1421, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1428,1429,1430,1432,1433,1434, &end # # 129 GLU HG+ 129 GLU HA 2.80 (# 3100:25 Unique 2.41, 3.01 A) &rst ixpk= 3100, nxpk= 25, iat= -1,2008, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=2013,2014, &end # # 0 AMB 25-2:3101 8 SER HA 4.50 (# 3101:25 Single Ambig) &rst ixpk= 3101, nxpk= 25, iat= -1, 136, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 152, 153, 152, 153, &end # # 54 VAL MGX 8 SER HA 2.80 (# 3102:25 Unique 2.31, 3.72 A) &rst ixpk= 3102, nxpk= 25, iat= -1, 136, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 874, 875, 876, 878, 879, 880, &end # # 0 AMB 25-2:3103 8 SER HA 3.50 (# 3103:25 Single Ambig) &rst ixpk= 3103, nxpk= 25, iat= -1, 136, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 262, 263, 264, 266, 267, 268, 262, 263, 264, 266, 267, 268, &end # # 0 AMB 25-2:3104 56 VAL HA 5.50 (# 3104:25 Single Ambig) &rst ixpk= 3104, nxpk= 25, iat= -1, 896, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1= 975, 987, 988, &end # # 60 ASP HA 56 VAL HA 4.50 (# 3106:25 Unique 4.55, 4.58 A) &rst ixpk= 3106, nxpk= 25, iat= 965, 896, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 25-2:3107 56 VAL HA 4.50 (# 3107:25 Single Ambig) &rst ixpk= 3107, nxpk= 25, iat= -1, 896, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 999,1000, 979, 980, 979, 980, &end # # 0 AMB 25-2:3108 32 SER HA 4.50 (# 3108:25 Single Ambig) &rst ixpk= 3108, nxpk= 25, iat= -1, 509, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 543, 577, &end # # 0 AMB 25-2:3110 32 SER HA 4.50 (# 3110:25 Single Ambig) &rst ixpk= 3110, nxpk= 25, iat= -1, 509, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 520, 490, &end # # 129 GLU HB+ 129 GLU HA 2.80 (# 3111:25 Unique 2.40, 2.74 A) &rst ixpk= 3111, nxpk= 25, iat= -1,2008, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=2010,2011, &end # # 45 SER HN 41 ASP HA 4.50 (# 3112:25 Unique 4.66, 4.72 A) &rst ixpk= 3112, nxpk= 25, iat= 722, 653, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 40 GLU HN 39 LEU HA 5.50 (# 3115:25 Unique 3.55, 3.56 A) &rst ixpk= 3115, nxpk= 25, iat= 636, 619, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 35 TYR HD 35 TYR HA 3.50 (# 3116:25 Unique 2.00, 3.24 A) &rst ixpk= 3116, nxpk= 25, iat= -1, 545, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 551, 560, &end # # 38 GLU HN 35 TYR HA 4.50 (# 3117:25 Unique 3.38, 3.68 A) &rst ixpk= 3117, nxpk= 25, iat= 602, 545, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 24 VAL MGX 25 ASP HA 4.50 (# 3121:25 Unique 3.28, 5.32 A) &rst ixpk= 3121, nxpk= 25, iat= -1, 405, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 393, 394, 395, 397, 398, 399, &end # # 98 MET HN 96 LEU HA 4.50 (# 3122:25 Unique 4.28, 4.40 A) &rst ixpk= 3122, nxpk= 25, iat=1526,1498, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 100 PRO HA 96 LEU HA 3.50 (# 3123:25 Unique 3.55, 3.57 A) &rst ixpk= 3123, nxpk= 25, iat=1563,1498, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 82 VAL MGX 81 ASP HA 4.50 (# 3125:25 Unique 4.85, 6.03 A) &rst ixpk= 3125, nxpk= 25, iat= -1,1281, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1297,1298,1299,1301,1302,1303, &end # # 98 MET HG- 98 MET HA 2.80 (# 3126:25 Unique 2.73, 2.98 A) &rst ixpk= 3126, nxpk= 25, iat= -1,1528, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1533,1534, &end # # 21 CYS HA 18 ALA HA 5.50 (# 3127:25 Unique 5.47, 5.52 A) &rst ixpk= 3127, nxpk= 25, iat= 343, 290, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 98 MET HG- 95 ALA HA 3.50 (# 3128:25 Unique 3.54, 4.39 A) &rst ixpk= 3128, nxpk= 25, iat= -1,1488, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1533,1534, &end # # 71 GLN HB+ 71 GLN HA 2.80 (# 3129:25 Unique 2.37, 2.73 A) &rst ixpk= 3129, nxpk= 25, iat= -1,1124, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1126,1127, &end # # 0 AMB 25-2:3130 0 AMB 25-1:3130 3.50 (# 3130:25 Double Ambig) &rst ixpk= 3130, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1= 874, 875, 876, 878, 879, 880,1591,1592,1593,1595, 1596,1597, igr2= 112,1124, &end # # 0 AMB 25-2:3131 33 ALA HA 4.50 (# 3131:25 Single Ambig) &rst ixpk= 3131, nxpk= 25, iat= -1, 520, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 577, 543, 588, &end # # 31 LEU MDY 31 LEU HA 4.50 (# 3133:25 Unique 2.16, 3.98 A) &rst ixpk= 3133, nxpk= 25, iat= -1, 490, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 497, 498, 499, 501, 502, 503, &end # # 2 VAL MGX 1 MET HA 5.50 (# 3134:25 Unique 3.63, 5.69 A) &rst ixpk= 3134, nxpk= 25, iat= -1, 6, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 27, 28, 29, 31, 32, 33, &end # # 0 AMB 25-2:3135 30 PHE HA 4.50 (# 3135:25 Single Ambig) &rst ixpk= 3135, nxpk= 25, iat= -1, 470, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1700,1701,2133,2138, &end # # 72 HIS HB- 71 GLN HA 5.50 (# 3137:25 Unique 4.96, 5.27 A) &rst ixpk= 3137, nxpk= 25, iat= -1,1124, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1143,1144, &end # # 0 AMB 25-2:3140 31 LEU HA 4.50 (# 3140:25 Single Ambig) &rst ixpk= 3140, nxpk= 25, iat= -1, 490, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1700,1701,2133,2138, &end # # 0 AMB 25-2:3141 31 LEU HA 4.50 (# 3141:25 Single Ambig) &rst ixpk= 3141, nxpk= 25, iat= -1, 490, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 476, 484, 551, 560, &end # # 31 LEU HG 31 LEU HA 4.50 (# 3142:25 Unique 2.21, 2.39 A) &rst ixpk= 3142, nxpk= 25, iat= 495, 490, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 127 ARG HB- 127 ARG HA 2.80 (# 3145:25 Unique 2.27, 2.51 A) &rst ixpk= 3145, nxpk= 25, iat= -1,1973, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1975,1976, &end # # 102 LEU MDX 72 HIS HA 3.50 (# 3146:25 Unique 3.17, 5.55 A) &rst ixpk= 3146, nxpk= 25, iat= -1,1141, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1591,1592,1593,1595,1596,1597, &end # # 53 TRP HE3 6 ARG HA 2.80 (# 3148:25 Unique 2.81, 2.82 A) &rst ixpk= 3148, nxpk= 25, iat= 863, 88, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 137 TYR HD 137 TYR HA 3.50 (# 3149:25 Unique 2.08, 3.28 A) &rst ixpk= 3149, nxpk= 25, iat= -1,2125, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2131,2140, &end # # 5 ILE MG2 6 ARG HA 4.50 (# 3150:25 Unique 3.63, 4.66 A) &rst ixpk= 3150, nxpk= 25, iat= -1, 88, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 73, 74, 75, &end # # 0 AMB 25-2:3152 6 ARG HA 4.50 (# 3152:25 Single Ambig) &rst ixpk= 3152, nxpk= 25, iat= -1, 88, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1= 117, 118, 93, 94, 71, &end # # 6 ARG HG- 6 ARG HA 5.50 (# 3153:25 Unique 3.56, 3.77 A) &rst ixpk= 3153, nxpk= 25, iat= -1, 88, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 93, 94, &end # # 73 MET HA 68 LEU HA 3.50 (# 3154:25 Unique 2.24, 2.58 A) &rst ixpk= 3154, nxpk= 25, iat=1158,1087, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 117 TYR HE 113 ALA HA 5.50 (# 3155:25 Unique 3.16, 5.02 A) &rst ixpk= 3155, nxpk= 25, iat= -1,1753, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1814,1819, &end # # 0 AMB 25-2:3156 66 MET HA 5.50 (# 3156:25 Single Ambig) &rst ixpk= 3156, nxpk= 25, iat= -1,1051, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1037,1045,1039,1043, &end # # 76 LEU HA 66 MET HA 2.80 (# 3157:25 Unique 2.71, 2.80 A) &rst ixpk= 3157, nxpk= 25, iat=1197,1051, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 68 LEU HB+ 68 LEU HA 2.80 (# 3158:25 Unique 2.35, 2.70 A) &rst ixpk= 3158, nxpk= 25, iat= -1,1087, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1089,1090, &end # # 68 LEU MDY 68 LEU HA 2.80 (# 3159:25 Unique 2.43, 4.11 A) &rst ixpk= 3159, nxpk= 25, iat= -1,1087, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1094,1095,1096,1098,1099,1100, &end # # 133 LEU HB- 133 LEU HA 2.80 (# 3160:25 Unique 2.37, 2.70 A) &rst ixpk= 3160, nxpk= 25, iat= -1,2063, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=2065,2066, &end # # 0 AMB 25-2:3161 101 GLU HA 3.50 (# 3161:25 Single Ambig) &rst ixpk= 3161, nxpk= 25, iat= -1,1569, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1560,1561,1557,1558,1586,1587, &end # # 133 LEU HG 133 LEU HA 3.50 (# 3162:25 Unique 2.80, 2.94 A) &rst ixpk= 3162, nxpk= 25, iat=2068,2063, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 101 GLU HB- 101 GLU HA 2.80 (# 3163:25 Unique 2.32, 2.68 A) &rst ixpk= 3163, nxpk= 25, iat= -1,1569, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1571,1572, &end # # 52 LEU MDX 67 LEU HA 3.50 (# 3164:25 Unique 3.39, 4.99 A) &rst ixpk= 3164, nxpk= 25, iat= -1,1068, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 834, 835, 836, 838, 839, 840, &end # # 67 LEU HB- 67 LEU HA 2.80 (# 3165:25 Unique 2.39, 2.75 A) &rst ixpk= 3165, nxpk= 25, iat= -1,1068, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1070,1071, &end # # 67 LEU HB+ 67 LEU HA 2.80 (# 3166:25 Unique 2.39, 2.75 A) &rst ixpk= 3166, nxpk= 25, iat= -1,1068, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1070,1071, &end # # 27 THR HN 26 ALA HA 4.50 (# 3167:25 Unique 3.53, 3.56 A) &rst ixpk= 3167, nxpk= 25, iat= 425, 417, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 25-2:3170 135 LYS HA 4.50 (# 3170:25 Single Ambig) &rst ixpk= 3170, nxpk= 25, iat= -1,2089, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2094,2095,2094,2095, &end # # 143 ALA MB 142 LEU HA 4.50 (# 3171:25 Unique 4.19, 4.88 A) &rst ixpk= 3171, nxpk= 25, iat= -1,2212, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2233,2234,2235, &end # # 0 AMB 25-2:3174 140 LEU HA 3.50 (# 3174:25 Single Ambig) &rst ixpk= 3174, nxpk= 25, iat= -1,2179, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2177,1995, &end # # 139 LEU HN 139 LEU HA 3.50 (# 3175:25 Unique 2.93, 2.94 A) &rst ixpk= 3175, nxpk= 25, iat=2158,2160, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 127 ARG HA 140 LEU HA 4.50 (# 3178:25 Unique 2.11, 2.21 A) &rst ixpk= 3178, nxpk= 25, iat=1973,2179, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 140 LEU HB+ 140 LEU HA 3.50 (# 3180:25 Unique 2.32, 2.66 A) &rst ixpk= 3180, nxpk= 25, iat= -1,2179, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2181,2182, &end # # 0 AMB 25-2:3181 140 LEU HA 3.50 (# 3181:25 Single Ambig) &rst ixpk= 3181, nxpk= 25, iat= -1,2179, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2181,2182,1978,1979, &end # # 142 LEU HA 141 ASN HA 5.50 (# 3182:25 Unique 4.39, 4.41 A) &rst ixpk= 3182, nxpk= 25, iat=2212,2198, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 105 ASN HB- 141 ASN HA 5.50 (# 3183:25 Unique 3.35, 4.28 A) &rst ixpk= 3183, nxpk= 25, iat= -1,2198, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1633,1634, &end # # 62 PRO HD+ 61 GLN HA 2.80 (# 3184:25 Unique 2.08, 2.19 A) &rst ixpk= 3184, nxpk= 25, iat= -1, 977, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 993, 994, &end # # 131 ASP HB- 131 ASP HA 3.50 (# 3185:25 Unique 2.34, 2.75 A) &rst ixpk= 3185, nxpk= 25, iat= -1,2039, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2041,2042, &end # # 62 PRO HD- 61 GLN HA 3.50 (# 3186:25 Unique 2.08, 2.19 A) &rst ixpk= 3186, nxpk= 25, iat= -1, 977, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 993, 994, &end # # 0 AMB 25-2:3187 61 GLN HA 4.50 (# 3187:25 Single Ambig) &rst ixpk= 3187, nxpk= 25, iat= -1, 977, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 982, 983, 982, 983, &end # # 104 THR MG2 105 ASN HA 5.50 (# 3188:25 Unique 3.61, 4.78 A) &rst ixpk= 3188, nxpk= 25, iat= -1,1631, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1=1621,1622,1623, &end # # 122 PHE HE 143 ALA HA 5.50 (# 3189:25 Unique 3.32, 5.43 A) &rst ixpk= 3189, nxpk= 25, iat= -1,2231, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1902,1906, &end # # 122 PHE HD 143 ALA HA 5.50 (# 3191:25 Unique 2.85, 5.00 A) &rst ixpk= 3191, nxpk= 25, iat= -1,2231, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1900,1908, &end # # 125 THR MG2 143 ALA HA 5.50 (# 3192:25 Unique 4.91, 5.97 A) &rst ixpk= 3192, nxpk= 25, iat= -1,2231, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1=1956,1957,1958, &end # # 56 VAL HA 62 PRO HD- 5.50 (# 3193:25 Unique 5.04, 5.36 A) &rst ixpk= 3193, nxpk= 25, iat= 896, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 993, 994, &end # # 0 AMB 25-2:3194 62 PRO HD- 4.50 (# 3194:25 Single Ambig) &rst ixpk= 3194, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 982, 983, 982, 983, igr2= 993, 994, &end # # 56 VAL MGY 62 PRO HD+ 4.50 (# 3195:25 Unique 3.29, 5.88 A) &rst ixpk= 3195, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 900, 901, 902, 904, 905, 906, igr2= 993, 994, &end # # 0 AMB 25-2:3196 48 PRO HD- 4.50 (# 3196:25 Single Ambig) &rst ixpk= 3196, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 700, 755, igr2= 773, 774, &end # # 48 PRO HA 48 PRO HD+ 5.50 (# 3197:25 Unique 3.60, 3.85 A) &rst ixpk= 3197, nxpk= 25, iat= 782, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 773, 774, &end # # 4 SER HN 57 ASN HA 5.50 (# 3199:25 Unique 3.42, 3.65 A) &rst ixpk= 3199, nxpk= 25, iat= 56, 912, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 57 ASN HD2+ 57 ASN HA 4.50 (# 3200:25 Unique 3.54, 4.50 A) &rst ixpk= 3200, nxpk= 25, iat= -1, 912, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 919, 920, &end # # 0 AMB 25-2:3201 57 ASN HA 4.50 (# 3201:25 Single Ambig) &rst ixpk= 3201, nxpk= 25, iat= -1, 912, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1= 27, 28, 29, 31, 32, 33,1012,1013,1014,1016, 1017,1018,1297,1298,1299,1301,1302,1303, &end # # 0 AMB 25-2:3204 138 PRO HD- 5.50 (# 3204:25 Single Ambig) &rst ixpk= 3204, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.78, r4= 8.53, igr1=2127,2128,2127,2128, igr2=2145,2146, &end # # 0 AMB 25-2:3205 0 AMB 25-1:3205 2.80 (# 3205:25 Double Ambig) &rst ixpk= 3205, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1=2148,2149,1269,1270,1269,1270, igr2=2145,2146,1266,1267, &end # # 138 PRO HG- 138 PRO HD- 2.80 (# 3206:25 Unique 2.30, 2.58 A) &rst ixpk= 3206, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=2148,2149, igr2=2145,2146, &end # # 0 AMB 25-2:3207 0 AMB 25-1:3207 3.50 (# 3207:25 Double Ambig) &rst ixpk= 3207, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1= 356, 357,2151,2152, igr2=1266,1267,2145,2146, &end # # 138 PRO HB- 138 PRO HD- 3.50 (# 3208:25 Unique 2.98, 3.70 A) &rst ixpk= 3208, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2151,2152, igr2=2145,2146, &end # # 52 LEU HN 50 ALA HA 5.50 (# 3211:25 Unique 4.62, 4.67 A) &rst ixpk= 3211, nxpk= 25, iat= 825, 803, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 0 AMB 25-2:3215 50 ALA HA 5.50 (# 3215:25 Single Ambig) &rst ixpk= 3215, nxpk= 25, iat= -1, 803, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 821, 735, &end # # 110 ASN HB- 110 ASN HA 2.80 (# 3216:25 Unique 2.35, 2.73 A) &rst ixpk= 3216, nxpk= 25, iat= -1,1707, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1709,1710, &end # # 50 ALA HN 51 PRO HD- 5.50 (# 3217:25 Unique 4.64, 4.74 A) &rst ixpk= 3217, nxpk= 25, iat= 801, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 812, 813, &end # # 51 PRO HB- 51 PRO HD+ 3.50 (# 3219:25 Unique 2.98, 3.70 A) &rst ixpk= 3219, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 818, 819, igr2= 812, 813, &end # # 51 PRO HB- 51 PRO HD- 3.50 (# 3220:25 Unique 2.98, 3.70 A) &rst ixpk= 3220, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 818, 819, igr2= 812, 813, &end # # 136 PRO HB+ 136 PRO HD- 5.50 (# 3221:25 Unique 2.98, 3.70 A) &rst ixpk= 3221, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=2116,2117, igr2=2110,2111, &end # # 135 LYS HB+ 136 PRO HD- 4.50 (# 3222:25 Unique 2.04, 3.38 A) &rst ixpk= 3222, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2091,2092, igr2=2110,2111, &end # # 135 LYS HD- 136 PRO HD- 5.50 (# 3223:25 Unique 3.89, 6.05 A) &rst ixpk= 3223, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=2097,2098, igr2=2110,2111, &end # # 135 LYS HB- 136 PRO HD+ 3.50 (# 3224:25 Unique 2.04, 3.38 A) &rst ixpk= 3224, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2091,2092, igr2=2110,2111, &end # # 136 PRO HG+ 136 PRO HD- 4.50 (# 3225:25 Unique 2.30, 2.58 A) &rst ixpk= 3225, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2113,2114, igr2=2110,2111, &end # # 136 PRO HG+ 136 PRO HD+ 4.50 (# 3226:25 Unique 2.30, 2.58 A) &rst ixpk= 3226, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2113,2114, igr2=2110,2111, &end # # 5 ILE MG2 55 ALA HA 5.50 (# 3227:25 Unique 2.98, 4.34 A) &rst ixpk= 3227, nxpk= 25, iat= -1, 886, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1= 73, 74, 75, &end # # 5 ILE HG1- 55 ALA HA 4.50 (# 3228:25 Unique 4.25, 4.52 A) &rst ixpk= 3228, nxpk= 25, iat= -1, 886, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 77, 78, &end # # 0 AMB 25-2:3230 100 PRO HD- 3.50 (# 3230:25 Single Ambig) &rst ixpk= 3230, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1129,1130,1574,1575,1571,1572, igr2=1554,1555, &end # # 12 GLU HN 13 GLY HA- 5.50 (# 3231:25 Unique 4.77, 4.86 A) &rst ixpk= 3231, nxpk= 25, iat= 201, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 218, 219, &end # # 16 LEU HN 13 GLY HA- 4.50 (# 3232:25 Unique 3.27, 3.90 A) &rst ixpk= 3232, nxpk= 25, iat= 253, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 218, 219, &end # # 15 GLU HN 13 GLY HA- 4.50 (# 3233:25 Unique 4.29, 4.65 A) &rst ixpk= 3233, nxpk= 25, iat= 238, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 218, 219, &end # # 72 HIS HN 70 GLY HA- 4.50 (# 3235:25 Unique 3.89, 4.71 A) &rst ixpk= 3235, nxpk= 25, iat=1139, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1117,1118, &end # # 72 HIS HN 70 GLY HA+ 4.50 (# 3236:25 Unique 3.89, 4.71 A) &rst ixpk= 3236, nxpk= 25, iat=1139, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1117,1118, &end # # 71 GLN HA 70 GLY HA- 5.50 (# 3237:25 Unique 4.44, 4.64 A) &rst ixpk= 3237, nxpk= 25, iat=1124, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1117,1118, &end # # 71 GLN HA 70 GLY HA+ 5.50 (# 3238:25 Unique 4.44, 4.64 A) &rst ixpk= 3238, nxpk= 25, iat=1124, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1117,1118, &end # # 71 GLN HB- 70 GLY HA+ 5.50 (# 3239:25 Unique 4.42, 5.33 A) &rst ixpk= 3239, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1126,1127, igr2=1117,1118, &end # # 0 AMB 25-2:3240 0 AMB 25-1:3240 5.50 (# 3240:25 Double Ambig) &rst ixpk= 3240, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.78, r4= 8.53, igr1=1825,1761, igr2=1779,1780,1779,1780, &end # # 0 AMB 25-2:3241 115 GLY HA- 5.50 (# 3241:25 Single Ambig) &rst ixpk= 3241, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1825,1761, igr2=1779,1780, &end # # 116 PHE HA 115 GLY HA+ 4.50 (# 3243:25 Unique 4.35, 4.56 A) &rst ixpk= 3243, nxpk= 25, iat=1786, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1779,1780, &end # # 116 PHE HA 115 GLY HA- 4.50 (# 3244:25 Unique 4.35, 4.56 A) &rst ixpk= 3244, nxpk= 25, iat=1786, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1779,1780, &end # # 114 VAL HB 115 GLY HA+ 4.50 (# 3245:25 Unique 4.30, 4.40 A) &rst ixpk= 3245, nxpk= 25, iat=1765, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1779,1780, &end # # 74 ASP HB+ 67 LEU HB+ 5.50 (# 3246:25 Unique 1.96, 3.70 A) &rst ixpk= 3246, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1177,1178, igr2=1070,1071, &end # # 0 AMB 25-2:3249 64 GLY HA- 2.80 (# 3249:25 Single Ambig) &rst ixpk= 3249, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 304, 305, 306,1240,1241,1242, igr2=1024,1025, &end # # 0 AMB 25-2:3251 139 LEU HB- 5.50 (# 3251:25 Single Ambig) &rst ixpk= 3251, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1643,1668,1669, igr2=2162,2163, &end # # 0 AMB 25-2:3252 0 AMB 25-1:3252 5.50 (# 3252:25 Double Ambig) &rst ixpk= 3252, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.78, r4= 8.53, igr1=2039,1645, igr2=2162,2163,2162,2163, &end # # 105 ASN HB- 139 LEU HB+ 5.50 (# 3253:25 Unique 3.64, 5.07 A) &rst ixpk= 3253, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1633,1634, igr2=2162,2163, &end # # 146 GLY HN 121 GLY HA- 3.50 (# 3255:25 Unique 2.42, 2.88 A) &rst ixpk= 3255, nxpk= 25, iat=2276, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1887,1888, &end # # 0 AMB 25-2:3258 0 AMB 25-1:3258 5.50 (# 3258:25 Double Ambig) &rst ixpk= 3258, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3=12.00, r4=12.75, igr1=1875,1876,1877,1879,1880,1881,1875,1876,1877,1879, 1880,1881,2266,2267,2268,2270,2271,2272, igr2=1887,1888,1887,1888,1887,1888, &end # # 0 AMB 25-2:3259 121 GLY HA- 4.50 (# 3259:25 Single Ambig) &rst ixpk= 3259, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.58, r4= 9.33, igr1=1875,1876,1877,1879,1880,1881,1875,1876,1877,1879, 1880,1881,2266,2267,2268,2270,2271,2272,2266,2267, 2268,2270,2271,2272, igr2=1887,1888, &end # # 125 THR HN 126 GLY HA+ 4.50 (# 3260:25 Unique 4.00, 4.58 A) &rst ixpk= 3260, nxpk= 25, iat=1950, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1966,1967, &end # # 125 THR HN 126 GLY HA- 4.50 (# 3261:25 Unique 4.00, 4.58 A) &rst ixpk= 3261, nxpk= 25, iat=1950, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1966,1967, &end # # 141 ASN HN 126 GLY HA- 4.50 (# 3262:25 Unique 3.48, 4.17 A) &rst ixpk= 3262, nxpk= 25, iat=2196, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1966,1967, &end # # 127 ARG HN 126 GLY HA+ 2.80 (# 3263:25 Unique 2.24, 2.63 A) &rst ixpk= 3263, nxpk= 25, iat=1971, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1966,1967, &end # # 141 ASN HB- 126 GLY HA+ 5.50 (# 3264:25 Unique 2.00, 3.92 A) &rst ixpk= 3264, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=2200,2201, igr2=1966,1967, &end # # 99 ALA MB 102 LEU HB+ 5.50 (# 3265:25 Unique 2.00, 3.09 A) &rst ixpk= 3265, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1547,1548,1549, igr2=1586,1587, &end # # 122 PHE HD 142 LEU HB+ 5.50 (# 3266:25 Unique 2.43, 4.28 A) &rst ixpk= 3266, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1900,1908, igr2=2214,2215, &end # # 122 PHE HB- 142 LEU HB- 4.50 (# 3267:25 Unique 2.15, 3.12 A) &rst ixpk= 3267, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1896,1897, igr2=2214,2215, &end # # 122 PHE HB- 142 LEU HB+ 4.50 (# 3268:25 Unique 2.15, 3.12 A) &rst ixpk= 3268, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1896,1897, igr2=2214,2215, &end # # 142 LEU MDX 142 LEU HB+ 5.50 (# 3269:25 Unique 2.21, 3.27 A) &rst ixpk= 3269, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=2219,2220,2221,2223,2224,2225, igr2=2214,2215, &end # # 144 TYR HB+ 102 LEU HB- 4.50 (# 3270:25 Unique 4.98, 5.77 A) &rst ixpk= 3270, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2243,2244, igr2=1586,1587, &end # # 102 LEU MDX 102 LEU HB- 3.50 (# 3271:25 Unique 1.96, 3.21 A) &rst ixpk= 3271, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1591,1592,1593,1595,1596,1597, igr2=1586,1587, &end # # 102 LEU MDX 102 LEU HB+ 2.80 (# 3272:25 Unique 1.96, 3.21 A) &rst ixpk= 3272, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1591,1592,1593,1595,1596,1597, igr2=1586,1587, &end # # 121 GLY HA+ 146 GLY HA- 2.80 (# 3274:25 Unique 1.98, 3.00 A) &rst ixpk= 3274, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1887,1888, igr2=2278,2279, &end # # 121 GLY HA+ 146 GLY HA+ 3.50 (# 3275:25 Unique 1.98, 3.00 A) &rst ixpk= 3275, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1887,1888, igr2=2278,2279, &end # # 145 VAL MGY 146 GLY HA- 4.50 (# 3276:25 Unique 3.55, 6.09 A) &rst ixpk= 3276, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2266,2267,2268,2270,2271,2272, igr2=2278,2279, &end # # 145 VAL HB 146 GLY HA- 5.50 (# 3277:25 Unique 4.33, 4.89 A) &rst ixpk= 3277, nxpk= 25, iat=2264, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=2278,2279, &end # # 92 VAL MGY 0 AMB 25-1:3278 4.50 (# 3278:25 Single Ambig) &rst ixpk= 3278, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1=1444,1445,1446,1448,1449,1450, igr2=1389,1390,1389,1390, &end # # 0 AMB 25-2:3279 0 AMB 25-1:3279 2.80 (# 3279:25 Double Ambig) &rst ixpk= 3279, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.18, r4= 5.93, igr1=1272,1273,1272,1273,1442, igr2=1317,1318,1317,1318,1389,1390,1389,1390, &end # # 59 ARG HA 59 ARG HD+ 4.50 (# 3280:25 Unique 2.33, 3.83 A) &rst ixpk= 3280, nxpk= 25, iat= 941, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 949, 950, &end # # 0 AMB 25-2:3281 0 AMB 25-1:3281 3.50 (# 3281:25 Double Ambig) &rst ixpk= 3281, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1=1275,1871, igr2=1317,1318,1317,1318,1389,1390,1389,1390, &end # # 89 ARG HA 0 AMB 25-1:3282 2.80 (# 3282:25 Single Ambig) &rst ixpk= 3282, nxpk= 25, iat=1381, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr2=1389,1390,1389,1390, &end # # 32 SER HN 31 LEU HB- 5.50 (# 3283:25 Unique 2.16, 3.86 A) &rst ixpk= 3283, nxpk= 25, iat= 507, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 492, 493, &end # # 31 LEU HA 31 LEU HB+ 4.50 (# 3284:25 Unique 2.58, 2.82 A) &rst ixpk= 3284, nxpk= 25, iat= 490, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 492, 493, &end # # 31 LEU HG 31 LEU HB- 3.50 (# 3286:25 Unique 2.44, 2.79 A) &rst ixpk= 3286, nxpk= 25, iat= 495, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 492, 493, &end # # 31 LEU HG 31 LEU HB+ 3.50 (# 3287:25 Unique 2.44, 2.79 A) &rst ixpk= 3287, nxpk= 25, iat= 495, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 492, 493, &end # # 63 VAL HA 79 ASP HB- 3.50 (# 3288:25 Unique 2.91, 3.84 A) &rst ixpk= 3288, nxpk= 25, iat=1008, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1257,1258, &end # # 63 VAL HA 79 ASP HB+ 3.50 (# 3289:25 Unique 2.91, 3.84 A) &rst ixpk= 3289, nxpk= 25, iat=1008, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1257,1258, &end # # 141 ASN HN 140 LEU HB- 5.50 (# 3291:25 Unique 2.92, 3.36 A) &rst ixpk= 3291, nxpk= 25, iat=2196, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=2181,2182, &end # # 142 LEU MDX 140 LEU HB- 4.50 (# 3292:25 Unique 2.58, 4.80 A) &rst ixpk= 3292, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2219,2220,2221,2223,2224,2225, igr2=2181,2182, &end # # 54 VAL MGY 65 PHE HB- 4.50 (# 3296:25 Unique 3.06, 5.37 A) &rst ixpk= 3296, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 874, 875, 876, 878, 879, 880, igr2=1033,1034, &end # # 73 MET HA 74 ASP HB- 5.50 (# 3297:25 Unique 4.19, 4.81 A) &rst ixpk= 3297, nxpk= 25, iat=1158, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1177,1178, &end # # 0 AMB 25-2:3298 0 AMB 25-1:3298 5.50 (# 3298:25 Double Ambig) &rst ixpk= 3298, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1187,1197, igr2=1177,1178,1218,1219,1218,1219, &end # # 75 ALA MB 0 AMB 25-1:3299 5.50 (# 3299:25 Single Ambig) &rst ixpk= 3299, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1189,1190,1191, igr2=1177,1178,1218,1219, &end # # 67 LEU HB- 74 ASP HB+ 4.50 (# 3300:25 Unique 1.96, 3.70 A) &rst ixpk= 3300, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1070,1071, igr2=1177,1178, &end # # 6 ARG HA 0 AMB 25-1:3302 5.50 (# 3302:25 Single Ambig) &rst ixpk= 3302, nxpk= 25, iat= 88, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr2= 96, 97, 96, 97, &end # # 80 PRO HD- 22 ARG HD- 3.50 (# 3303:25 Unique 2.00, 4.58 A) &rst ixpk= 3303, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1266,1267, igr2= 362, 363, &end # # 80 PRO HD+ 22 ARG HD- 3.50 (# 3304:25 Unique 2.00, 4.58 A) &rst ixpk= 3304, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1266,1267, igr2= 362, 363, &end # # 83 ARG HA 0 AMB 25-1:3305 3.50 (# 3305:25 Single Ambig) &rst ixpk= 3305, nxpk= 25, iat=1309, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr2=1317,1318,1317,1318, &end # # 6 ARG HG- 0 AMB 25-1:3306 2.80 (# 3306:25 Single Ambig) &rst ixpk= 3306, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1= 93, 94, igr2= 96, 97, 96, 97, &end # # 6 ARG HB- 0 AMB 25-1:3307 2.80 (# 3307:25 Single Ambig) &rst ixpk= 3307, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1= 90, 91, igr2= 96, 97, 96, 97, &end # # 0 AMB 25-2:3308 0 AMB 25-1:3308 4.50 (# 3308:25 Double Ambig) &rst ixpk= 3308, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 636,1195, igr2= 621, 622,1199,1200, &end # # 20 TRP HZ2 39 LEU HB+ 5.50 (# 3309:25 Unique 2.00, 2.63 A) &rst ixpk= 3309, nxpk= 25, iat= 330, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 621, 622, &end # # 20 TRP HZ2 39 LEU HB- 4.50 (# 3310:25 Unique 2.00, 2.63 A) &rst ixpk= 3310, nxpk= 25, iat= 330, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 621, 622, &end # # 76 LEU HN 76 LEU HB- 4.50 (# 3311:25 Unique 2.61, 2.96 A) &rst ixpk= 3311, nxpk= 25, iat=1195, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1199,1200, &end # # 65 PHE HE 77 PHE HB- 4.50 (# 3313:25 Unique 2.44, 4.02 A) &rst ixpk= 3313, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1039,1043, igr2=1218,1219, &end # # 65 PHE HE 77 PHE HB+ 4.50 (# 3314:25 Unique 2.44, 4.02 A) &rst ixpk= 3314, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1039,1043, igr2=1218,1219, &end # # 77 PHE HA 77 PHE HB+ 2.80 (# 3315:25 Unique 2.51, 2.78 A) &rst ixpk= 3315, nxpk= 25, iat=1216, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1218,1219, &end # # 19 ILE MG2 77 PHE HB- 3.50 (# 3316:25 Unique 3.09, 4.31 A) &rst ixpk= 3316, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 304, 305, 306, igr2=1218,1219, &end # # 46 PHE HD 46 PHE HB- 4.50 (# 3317:25 Unique 2.30, 3.04 A) &rst ixpk= 3317, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 741, 749, igr2= 737, 738, &end # # 0 AMB 25-2:3319 123 LYS HE- 3.50 (# 3319:25 Single Ambig) &rst ixpk= 3319, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=2266,2267,2268,2270,2271,2272,2266,2267,2268,2270, 2271,2272, igr2=1925,1926, &end # # 97 SER HN 96 LEU HB+ 5.50 (# 3320:25 Unique 3.15, 3.44 A) &rst ixpk= 3320, nxpk= 25, iat=1515, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1500,1501, &end # # 97 SER HN 96 LEU HB- 5.50 (# 3321:25 Unique 3.15, 3.44 A) &rst ixpk= 3321, nxpk= 25, iat=1515, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1500,1501, &end # # 96 LEU HG 96 LEU HB+ 2.80 (# 3322:25 Unique 2.46, 2.74 A) &rst ixpk= 3322, nxpk= 25, iat=1503, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1500,1501, &end # # 102 LEU MDY 96 LEU HB+ 3.50 (# 3323:25 Unique 4.19, 6.22 A) &rst ixpk= 3323, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1591,1592,1593,1595,1596,1597, igr2=1500,1501, &end # # 92 VAL MGY 96 LEU HB- 4.50 (# 3324:25 Unique 3.09, 6.03 A) &rst ixpk= 3324, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1444,1445,1446,1448,1449,1450, igr2=1500,1501, &end # # 139 LEU HB+ 105 ASN HB- 4.50 (# 3325:25 Unique 3.64, 5.07 A) &rst ixpk= 3325, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2162,2163, igr2=1633,1634, &end # # 139 LEU HG 105 ASN HB+ 3.50 (# 3326:25 Unique 2.56, 3.50 A) &rst ixpk= 3326, nxpk= 25, iat=2165, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1633,1634, &end # # 0 AMB 25-2:3327 118 LYS HE- 5.50 (# 3327:25 Single Ambig) &rst ixpk= 3327, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.78, r4= 8.53, igr1=1829,1830,1829,1830, igr2=1838,1839, &end # # 124 VAL MGY 118 LYS HE- 4.50 (# 3328:25 Unique 1.99, 4.28 A) &rst ixpk= 3328, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1940,1941,1942,1944,1945,1946, igr2=1838,1839, &end # # 20 TRP HH2 36 ARG HD+ 4.50 (# 3331:25 Unique 4.55, 5.15 A) &rst ixpk= 3331, nxpk= 25, iat= 332, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 574, 575, &end # # 24 VAL MGX 36 ARG HD+ 5.50 (# 3332:25 Unique 2.00, 4.68 A) &rst ixpk= 3332, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1= 393, 394, 395, 397, 398, 399, igr2= 574, 575, &end # # 31 LEU MDY 36 ARG HD- 5.50 (# 3333:25 Unique 2.80, 5.59 A) &rst ixpk= 3333, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1= 497, 498, 499, 501, 502, 503, igr2= 574, 575, &end # # 36 ARG HB- 36 ARG HD- 5.50 (# 3334:25 Unique 1.99, 3.35 A) &rst ixpk= 3334, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 568, 569, igr2= 574, 575, &end # # 36 ARG HB- 36 ARG HD+ 4.50 (# 3335:25 Unique 1.99, 3.35 A) &rst ixpk= 3335, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 568, 569, igr2= 574, 575, &end # # 36 ARG HB+ 36 ARG HD+ 3.50 (# 3336:25 Unique 1.99, 3.35 A) &rst ixpk= 3336, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 568, 569, igr2= 574, 575, &end # # 36 ARG HB+ 36 ARG HD- 3.50 (# 3337:25 Unique 1.99, 3.35 A) &rst ixpk= 3337, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 568, 569, igr2= 574, 575, &end # # 7 ARG HN 7 ARG HD+ 5.50 (# 3338:25 Unique 4.64, 4.80 A) &rst ixpk= 3338, nxpk= 25, iat= 110, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 120, 121, &end # # 142 LEU MDY 122 PHE HB- 5.50 (# 3340:25 Unique 2.53, 4.84 A) &rst ixpk= 3340, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=2219,2220,2221,2223,2224,2225, igr2=1896,1897, &end # # 0 AMB 25-2:3341 41 ASP HB- 3.50 (# 3341:25 Single Ambig) &rst ixpk= 3341, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 667, 668, 670, igr2= 655, 656, &end # # 125 THR HN 141 ASN HB- 5.50 (# 3342:25 Unique 3.67, 4.66 A) &rst ixpk= 3342, nxpk= 25, iat=1950, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=2200,2201, &end # # 0 AMB 25-2:3343 141 ASN HB- 5.50 (# 3343:25 Single Ambig) &rst ixpk= 3343, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.90, r4= 9.65, igr1=1940,1941,1942,1944,1945,1946,1956,1957,1958, igr2=2200,2201, &end # # 126 GLY HA+ 141 ASN HB- 4.50 (# 3344:25 Unique 2.00, 3.92 A) &rst ixpk= 3344, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1966,1967, igr2=2200,2201, &end # # 122 PHE HD 122 PHE HB- 5.50 (# 3346:25 Unique 2.29, 3.04 A) &rst ixpk= 3346, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1900,1908, igr2=1896,1897, &end # # 138 PRO HB- 131 ASP HB- 5.50 (# 3347:25 Unique 5.15, 6.18 A) &rst ixpk= 3347, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=2151,2152, igr2=2041,2042, &end # # 47 LEU MDY 16 LEU HB- 3.50 (# 3348:25 Unique 2.58, 4.17 A) &rst ixpk= 3348, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 762, 763, 764, 766, 767, 768, igr2= 257, 258, &end # # 0 AMB 25-2:3349 0 AMB 25-1:3349 4.50 (# 3349:25 Double Ambig) &rst ixpk= 3349, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.58, r4= 9.33, igr1= 762, 763, 764, 766, 767, 768, 762, 763, 764, 766, 767, 768, igr2= 257, 258, 257, 258, &end # # 43 VAL MGY 47 LEU HB- 5.50 (# 3350:25 Unique 2.67, 5.58 A) &rst ixpk= 3350, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1= 688, 689, 690, 692, 693, 694, igr2= 757, 758, &end # # 4 SER HA 5 ILE HB 5.50 (# 3351:25 Unique 4.69, 4.73 A) &rst ixpk= 3351, nxpk= 25, iat= 58, 71, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 26 ALA HN 25 ASP HB+ 3.50 (# 3352:25 Unique 2.86, 3.46 A) &rst ixpk= 3352, nxpk= 25, iat= 415, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 407, 408, &end # # 0 AMB 25-2:3353 25 ASP HB- 4.50 (# 3353:25 Single Ambig) &rst ixpk= 3353, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.99, r4= 7.74, igr1= 419, 420, 421, 356, 357, 359, 360, igr2= 407, 408, &end # # 116 PHE HD 116 PHE HB- 5.50 (# 3354:25 Unique 2.33, 3.03 A) &rst ixpk= 3354, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1792,1800, igr2=1788,1789, &end # # 109 GLN HN 107 ASN HB+ 5.50 (# 3355:25 Unique 2.46, 3.47 A) &rst ixpk= 3355, nxpk= 25, iat=1688, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1663,1664, &end # # 110 ASN HN 107 ASN HB+ 4.50 (# 3356:25 Unique 2.87, 3.82 A) &rst ixpk= 3356, nxpk= 25, iat=1705, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1663,1664, &end # # 110 ASN HN 107 ASN HB- 4.50 (# 3357:25 Unique 2.87, 3.82 A) &rst ixpk= 3357, nxpk= 25, iat=1705, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1663,1664, &end # # 107 ASN HD2- 107 ASN HB- 4.50 (# 3358:25 Unique 2.14, 3.30 A) &rst ixpk= 3358, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1668,1669, igr2=1663,1664, &end # # 107 ASN HD2- 107 ASN HB+ 3.50 (# 3359:25 Unique 2.14, 3.30 A) &rst ixpk= 3359, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1668,1669, igr2=1663,1664, &end # # 107 ASN HA 107 ASN HB- 4.50 (# 3360:25 Unique 2.49, 2.82 A) &rst ixpk= 3360, nxpk= 25, iat=1661, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1663,1664, &end # # 107 ASN HA 107 ASN HB+ 3.50 (# 3362:25 Unique 2.49, 2.82 A) &rst ixpk= 3362, nxpk= 25, iat=1661, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1663,1664, &end # # 0 AMB 25-2:3364 0 AMB 25-1:3364 3.50 (# 3364:25 Double Ambig) &rst ixpk= 3364, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1=1709,1710,1709,1710, igr2=1663,1664, 472, 473, &end # # 0 AMB 25-2:3366 144 TYR HB- 5.50 (# 3366:25 Single Ambig) &rst ixpk= 3366, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1582,2249,2254, igr2=2243,2244, &end # # 144 TYR HD 144 TYR HB- 4.50 (# 3367:25 Unique 2.30, 3.05 A) &rst ixpk= 3367, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2247,2256, igr2=2243,2244, &end # # 122 PHE HA 144 TYR HB- 4.50 (# 3368:25 Unique 4.40, 4.88 A) &rst ixpk= 3368, nxpk= 25, iat=1894, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2243,2244, &end # # 102 LEU MDY 144 TYR HB- 3.50 (# 3369:25 Unique 3.92, 5.74 A) &rst ixpk= 3369, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1591,1592,1593,1595,1596,1597, igr2=2243,2244, &end # # 0 AMB 25-2:3370 144 TYR HB- 4.50 (# 3370:25 Single Ambig) &rst ixpk= 3370, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.99, r4= 7.74, igr1=1503,2233,2234,2235,1607,1608,1609, igr2=2243,2244, &end # # 0 AMB 25-2:3372 0 AMB 25-1:3372 4.50 (# 3372:25 Double Ambig) &rst ixpk= 3372, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 939, 910, igr2= 914, 915, 914, 915, &end # # 1 MET ME 57 ASN HB- 5.50 (# 3374:25 Unique 2.09, 3.48 A) &rst ixpk= 3374, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 15, 16, 17, igr2= 914, 915, &end # # 109 GLN HE2+ 30 PHE HB+ 5.50 (# 3375:25 Unique 2.18, 3.47 A) &rst ixpk= 3375, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1700,1701, igr2= 472, 473, &end # # 35 TYR HD 35 TYR HB+ 4.50 (# 3376:25 Unique 2.30, 3.06 A) &rst ixpk= 3376, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 551, 560, igr2= 547, 548, &end # # 67 LEU HN 66 MET HB+ 4.50 (# 3377:25 Unique 4.30, 4.40 A) &rst ixpk= 3377, nxpk= 25, iat=1066, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1053,1054, &end # # 89 ARG HG- 93 GLU HG+ 4.50 (# 3378:25 Unique 3.33, 4.54 A) &rst ixpk= 3378, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1386,1387, igr2=1461,1462, &end # # 0 AMB 25-2:3379 0 AMB 25-1:3379 3.50 (# 3379:25 Double Ambig) &rst ixpk= 3379, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 776, 777,2184, igr2= 793, 794,1680,1681, &end # # 113 ALA MB 110 ASN HB- 4.50 (# 3380:25 Unique 2.01, 4.61 A) &rst ixpk= 3380, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1755,1756,1757, igr2=1709,1710, &end # # 16 LEU HN 15 GLU HG+ 4.50 (# 3381:25 Unique 4.31, 4.77 A) &rst ixpk= 3381, nxpk= 25, iat= 253, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 245, 246, &end # # 16 LEU HN 15 GLU HG- 4.50 (# 3382:25 Unique 4.31, 4.77 A) &rst ixpk= 3382, nxpk= 25, iat= 253, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 245, 246, &end # # 19 ILE MD1 15 GLU HG+ 5.50 (# 3384:25 Unique 5.76, 7.26 A) &rst ixpk= 3384, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 311, 312, 313, igr2= 245, 246, &end # # 19 ILE MD1 15 GLU HG- 5.50 (# 3385:25 Unique 5.76, 7.26 A) &rst ixpk= 3385, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 311, 312, 313, igr2= 245, 246, &end # # 0 AMB 25-2:3386 0 AMB 25-1:3386 4.50 (# 3386:25 Double Ambig) &rst ixpk= 3386, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2021, 551, 560, igr2=2013,2014, 609, 610, &end # # 130 VAL MGY 129 GLU HG+ 5.50 (# 3387:25 Unique 4.53, 6.59 A) &rst ixpk= 3387, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=2027,2028,2029,2031,2032,2033, igr2=2013,2014, &end # # 59 ARG HN 58 GLU HG+ 4.50 (# 3388:25 Unique 4.20, 4.76 A) &rst ixpk= 3388, nxpk= 25, iat= 939, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 931, 932, &end # # 58 GLU HN 58 GLU HG+ 5.50 (# 3389:25 Unique 4.29, 4.43 A) &rst ixpk= 3389, nxpk= 25, iat= 924, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 931, 932, &end # # 38 GLU HN 38 GLU HG- 2.80 (# 3390:25 Unique 2.04, 3.18 A) &rst ixpk= 3390, nxpk= 25, iat= 602, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 609, 610, &end # # 0 AMB 25-2:3391 109 GLN HG- 4.50 (# 3391:25 Single Ambig) &rst ixpk= 3391, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=2133,2138,1700,1701, igr2=1695,1696, &end # # 145 VAL MGX 0 AMB 25-1:3393 2.80 (# 3393:25 Single Ambig) &rst ixpk= 3393, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1=2266,2267,2268,2270,2271,2272, igr2=1916,1917,1916,1917, &end # # 113 ALA MB 106 VAL HB 4.50 (# 3394:25 Unique 3.50, 4.59 A) &rst ixpk= 3394, nxpk= 25, iat= -1,1647, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1755,1756,1757, &end # # 12 GLU HA 12 GLU HG- 3.50 (# 3395:25 Unique 2.77, 3.75 A) &rst ixpk= 3395, nxpk= 25, iat= 203, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 208, 209, &end # # 0 AMB 25-2:3396 12 GLU HG- 3.50 (# 3396:25 Single Ambig) &rst ixpk= 3396, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 149, 150, 152, 153, 152, 153, igr2= 208, 209, &end # # 12 GLU HB- 12 GLU HG- 2.80 (# 3397:25 Unique 2.21, 2.67 A) &rst ixpk= 3397, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 205, 206, igr2= 208, 209, &end # # 56 VAL HN 56 VAL HB 5.50 (# 3398:25 Unique 3.65, 3.67 A) &rst ixpk= 3398, nxpk= 25, iat= 894, 898, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 0 AMB 25-2:3400 0 AMB 25-1:3400 4.50 (# 3400:25 Double Ambig) &rst ixpk= 3400, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 977,2039, igr2= 898,2025, &end # # 27 THR MG2 112 GLN HG+ 5.50 (# 3401:25 Unique 2.70, 5.52 A) &rst ixpk= 3401, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 431, 432, 433, igr2=1741,1742, &end # # 71 GLN HE2- 71 GLN HG- 5.50 (# 3402:25 Unique 2.14, 3.36 A) &rst ixpk= 3402, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1134,1135, igr2=1129,1130, &end # # 0 AMB 25-2:3403 71 GLN HG- 5.50 (# 3403:25 Single Ambig) &rst ixpk= 3403, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1139,1543, igr2=1129,1130, &end # # 102 LEU MDX 73 MET HB+ 3.50 (# 3404:25 Unique 2.04, 4.33 A) &rst ixpk= 3404, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1591,1592,1593,1595,1596,1597, igr2=1160,1161, &end # # 0 AMB 25-2:3405 54 VAL HB 4.50 (# 3405:25 Single Ambig) &rst ixpk= 3405, nxpk= 25, iat= -1, 872, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 102,1031, &end # # 104 THR HB 73 MET HB+ 4.50 (# 3407:25 Unique 2.14, 2.69 A) &rst ixpk= 3407, nxpk= 25, iat=1619, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1160,1161, &end # # 104 THR HB 73 MET HB- 4.50 (# 3408:25 Unique 2.14, 2.69 A) &rst ixpk= 3408, nxpk= 25, iat=1619, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1160,1161, &end # # 98 MET ME 98 MET HB+ 3.50 (# 3409:25 Unique 2.05, 3.35 A) &rst ixpk= 3409, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1537,1538,1539, igr2=1530,1531, &end # # 98 MET ME 98 MET HB- 3.50 (# 3410:25 Unique 2.05, 3.35 A) &rst ixpk= 3410, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1537,1538,1539, igr2=1530,1531, &end # # 0 AMB 25-2:3411 72 HIS HB- 5.50 (# 3411:25 Single Ambig) &rst ixpk= 3411, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1122,1601, igr2=1143,1144, &end # # 79 ASP HB+ 63 VAL HB 4.50 (# 3414:25 Unique 2.00, 3.01 A) &rst ixpk= 3414, nxpk= 25, iat= -1,1010, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1257,1258, &end # # 6 ARG HG- 6 ARG HB- 4.50 (# 3415:25 Unique 2.21, 2.71 A) &rst ixpk= 3415, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 93, 94, igr2= 90, 91, &end # # 125 THR HN 124 VAL HB 5.50 (# 3417:25 Unique 4.20, 4.36 A) &rst ixpk= 3417, nxpk= 25, iat=1950,1938, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 0 AMB 25-2:3419 0 AMB 25-1:3419 5.50 (# 3419:25 Double Ambig) &rst ixpk= 3419, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.07, r4= 8.82, igr1=1934, 56, igr2=1829,1830,1829,1830, 25, &end # # 54 VAL HN 53 TRP HB- 4.50 (# 3420:25 Unique 2.31, 2.88 A) &rst ixpk= 3420, nxpk= 25, iat= 868, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 848, 849, &end # # 53 TRP HE3 53 TRP HB+ 5.50 (# 3421:25 Unique 2.43, 3.21 A) &rst ixpk= 3421, nxpk= 25, iat= 863, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 848, 849, &end # # 53 TRP HE3 53 TRP HB- 4.50 (# 3422:25 Unique 2.43, 3.21 A) &rst ixpk= 3422, nxpk= 25, iat= 863, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 848, 849, &end # # 53 TRP HD1 53 TRP HB- 5.50 (# 3423:25 Unique 2.79, 3.34 A) &rst ixpk= 3423, nxpk= 25, iat= 852, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 848, 849, &end # # 0 AMB 25-2:3424 0 AMB 25-1:3424 4.50 (# 3424:25 Double Ambig) &rst ixpk= 3424, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.82, r4=10.57, igr1=1428,1429,1430,1432,1433,1434, 874, 875, 876, 878, 879, 880, 834, 835, 836, 838, 839, 840, igr2= 848, 849, 848, 849, 848, 849, &end # # 0 AMB 25-2:3426 87 VAL HB 3.50 (# 3426:25 Single Ambig) &rst ixpk= 3426, nxpk= 25, iat= -1,1360, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1358,1374,1375, &end # # 90 VAL MGX 90 VAL HB 2.80 (# 3427:25 Unique 2.22, 2.63 A) &rst ixpk= 3427, nxpk= 25, iat= -1,1407, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1409,1410,1411,1413,1414,1415, &end # # 140 LEU HG 108 GLU HB+ 3.50 (# 3428:25 Unique 2.92, 3.88 A) &rst ixpk= 3428, nxpk= 25, iat=2184, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1677,1678, &end # # 95 ALA HA 98 MET HG- 5.50 (# 3430:25 Unique 3.54, 4.39 A) &rst ixpk= 3430, nxpk= 25, iat=1488, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1533,1534, &end # # 48 PRO HG- 48 PRO HB- 2.80 (# 3431:25 Unique 2.32, 2.58 A) &rst ixpk= 3431, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 776, 777, igr2= 779, 780, &end # # 66 MET ME 94 HIS HB+ 4.50 (# 3433:25 Unique 1.98, 3.20 A) &rst ixpk= 3433, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1060,1061,1062, igr2=1473,1474, &end # # 0 AMB 25-2:3434 43 VAL HB 4.50 (# 3434:25 Single Ambig) &rst ixpk= 3434, nxpk= 25, iat= -1, 686, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 621, 622, 760, &end # # 3 ILE MD1 1 MET HG- 3.50 (# 3435:25 Unique 2.06, 3.79 A) &rst ixpk= 3435, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 50, 51, 52, igr2= 11, 12, &end # # 3 ILE HG1+ 1 MET HG- 4.50 (# 3436:25 Unique 2.97, 4.62 A) &rst ixpk= 3436, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 47, 48, igr2= 11, 12, &end # # 82 VAL HN 82 VAL HB 4.50 (# 3438:25 Unique 3.62, 3.66 A) &rst ixpk= 3438, nxpk= 25, iat=1291,1295, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 3 ILE MD1 1 MET HG+ 4.50 (# 3439:25 Unique 2.06, 3.79 A) &rst ixpk= 3439, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 50, 51, 52, igr2= 11, 12, &end # # 1 MET HA 1 MET HG+ 5.50 (# 3440:25 Unique 2.40, 3.07 A) &rst ixpk= 3440, nxpk= 25, iat= 6, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 11, 12, &end # # 1 MET HA 1 MET HG- 4.50 (# 3441:25 Unique 2.40, 3.07 A) &rst ixpk= 3441, nxpk= 25, iat= 6, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 11, 12, &end # # 23 SER HN 24 VAL HB 4.50 (# 3443:25 Unique 4.50, 4.57 A) &rst ixpk= 3443, nxpk= 25, iat= 376, 391, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 50 ALA HN 49 GLU HB- 4.50 (# 3445:25 Unique 3.82, 4.18 A) &rst ixpk= 3445, nxpk= 25, iat= 801, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 790, 791, &end # # 50 ALA HN 49 GLU HB+ 5.50 (# 3446:25 Unique 3.82, 4.18 A) &rst ixpk= 3446, nxpk= 25, iat= 801, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 790, 791, &end # # 8 SER HN 7 ARG HB- 4.50 (# 3448:25 Unique 2.91, 3.42 A) &rst ixpk= 3448, nxpk= 25, iat= 134, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 114, 115, &end # # 8 SER HN 7 ARG HB+ 4.50 (# 3449:25 Unique 2.91, 3.42 A) &rst ixpk= 3449, nxpk= 25, iat= 134, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 114, 115, &end # # 118 LYS HA 118 LYS HD- 4.50 (# 3450:25 Unique 3.33, 3.92 A) &rst ixpk= 3450, nxpk= 25, iat=1827, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1835,1836, &end # # 129 GLU HA 129 GLU HB+ 2.80 (# 3451:25 Unique 2.40, 2.74 A) &rst ixpk= 3451, nxpk= 25, iat=2008, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=2010,2011, &end # # 44 ARG HE 0 AMB 25-1:3452 5.50 (# 3452:25 Single Ambig) &rst ixpk= 3452, nxpk= 25, iat= 711, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr2= 702, 703, 702, 703, &end # # 109 GLN HN 109 GLN HB+ 4.50 (# 3453:25 Unique 2.26, 3.01 A) &rst ixpk= 3453, nxpk= 25, iat=1688, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1692,1693, &end # # 90 VAL HN 0 AMB 25-1:3455 2.80 (# 3455:25 Single Ambig) &rst ixpk= 3455, nxpk= 25, iat=1403, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr2=1383,1384,1383,1384, &end # # 90 VAL MGX 0 AMB 25-1:3456 5.50 (# 3456:25 Single Ambig) &rst ixpk= 3456, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.34, r4=10.09, igr1=1409,1410,1411,1413,1414,1415, igr2=1383,1384,1383,1384, &end # # 0 AMB 25-2:3457 0 AMB 25-1:3457 4.50 (# 3457:25 Double Ambig) &rst ixpk= 3457, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.14, r4= 7.89, igr1=1700,1701,2133,2138, igr2=1692,1693,1692,1693, &end # # 0 AMB 25-2:3459 0 AMB 25-1:3459 4.50 (# 3459:25 Double Ambig) &rst ixpk= 3459, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 577, 588, igr2= 568, 569, 568, 569, &end # # 44 ARG HA 44 ARG HB+ 3.50 (# 3460:25 Unique 2.47, 2.80 A) &rst ixpk= 3460, nxpk= 25, iat= 700, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 702, 703, &end # # 3 ILE MD1 85 CYS HB- 4.50 (# 3462:25 Unique 4.60, 6.26 A) &rst ixpk= 3462, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 50, 51, 52, igr2=1342,1343, &end # # 3 ILE MD1 85 CYS HB+ 5.50 (# 3463:25 Unique 4.60, 6.26 A) &rst ixpk= 3463, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 50, 51, 52, igr2=1342,1343, &end # # 77 PHE HE 20 TRP HB- 5.50 (# 3466:25 Unique 5.63, 6.60 A) &rst ixpk= 3466, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1224,1228, igr2= 321, 322, &end # # 12 GLU HN 0 AMB 25-1:3468 4.50 (# 3468:25 Single Ambig) &rst ixpk= 3468, nxpk= 25, iat= 201, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr2= 190, 191, 190, 191, &end # # 0 AMB 25-2:3469 76 LEU HG 5.50 (# 3469:25 Single Ambig) &rst ixpk= 3469, nxpk= 25, iat= -1,1202, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1053,1054,1053,1054, &end # # 91 LEU MDY 76 LEU HG 4.50 (# 3470:25 Unique 3.07, 4.70 A) &rst ixpk= 3470, nxpk= 25, iat= -1,1202, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1428,1429,1430,1432,1433,1434, &end # # 0 AMB 25-2:3471 76 LEU HG 5.50 (# 3471:25 Single Ambig) &rst ixpk= 3471, nxpk= 25, iat= -1,1202, r1= 0.00, r2= 1.80, r3= 7.19, r4= 7.94, igr1=1423,1424,1167,1168,1169, &end # # 60 ASP HN 0 AMB 25-1:3472 4.50 (# 3472:25 Single Ambig) &rst ixpk= 3472, nxpk= 25, iat= 963, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr2= 946, 947, 946, 947, &end # # 144 TYR HB- 102 LEU MDY 3.50 (# 3473:25 Unique 3.92, 5.74 A) &rst ixpk= 3473, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2243,2244, igr2=1591,1592,1593,1595,1596,1597, &end # # 135 LYS HA 135 LYS HD- 5.50 (# 3474:25 Unique 4.34, 4.98 A) &rst ixpk= 3474, nxpk= 25, iat=2089, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=2097,2098, &end # # 135 LYS HA 135 LYS HD+ 4.50 (# 3475:25 Unique 4.34, 4.98 A) &rst ixpk= 3475, nxpk= 25, iat=2089, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2097,2098, &end # # 127 ARG HA 127 ARG HG+ 4.50 (# 3476:25 Unique 2.44, 3.54 A) &rst ixpk= 3476, nxpk= 25, iat=1973, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1978,1979, &end # # 127 ARG HA 127 ARG HG- 5.50 (# 3477:25 Unique 2.44, 3.54 A) &rst ixpk= 3477, nxpk= 25, iat=1973, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1978,1979, &end # # 127 ARG HD- 127 ARG HG+ 4.50 (# 3478:25 Unique 2.22, 2.66 A) &rst ixpk= 3478, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1981,1982, igr2=1978,1979, &end # # 127 ARG HD- 127 ARG HG- 4.50 (# 3479:25 Unique 2.22, 2.66 A) &rst ixpk= 3479, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1981,1982, igr2=1978,1979, &end # # 3 ILE HA 3 ILE HG1+ 5.50 (# 3480:25 Unique 3.09, 3.45 A) &rst ixpk= 3480, nxpk= 25, iat= 39, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 47, 48, &end # # 4 SER HA 5 ILE HG1- 5.50 (# 3481:25 Unique 3.22, 4.14 A) &rst ixpk= 3481, nxpk= 25, iat= 58, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 77, 78, &end # # 36 ARG HE 0 AMB 25-1:3482 5.50 (# 3482:25 Single Ambig) &rst ixpk= 3482, nxpk= 25, iat= 577, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr2= 571, 572, 571, 572, &end # # 24 VAL MGX 28 HIS HB+ 5.50 (# 3483:25 Unique 2.00, 4.28 A) &rst ixpk= 3483, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1= 393, 394, 395, 397, 398, 399, igr2= 443, 444, &end # # 31 LEU MDY 28 HIS HB+ 5.50 (# 3484:25 Unique 2.00, 5.12 A) &rst ixpk= 3484, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1= 497, 498, 499, 501, 502, 503, igr2= 443, 444, &end # # 4 SER HA 5 ILE HG1+ 4.50 (# 3485:25 Unique 3.22, 4.14 A) &rst ixpk= 3485, nxpk= 25, iat= 58, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 77, 78, &end # # 0 AMB 25-2:3486 78 ILE HG1- 4.50 (# 3486:25 Single Ambig) &rst ixpk= 3486, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1236,1216, igr2=1244,1245, &end # # 39 LEU HA 39 LEU HG 4.50 (# 3487:25 Unique 2.31, 2.76 A) &rst ixpk= 3487, nxpk= 25, iat= 619, 624, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 7 ARG HB+ 7 ARG HG- 2.80 (# 3488:25 Unique 2.22, 2.65 A) &rst ixpk= 3488, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 114, 115, igr2= 117, 118, &end # # 142 LEU HA 142 LEU MDY 5.50 (# 3489:25 Unique 2.37, 4.17 A) &rst ixpk= 3489, nxpk= 25, iat=2212, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2=2219,2220,2221,2223,2224,2225, &end # # 117 TYR HE 142 LEU MDY 4.50 (# 3490:25 Unique 3.55, 6.69 A) &rst ixpk= 3490, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1814,1819, igr2=2219,2220,2221,2223,2224,2225, &end # # 0 AMB 25-2:3492 142 LEU MDY 4.50 (# 3492:25 Single Ambig) &rst ixpk= 3492, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2210,1912, igr2=2219,2220,2221,2223,2224,2225, &end # # 65 PHE HD 52 LEU MDY 5.50 (# 3493:25 Unique 2.00, 4.69 A) &rst ixpk= 3493, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1037,1045, igr2= 834, 835, 836, 838, 839, 840, &end # # 65 PHE HB+ 52 LEU MDY 5.50 (# 3494:25 Unique 1.98, 3.61 A) &rst ixpk= 3494, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1033,1034, igr2= 834, 835, 836, 838, 839, 840, &end # # 8 SER HB- 52 LEU MDY 5.50 (# 3495:25 Unique 1.99, 4.61 A) &rst ixpk= 3495, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1= 138, 139, igr2= 834, 835, 836, 838, 839, 840, &end # # 67 LEU HG 67 LEU MDY 2.80 (# 3496:25 Unique 2.21, 2.63 A) &rst ixpk= 3496, nxpk= 25, iat=1073, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1075,1076,1077,1079,1080,1081, &end # # 75 ALA MB 67 LEU MDY 3.50 (# 3497:25 Unique 2.41, 5.97 A) &rst ixpk= 3497, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1189,1190,1191, igr2=1075,1076,1077,1079,1080,1081, &end # # 67 LEU HB- 67 LEU MDY 2.80 (# 3498:25 Unique 2.23, 3.31 A) &rst ixpk= 3498, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1070,1071, igr2=1075,1076,1077,1079,1080,1081, &end # # 105 ASN HD2+ 139 LEU HG 4.50 (# 3500:25 Unique 3.42, 4.74 A) &rst ixpk= 3500, nxpk= 25, iat= -1,2165, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1638,1639, &end # # 0 AMB 25-2:3501 0 AMB 25-1:3501 5.50 (# 3501:25 Double Ambig) &rst ixpk= 3501, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3=11.64, r4=12.39, igr1=1999,2000,1024,1025,1619, igr2=2186,2187,2188,2190,2191,2192,1204,1205,1206,1208, 1209,1210,1094,1095,1096,1098,1099,1100, &end # # 96 LEU HB- 96 LEU HG 2.80 (# 3502:25 Unique 2.46, 2.74 A) &rst ixpk= 3502, nxpk= 25, iat= -1,1503, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1500,1501, &end # # 92 VAL HN 76 LEU MDX 5.50 (# 3503:25 Unique 3.33, 4.66 A) &rst ixpk= 3503, nxpk= 25, iat=1438, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2=1204,1205,1206,1208,1209,1210, &end # # 117 TYR HE 76 LEU MDX 5.50 (# 3504:25 Unique 5.12, 7.13 A) &rst ixpk= 3504, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1814,1819, igr2=1204,1205,1206,1208,1209,1210, &end # # 66 MET HB+ 76 LEU MDX 4.50 (# 3507:25 Unique 2.92, 5.38 A) &rst ixpk= 3507, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1053,1054, igr2=1204,1205,1206,1208,1209,1210, &end # # 73 MET HG+ 76 LEU MDX 4.50 (# 3508:25 Unique 3.24, 5.57 A) &rst ixpk= 3508, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1163,1164, igr2=1204,1205,1206,1208,1209,1210, &end # # 55 ALA HN 91 LEU MDY 4.50 (# 3509:25 Unique 3.33, 4.11 A) &rst ixpk= 3509, nxpk= 25, iat= 884, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1428,1429,1430,1432,1433,1434, &end # # 118 LYS HN 118 LYS HG- 5.50 (# 3511:25 Unique 3.51, 4.06 A) &rst ixpk= 3511, nxpk= 25, iat=1825, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1832,1833, &end # # 30 PHE HN 31 LEU MDY 5.50 (# 3512:25 Unique 3.66, 6.56 A) &rst ixpk= 3512, nxpk= 25, iat= 468, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2= 497, 498, 499, 501, 502, 503, &end # # 31 LEU HA 31 LEU MDY 5.50 (# 3513:25 Unique 2.16, 3.98 A) &rst ixpk= 3513, nxpk= 25, iat= 490, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2= 497, 498, 499, 501, 502, 503, &end # # 36 ARG HA 31 LEU MDY 5.50 (# 3514:25 Unique 2.64, 4.76 A) &rst ixpk= 3514, nxpk= 25, iat= 566, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2= 497, 498, 499, 501, 502, 503, &end # # 140 LEU HB+ 142 LEU MDX 3.50 (# 3516:25 Unique 2.58, 4.80 A) &rst ixpk= 3516, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2181,2182, igr2=2219,2220,2221,2223,2224,2225, &end # # 0 AMB 25-2:3518 39 LEU MDY 4.50 (# 3518:25 Single Ambig) &rst ixpk= 3518, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1= 553, 558, 332, igr2= 626, 627, 628, 630, 631, 632, &end # # 0 AMB 25-2:3519 39 LEU MDY 5.50 (# 3519:25 Single Ambig) &rst ixpk= 3519, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3=11.22, r4=11.97, igr1= 688, 689, 690, 692, 693, 694, 393, 394, 395, 397, 398, 399, igr2= 626, 627, 628, 630, 631, 632, &end # # 43 VAL MGX 47 LEU MDY 5.50 (# 3520:25 Unique 2.02, 5.42 A) &rst ixpk= 3520, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.99, r4=10.74, igr1= 688, 689, 690, 692, 693, 694, igr2= 762, 763, 764, 766, 767, 768, &end # # 47 LEU HN 47 LEU MDY 5.50 (# 3521:25 Unique 4.12, 4.69 A) &rst ixpk= 3521, nxpk= 25, iat= 753, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2= 762, 763, 764, 766, 767, 768, &end # # 20 TRP HD1 47 LEU MDY 5.50 (# 3522:25 Unique 4.02, 5.88 A) &rst ixpk= 3522, nxpk= 25, iat= 325, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2= 762, 763, 764, 766, 767, 768, &end # # 0 AMB 25-2:3524 47 LEU MDY 4.50 (# 3524:25 Single Ambig) &rst ixpk= 3524, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1=1039,1043,1037,1045, igr2= 762, 763, 764, 766, 767, 768, &end # # 71 GLN HA 102 LEU MDX 5.50 (# 3525:25 Unique 4.01, 5.63 A) &rst ixpk= 3525, nxpk= 25, iat=1124, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2=1591,1592,1593,1595,1596,1597, &end # # 0 AMB 25-2:3526 102 LEU MDX 5.50 (# 3526:25 Single Ambig) &rst ixpk= 3526, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1488,1440, igr2=1591,1592,1593,1595,1596,1597, &end # # 0 AMB 25-2:3527 102 LEU MDX 5.50 (# 3527:25 Single Ambig) &rst ixpk= 3527, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.34, r4=10.09, igr1=2243,2244,1126,1127, igr2=1591,1592,1593,1595,1596,1597, &end # # 144 TYR HE 96 LEU MDX 5.50 (# 3528:25 Unique 2.00, 4.49 A) &rst ixpk= 3528, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=2249,2254, igr2=1505,1506,1507,1509,1510,1511, &end # # 72 HIS HD2 68 LEU MDX 5.50 (# 3529:25 Unique 4.93, 7.16 A) &rst ixpk= 3529, nxpk= 25, iat=1152, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2=1094,1095,1096,1098,1099,1100, &end # # 72 HIS HN 68 LEU MDX 5.50 (# 3530:25 Unique 1.94, 4.01 A) &rst ixpk= 3530, nxpk= 25, iat=1139, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2=1094,1095,1096,1098,1099,1100, &end # # 111 GLU HN 114 VAL MGX 5.50 (# 3531:25 Unique 4.21, 6.38 A) &rst ixpk= 3531, nxpk= 25, iat=1719, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2=1767,1768,1769,1771,1772,1773, &end # # 114 VAL HB 114 VAL MGX 2.80 (# 3533:25 Unique 2.23, 2.63 A) &rst ixpk= 3533, nxpk= 25, iat=1765, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1767,1768,1769,1771,1772,1773, &end # # 0 AMB 25-2:3534 92 VAL MGX 4.50 (# 3534:25 Single Ambig) &rst ixpk= 3534, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1=1458,1459,1163,1164, igr2=1444,1445,1446,1448,1449,1450, &end # # 142 LEU MDY 114 VAL MGX 5.50 (# 3536:25 Unique 4.06, 6.56 A) &rst ixpk= 3536, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.99, r4=10.74, igr1=2219,2220,2221,2223,2224,2225, igr2=1767,1768,1769,1771,1772,1773, &end # # 0 AMB 25-2:3537 92 VAL MGX 5.50 (# 3537:25 Single Ambig) &rst ixpk= 3537, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3=11.22, r4=11.97, igr1=1505,1506,1507,1509,1510,1511,1505,1506,1507,1509, 1510,1511, igr2=1444,1445,1446,1448,1449,1450, &end # # 142 LEU MDX 114 VAL MGX 5.50 (# 3539:25 Unique 4.06, 6.56 A) &rst ixpk= 3539, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.99, r4=10.74, igr1=2219,2220,2221,2223,2224,2225, igr2=1767,1768,1769,1771,1772,1773, &end # # 43 VAL MGX 47 LEU MDX 5.50 (# 3540:25 Unique 2.02, 5.42 A) &rst ixpk= 3540, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.99, r4=10.74, igr1= 688, 689, 690, 692, 693, 694, igr2= 762, 763, 764, 766, 767, 768, &end # # 47 LEU HN 47 LEU MDX 5.50 (# 3541:25 Unique 4.12, 4.69 A) &rst ixpk= 3541, nxpk= 25, iat= 753, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2= 762, 763, 764, 766, 767, 768, &end # # 52 LEU MDX 75 ALA MB 5.50 (# 3547:25 Unique 4.26, 7.43 A) &rst ixpk= 3547, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.90, r4= 9.65, igr1= 834, 835, 836, 838, 839, 840, igr2=1189,1190,1191, &end # # 42 LEU HN 42 LEU MDY 5.50 (# 3548:25 Unique 3.35, 4.56 A) &rst ixpk= 3548, nxpk= 25, iat= 663, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2= 672, 673, 674, 676, 677, 678, &end # # 105 ASN HD2- 0 AMB 25-1:3549 5.50 (# 3549:25 Single Ambig) &rst ixpk= 3549, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.34, r4=10.09, igr1=1638,1639, igr2=2167,2168,2169,2171,2172,2173,2167,2168,2169,2171, 2172,2173, &end # # 107 ASN HD2- 0 AMB 25-1:3550 5.50 (# 3550:25 Single Ambig) &rst ixpk= 3550, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.34, r4=10.09, igr1=1668,1669, igr2=2167,2168,2169,2171,2172,2173,2167,2168,2169,2171, 2172,2173, &end # # 0 AMB 25-2:3552 133 LEU MDY 5.50 (# 3552:25 Single Ambig) &rst ixpk= 3552, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.34, r4=10.09, igr1=2100,2101,2100,2101, igr2=2070,2071,2072,2074,2075,2076, &end # # 133 LEU HB- 133 LEU MDY 2.80 (# 3553:25 Unique 2.12, 3.22 A) &rst ixpk= 3553, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=2065,2066, igr2=2070,2071,2072,2074,2075,2076, &end # # 144 TYR HB- 96 LEU MDY 3.50 (# 3556:25 Unique 2.50, 4.85 A) &rst ixpk= 3556, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2243,2244, igr2=1505,1506,1507,1509,1510,1511, &end # # 8 SER HA 54 VAL MGY 4.50 (# 3557:25 Unique 2.31, 3.72 A) &rst ixpk= 3557, nxpk= 25, iat= 136, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 874, 875, 876, 878, 879, 880, &end # # 103 THR HA 143 ALA MB 3.50 (# 3558:25 Unique 3.81, 4.37 A) &rst ixpk= 3558, nxpk= 25, iat=1603, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2233,2234,2235, &end # # 65 PHE HB+ 16 LEU MDX 4.50 (# 3562:25 Unique 2.85, 4.36 A) &rst ixpk= 3562, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1033,1034, igr2= 262, 263, 264, 266, 267, 268, &end # # 54 VAL MGY 16 LEU MDX 2.80 (# 3563:25 Unique 1.99, 4.69 A) &rst ixpk= 3563, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1= 874, 875, 876, 878, 879, 880, igr2= 262, 263, 264, 266, 267, 268, &end # # 86 GLY HA+ 90 VAL MGX 5.50 (# 3564:25 Unique 4.00, 6.73 A) &rst ixpk= 3564, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1351,1352, igr2=1409,1410,1411,1413,1414,1415, &end # # 104 THR MG2 106 VAL MGY 5.50 (# 3565:25 Unique 4.66, 6.89 A) &rst ixpk= 3565, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.90, r4= 9.65, igr1=1621,1622,1623, igr2=1649,1650,1651,1653,1654,1655, &end # # 0 AMB 25-2:3566 90 VAL MGX 3.50 (# 3566:25 Single Ambig) &rst ixpk= 3566, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=1383,1384,1383,1384, igr2=1409,1410,1411,1413,1414,1415, &end # # 107 ASN HN 106 VAL MGX 5.50 (# 3567:25 Unique 2.00, 3.94 A) &rst ixpk= 3567, nxpk= 25, iat=1659, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2=1649,1650,1651,1653,1654,1655, &end # # 0 AMB 25-2:3568 17 VAL MGY 4.50 (# 3568:25 Single Ambig) &rst ixpk= 3568, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 753, 682, igr2= 278, 279, 280, 282, 283, 284, &end # # 117 TYR HE 106 VAL MGX 5.50 (# 3569:25 Unique 4.14, 5.89 A) &rst ixpk= 3569, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1814,1819, igr2=1649,1650,1651,1653,1654,1655, &end # # 142 LEU MDY 0 AMB 25-1:3571 4.50 (# 3571:25 Single Ambig) &rst ixpk= 3571, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.18, r4= 9.93, igr1=2219,2220,2221,2223,2224,2225, igr2=1940,1941,1942,1944,1945,1946,1649,1650,1651,1653, 1654,1655, &end # # 140 LEU HB+ 106 VAL MGX 2.80 (# 3573:25 Unique 2.01, 5.07 A) &rst ixpk= 3573, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=2181,2182, igr2=1649,1650,1651,1653,1654,1655, &end # # 123 LYS HD- 125 THR MG2 3.50 (# 3574:25 Unique 2.15, 4.47 A) &rst ixpk= 3574, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1922,1923, igr2=1956,1957,1958, &end # # 91 LEU HN 87 VAL MGY 5.50 (# 3575:25 Unique 3.01, 5.27 A) &rst ixpk= 3575, nxpk= 25, iat=1419, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2=1362,1363,1364,1366,1367,1368, &end # # 56 VAL HN 87 VAL MGY 5.50 (# 3576:25 Unique 6.26, 7.63 A) &rst ixpk= 3576, nxpk= 25, iat= 894, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2=1362,1363,1364,1366,1367,1368, &end # # 0 AMB 25-2:3578 124 VAL MGY 5.50 (# 3578:25 Single Ambig) &rst ixpk= 3578, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1912,2229, igr2=1940,1941,1942,1944,1945,1946, &end # # 142 LEU HA 124 VAL MGY 5.50 (# 3579:25 Unique 3.77, 4.99 A) &rst ixpk= 3579, nxpk= 25, iat=2212, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2=1940,1941,1942,1944,1945,1946, &end # # 118 LYS HE- 124 VAL MGY 4.50 (# 3580:25 Unique 1.99, 4.28 A) &rst ixpk= 3580, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1838,1839, igr2=1940,1941,1942,1944,1945,1946, &end # # 142 LEU MDY 124 VAL MGY 5.50 (# 3581:25 Unique 2.00, 4.77 A) &rst ixpk= 3581, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.99, r4=10.74, igr1=2219,2220,2221,2223,2224,2225, igr2=1940,1941,1942,1944,1945,1946, &end # # 0 AMB 25-2:3582 31 LEU MDX 5.50 (# 3582:25 Single Ambig) &rst ixpk= 3582, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.34, r4=10.09, igr1= 547, 548, 472, 473, igr2= 497, 498, 499, 501, 502, 503, &end # # 28 HIS HB- 31 LEU MDX 5.50 (# 3583:25 Unique 2.00, 5.12 A) &rst ixpk= 3583, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1= 443, 444, igr2= 497, 498, 499, 501, 502, 503, &end # # 9 ARG HN 54 VAL MGX 5.50 (# 3584:25 Unique 4.34, 5.58 A) &rst ixpk= 3584, nxpk= 25, iat= 145, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2= 874, 875, 876, 878, 879, 880, &end # # 63 VAL HN 54 VAL MGX 5.50 (# 3585:25 Unique 4.90, 6.81 A) &rst ixpk= 3585, nxpk= 25, iat=1006, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2= 874, 875, 876, 878, 879, 880, &end # # 56 VAL HA 54 VAL MGX 5.50 (# 3586:25 Unique 5.95, 7.10 A) &rst ixpk= 3586, nxpk= 25, iat= 896, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2= 874, 875, 876, 878, 879, 880, &end # # 8 SER HB+ 54 VAL MGX 4.50 (# 3587:25 Unique 2.22, 4.11 A) &rst ixpk= 3587, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 138, 139, igr2= 874, 875, 876, 878, 879, 880, &end # # 56 VAL HA 63 VAL MGY 3.50 (# 3589:25 Unique 2.90, 4.60 A) &rst ixpk= 3589, nxpk= 25, iat= 896, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1012,1013,1014,1016,1017,1018, &end # # 83 ARG HB+ 27 THR MG2 5.50 (# 3590:25 Unique 6.31, 7.55 A) &rst ixpk= 3590, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1311,1312, igr2= 431, 432, 433, &end # # 112 GLN HG+ 27 THR MG2 5.50 (# 3591:25 Unique 2.70, 5.52 A) &rst ixpk= 3591, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1741,1742, igr2= 431, 432, 433, &end # # 112 GLN HG- 27 THR MG2 4.50 (# 3592:25 Unique 2.70, 5.52 A) &rst ixpk= 3592, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1741,1742, igr2= 431, 432, 433, &end # # 0 AMB 25-2:3593 120 VAL MGY 3.50 (# 3593:25 Single Ambig) &rst ixpk= 3593, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1900,1908,1885, igr2=1875,1876,1877,1879,1880,1881, &end # # 0 AMB 25-2:3594 130 VAL MGY 4.50 (# 3594:25 Single Ambig) &rst ixpk= 3594, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1=2013,2014,2091,2092, igr2=2027,2028,2029,2031,2032,2033, &end # # 0 AMB 25-2:3595 120 VAL MGY 5.50 (# 3595:25 Single Ambig) &rst ixpk= 3595, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3=11.22, r4=11.97, igr1=1505,1506,1507,1509,1510,1511,1505,1506,1507,1509, 1510,1511, igr2=1875,1876,1877,1879,1880,1881, &end # # 60 ASP HN 56 VAL MGY 5.50 (# 3596:25 Unique 4.58, 5.61 A) &rst ixpk= 3596, nxpk= 25, iat= 963, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2= 900, 901, 902, 904, 905, 906, &end # # 61 GLN HN 56 VAL MGY 5.50 (# 3598:25 Unique 3.93, 4.93 A) &rst ixpk= 3598, nxpk= 25, iat= 975, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2= 900, 901, 902, 904, 905, 906, &end # # 57 ASN HN 56 VAL MGY 3.50 (# 3599:25 Unique 3.91, 4.48 A) &rst ixpk= 3599, nxpk= 25, iat= 910, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 900, 901, 902, 904, 905, 906, &end # # 0 AMB 25-2:3600 43 VAL MGX 5.50 (# 3600:25 Single Ambig) &rst ixpk= 3600, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.90, r4= 9.65, igr1= 722,1224,1228, igr2= 688, 689, 690, 692, 693, 694, &end # # 46 PHE HD 43 VAL MGX 4.50 (# 3601:25 Unique 5.82, 7.97 A) &rst ixpk= 3601, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 741, 749, igr2= 688, 689, 690, 692, 693, 694, &end # # 20 TRP HZ2 43 VAL MGX 4.50 (# 3602:25 Unique 2.92, 4.88 A) &rst ixpk= 3602, nxpk= 25, iat= 330, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 688, 689, 690, 692, 693, 694, &end # # 20 TRP HH2 43 VAL MGX 5.50 (# 3603:25 Unique 3.26, 5.43 A) &rst ixpk= 3603, nxpk= 25, iat= 332, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2= 688, 689, 690, 692, 693, 694, &end # # 57 ASN HA 56 VAL MGY 4.50 (# 3604:25 Unique 4.21, 5.93 A) &rst ixpk= 3604, nxpk= 25, iat= 912, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 900, 901, 902, 904, 905, 906, &end # # 0 AMB 25-2:3605 43 VAL MGX 4.50 (# 3605:25 Single Ambig) &rst ixpk= 3605, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1= 737, 738, 345, 346, igr2= 688, 689, 690, 692, 693, 694, &end # # 0 AMB 25-2:3606 56 VAL MGY 2.80 (# 3606:25 Single Ambig) &rst ixpk= 3606, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1= 999,1000, 996, 997, igr2= 900, 901, 902, 904, 905, 906, &end # # 2 VAL HB 2 VAL MGY 2.80 (# 3607:25 Unique 2.22, 2.63 A) &rst ixpk= 3607, nxpk= 25, iat= 25, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2= 27, 28, 29, 31, 32, 33, &end # # 119 LYS HN 120 VAL MGX 4.50 (# 3608:25 Unique 4.11, 6.19 A) &rst ixpk= 3608, nxpk= 25, iat=1847, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1875,1876,1877,1879,1880,1881, &end # # 117 TYR HD 120 VAL MGX 5.50 (# 3609:25 Unique 4.56, 7.26 A) &rst ixpk= 3609, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1812,1821, igr2=1875,1876,1877,1879,1880,1881, &end # # 46 PHE HB+ 43 VAL MGY 5.50 (# 3610:25 Unique 4.60, 5.96 A) &rst ixpk= 3610, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1= 737, 738, igr2= 688, 689, 690, 692, 693, 694, &end # # 20 TRP HB- 43 VAL MGY 5.50 (# 3611:25 Unique 3.16, 4.89 A) &rst ixpk= 3611, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1= 321, 322, igr2= 688, 689, 690, 692, 693, 694, &end # # 0 AMB 25-2:3612 120 VAL MGX 5.50 (# 3612:25 Single Ambig) &rst ixpk= 3612, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.34, r4=10.09, igr1=1389,1390,1389,1390, igr2=1875,1876,1877,1879,1880,1881, &end # # 89 ARG HG+ 120 VAL MGY 2.80 (# 3613:25 Unique 3.15, 4.96 A) &rst ixpk= 3613, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1386,1387, igr2=1875,1876,1877,1879,1880,1881, &end # # 0 AMB 25-2:3614 82 VAL MGY 5.50 (# 3614:25 Single Ambig) &rst ixpk= 3614, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.90, r4= 9.65, igr1=1307, 919, 920, igr2=1297,1298,1299,1301,1302,1303, &end # # 64 GLY HA+ 55 ALA MB 3.50 (# 3615:25 Unique 2.94, 4.79 A) &rst ixpk= 3615, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1024,1025, igr2= 888, 889, 890, &end # # 64 GLY HA- 55 ALA MB 5.50 (# 3616:25 Unique 2.94, 4.79 A) &rst ixpk= 3616, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1024,1025, igr2= 888, 889, 890, &end # # 0 AMB 25-2:3617 0 AMB 25-1:3617 4.50 (# 3617:25 Double Ambig) &rst ixpk= 3617, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.93, r4= 8.68, igr1=1887,1888,2278,2279,1488, igr2=2287,2288,2289,1547,1548,1549, &end # # 23 SER HN 24 VAL MGX 5.50 (# 3618:25 Unique 3.68, 5.88 A) &rst ixpk= 3618, nxpk= 25, iat= 376, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2= 393, 394, 395, 397, 398, 399, &end # # 31 LEU MDX 24 VAL MGX 5.50 (# 3620:25 Unique 2.00, 5.06 A) &rst ixpk= 3620, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.99, r4=10.74, igr1= 497, 498, 499, 501, 502, 503, igr2= 393, 394, 395, 397, 398, 399, &end # # 116 PHE HN 113 ALA MB 4.50 (# 3621:25 Unique 5.05, 5.35 A) &rst ixpk= 3621, nxpk= 25, iat=1784, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1755,1756,1757, &end # # 117 TYR HE 113 ALA MB 4.50 (# 3622:25 Unique 2.70, 4.84 A) &rst ixpk= 3622, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1814,1819, igr2=1755,1756,1757, &end # # 0 AMB 25-2:3623 113 ALA MB 5.50 (# 3623:25 Single Ambig) &rst ixpk= 3623, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.93, r4= 8.68, igr1=1806,1779,1780, igr2=1755,1756,1757, &end # # 110 ASN HB- 113 ALA MB 4.50 (# 3624:25 Unique 2.01, 4.61 A) &rst ixpk= 3624, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1709,1710, igr2=1755,1756,1757, &end # # 101 GLU HN 99 ALA MB 3.50 (# 3625:25 Unique 3.66, 4.55 A) &rst ixpk= 3625, nxpk= 25, iat=1567, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1547,1548,1549, &end # # 0 AMB 25-2:3626 99 ALA MB 4.50 (# 3626:25 Single Ambig) &rst ixpk= 3626, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1528,1563, igr2=1547,1548,1549, &end # # 68 LEU MDX 95 ALA MB 2.80 (# 3627:25 Unique 1.99, 3.90 A) &rst ixpk= 3627, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1=1094,1095,1096,1098,1099,1100, igr2=1490,1491,1492, &end # # 98 MET HN 95 ALA MB 5.50 (# 3628:25 Unique 5.11, 5.53 A) &rst ixpk= 3628, nxpk= 25, iat=1526, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr2=1490,1491,1492, &end # # 0 AMB 25-2:3629 95 ALA MB 5.50 (# 3629:25 Single Ambig) &rst ixpk= 3629, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1543,1139, igr2=1490,1491,1492, &end # # 57 ASN HN 63 VAL MGX 5.50 (# 3630:25 Unique 3.22, 4.95 A) &rst ixpk= 3630, nxpk= 25, iat= 910, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2=1012,1013,1014,1016,1017,1018, &end # # 3 ILE HN 3 ILE MG2 5.50 (# 3631:25 Unique 4.55, 4.75 A) &rst ixpk= 3631, nxpk= 25, iat= 37, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr2= 43, 44, 45, &end # # 55 ALA HA 3 ILE MG2 4.50 (# 3632:25 Unique 4.33, 4.80 A) &rst ixpk= 3632, nxpk= 25, iat= 886, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 43, 44, 45, &end # # 4 SER HA 3 ILE MG2 5.50 (# 3633:25 Unique 3.52, 4.51 A) &rst ixpk= 3633, nxpk= 25, iat= 58, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr2= 43, 44, 45, &end # # 57 ASN HB- 63 VAL MGX 5.50 (# 3634:25 Unique 3.18, 5.22 A) &rst ixpk= 3634, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1= 914, 915, igr2=1012,1013,1014,1016,1017,1018, &end # # 46 PHE HD 50 ALA MB 4.50 (# 3635:25 Unique 2.70, 5.69 A) &rst ixpk= 3635, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 741, 749, igr2= 805, 806, 807, &end # # 51 PRO HA 50 ALA MB 5.50 (# 3636:25 Unique 4.89, 5.56 A) &rst ixpk= 3636, nxpk= 25, iat= 821, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr2= 805, 806, 807, &end # # 0 AMB 25-2:3637 56 VAL MGX 4.50 (# 3637:25 Single Ambig) &rst ixpk= 3637, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1= 96, 97, 96, 97, igr2= 900, 901, 902, 904, 905, 906, &end # # 53 TRP HE1 66 MET ME 5.50 (# 3639:25 Unique 3.59, 4.53 A) &rst ixpk= 3639, nxpk= 25, iat= 854, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr2=1060,1061,1062, &end # # 5 ILE MD1 66 MET ME 5.50 (# 3641:25 Unique 5.13, 6.69 A) &rst ixpk= 3641, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.93, r4= 8.68, igr1= 80, 81, 82, igr2=1060,1061,1062, &end # # 91 LEU MDY 66 MET ME 5.50 (# 3642:25 Unique 3.35, 6.45 A) &rst ixpk= 3642, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.90, r4= 9.65, igr1=1428,1429,1430,1432,1433,1434, igr2=1060,1061,1062, &end # # 78 ILE MD1 78 ILE MG2 2.80 (# 3643:25 Unique 2.14, 3.56 A) &rst ixpk= 3643, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.04, r4= 4.79, igr1=1247,1248,1249, igr2=1240,1241,1242, &end # # 136 PRO HA 130 VAL MGX 5.50 (# 3644:25 Unique 2.91, 5.13 A) &rst ixpk= 3644, nxpk= 25, iat=2119, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2=2027,2028,2029,2031,2032,2033, &end # # 104 THR HA 104 THR MG2 4.50 (# 3647:25 Unique 3.54, 3.90 A) &rst ixpk= 3647, nxpk= 25, iat=1617, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1621,1622,1623, &end # # 73 MET HA 73 MET ME 5.50 (# 3648:25 Unique 5.10, 5.64 A) &rst ixpk= 3648, nxpk= 25, iat=1158, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr2=1167,1168,1169, &end # # 73 MET HG- 73 MET ME 2.80 (# 3649:25 Unique 2.30, 3.50 A) &rst ixpk= 3649, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1163,1164, igr2=1167,1168,1169, &end # # 20 TRP HA 19 ILE MG2 5.50 (# 3651:25 Unique 3.09, 4.12 A) &rst ixpk= 3651, nxpk= 25, iat= 319, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr2= 304, 305, 306, &end # # 79 ASP HA 19 ILE MD1 5.50 (# 3652:25 Unique 5.85, 6.39 A) &rst ixpk= 3652, nxpk= 25, iat=1255, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr2= 311, 312, 313, &end # # 62 PRO HA 19 ILE MD1 5.50 (# 3653:25 Unique 4.26, 5.10 A) &rst ixpk= 3653, nxpk= 25, iat=1002, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr2= 311, 312, 313, &end # # 76 LEU HA 78 ILE MD1 5.50 (# 3654:25 Unique 5.96, 6.82 A) &rst ixpk= 3654, nxpk= 25, iat=1197, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr2=1247,1248,1249, &end # # 0 AMB 25-2:3655 5 ILE MD1 5.50 (# 3655:25 Single Ambig) &rst ixpk= 3655, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1469,1022, igr2= 80, 81, 82, &end # # 2 VAL MGY 2 VAL HA 2.80 (# 3657:25 Unique 2.23, 3.17 A) &rst ixpk= 3657, nxpk= 25, iat= -1, 23, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 27, 28, 29, 31, 32, 33, &end # # 0 AMB 25-2:3658 0 AMB 25-1:3658 2.80 (# 3658:25 Double Ambig) &rst ixpk= 3658, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1= 27, 28, 29, 31, 32, 33, 900, 901, 902, 904, 905, 906, igr2= 25, 999,1000, &end # # 45 SER HB+ 45 SER HA 2.80 (# 3659:25 Unique 2.52, 2.79 A) &rst ixpk= 3659, nxpk= 25, iat= -1, 724, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 726, 727, &end # # 0 AMB 25-2:3660 0 AMB 25-1:3660 2.80 (# 3660:25 Double Ambig) &rst ixpk= 3660, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 245, 246, 609, 610, 606, 607, igr2= 240, 604, &end # # 17 VAL HB 14 GLU HA 2.80 (# 3661:25 Unique 2.81, 2.82 A) &rst ixpk= 3661, nxpk= 25, iat= 276, 225, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 22 ARG HB+ 22 ARG HA 2.80 (# 3662:25 Unique 2.26, 2.72 A) &rst ixpk= 3662, nxpk= 25, iat= -1, 354, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 356, 357, &end # # 38 GLU HG+ 38 GLU HA 2.80 (# 3663:25 Unique 2.32, 2.98 A) &rst ixpk= 3663, nxpk= 25, iat= -1, 604, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 609, 610, &end # # 56 VAL MGX 56 VAL HA 3.50 (# 3664:25 Unique 2.23, 3.45 A) &rst ixpk= 3664, nxpk= 25, iat= -1, 896, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 900, 901, 902, 904, 905, 906, &end # # 38 GLU HB- 35 TYR HA 2.80 (# 3665:25 Unique 2.58, 3.57 A) &rst ixpk= 3665, nxpk= 25, iat= -1, 545, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 606, 607, &end # # 98 MET HB- 95 ALA HA 3.50 (# 3666:25 Unique 3.63, 4.47 A) &rst ixpk= 3666, nxpk= 25, iat= -1,1488, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1530,1531, &end # # 52 LEU HG 52 LEU HA 4.50 (# 3668:25 Unique 3.67, 3.67 A) &rst ixpk= 3668, nxpk= 25, iat= 832, 827, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 48 PRO HA 13 GLY HA- 2.80 (# 3669:25 Unique 1.94, 2.43 A) &rst ixpk= 3669, nxpk= 25, iat= 782, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 218, 219, &end # # 94 HIS HN 93 GLU HB- 3.50 (# 3670:25 Unique 2.74, 3.09 A) &rst ixpk= 3670, nxpk= 25, iat=1469, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1458,1459, &end # # 38 GLU HN 37 THR MG2 3.50 (# 3672:25 Unique 2.56, 3.55 A) &rst ixpk= 3672, nxpk= 25, iat= 602, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 594, 595, 596, &end # # 90 VAL HN 90 VAL MGY 2.80 (# 3673:25 Unique 1.94, 3.73 A) &rst ixpk= 3673, nxpk= 25, iat=1403, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1409,1410,1411,1413,1414,1415, &end # # 82 VAL HN 82 VAL MGX 2.80 (# 3674:25 Unique 1.94, 3.26 A) &rst ixpk= 3674, nxpk= 25, iat=1291, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1297,1298,1299,1301,1302,1303, &end # # 57 ASN HN 63 VAL MGY 3.50 (# 3675:25 Unique 3.22, 4.95 A) &rst ixpk= 3675, nxpk= 25, iat= 910, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1012,1013,1014,1016,1017,1018, &end # # 114 VAL HN 114 VAL MGY 2.80 (# 3676:25 Unique 2.02, 3.76 A) &rst ixpk= 3676, nxpk= 25, iat=1761, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1767,1768,1769,1771,1772,1773, &end # # 105 ASN HN 104 THR MG2 4.50 (# 3677:25 Unique 2.69, 3.91 A) &rst ixpk= 3677, nxpk= 25, iat=1629, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1621,1622,1623, &end # # 117 TYR HD 0 AMB 25-1:3679 4.50 (# 3679:25 Single Ambig) &rst ixpk= 3679, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1812,1821, igr2=1808,1809,1808,1809, &end # # 127 ARG HB+ 127 ARG HD- 3.50 (# 3681:25 Unique 2.38, 3.01 A) &rst ixpk= 3681, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1975,1976, igr2=1981,1982, &end # # 123 LYS HG- 123 LYS HE- 3.50 (# 3682:25 Unique 2.11, 3.12 A) &rst ixpk= 3682, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1919,1920, igr2=1925,1926, &end # # 0 AMB 25-2:3683 0 AMB 25-1:3683 2.80 (# 3683:25 Double Ambig) &rst ixpk= 3683, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.44, r4= 5.19, igr1=1919,1920,1919,1920, igr2=1916,1917,1916,1917, &end # # 82 VAL MGY 82 VAL HB 2.80 (# 3685:25 Unique 2.22, 2.63 A) &rst ixpk= 3685, nxpk= 25, iat= -1,1295, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1297,1298,1299,1301,1302,1303, &end # # 142 LEU HB- 124 VAL MGY 2.80 (# 3689:25 Unique 3.00, 5.65 A) &rst ixpk= 3689, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=2214,2215, igr2=1940,1941,1942,1944,1945,1946, &end # # 17 VAL HA 43 VAL MGY 2.80 (# 3690:25 Unique 2.99, 5.11 A) &rst ixpk= 3690, nxpk= 25, iat= 274, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2= 688, 689, 690, 692, 693, 694, &end # # 102 LEU HA 99 ALA MB 2.80 (# 3693:25 Unique 3.05, 4.00 A) &rst ixpk= 3693, nxpk= 25, iat=1584, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2=1547,1548,1549, &end # # 71 GLN HG+ 99 ALA MB 3.50 (# 3694:25 Unique 1.96, 3.36 A) &rst ixpk= 3694, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1129,1130, igr2=1547,1548,1549, &end # # 82 VAL MGY 1 MET ME 2.80 (# 3696:25 Unique 2.02, 5.01 A) &rst ixpk= 3696, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1=1297,1298,1299,1301,1302,1303, igr2= 15, 16, 17, &end # # 19 ILE HG1+ 19 ILE MG2 4.50 (# 3697:25 Unique 2.21, 3.31 A) &rst ixpk= 3697, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 308, 309, igr2= 304, 305, 306, &end # # 98 MET HB- 98 MET ME 2.80 (# 3698:25 Unique 2.05, 3.35 A) &rst ixpk= 3698, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1530,1531, igr2=1537,1538,1539, &end # # 5 ILE HG1- 5 ILE MD1 2.80 (# 3699:25 Unique 2.20, 2.62 A) &rst ixpk= 3699, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 77, 78, igr2= 80, 81, 82, &end # # 91 LEU MDX 5 ILE MD1 2.80 (# 3700:25 Unique 1.99, 4.54 A) &rst ixpk= 3700, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1=1428,1429,1430,1432,1433,1434, igr2= 80, 81, 82, &end # # 30 PHE HD 30 PHE HB- 3.50 (# 3701:25 Unique 2.29, 3.04 A) &rst ixpk= 3701, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 476, 484, igr2= 472, 473, &end # # 38 GLU HN 37 THR HB 2.80 (# 3702:25 Unique 2.43, 2.57 A) &rst ixpk= 3702, nxpk= 25, iat= 602, 592, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 104 THR HN 104 THR HA 2.80 (# 3703:25 Unique 2.93, 2.94 A) &rst ixpk= 3703, nxpk= 25, iat=1615,1617, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 132 ASP HB- 132 ASP HA 2.80 (# 3704:25 Unique 2.34, 2.74 A) &rst ixpk= 3704, nxpk= 25, iat= -1,2051, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=2053,2054, &end # # 0 AMB 25-2:3708 55 ALA HA 2.80 (# 3708:25 Single Ambig) &rst ixpk= 3708, nxpk= 25, iat= -1, 886, r1= 0.00, r2= 1.80, r3= 4.04, r4= 4.79, igr1=1428,1429,1430,1432,1433,1434, 43, 44, 45, &end # # 59 ARG HB+ 59 ARG HD+ 2.80 (# 3709:25 Unique 2.17, 3.03 A) &rst ixpk= 3709, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 943, 944, igr2= 949, 950, &end # # 0 AMB 25-2:3713 26 ALA MB 2.80 (# 3713:25 Single Ambig) &rst ixpk= 3713, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1269,1270,1269,1270, igr2= 419, 420, 421, &end # # 22 ARG HG+ 22 ARG HA 3.50 (# 3714:25 Unique 2.29, 3.15 A) &rst ixpk= 3714, nxpk= 25, iat= -1, 354, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 359, 360, &end # # 117 TYR HA 120 VAL MGY 3.50 (# 3715:25 Unique 2.27, 4.69 A) &rst ixpk= 3715, nxpk= 25, iat=1806, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1875,1876,1877,1879,1880,1881, &end # # 3 ILE HB 3 ILE HG1+ 3.50 (# 3716:25 Unique 2.42, 2.46 A) &rst ixpk= 3716, nxpk= 25, iat= 41, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 47, 48, &end # # 0 AMB 25-2:3717 3 ILE HB 3.50 (# 3717:25 Single Ambig) &rst ixpk= 3717, nxpk= 25, iat= -1, 41, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 50, 51, 52,1362,1363,1364,1366,1367,1368, &end # # 4 SER HN 3 ILE HA 2.80 (# 3718:25 Unique 2.31, 2.32 A) &rst ixpk= 3718, nxpk= 25, iat= 56, 39, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 3 ILE HN 3 ILE HA 4.50 (# 3719:25 Unique 2.94, 2.94 A) &rst ixpk= 3719, nxpk= 25, iat= 37, 39, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 4 SER HN 3 ILE MD1 5.50 (# 3720:25 Unique 3.65, 4.65 A) &rst ixpk= 3720, nxpk= 25, iat= 56, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr2= 50, 51, 52, &end # # 3 ILE HN 3 ILE MD1 5.50 (# 3721:25 Unique 4.16, 4.61 A) &rst ixpk= 3721, nxpk= 25, iat= 37, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr2= 50, 51, 52, &end # # 0 AMB 25-2:3722 3 ILE MG2 2.80 (# 3722:25 Single Ambig) &rst ixpk= 3722, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.85, r4= 5.60, igr1= 50, 51, 52,1362,1363,1364,1366,1367,1368, igr2= 43, 44, 45, &end # # 3 ILE HG1+ 3 ILE MG2 2.80 (# 3723:25 Unique 2.42, 3.51 A) &rst ixpk= 3723, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 47, 48, igr2= 43, 44, 45, &end # # 91 LEU HN 5 ILE MD1 7.00 (# 3724:25 Unique 4.14, 5.09 A) &rst ixpk= 3724, nxpk= 25, iat=1419, -1, r1= 0.00, r2= 1.80, r3= 8.41, r4= 9.16, igr2= 80, 81, 82, &end # # 90 VAL HB 5 ILE MD1 5.50 (# 3725:25 Unique 4.20, 5.01 A) &rst ixpk= 3725, nxpk= 25, iat=1407, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr2= 80, 81, 82, &end # # 0 AMB 25-2:3726 6 ARG HA 4.50 (# 3726:25 Single Ambig) &rst ixpk= 3726, nxpk= 25, iat= -1, 88, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 96, 97, 96, 97, &end # # 7 ARG HN 0 AMB 25-1:3729 5.50 (# 3729:25 Single Ambig) &rst ixpk= 3729, nxpk= 25, iat= 110, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr2= 96, 97, 96, 97, &end # # 6 ARG HE 6 ARG HG- 5.50 (# 3730:25 Unique 2.31, 3.06 A) &rst ixpk= 3730, nxpk= 25, iat= 99, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 93, 94, &end # # 6 ARG HA 6 ARG HG+ 7.00 (# 3731:25 Unique 3.56, 3.77 A) &rst ixpk= 3731, nxpk= 25, iat= 88, -1, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr2= 93, 94, &end # # 6 ARG HA 6 ARG HG- 7.00 (# 3732:25 Unique 3.56, 3.77 A) &rst ixpk= 3732, nxpk= 25, iat= 88, -1, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr2= 93, 94, &end # # 6 ARG HG- 6 ARG HB+ 3.50 (# 3733:25 Unique 2.21, 2.71 A) &rst ixpk= 3733, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 93, 94, igr2= 90, 91, &end # # 7 ARG HG+ 7 ARG HA 2.80 (# 3734:25 Unique 2.64, 3.22 A) &rst ixpk= 3734, nxpk= 25, iat= -1, 112, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 117, 118, &end # # 7 ARG HG- 7 ARG HA 2.80 (# 3735:25 Unique 2.64, 3.22 A) &rst ixpk= 3735, nxpk= 25, iat= -1, 112, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 117, 118, &end # # 7 ARG HA 7 ARG HB- 3.50 (# 3736:25 Unique 2.43, 2.73 A) &rst ixpk= 3736, nxpk= 25, iat= 112, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 114, 115, &end # # 7 ARG HD- 7 ARG HG+ 2.80 (# 3737:25 Unique 2.22, 2.62 A) &rst ixpk= 3737, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 120, 121, igr2= 117, 118, &end # # 7 ARG HN 7 ARG HD- 5.50 (# 3738:25 Unique 4.64, 4.80 A) &rst ixpk= 3738, nxpk= 25, iat= 110, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 120, 121, &end # # 0 AMB 25-2:3739 0 AMB 25-1:3739 7.00 (# 3739:25 Double Ambig) &rst ixpk= 3739, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3=11.11, r4=11.86, igr1= 829, 830, 757, 758, igr2= 138, 139, 138, 139, &end # # 52 LEU MDY 8 SER HB- 5.50 (# 3740:25 Unique 1.99, 4.61 A) &rst ixpk= 3740, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1= 834, 835, 836, 838, 839, 840, igr2= 138, 139, &end # # 52 LEU MDY 8 SER HB+ 7.00 (# 3741:25 Unique 1.99, 4.61 A) &rst ixpk= 3741, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3=10.59, r4=11.34, igr1= 834, 835, 836, 838, 839, 840, igr2= 138, 139, &end # # 9 ARG HD- 0 AMB 25-1:3742 2.80 (# 3742:25 Single Ambig) &rst ixpk= 3742, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1= 155, 156, igr2= 152, 153, 152, 153, &end # # 0 AMB 25-2:3743 0 AMB 25-1:3743 2.80 (# 3743:25 Double Ambig) &rst ixpk= 3743, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.44, r4= 5.19, igr1= 155, 156, 155, 156, igr2= 152, 153, 152, 153, &end # # 9 ARG HN 9 ARG HD+ 7.00 (# 3744:25 Unique 4.22, 4.93 A) &rst ixpk= 3744, nxpk= 25, iat= 145, -1, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr2= 155, 156, &end # # 9 ARG HN 9 ARG HD- 5.50 (# 3745:25 Unique 4.22, 4.93 A) &rst ixpk= 3745, nxpk= 25, iat= 145, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 155, 156, &end # # 11 GLU HN 10 HIS HB+ 7.00 (# 3746:25 Unique 3.03, 4.03 A) &rst ixpk= 3746, nxpk= 25, iat= 186, -1, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr2= 173, 174, &end # # 11 GLU HN 10 HIS HB- 7.00 (# 3747:25 Unique 3.03, 4.03 A) &rst ixpk= 3747, nxpk= 25, iat= 186, -1, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr2= 173, 174, &end # # 12 GLU HN 10 HIS HA 7.00 (# 3748:25 Unique 4.51, 4.60 A) &rst ixpk= 3748, nxpk= 25, iat= 201, 171, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 13 GLY HN 10 HIS HA 5.50 (# 3749:25 Unique 4.13, 4.24 A) &rst ixpk= 3749, nxpk= 25, iat= 216, 171, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 13 GLY HA- 10 HIS HA 5.50 (# 3751:25 Unique 4.61, 5.22 A) &rst ixpk= 3751, nxpk= 25, iat= -1, 171, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 218, 219, &end # # 12 GLU HN 9 ARG HB- 7.00 (# 3752:25 Unique 2.00, 2.65 A) &rst ixpk= 3752, nxpk= 25, iat= 201, -1, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr2= 149, 150, &end # # 12 GLU HN 9 ARG HB+ 7.00 (# 3753:25 Unique 2.00, 2.65 A) &rst ixpk= 3753, nxpk= 25, iat= 201, -1, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr2= 149, 150, &end # # 9 ARG HN 12 GLU HB+ 5.50 (# 3754:25 Unique 1.94, 4.26 A) &rst ixpk= 3754, nxpk= 25, iat= 145, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 205, 206, &end # # 12 GLU HN 13 GLY HA+ 5.50 (# 3755:25 Unique 4.77, 4.86 A) &rst ixpk= 3755, nxpk= 25, iat= 201, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 218, 219, &end # # 16 LEU HN 13 GLY HA+ 5.50 (# 3756:25 Unique 3.27, 3.90 A) &rst ixpk= 3756, nxpk= 25, iat= 253, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 218, 219, &end # # 0 AMB 25-2:3758 13 GLY HA- 5.50 (# 3758:25 Single Ambig) &rst ixpk= 3758, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.78, r4= 8.53, igr1= 776, 777, 149, 150, igr2= 218, 219, &end # # 47 LEU MDY 13 GLY HA+ 7.00 (# 3759:25 Unique 5.38, 6.78 A) &rst ixpk= 3759, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3=10.59, r4=11.34, igr1= 762, 763, 764, 766, 767, 768, igr2= 218, 219, &end # # 58 GLU HN 58 GLU HG- 4.50 (# 3760:25 Unique 4.29, 4.43 A) &rst ixpk= 3760, nxpk= 25, iat= 924, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 931, 932, &end # # 12 GLU HA 15 GLU HG+ 5.50 (# 3761:25 Unique 3.48, 4.42 A) &rst ixpk= 3761, nxpk= 25, iat= 203, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 245, 246, &end # # 12 GLU HA 15 GLU HG- 7.00 (# 3762:25 Unique 3.48, 4.42 A) &rst ixpk= 3762, nxpk= 25, iat= 203, -1, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr2= 245, 246, &end # # 0 AMB 25-2:3763 0 AMB 25-1:3763 5.50 (# 3763:25 Double Ambig) &rst ixpk= 3763, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3=10.49, r4=11.24, igr1= 262, 263, 264, 266, 267, 268, 262, 263, 264, 266, 267, 268, igr2= 245, 246, 245, 246, &end # # 142 LEU MDX 0 AMB 25-1:3764 5.50 (# 3764:25 Single Ambig) &rst ixpk= 3764, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.34, r4=10.09, igr1=2219,2220,2221,2223,2224,2225, igr2=1808,1809,1808,1809, &end # # 0 AMB 25-2:3765 15 GLU HG- 5.50 (# 3765:25 Single Ambig) &rst ixpk= 3765, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.34, r4=10.09, igr1= 262, 263, 264, 266, 267, 268, 262, 263, 264, 266, 267, 268, igr2= 245, 246, &end # # 0 AMB 25-2:3766 0 AMB 25-1:3766 5.50 (# 3766:25 Double Ambig) &rst ixpk= 3766, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3=10.49, r4=11.24, igr1= 262, 263, 264, 266, 267, 268, 262, 263, 264, 266, 267, 268, igr2= 242, 243, 242, 243, &end # # 16 LEU MDX 15 GLU HB- 4.50 (# 3767:25 Unique 2.51, 5.23 A) &rst ixpk= 3767, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 262, 263, 264, 266, 267, 268, igr2= 242, 243, &end # # 17 VAL HN 16 LEU HB- 5.50 (# 3768:25 Unique 2.36, 3.07 A) &rst ixpk= 3768, nxpk= 25, iat= 272, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 257, 258, &end # # 17 VAL HN 16 LEU HB+ 3.50 (# 3769:25 Unique 2.36, 3.07 A) &rst ixpk= 3769, nxpk= 25, iat= 272, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 257, 258, &end # # 0 AMB 25-2:3771 16 LEU MDX 5.50 (# 3771:25 Single Ambig) &rst ixpk= 3771, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1= 884, 317, igr2= 262, 263, 264, 266, 267, 268, &end # # 17 VAL HN 17 VAL MGY 3.50 (# 3772:25 Unique 2.01, 3.77 A) &rst ixpk= 3772, nxpk= 25, iat= 272, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 278, 279, 280, 282, 283, 284, &end # # 17 VAL HA 17 VAL HB 3.50 (# 3773:25 Unique 3.02, 3.02 A) &rst ixpk= 3773, nxpk= 25, iat= 274, 276, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 25-2:3774 18 ALA HA 5.50 (# 3774:25 Single Ambig) &rst ixpk= 3774, nxpk= 25, iat= -1, 290, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 276, 302, 643, 644, &end # # 22 ARG HD- 19 ILE HA 7.00 (# 3775:25 Unique 3.21, 4.80 A) &rst ixpk= 3775, nxpk= 25, iat= -1, 300, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr1= 362, 363, &end # # 19 ILE HB 19 ILE HG1- 4.50 (# 3779:25 Unique 2.68, 2.84 A) &rst ixpk= 3779, nxpk= 25, iat= 302, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 308, 309, &end # # 0 AMB 25-2:3781 20 TRP HB- 4.50 (# 3781:25 Single Ambig) &rst ixpk= 3781, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1= 762, 763, 764, 766, 767, 768, 762, 763, 764, 766, 767, 768, igr2= 321, 322, &end # # 21 CYS HN 20 TRP HA 5.50 (# 3782:25 Unique 3.51, 3.52 A) &rst ixpk= 3782, nxpk= 25, iat= 341, 319, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 23 SER HN 20 TRP HA 7.00 (# 3783:25 Unique 3.21, 3.52 A) &rst ixpk= 3783, nxpk= 25, iat= 376, 319, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 18 ALA HA 21 CYS HA 5.50 (# 3784:25 Unique 5.47, 5.52 A) &rst ixpk= 3784, nxpk= 25, iat= 290, 343, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 22 ARG HN 22 ARG HB+ 5.50 (# 3785:25 Unique 2.18, 2.97 A) &rst ixpk= 3785, nxpk= 25, iat= 352, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 356, 357, &end # # 22 ARG HN 22 ARG HB- 5.50 (# 3786:25 Unique 2.18, 2.97 A) &rst ixpk= 3786, nxpk= 25, iat= 352, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 356, 357, &end # # 22 ARG HN 22 ARG HG- 5.50 (# 3787:25 Unique 2.33, 3.15 A) &rst ixpk= 3787, nxpk= 25, iat= 352, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 359, 360, &end # # 22 ARG HD- 22 ARG HG- 2.80 (# 3788:25 Unique 2.26, 2.61 A) &rst ixpk= 3788, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 362, 363, igr2= 359, 360, &end # # 22 ARG HN 22 ARG HG+ 3.50 (# 3789:25 Unique 2.33, 3.15 A) &rst ixpk= 3789, nxpk= 25, iat= 352, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 359, 360, &end # # 22 ARG HA 22 ARG HG+ 3.50 (# 3790:25 Unique 2.29, 3.15 A) &rst ixpk= 3790, nxpk= 25, iat= 354, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 359, 360, &end # # 22 ARG HA 22 ARG HG- 3.50 (# 3791:25 Unique 2.29, 3.15 A) &rst ixpk= 3791, nxpk= 25, iat= 354, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 359, 360, &end # # 30 PHE HD 30 PHE HB+ 5.50 (# 3792:25 Unique 2.29, 3.04 A) &rst ixpk= 3792, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 476, 484, igr2= 472, 473, &end # # 31 LEU HB+ 31 LEU HA 2.80 (# 3793:25 Unique 2.58, 2.82 A) &rst ixpk= 3793, nxpk= 25, iat= -1, 490, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 492, 493, &end # # 35 TYR HD 31 LEU MDY 5.50 (# 3794:25 Unique 1.99, 6.07 A) &rst ixpk= 3794, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1= 551, 560, igr2= 497, 498, 499, 501, 502, 503, &end # # 109 GLN HE2- 31 LEU MDY 7.00 (# 3795:25 Unique 1.96, 4.98 A) &rst ixpk= 3795, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3=10.59, r4=11.34, igr1=1700,1701, igr2= 497, 498, 499, 501, 502, 503, &end # # 28 HIS HB+ 31 LEU MDX 5.50 (# 3798:25 Unique 2.00, 5.12 A) &rst ixpk= 3798, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1= 443, 444, igr2= 497, 498, 499, 501, 502, 503, &end # # 36 ARG HB+ 31 LEU MDY 5.50 (# 3800:25 Unique 3.20, 6.22 A) &rst ixpk= 3800, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1= 568, 569, igr2= 497, 498, 499, 501, 502, 503, &end # # 31 LEU HB+ 31 LEU MDY 2.80 (# 3801:25 Unique 2.00, 3.24 A) &rst ixpk= 3801, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 492, 493, igr2= 497, 498, 499, 501, 502, 503, &end # # 1 MET HB- 1 MET HA 3.50 (# 3802:25 Unique 2.37, 2.67 A) &rst ixpk= 3802, nxpk= 25, iat= -1, 6, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 8, 9, &end # # 3 ILE HG1+ 1 MET HG+ 7.00 (# 3803:25 Unique 2.97, 4.62 A) &rst ixpk= 3803, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.82, r4= 9.57, igr1= 47, 48, igr2= 11, 12, &end # # 3 ILE HG1- 1 MET HG+ 7.00 (# 3804:25 Unique 2.97, 4.62 A) &rst ixpk= 3804, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.82, r4= 9.57, igr1= 47, 48, igr2= 11, 12, &end # # 36 ARG HN 33 ALA MB 7.00 (# 3805:25 Unique 4.79, 5.37 A) &rst ixpk= 3805, nxpk= 25, iat= 564, -1, r1= 0.00, r2= 1.80, r3= 8.41, r4= 9.16, igr2= 522, 523, 524, &end # # 0 AMB 25-2:3806 34 GLU HA 3.50 (# 3806:25 Single Ambig) &rst ixpk= 3806, nxpk= 25, iat= -1, 530, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 588, 543, &end # # 0 AMB 25-2:3807 0 AMB 25-1:3807 2.80 (# 3807:25 Double Ambig) &rst ixpk= 3807, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1= 577, 543,1469, 588, igr2= 568, 569, 532, 533,1458,1459, &end # # 38 GLU HN 37 THR HA 4.50 (# 3814:25 Unique 3.55, 3.56 A) &rst ixpk= 3814, nxpk= 25, iat= 602, 590, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 41 ASP HN 37 THR MG2 7.00 (# 3815:25 Unique 4.37, 5.39 A) &rst ixpk= 3815, nxpk= 25, iat= 651, -1, r1= 0.00, r2= 1.80, r3= 8.41, r4= 9.16, igr2= 594, 595, 596, &end # # 76 LEU HA 91 LEU MDX 7.00 (# 3816:25 Unique 4.61, 6.08 A) &rst ixpk= 3816, nxpk= 25, iat=1197, -1, r1= 0.00, r2= 1.80, r3= 9.44, r4=10.19, igr2=1428,1429,1430,1432,1433,1434, &end # # 66 MET HN 91 LEU MDX 7.00 (# 3817:25 Unique 3.18, 4.60 A) &rst ixpk= 3817, nxpk= 25, iat=1049, -1, r1= 0.00, r2= 1.80, r3= 9.44, r4=10.19, igr2=1428,1429,1430,1432,1433,1434, &end # # 40 GLU HN 39 LEU MDY 7.00 (# 3818:25 Unique 4.15, 5.53 A) &rst ixpk= 3818, nxpk= 25, iat= 636, -1, r1= 0.00, r2= 1.80, r3= 9.44, r4=10.19, igr2= 626, 627, 628, 630, 631, 632, &end # # 19 ILE MD1 16 LEU HA 2.80 (# 3819:25 Unique 2.00, 2.76 A) &rst ixpk= 3819, nxpk= 25, iat= -1, 255, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 311, 312, 313, &end # # 42 LEU MDY 42 LEU HG 2.80 (# 3820:25 Unique 2.23, 2.63 A) &rst ixpk= 3820, nxpk= 25, iat= -1, 670, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 672, 673, 674, 676, 677, 678, &end # # 139 LEU HB- 0 AMB 25-1:3821 2.80 (# 3821:25 Single Ambig) &rst ixpk= 3821, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1=2162,2163, igr2=2167,2168,2169,2171,2172,2173,2167,2168,2169,2171, 2172,2173, &end # # 0 AMB 25-2:3822 43 VAL MGY 5.50 (# 3822:25 Single Ambig) &rst ixpk= 3822, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.90, r4= 9.65, igr1= 722,1224,1228, igr2= 688, 689, 690, 692, 693, 694, &end # # 0 AMB 25-2:3825 43 VAL MGY 7.00 (# 3825:25 Single Ambig) &rst ixpk= 3825, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3=13.61, r4=14.36, igr1= 276, 643, 644, 643, 644, 640, 641, 640, 641, igr2= 688, 689, 690, 692, 693, 694, &end # # 46 PHE HN 43 VAL MGY 7.00 (# 3826:25 Unique 4.47, 5.98 A) &rst ixpk= 3826, nxpk= 25, iat= 733, -1, r1= 0.00, r2= 1.80, r3= 9.44, r4=10.19, igr2= 688, 689, 690, 692, 693, 694, &end # # 0 AMB 25-2:3827 43 VAL MGY 7.00 (# 3827:25 Single Ambig) &rst ixpk= 3827, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3=10.59, r4=11.34, igr1= 663, 651, igr2= 688, 689, 690, 692, 693, 694, &end # # 44 ARG HA 43 VAL HB 7.00 (# 3828:25 Unique 4.27, 4.30 A) &rst ixpk= 3828, nxpk= 25, iat= 700, 686, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 42 LEU HG 43 VAL HA 5.50 (# 3829:25 Unique 3.63, 3.64 A) &rst ixpk= 3829, nxpk= 25, iat= 670, 684, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 46 PHE HN 44 ARG HA 5.50 (# 3830:25 Unique 3.71, 3.72 A) &rst ixpk= 3830, nxpk= 25, iat= 733, 700, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 0 AMB 25-2:3831 44 ARG HA 4.50 (# 3831:25 Single Ambig) &rst ixpk= 3831, nxpk= 25, iat= -1, 700, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 753, 682, &end # # 44 ARG HE 44 ARG HB- 4.50 (# 3832:25 Unique 2.22, 3.96 A) &rst ixpk= 3832, nxpk= 25, iat= 711, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 702, 703, &end # # 44 ARG HN 44 ARG HB- 3.50 (# 3833:25 Unique 2.08, 2.72 A) &rst ixpk= 3833, nxpk= 25, iat= 698, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 702, 703, &end # # 46 PHE HD 46 PHE HA 4.50 (# 3836:25 Unique 2.80, 3.35 A) &rst ixpk= 3836, nxpk= 25, iat= -1, 735, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 741, 749, &end # # 0 AMB 25-2:3837 0 AMB 25-1:3837 2.80 (# 3837:25 Double Ambig) &rst ixpk= 3837, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1=1342,1343, 737, 738, igr2=1340, 735, &end # # 47 LEU MDY 47 LEU HB+ 2.80 (# 3838:25 Unique 2.34, 3.29 A) &rst ixpk= 3838, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 762, 763, 764, 766, 767, 768, igr2= 757, 758, &end # # 24 VAL MGX 31 LEU MDY 4.50 (# 3839:25 Unique 2.00, 5.06 A) &rst ixpk= 3839, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.18, r4= 8.93, igr1= 393, 394, 395, 397, 398, 399, igr2= 497, 498, 499, 501, 502, 503, &end # # 20 TRP HB- 47 LEU MDX 7.00 (# 3840:25 Unique 2.59, 4.53 A) &rst ixpk= 3840, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3=10.59, r4=11.34, igr1= 321, 322, igr2= 762, 763, 764, 766, 767, 768, &end # # 16 LEU HB- 47 LEU MDX 3.50 (# 3841:25 Unique 2.58, 4.17 A) &rst ixpk= 3841, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 257, 258, igr2= 762, 763, 764, 766, 767, 768, &end # # 16 LEU HA 47 LEU MDX 5.50 (# 3842:25 Unique 4.23, 5.79 A) &rst ixpk= 3842, nxpk= 25, iat= 255, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2= 762, 763, 764, 766, 767, 768, &end # # 0 AMB 25-2:3843 47 LEU MDX 4.50 (# 3843:25 Single Ambig) &rst ixpk= 3843, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1=1039,1043,1037,1045, igr2= 762, 763, 764, 766, 767, 768, &end # # 17 VAL HN 47 LEU MDX 5.50 (# 3845:25 Unique 3.26, 5.01 A) &rst ixpk= 3845, nxpk= 25, iat= 272, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2= 762, 763, 764, 766, 767, 768, &end # # 47 LEU HA 0 AMB 25-1:3846 4.50 (# 3846:25 Single Ambig) &rst ixpk= 3846, nxpk= 25, iat= 755, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 760, 832, &end # # 47 LEU HB- 47 LEU HG 2.80 (# 3847:25 Unique 2.43, 2.73 A) &rst ixpk= 3847, nxpk= 25, iat= -1, 760, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 757, 758, &end # # 0 AMB 25-2:3848 48 PRO HA 7.00 (# 3848:25 Single Ambig) &rst ixpk= 3848, nxpk= 25, iat= -1, 782, r1= 0.00, r2= 1.80, r3=10.59, r4=11.34, igr1= 262, 263, 264, 266, 267, 268, 262, 263, 264, 266, 267, 268, &end # # 52 LEU MDY 48 PRO HA 7.00 (# 3849:25 Unique 5.47, 6.66 A) &rst ixpk= 3849, nxpk= 25, iat= -1, 782, r1= 0.00, r2= 1.80, r3= 9.44, r4=10.19, igr1= 834, 835, 836, 838, 839, 840, &end # # 48 PRO HA 48 PRO HD- 7.00 (# 3850:25 Unique 3.60, 3.85 A) &rst ixpk= 3850, nxpk= 25, iat= 782, -1, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr2= 773, 774, &end # # 51 PRO HD- 51 PRO HB- 5.50 (# 3851:25 Unique 2.98, 3.70 A) &rst ixpk= 3851, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 812, 813, igr2= 818, 819, &end # # 51 PRO HD+ 51 PRO HB- 3.50 (# 3852:25 Unique 2.98, 3.70 A) &rst ixpk= 3852, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 812, 813, igr2= 818, 819, &end # # 52 LEU HG 52 LEU MDY 2.80 (# 3854:25 Unique 2.22, 2.63 A) &rst ixpk= 3854, nxpk= 25, iat= 832, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2= 834, 835, 836, 838, 839, 840, &end # # 53 TRP HN 52 LEU HB+ 5.50 (# 3857:25 Unique 1.97, 2.76 A) &rst ixpk= 3857, nxpk= 25, iat= 844, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 829, 830, &end # # 52 LEU HA 52 LEU HG 5.50 (# 3858:25 Unique 3.67, 3.67 A) &rst ixpk= 3858, nxpk= 25, iat= 827, 832, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 52 LEU MDX 52 LEU HG 3.50 (# 3859:25 Unique 2.22, 2.63 A) &rst ixpk= 3859, nxpk= 25, iat= -1, 832, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 834, 835, 836, 838, 839, 840, &end # # 66 MET HN 52 LEU MDX 7.00 (# 3860:25 Unique 2.88, 4.55 A) &rst ixpk= 3860, nxpk= 25, iat=1049, -1, r1= 0.00, r2= 1.80, r3= 9.44, r4=10.19, igr2= 834, 835, 836, 838, 839, 840, &end # # 0 AMB 25-2:3861 68 LEU MDX 5.50 (# 3861:25 Single Ambig) &rst ixpk= 3861, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1122,1601, igr2=1094,1095,1096,1098,1099,1100, &end # # 74 ASP HN 68 LEU MDX 5.50 (# 3862:25 Unique 3.81, 6.30 A) &rst ixpk= 3862, nxpk= 25, iat=1173, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2=1094,1095,1096,1098,1099,1100, &end # # 0 AMB 25-2:3863 0 AMB 25-1:3863 7.00 (# 3863:25 Double Ambig) &rst ixpk= 3863, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3=11.89, r4=12.64, igr1= 801,1515, igr2= 834, 835, 836, 838, 839, 840,1094,1095,1096,1098, 1099,1100, &end # # 47 LEU HA 52 LEU MDY 5.50 (# 3865:25 Unique 2.59, 4.64 A) &rst ixpk= 3865, nxpk= 25, iat= 755, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2= 834, 835, 836, 838, 839, 840, &end # # 50 ALA HN 52 LEU MDY 5.50 (# 3866:25 Unique 4.17, 5.71 A) &rst ixpk= 3866, nxpk= 25, iat= 801, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2= 834, 835, 836, 838, 839, 840, &end # # 53 TRP HN 52 LEU MDY 5.50 (# 3867:25 Unique 2.81, 4.52 A) &rst ixpk= 3867, nxpk= 25, iat= 844, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2= 834, 835, 836, 838, 839, 840, &end # # 54 VAL HN 53 TRP HB+ 5.50 (# 3868:25 Unique 2.31, 2.88 A) &rst ixpk= 3868, nxpk= 25, iat= 868, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 848, 849, &end # # 6 ARG HE 54 VAL MGX 5.50 (# 3872:25 Unique 3.19, 5.08 A) &rst ixpk= 3872, nxpk= 25, iat= 99, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2= 874, 875, 876, 878, 879, 880, &end # # 7 ARG HA 54 VAL MGX 7.00 (# 3873:25 Unique 3.56, 5.27 A) &rst ixpk= 3873, nxpk= 25, iat= 112, -1, r1= 0.00, r2= 1.80, r3= 9.44, r4=10.19, igr2= 874, 875, 876, 878, 879, 880, &end # # 65 PHE HB+ 54 VAL MGX 5.50 (# 3874:25 Unique 3.06, 5.37 A) &rst ixpk= 3874, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1033,1034, igr2= 874, 875, 876, 878, 879, 880, &end # # 56 VAL HA 54 VAL MGY 5.50 (# 3876:25 Unique 5.95, 7.10 A) &rst ixpk= 3876, nxpk= 25, iat= 896, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2= 874, 875, 876, 878, 879, 880, &end # # 53 TRP HA 54 VAL MGY 5.50 (# 3877:25 Unique 3.27, 4.78 A) &rst ixpk= 3877, nxpk= 25, iat= 846, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2= 874, 875, 876, 878, 879, 880, &end # # 0 AMB 25-2:3878 54 VAL MGY 5.50 (# 3878:25 Single Ambig) &rst ixpk= 3878, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.90, r4= 9.65, igr1= 255, 993, 994, igr2= 874, 875, 876, 878, 879, 880, &end # # 81 ASP HN 82 VAL MGY 5.50 (# 3880:25 Unique 3.74, 5.50 A) &rst ixpk= 3880, nxpk= 25, iat=1279, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2=1297,1298,1299,1301,1302,1303, &end # # 81 ASP HB+ 82 VAL MGY 4.50 (# 3881:25 Unique 2.98, 4.93 A) &rst ixpk= 3881, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1283,1284, igr2=1297,1298,1299,1301,1302,1303, &end # # 130 VAL HN 130 VAL HB 4.50 (# 3883:25 Unique 3.60, 3.61 A) &rst ixpk= 3883, nxpk= 25, iat=2021,2025, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 63 VAL HN 56 VAL HA 2.80 (# 3884:25 Unique 2.89, 2.91 A) &rst ixpk= 3884, nxpk= 25, iat=1006, 896, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 61 GLN HN 56 VAL MGX 7.00 (# 3885:25 Unique 3.93, 4.93 A) &rst ixpk= 3885, nxpk= 25, iat= 975, -1, r1= 0.00, r2= 1.80, r3= 9.44, r4=10.19, igr2= 900, 901, 902, 904, 905, 906, &end # # 4 SER HB- 56 VAL MGX 2.80 (# 3886:25 Unique 2.42, 5.30 A) &rst ixpk= 3886, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 60, 61, igr2= 900, 901, 902, 904, 905, 906, &end # # 55 ALA HN 56 VAL MGY 7.00 (# 3887:25 Unique 4.99, 6.16 A) &rst ixpk= 3887, nxpk= 25, iat= 884, -1, r1= 0.00, r2= 1.80, r3= 9.44, r4=10.19, igr2= 900, 901, 902, 904, 905, 906, &end # # 62 PRO HD- 56 VAL MGY 7.00 (# 3888:25 Unique 3.29, 5.88 A) &rst ixpk= 3888, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3=10.59, r4=11.34, igr1= 993, 994, igr2= 900, 901, 902, 904, 905, 906, &end # # 57 ASN HD2- 57 ASN HB+ 5.50 (# 3892:25 Unique 2.20, 3.36 A) &rst ixpk= 3892, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 919, 920, igr2= 914, 915, &end # # 59 ARG HN 0 AMB 25-1:3893 4.50 (# 3893:25 Single Ambig) &rst ixpk= 3893, nxpk= 25, iat= 939, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr2= 928, 929, 928, 929, &end # # 58 GLU HA 58 GLU HG+ 2.80 (# 3894:25 Unique 2.24, 2.76 A) &rst ixpk= 3894, nxpk= 25, iat= 926, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 931, 932, &end # # 71 GLN HE2- 101 GLU HB+ 4.50 (# 3895:25 Unique 2.59, 4.34 A) &rst ixpk= 3895, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1134,1135, igr2=1571,1572, &end # # 59 ARG HB+ 59 ARG HA 2.80 (# 3896:25 Unique 2.34, 2.74 A) &rst ixpk= 3896, nxpk= 25, iat= -1, 941, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 943, 944, &end # # 59 ARG HA 59 ARG HD- 4.50 (# 3898:25 Unique 2.33, 3.83 A) &rst ixpk= 3898, nxpk= 25, iat= 941, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 949, 950, &end # # 68 LEU HA 68 LEU HG 4.50 (# 3899:25 Unique 2.88, 2.96 A) &rst ixpk= 3899, nxpk= 25, iat=1087,1092, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 60 ASP HB- 60 ASP HA 2.80 (# 3901:25 Unique 2.35, 2.71 A) &rst ixpk= 3901, nxpk= 25, iat= -1, 965, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 967, 968, &end # # 61 GLN HN 60 ASP HB+ 7.00 (# 3902:25 Unique 4.18, 4.36 A) &rst ixpk= 3902, nxpk= 25, iat= 975, -1, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr2= 967, 968, &end # # 61 GLN HN 60 ASP HB- 5.50 (# 3903:25 Unique 4.18, 4.36 A) &rst ixpk= 3903, nxpk= 25, iat= 975, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 967, 968, &end # # 0 AMB 25-2:3904 63 VAL HB 7.00 (# 3904:25 Single Ambig) &rst ixpk= 3904, nxpk= 25, iat= -1,1010, r1= 0.00, r2= 1.80, r3= 8.41, r4= 9.16, igr1=1022, 919, 920, &end # # 82 VAL MGX 63 VAL HB 2.80 (# 3905:25 Unique 2.42, 4.04 A) &rst ixpk= 3905, nxpk= 25, iat= -1,1010, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1297,1298,1299,1301,1302,1303, &end # # 55 ALA HN 63 VAL MGX 5.50 (# 3906:25 Unique 4.04, 6.63 A) &rst ixpk= 3906, nxpk= 25, iat= 884, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2=1012,1013,1014,1016,1017,1018, &end # # 0 AMB 25-2:3907 0 AMB 25-1:3907 5.50 (# 3907:25 Double Ambig) &rst ixpk= 3907, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.73, r4= 9.48, igr1=1037,1045,1039,1043, igr2=1024,1025,1024,1025, &end # # 0 AMB 25-2:3908 0 AMB 25-1:3908 4.50 (# 3908:25 Double Ambig) &rst ixpk= 3908, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 870,1068, igr2=1033,1034,1033,1034, &end # # 52 LEU MDY 65 PHE HB+ 5.50 (# 3909:25 Unique 1.98, 3.61 A) &rst ixpk= 3909, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1= 834, 835, 836, 838, 839, 840, igr2=1033,1034, &end # # 0 AMB 25-2:3910 65 PHE HB- 5.50 (# 3910:25 Single Ambig) &rst ixpk= 3910, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.34, r4=10.09, igr1= 262, 263, 264, 266, 267, 268, 262, 263, 264, 266, 267, 268, igr2=1033,1034, &end # # 56 VAL MGY 0 AMB 25-1:3911 5.50 (# 3911:25 Single Ambig) &rst ixpk= 3911, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.34, r4=10.09, igr1= 900, 901, 902, 904, 905, 906, igr2= 96, 97, 96, 97, &end # # 76 LEU HB+ 66 MET HG+ 5.50 (# 3914:25 Unique 3.45, 4.96 A) &rst ixpk= 3914, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1199,1200, igr2=1056,1057, &end # # 76 LEU HB+ 66 MET HG- 5.50 (# 3915:25 Unique 3.45, 4.96 A) &rst ixpk= 3915, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1199,1200, igr2=1056,1057, &end # # 66 MET HN 66 MET ME 5.50 (# 3916:25 Unique 5.28, 5.91 A) &rst ixpk= 3916, nxpk= 25, iat=1049, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr2=1060,1061,1062, &end # # 94 HIS HA 66 MET ME 7.00 (# 3917:25 Unique 4.65, 5.01 A) &rst ixpk= 3917, nxpk= 25, iat=1471, -1, r1= 0.00, r2= 1.80, r3= 8.41, r4= 9.16, igr2=1060,1061,1062, &end # # 94 HIS HB+ 66 MET ME 2.80 (# 3918:25 Unique 1.98, 3.20 A) &rst ixpk= 3918, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1473,1474, igr2=1060,1061,1062, &end # # 66 MET HB- 66 MET ME 3.50 (# 3919:25 Unique 2.82, 3.85 A) &rst ixpk= 3919, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1053,1054, igr2=1060,1061,1062, &end # # 67 LEU HN 67 LEU HA 4.50 (# 3920:25 Unique 2.92, 2.93 A) &rst ixpk= 3920, nxpk= 25, iat=1066,1068, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 79 ASP HA 22 ARG HG- 4.50 (# 3921:25 Unique 2.78, 4.93 A) &rst ixpk= 3921, nxpk= 25, iat=1255, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 359, 360, &end # # 61 GLN HN 60 ASP HA 2.80 (# 3922:25 Unique 2.81, 2.82 A) &rst ixpk= 3922, nxpk= 25, iat= 975, 965, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 25-2:3923 62 PRO HG- 3.50 (# 3923:25 Single Ambig) &rst ixpk= 3923, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.10, r4= 6.85, igr1= 874, 875, 876, 878, 879, 880,1012,1013,1014,1016, 1017,1018, 308, 309, igr2= 996, 997, &end # # 0 AMB 25-2:3924 67 LEU HG 2.80 (# 3924:25 Single Ambig) &rst ixpk= 3924, nxpk= 25, iat= -1,1073, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1075,1076,1077,1079,1080,1081,1075,1076,1077,1079, 1080,1081, &end # # 67 LEU HA 67 LEU HG 5.50 (# 3925:25 Unique 2.53, 3.08 A) &rst ixpk= 3925, nxpk= 25, iat=1068,1073, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 66 MET HG- 66 MET HB+ 3.50 (# 3927:25 Unique 2.23, 2.63 A) &rst ixpk= 3927, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1056,1057, igr2=1053,1054, &end # # 0 AMB 25-2:3928 0 AMB 25-1:3928 2.80 (# 3928:25 Double Ambig) &rst ixpk= 3928, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.61, r4= 5.36, igr1=1423,1424,1060,1061,1062, igr2=1053,1054,1053,1054, &end # # 0 AMB 25-2:3929 66 MET HB- 2.80 (# 3929:25 Single Ambig) &rst ixpk= 3929, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.11, r4= 4.86, igr1=1423,1424,1060,1061,1062, igr2=1053,1054, &end # # 94 HIS HB- 66 MET HG- 3.50 (# 3930:25 Unique 3.78, 5.02 A) &rst ixpk= 3930, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1473,1474, igr2=1056,1057, &end # # 94 HIS HB- 66 MET HG+ 3.50 (# 3931:25 Unique 3.78, 5.02 A) &rst ixpk= 3931, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1473,1474, igr2=1056,1057, &end # # 67 LEU HG 67 LEU HA 3.50 (# 3934:25 Unique 2.53, 3.08 A) &rst ixpk= 3934, nxpk= 25, iat=1073,1068, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 67 LEU HN 67 LEU HB- 5.50 (# 3935:25 Unique 2.33, 2.68 A) &rst ixpk= 3935, nxpk= 25, iat=1066, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1070,1071, &end # # 67 LEU HB- 67 LEU HG 3.50 (# 3936:25 Unique 2.32, 2.69 A) &rst ixpk= 3936, nxpk= 25, iat= -1,1073, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1070,1071, &end # # 0 AMB 25-2:3937 67 LEU HG 5.50 (# 3937:25 Single Ambig) &rst ixpk= 3937, nxpk= 25, iat= -1,1073, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1085,1104, &end # # 67 LEU HN 67 LEU HG 7.00 (# 3938:25 Unique 4.26, 4.38 A) &rst ixpk= 3938, nxpk= 25, iat=1066,1073, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 0 AMB 25-2:3939 67 LEU MDX 2.80 (# 3939:25 Single Ambig) &rst ixpk= 3939, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1= 815, 816, 815, 816, 818, 819, igr2=1075,1076,1077,1079,1080,1081, &end # # 67 LEU HB+ 67 LEU MDX 2.80 (# 3940:25 Unique 2.23, 3.31 A) &rst ixpk= 3940, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1070,1071, igr2=1075,1076,1077,1079,1080,1081, &end # # 74 ASP HB- 67 LEU MDX 7.00 (# 3941:25 Unique 1.99, 3.55 A) &rst ixpk= 3941, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3=10.59, r4=11.34, igr1=1177,1178, igr2=1075,1076,1077,1079,1080,1081, &end # # 0 AMB 25-2:3942 67 LEU MDX 5.50 (# 3942:25 Single Ambig) &rst ixpk= 3942, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1106,1197, igr2=1075,1076,1077,1079,1080,1081, &end # # 67 LEU HA 67 LEU MDY 5.50 (# 3943:25 Unique 1.99, 3.78 A) &rst ixpk= 3943, nxpk= 25, iat=1068, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2=1075,1076,1077,1079,1080,1081, &end # # 0 AMB 25-2:3944 67 LEU MDY 5.50 (# 3944:25 Single Ambig) &rst ixpk= 3944, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1106,1197, igr2=1075,1076,1077,1079,1080,1081, &end # # 46 PHE HD 67 LEU MDY 5.50 (# 3945:25 Unique 3.93, 7.61 A) &rst ixpk= 3945, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1= 741, 749, igr2=1075,1076,1077,1079,1080,1081, &end # # 72 HIS HD2 67 LEU MDY 4.50 (# 3946:25 Unique 4.81, 6.40 A) &rst ixpk= 3946, nxpk= 25, iat=1152, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1075,1076,1077,1079,1080,1081, &end # # 75 ALA HN 67 LEU MDY 7.00 (# 3947:25 Unique 3.27, 4.86 A) &rst ixpk= 3947, nxpk= 25, iat=1185, -1, r1= 0.00, r2= 1.80, r3= 9.44, r4=10.19, igr2=1075,1076,1077,1079,1080,1081, &end # # 68 LEU MDX 68 LEU HG 2.80 (# 3948:25 Unique 2.22, 2.63 A) &rst ixpk= 3948, nxpk= 25, iat= -1,1092, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1094,1095,1096,1098,1099,1100, &end # # 53 TRP HE1 68 LEU MDY 5.50 (# 3950:25 Unique 4.99, 6.79 A) &rst ixpk= 3950, nxpk= 25, iat= 854, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2=1094,1095,1096,1098,1099,1100, &end # # 69 SER HN 68 LEU MDY 4.50 (# 3951:25 Unique 3.12, 4.75 A) &rst ixpk= 3951, nxpk= 25, iat=1104, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1094,1095,1096,1098,1099,1100, &end # # 72 HIS HN 68 LEU MDY 7.00 (# 3952:25 Unique 1.94, 4.01 A) &rst ixpk= 3952, nxpk= 25, iat=1139, -1, r1= 0.00, r2= 1.80, r3= 9.44, r4=10.19, igr2=1094,1095,1096,1098,1099,1100, &end # # 0 AMB 25-2:3953 0 AMB 25-1:3953 7.00 (# 3953:25 Double Ambig) &rst ixpk= 3953, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3=12.72, r4=13.47, igr1=1526,1222,1230, igr2=1094,1095,1096,1098,1099,1100,1204,1205,1206,1208, 1209,1210, &end # # 139 LEU HA 0 AMB 25-1:3954 4.50 (# 3954:25 Single Ambig) &rst ixpk= 3954, nxpk= 25, iat=2160, -1, r1= 0.00, r2= 1.80, r3= 6.22, r4= 6.97, igr2=2165,2186,2187,2188,2190,2191,2192, &end # # 0 AMB 25-2:3955 0 AMB 25-1:3955 5.50 (# 3955:25 Double Ambig) &rst ixpk= 3955, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.64, r4= 9.39, igr1=1087, 912,1141, igr2=1108,1109, 23,1108,1109, &end # # 0 AMB 25-2:3956 0 AMB 25-1:3956 5.50 (# 3956:25 Double Ambig) &rst ixpk= 3956, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.78, r4= 8.53, igr1=1139,1543, igr2=1129,1130,1129,1130, &end # # 69 SER HN 72 HIS HB+ 7.00 (# 3958:25 Unique 2.70, 4.50 A) &rst ixpk= 3958, nxpk= 25, iat=1104, -1, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr2=1143,1144, &end # # 73 MET HN 72 HIS HB+ 7.00 (# 3959:25 Unique 3.19, 4.18 A) &rst ixpk= 3959, nxpk= 25, iat=1156, -1, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr2=1143,1144, &end # # 73 MET HA 73 MET HB- 4.50 (# 3961:25 Unique 2.44, 2.80 A) &rst ixpk= 3961, nxpk= 25, iat=1158, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1160,1161, &end # # 73 MET HA 73 MET HB+ 5.50 (# 3962:25 Unique 2.44, 2.80 A) &rst ixpk= 3962, nxpk= 25, iat=1158, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1160,1161, &end # # 73 MET HA 73 MET HG+ 5.50 (# 3963:25 Unique 2.10, 2.82 A) &rst ixpk= 3963, nxpk= 25, iat=1158, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1163,1164, &end # # 73 MET HA 73 MET HG- 4.50 (# 3964:25 Unique 2.10, 2.82 A) &rst ixpk= 3964, nxpk= 25, iat=1158, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1163,1164, &end # # 67 LEU HN 73 MET HG+ 7.00 (# 3965:25 Unique 3.76, 4.55 A) &rst ixpk= 3965, nxpk= 25, iat=1066, -1, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr2=1163,1164, &end # # 0 AMB 25-2:3969 0 AMB 25-1:3969 2.80 (# 3969:25 Double Ambig) &rst ixpk= 3969, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1= 365,1253,1173, igr2=1257,1258,1257,1258,1177,1178, &end # # 73 MET HA 74 ASP HB+ 7.00 (# 3970:25 Unique 4.19, 4.81 A) &rst ixpk= 3970, nxpk= 25, iat=1158, -1, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr2=1177,1178, &end # # 67 LEU HB- 74 ASP HB- 2.80 (# 3972:25 Unique 1.96, 3.70 A) &rst ixpk= 3972, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1070,1071, igr2=1177,1178, &end # # 67 LEU HA 75 ALA MB 5.50 (# 3974:25 Unique 5.82, 6.85 A) &rst ixpk= 3974, nxpk= 25, iat=1068, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr2=1189,1190,1191, &end # # 77 PHE HN 76 LEU HG 5.50 (# 3975:25 Unique 3.93, 4.00 A) &rst ixpk= 3975, nxpk= 25, iat=1214,1202, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 78 ILE HG1- 76 LEU MDX 3.50 (# 3976:25 Unique 2.41, 4.97 A) &rst ixpk= 3976, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1244,1245, igr2=1204,1205,1206,1208,1209,1210, &end # # 0 AMB 25-2:3977 76 LEU MDX 4.50 (# 3977:25 Single Ambig) &rst ixpk= 3977, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1=1426,1218,1219, igr2=1204,1205,1206,1208,1209,1210, &end # # 0 AMB 25-2:3978 76 LEU MDX 5.50 (# 3978:25 Single Ambig) &rst ixpk= 3978, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1195,1403, igr2=1204,1205,1206,1208,1209,1210, &end # # 0 AMB 25-2:3979 0 AMB 25-1:3979 4.50 (# 3979:25 Double Ambig) &rst ixpk= 3979, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.99, r4= 7.74, igr1=2158,2196, igr2=2186,2187,2188,2190,2191,2192,2165, &end # # 78 ILE HG1+ 77 PHE HA 4.50 (# 3983:25 Unique 3.25, 3.83 A) &rst ixpk= 3983, nxpk= 25, iat= -1,1216, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1244,1245, &end # # 78 ILE HG1+ 78 ILE HA 2.80 (# 3984:25 Unique 2.64, 2.97 A) &rst ixpk= 3984, nxpk= 25, iat= -1,1236, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1244,1245, &end # # 65 PHE HN 77 PHE HB+ 5.50 (# 3986:25 Unique 4.30, 4.82 A) &rst ixpk= 3986, nxpk= 25, iat=1029, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1218,1219, &end # # 78 ILE HN 78 ILE HA 3.50 (# 3987:25 Unique 2.92, 2.93 A) &rst ixpk= 3987, nxpk= 25, iat=1234,1236, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 78 ILE HN 78 ILE HB 4.50 (# 3989:25 Unique 2.95, 2.97 A) &rst ixpk= 3989, nxpk= 25, iat=1234,1238, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 78 ILE HB 78 ILE HG1- 3.50 (# 3990:25 Unique 2.41, 2.73 A) &rst ixpk= 3990, nxpk= 25, iat=1238, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1244,1245, &end # # 5 ILE MD1 5 ILE HG1+ 2.80 (# 3991:25 Unique 2.20, 2.62 A) &rst ixpk= 3991, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 80, 81, 82, igr2= 77, 78, &end # # 7 ARG HB- 7 ARG HG- 2.80 (# 3992:25 Unique 2.22, 2.65 A) &rst ixpk= 3992, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 114, 115, igr2= 117, 118, &end # # 64 GLY HA+ 78 ILE MD1 4.50 (# 3993:25 Unique 3.61, 5.19 A) &rst ixpk= 3993, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1024,1025, igr2=1247,1248,1249, &end # # 0 AMB 25-2:3994 78 ILE MD1 3.50 (# 3994:25 Single Ambig) &rst ixpk= 3994, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.81, r4= 6.56, igr1=1202,1444,1445,1446,1448,1449,1450, igr2=1247,1248,1249, &end # # 78 ILE HG1+ 78 ILE MD1 2.80 (# 3995:25 Unique 2.22, 2.62 A) &rst ixpk= 3995, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1244,1245, igr2=1247,1248,1249, &end # # 78 ILE HN 78 ILE MG2 7.00 (# 3996:25 Unique 4.58, 4.81 A) &rst ixpk= 3996, nxpk= 25, iat=1234, -1, r1= 0.00, r2= 1.80, r3= 8.41, r4= 9.16, igr2=1240,1241,1242, &end # # 0 AMB 25-2:3997 78 ILE MG2 7.00 (# 3997:25 Single Ambig) &rst ixpk= 3997, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.44, r4=10.19, igr1=1372, 884, igr2=1240,1241,1242, &end # # 79 ASP HA 79 ASP HB+ 2.80 (# 3999:25 Unique 2.27, 2.78 A) &rst ixpk= 3999, nxpk= 25, iat=1255, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1257,1258, &end # # 81 ASP HN 80 PRO HA 7.00 (# 4000:25 Unique 3.45, 3.50 A) &rst ixpk= 4000, nxpk= 25, iat=1279,1275, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 81 ASP HN 80 PRO HB- 5.50 (# 4002:25 Unique 3.11, 3.80 A) &rst ixpk= 4002, nxpk= 25, iat=1279, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1272,1273, &end # # 80 PRO HD- 80 PRO HB- 4.50 (# 4003:25 Unique 2.98, 3.70 A) &rst ixpk= 4003, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1266,1267, igr2=1272,1273, &end # # 0 AMB 25-2:4004 0 AMB 25-1:4004 2.80 (# 4004:25 Double Ambig) &rst ixpk= 4004, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1= 218, 219,1519,1520,1519,1520, igr2= 779, 780,1533,1534,1533,1534, &end # # 80 PRO HD- 80 PRO HB+ 3.50 (# 4005:25 Unique 2.98, 3.70 A) &rst ixpk= 4005, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1266,1267, igr2=1272,1273, &end # # 26 ALA MB 80 PRO HB+ 2.80 (# 4006:25 Unique 2.09, 3.72 A) &rst ixpk= 4006, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 419, 420, 421, igr2=1272,1273, &end # # 26 ALA MB 80 PRO HB- 3.50 (# 4007:25 Unique 2.09, 3.72 A) &rst ixpk= 4007, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 419, 420, 421, igr2=1272,1273, &end # # 0 AMB 25-2:4008 0 AMB 25-1:4008 2.80 (# 4008:25 Double Ambig) &rst ixpk= 4008, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1=2145,2146,1266,1267, igr2=2148,2149,1269,1270,1269,1270, &end # # 0 AMB 25-2:4009 0 AMB 25-1:4009 2.80 (# 4009:25 Double Ambig) &rst ixpk= 4009, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.94, r4= 5.69, igr1= 419, 420, 421, 359, 360, igr2=1269,1270,1269,1270,1269,1270, &end # # 142 LEU HB- 122 PHE HB- 5.50 (# 4011:25 Unique 2.15, 3.12 A) &rst ixpk= 4011, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=2214,2215, igr2=1896,1897, &end # # 37 THR MG2 41 ASP HB- 5.50 (# 4012:25 Unique 3.81, 5.78 A) &rst ixpk= 4012, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 594, 595, 596, igr2= 655, 656, &end # # 0 AMB 25-2:4013 0 AMB 25-1:4013 3.50 (# 4013:25 Double Ambig) &rst ixpk= 4013, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.85, r4= 7.60, igr1=1297,1298,1299,1301,1302,1303,2070,2071,2072,2074, 2075,2076,2094,2095, igr2=1283,1284,2053,2054, &end # # 81 ASP HN 81 ASP HB+ 2.80 (# 4014:25 Unique 2.07, 2.67 A) &rst ixpk= 4014, nxpk= 25, iat=1279, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1283,1284, &end # # 81 ASP HA 81 ASP HB- 2.80 (# 4015:25 Unique 2.56, 2.83 A) &rst ixpk= 4015, nxpk= 25, iat=1281, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1283,1284, &end # # 80 PRO HA 0 AMB 25-1:4019 2.80 (# 4019:25 Single Ambig) &rst ixpk= 4019, nxpk= 25, iat=1275, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr2=1311,1312,1311,1312, &end # # 83 ARG HN 83 ARG HB+ 4.50 (# 4021:25 Unique 2.06, 2.60 A) &rst ixpk= 4021, nxpk= 25, iat=1307, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1311,1312, &end # # 83 ARG HN 83 ARG HB- 4.50 (# 4022:25 Unique 2.06, 2.60 A) &rst ixpk= 4022, nxpk= 25, iat=1307, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1311,1312, &end # # 3 ILE HG1- 87 VAL MGY 4.50 (# 4024:25 Unique 2.52, 5.68 A) &rst ixpk= 4024, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 47, 48, igr2=1362,1363,1364,1366,1367,1368, &end # # 91 LEU HB- 87 VAL MGY 3.50 (# 4025:25 Unique 3.51, 6.74 A) &rst ixpk= 4025, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1423,1424, igr2=1362,1363,1364,1366,1367,1368, &end # # 0 AMB 25-2:4026 87 VAL MGY 4.50 (# 4026:25 Single Ambig) &rst ixpk= 4026, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1=1407, 15, 16, 17, igr2=1362,1363,1364,1366,1367,1368, &end # # 0 AMB 25-2:4027 87 VAL MGY 7.00 (# 4027:25 Single Ambig) &rst ixpk= 4027, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3=12.34, r4=13.09, igr1=1010,1257,1258, 11, 12, igr2=1362,1363,1364,1366,1367,1368, &end # # 64 GLY HN 87 VAL MGY 7.00 (# 4028:25 Unique 4.79, 7.03 A) &rst ixpk= 4028, nxpk= 25, iat=1022, -1, r1= 0.00, r2= 1.80, r3= 9.44, r4=10.19, igr2=1362,1363,1364,1366,1367,1368, &end # # 79 ASP HN 87 VAL MGY 5.50 (# 4029:25 Unique 4.84, 6.47 A) &rst ixpk= 4029, nxpk= 25, iat=1253, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2=1362,1363,1364,1366,1367,1368, &end # # 87 VAL HN 87 VAL MGY 5.50 (# 4030:25 Unique 1.93, 3.72 A) &rst ixpk= 4030, nxpk= 25, iat=1356, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2=1362,1363,1364,1366,1367,1368, &end # # 89 ARG HA 88 GLY HA- 7.00 (# 4033:25 Unique 4.38, 4.50 A) &rst ixpk= 4033, nxpk= 25, iat=1381, -1, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr2=1374,1375, &end # # 89 ARG HA 88 GLY HA+ 7.00 (# 4034:25 Unique 4.38, 4.50 A) &rst ixpk= 4034, nxpk= 25, iat=1381, -1, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr2=1374,1375, &end # # 17 VAL MGX 14 GLU HA 2.80 (# 4035:25 Unique 2.94, 4.49 A) &rst ixpk= 4035, nxpk= 25, iat= -1, 225, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 278, 279, 280, 282, 283, 284, &end # # 90 VAL MGX 89 ARG HA 5.50 (# 4036:25 Unique 5.18, 6.76 A) &rst ixpk= 4036, nxpk= 25, iat= -1,1381, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1409,1410,1411,1413,1414,1415, &end # # 13 GLY HA- 14 GLU HA 5.50 (# 4037:25 Unique 4.33, 4.62 A) &rst ixpk= 4037, nxpk= 25, iat= -1, 225, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 218, 219, &end # # 0 AMB 25-2:4038 0 AMB 25-1:4038 2.80 (# 4038:25 Double Ambig) &rst ixpk= 4038, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.44, r4= 5.19, igr1=1389,1390,1389,1390, igr2=1386,1387,1386,1387, &end # # 89 ARG HA 89 ARG HG+ 3.50 (# 4039:25 Unique 2.07, 2.77 A) &rst ixpk= 4039, nxpk= 25, iat=1381, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1386,1387, &end # # 0 AMB 25-2:4041 0 AMB 25-1:4041 2.80 (# 4041:25 Double Ambig) &rst ixpk= 4041, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.44, r4= 5.19, igr1=1386,1387,1386,1387, igr2=1389,1390,1389,1390, &end # # 0 AMB 25-2:4043 90 VAL HA 5.50 (# 4043:25 Single Ambig) &rst ixpk= 4043, nxpk= 25, iat= -1,1405, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1379,1372, &end # # 98 MET ME 98 MET HG- 4.50 (# 4044:25 Unique 2.48, 3.72 A) &rst ixpk= 4044, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1537,1538,1539, igr2=1533,1534, &end # # 3 ILE HG1- 90 VAL MGX 2.80 (# 4046:25 Unique 2.83, 4.94 A) &rst ixpk= 4046, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 47, 48, igr2=1409,1410,1411,1413,1414,1415, &end # # 91 LEU HG 91 LEU HB+ 3.50 (# 4049:25 Unique 2.45, 2.74 A) &rst ixpk= 4049, nxpk= 25, iat=1426, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1423,1424, &end # # 91 LEU HG 91 LEU HB- 2.80 (# 4050:25 Unique 2.45, 2.74 A) &rst ixpk= 4050, nxpk= 25, iat=1426, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1423,1424, &end # # 91 LEU HA 91 LEU HB- 3.50 (# 4051:25 Unique 2.65, 2.81 A) &rst ixpk= 4051, nxpk= 25, iat=1421, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1423,1424, &end # # 140 LEU HN 140 LEU HG 5.50 (# 4052:25 Unique 2.53, 2.67 A) &rst ixpk= 4052, nxpk= 25, iat=2177,2184, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 0 AMB 25-2:4053 91 LEU MDX 2.80 (# 4053:25 Single Ambig) &rst ixpk= 4053, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1= 80, 81, 82,1247,1248,1249, igr2=1428,1429,1430,1432,1433,1434, &end # # 91 LEU HB+ 91 LEU MDX 2.80 (# 4054:25 Unique 2.27, 3.27 A) &rst ixpk= 4054, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1423,1424, igr2=1428,1429,1430,1432,1433,1434, &end # # 0 AMB 25-2:4055 91 LEU MDX 5.50 (# 4055:25 Single Ambig) &rst ixpk= 4055, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.34, r4=10.09, igr1= 848, 849,1033,1034, igr2=1428,1429,1430,1432,1433,1434, &end # # 64 GLY HA- 91 LEU MDY 4.50 (# 4056:25 Unique 2.22, 4.96 A) &rst ixpk= 4056, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1024,1025, igr2=1428,1429,1430,1432,1433,1434, &end # # 91 LEU HA 91 LEU MDY 5.50 (# 4057:25 Unique 2.00, 3.73 A) &rst ixpk= 4057, nxpk= 25, iat=1421, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2=1428,1429,1430,1432,1433,1434, &end # # 64 GLY HA+ 91 LEU MDY 5.50 (# 4058:25 Unique 2.22, 4.96 A) &rst ixpk= 4058, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1024,1025, igr2=1428,1429,1430,1432,1433,1434, &end # # 92 VAL HN 91 LEU MDY 7.00 (# 4059:25 Unique 4.96, 5.76 A) &rst ixpk= 4059, nxpk= 25, iat=1438, -1, r1= 0.00, r2= 1.80, r3= 9.44, r4=10.19, igr2=1428,1429,1430,1432,1433,1434, &end # # 117 TYR HE 92 VAL MGX 5.50 (# 4061:25 Unique 6.12, 7.73 A) &rst ixpk= 4061, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1814,1819, igr2=1444,1445,1446,1448,1449,1450, &end # # 76 LEU HB+ 92 VAL MGX 4.50 (# 4062:25 Unique 4.54, 6.51 A) &rst ixpk= 4062, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1199,1200, igr2=1444,1445,1446,1448,1449,1450, &end # # 0 AMB 25-2:4065 0 AMB 25-1:4065 2.80 (# 4065:25 Double Ambig) &rst ixpk= 4065, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.54, r4= 6.29, igr1=1978,1979,2181,2182,1503, igr2=2186,2187,2188,2190,2191,2192,1444,1445,1446,1448, 1449,1450, &end # # 89 ARG HG- 93 GLU HG- 3.50 (# 4067:25 Unique 3.33, 4.54 A) &rst ixpk= 4067, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1386,1387, igr2=1461,1462, &end # # 129 GLU HB- 129 GLU HG- 2.80 (# 4068:25 Unique 2.21, 2.69 A) &rst ixpk= 4068, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=2010,2011, igr2=2013,2014, &end # # 68 LEU MDY 95 ALA MB 2.80 (# 4069:25 Unique 1.99, 3.90 A) &rst ixpk= 4069, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1=1094,1095,1096,1098,1099,1100, igr2=1490,1491,1492, &end # # 0 AMB 25-2:4072 95 ALA MB 3.50 (# 4072:25 Single Ambig) &rst ixpk= 4072, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1=1053,1054,1053,1054,1442, igr2=1490,1491,1492, &end # # 66 MET HG+ 95 ALA MB 7.00 (# 4073:25 Unique 2.57, 3.74 A) &rst ixpk= 4073, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.44, r4=10.19, igr1=1056,1057, igr2=1490,1491,1492, &end # # 94 HIS HB+ 95 ALA MB 7.00 (# 4074:25 Unique 4.02, 5.29 A) &rst ixpk= 4074, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.44, r4=10.19, igr1=1473,1474, igr2=1490,1491,1492, &end # # 94 HIS HN 95 ALA MB 4.50 (# 4075:25 Unique 4.70, 5.50 A) &rst ixpk= 4075, nxpk= 25, iat=1469, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1490,1491,1492, &end # # 109 GLN HB+ 109 GLN HA 2.80 (# 4076:25 Unique 2.41, 2.77 A) &rst ixpk= 4076, nxpk= 25, iat= -1,1690, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1692,1693, &end # # 100 PRO HA 96 LEU HB- 5.50 (# 4077:25 Unique 3.70, 4.54 A) &rst ixpk= 4077, nxpk= 25, iat=1563, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1500,1501, &end # # 100 PRO HA 96 LEU MDX 5.50 (# 4078:25 Unique 2.57, 4.65 A) &rst ixpk= 4078, nxpk= 25, iat=1563, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2=1505,1506,1507,1509,1510,1511, &end # # 93 GLU HA 96 LEU MDY 7.00 (# 4080:25 Unique 3.15, 5.21 A) &rst ixpk= 4080, nxpk= 25, iat=1456, -1, r1= 0.00, r2= 1.80, r3= 9.44, r4=10.19, igr2=1505,1506,1507,1509,1510,1511, &end # # 144 TYR HD 96 LEU MDY 7.00 (# 4081:25 Unique 1.99, 4.51 A) &rst ixpk= 4081, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3=10.59, r4=11.34, igr1=2247,2256, igr2=1505,1506,1507,1509,1510,1511, &end # # 102 LEU MDX 96 LEU MDY 3.50 (# 4083:25 Unique 2.00, 5.52 A) &rst ixpk= 4083, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1591,1592,1593,1595,1596,1597, igr2=1505,1506,1507,1509,1510,1511, &end # # 120 VAL MGX 96 LEU MDY 5.50 (# 4084:25 Unique 2.15, 6.25 A) &rst ixpk= 4084, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.99, r4=10.74, igr1=1875,1876,1877,1879,1880,1881, igr2=1505,1506,1507,1509,1510,1511, &end # # 97 SER HN 96 LEU HA 4.50 (# 4085:25 Unique 3.41, 3.43 A) &rst ixpk= 4085, nxpk= 25, iat=1515,1498, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 98 MET HG+ 98 MET HB+ 2.80 (# 4086:25 Unique 2.39, 2.72 A) &rst ixpk= 4086, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1533,1534, igr2=1530,1531, &end # # 98 MET HG+ 98 MET HB- 2.80 (# 4087:25 Unique 2.39, 2.72 A) &rst ixpk= 4087, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1533,1534, igr2=1530,1531, &end # # 102 LEU HB- 99 ALA MB 2.80 (# 4090:25 Unique 2.00, 3.09 A) &rst ixpk= 4090, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1586,1587, igr2=1547,1548,1549, &end # # 102 LEU HB+ 99 ALA MB 2.80 (# 4091:25 Unique 2.00, 3.09 A) &rst ixpk= 4091, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1586,1587, igr2=1547,1548,1549, &end # # 100 PRO HD- 99 ALA HA 4.50 (# 4095:25 Unique 1.92, 2.25 A) &rst ixpk= 4095, nxpk= 25, iat= -1,1545, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1554,1555, &end # # 100 PRO HD+ 99 ALA HA 3.50 (# 4096:25 Unique 1.92, 2.25 A) &rst ixpk= 4096, nxpk= 25, iat= -1,1545, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1554,1555, &end # # 99 ALA HN 99 ALA HA 7.00 (# 4097:25 Unique 2.90, 2.90 A) &rst ixpk= 4097, nxpk= 25, iat=1543,1545, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 100 PRO HA 0 AMB 25-1:4098 3.50 (# 4098:25 Single Ambig) &rst ixpk= 4098, nxpk= 25, iat=1563, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr2=1557,1558,1557,1558, &end # # 0 AMB 25-2:4099 0 AMB 25-1:4099 2.80 (# 4099:25 Double Ambig) &rst ixpk= 4099, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.44, r4= 5.19, igr1=1554,1555,1554,1555, igr2=1557,1558,1557,1558, &end # # 100 PRO HD- 100 PRO HG- 2.80 (# 4100:25 Unique 2.30, 2.58 A) &rst ixpk= 4100, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1554,1555, igr2=1557,1558, &end # # 0 AMB 25-2:4101 0 AMB 25-1:4101 2.80 (# 4101:25 Double Ambig) &rst ixpk= 4101, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1=1563,1528, igr2=1554,1555,1554,1555, &end # # 50 ALA HA 0 AMB 25-1:4103 3.50 (# 4103:25 Single Ambig) &rst ixpk= 4103, nxpk= 25, iat= 803, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 815, 816, 815, 816, 818, 819, &end # # 101 GLU HB- 101 GLU HG- 2.80 (# 4104:25 Unique 2.22, 2.70 A) &rst ixpk= 4104, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1571,1572, igr2=1574,1575, &end # # 102 LEU MDY 102 LEU HB+ 3.50 (# 4105:25 Unique 1.96, 3.21 A) &rst ixpk= 4105, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1591,1592,1593,1595,1596,1597, igr2=1586,1587, &end # # 102 LEU HA 102 LEU HG 5.50 (# 4106:25 Unique 3.62, 3.64 A) &rst ixpk= 4106, nxpk= 25, iat=1584,1589, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 102 LEU MDY 102 LEU HG 2.80 (# 4107:25 Unique 2.22, 2.63 A) &rst ixpk= 4107, nxpk= 25, iat= -1,1589, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1591,1592,1593,1595,1596,1597, &end # # 102 LEU MDX 102 LEU HG 2.80 (# 4108:25 Unique 2.22, 2.63 A) &rst ixpk= 4108, nxpk= 25, iat= -1,1589, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1591,1592,1593,1595,1596,1597, &end # # 102 LEU HB- 102 LEU MDX 2.80 (# 4109:25 Unique 1.96, 3.21 A) &rst ixpk= 4109, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1586,1587, igr2=1591,1592,1593,1595,1596,1597, &end # # 102 LEU HB- 102 LEU MDY 2.80 (# 4110:25 Unique 1.96, 3.21 A) &rst ixpk= 4110, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1586,1587, igr2=1591,1592,1593,1595,1596,1597, &end # # 96 LEU HB- 102 LEU MDY 3.50 (# 4111:25 Unique 4.19, 6.22 A) &rst ixpk= 4111, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1500,1501, igr2=1591,1592,1593,1595,1596,1597, &end # # 0 AMB 25-2:4112 102 LEU MDY 3.50 (# 4112:25 Single Ambig) &rst ixpk= 4112, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.80, r4= 7.55, igr1=1547,1548,1549,1444,1445,1446,1448,1449,1450, igr2=1591,1592,1593,1595,1596,1597, &end # # 103 THR HN 102 LEU MDY 7.00 (# 4113:25 Unique 1.98, 4.08 A) &rst ixpk= 4113, nxpk= 25, iat=1601, -1, r1= 0.00, r2= 1.80, r3= 9.44, r4=10.19, igr2=1591,1592,1593,1595,1596,1597, &end # # 142 LEU HN 104 THR MG2 7.00 (# 4114:25 Unique 3.33, 4.14 A) &rst ixpk= 4114, nxpk= 25, iat=2210, -1, r1= 0.00, r2= 1.80, r3= 8.41, r4= 9.16, igr2=1621,1622,1623, &end # # 122 PHE HD 104 THR MG2 7.00 (# 4115:25 Unique 2.81, 4.53 A) &rst ixpk= 4115, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.44, r4=10.19, igr1=1900,1908, igr2=1621,1622,1623, &end # # 141 ASN HN 105 ASN HA 5.50 (# 4120:25 Unique 4.69, 4.76 A) &rst ixpk= 4120, nxpk= 25, iat=2196,1631, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 106 VAL HA 105 ASN HA 5.50 (# 4121:25 Unique 4.40, 4.51 A) &rst ixpk= 4121, nxpk= 25, iat=1645,1631, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 104 THR MG2 106 VAL HB 7.00 (# 4123:25 Unique 3.87, 4.99 A) &rst ixpk= 4123, nxpk= 25, iat= -1,1647, r1= 0.00, r2= 1.80, r3= 8.41, r4= 9.16, igr1=1621,1622,1623, &end # # 106 VAL HA 106 VAL MGX 3.50 (# 4125:25 Unique 2.36, 3.45 A) &rst ixpk= 4125, nxpk= 25, iat=1645, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1649,1650,1651,1653,1654,1655, &end # # 142 LEU MDX 106 VAL MGX 4.50 (# 4126:25 Unique 2.11, 4.89 A) &rst ixpk= 4126, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.18, r4= 8.93, igr1=2219,2220,2221,2223,2224,2225, igr2=1649,1650,1651,1653,1654,1655, &end # # 140 LEU HG 106 VAL MGX 3.50 (# 4128:25 Unique 3.54, 5.33 A) &rst ixpk= 4128, nxpk= 25, iat=2184, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1649,1650,1651,1653,1654,1655, &end # # 0 AMB 25-2:4129 0 AMB 25-1:4129 2.80 (# 4129:25 Double Ambig) &rst ixpk= 4129, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.41, r4= 7.16, igr1= 15, 16, 17, 928, 929, 928, 929, 276, igr2=1297,1298,1299,1301,1302,1303, 27, 28, 29, 31, 32, 33, 278, 279, 280, 282, 283, 284, &end # # 140 LEU HG 108 GLU HA 3.50 (# 4131:25 Unique 3.24, 3.45 A) &rst ixpk= 4131, nxpk= 25, iat=2184,1675, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 108 GLU HN 108 GLU HG- 5.50 (# 4132:25 Unique 3.83, 4.03 A) &rst ixpk= 4132, nxpk= 25, iat=1673, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1680,1681, &end # # 109 GLN HB+ 109 GLN HG- 2.80 (# 4133:25 Unique 2.21, 2.70 A) &rst ixpk= 4133, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1692,1693, igr2=1695,1696, &end # # 0 AMB 25-2:4134 0 AMB 25-1:4134 2.80 (# 4134:25 Double Ambig) &rst ixpk= 4134, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1= 225,1690, igr2= 230, 231,1695,1696, &end # # 0 AMB 25-2:4135 109 GLN HB- 7.00 (# 4135:25 Single Ambig) &rst ixpk= 4135, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.90, r4=10.65, igr1=1700,1701,2133,2138, igr2=1692,1693, &end # # 109 GLN HE2+ 109 GLN HB- 7.00 (# 4136:25 Unique 2.22, 3.44 A) &rst ixpk= 4136, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.82, r4= 9.57, igr1=1700,1701, igr2=1692,1693, &end # # 106 VAL MGY 110 ASN HB- 7.00 (# 4137:25 Unique 3.73, 6.42 A) &rst ixpk= 4137, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3=10.59, r4=11.34, igr1=1649,1650,1651,1653,1654,1655, igr2=1709,1710, &end # # 112 GLN HN 111 GLU HA 7.00 (# 4138:25 Unique 3.42, 3.44 A) &rst ixpk= 4138, nxpk= 25, iat=1734,1721, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 111 GLU HG- 111 GLU HA 2.80 (# 4139:25 Unique 2.18, 2.99 A) &rst ixpk= 4139, nxpk= 25, iat= -1,1721, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1726,1727, &end # # 0 AMB 25-2:4142 0 AMB 25-1:4142 5.50 (# 4142:25 Double Ambig) &rst ixpk= 4142, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1761,1825, igr2=1736,1849, &end # # 119 LYS HG- 119 LYS HA 3.50 (# 4143:25 Unique 2.04, 2.96 A) &rst ixpk= 4143, nxpk= 25, iat= -1,1849, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1854,1855, &end # # 0 AMB 25-2:4144 119 LYS HA 4.50 (# 4144:25 Single Ambig) &rst ixpk= 4144, nxpk= 25, iat= -1,1849, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1875,1876,1877,1879,1880,1881,1875,1876,1877,1879, 1880,1881, &end # # 24 VAL MGX 36 ARG HB- 5.50 (# 4145:25 Unique 3.02, 7.13 A) &rst ixpk= 4145, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1= 393, 394, 395, 397, 398, 399, igr2= 568, 569, &end # # 106 VAL MGX 113 ALA MB 3.50 (# 4146:25 Unique 1.96, 4.36 A) &rst ixpk= 4146, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1649,1650,1651,1653,1654,1655, igr2=1755,1756,1757, &end # # 106 VAL MGY 114 VAL HA 2.80 (# 4147:25 Unique 2.47, 3.98 A) &rst ixpk= 4147, nxpk= 25, iat= -1,1763, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1649,1650,1651,1653,1654,1655, &end # # 117 TYR HD 114 VAL HA 7.00 (# 4148:25 Unique 4.85, 5.39 A) &rst ixpk= 4148, nxpk= 25, iat= -1,1763, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr1=1812,1821, &end # # 140 LEU HG 114 VAL MGX 4.50 (# 4149:25 Unique 4.81, 6.30 A) &rst ixpk= 4149, nxpk= 25, iat=2184, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1767,1768,1769,1771,1772,1773, &end # # 0 AMB 25-2:4150 114 VAL MGX 3.50 (# 4150:25 Single Ambig) &rst ixpk= 4150, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1829,1830,1829,1830,1677,1678, igr2=1767,1768,1769,1771,1772,1773, &end # # 110 ASN HN 114 VAL MGX 4.50 (# 4151:25 Unique 3.82, 6.84 A) &rst ixpk= 4151, nxpk= 25, iat=1705, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1767,1768,1769,1771,1772,1773, &end # # 53 TRP HE1 68 LEU MDX 5.50 (# 4152:25 Unique 4.99, 6.79 A) &rst ixpk= 4152, nxpk= 25, iat= 854, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2=1094,1095,1096,1098,1099,1100, &end # # 58 GLU HA 2 VAL MGX 4.50 (# 4153:25 Unique 2.14, 4.79 A) &rst ixpk= 4153, nxpk= 25, iat= 926, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 27, 28, 29, 31, 32, 33, &end # # 2 VAL HA 2 VAL MGY 2.80 (# 4154:25 Unique 2.23, 3.17 A) &rst ixpk= 4154, nxpk= 25, iat= 23, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2= 27, 28, 29, 31, 32, 33, &end # # 0 AMB 25-2:4155 0 AMB 25-1:4155 5.50 (# 4155:25 Double Ambig) &rst ixpk= 4155, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3=10.49, r4=11.24, igr1=1342,1343,1838,1839, igr2=1297,1298,1299,1301,1302,1303,1767,1768,1769,1771, 1772,1773, &end # # 0 AMB 25-2:4156 116 PHE HA 5.50 (# 4156:25 Single Ambig) &rst ixpk= 4156, nxpk= 25, iat= -1,1786, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1=1779,1780,1806, &end # # 116 PHE HD 116 PHE HB+ 4.50 (# 4157:25 Unique 2.33, 3.03 A) &rst ixpk= 4157, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1792,1800, igr2=1788,1789, &end # # 114 VAL HA 0 AMB 25-1:4158 5.50 (# 4158:25 Single Ambig) &rst ixpk= 4158, nxpk= 25, iat=1763, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr2=1808,1809,1808,1809, &end # # 7 ARG HA 7 ARG HB- 3.50 (# 4159:25 Unique 2.43, 2.73 A) &rst ixpk= 4159, nxpk= 25, iat= 112, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 114, 115, &end # # 118 LYS HN 118 LYS HD- 3.50 (# 4160:25 Unique 2.98, 3.52 A) &rst ixpk= 4160, nxpk= 25, iat=1825, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1835,1836, &end # # 123 LYS HA 118 LYS HD- 4.50 (# 4161:25 Unique 4.11, 4.80 A) &rst ixpk= 4161, nxpk= 25, iat=1914, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1835,1836, &end # # 119 LYS HN 118 LYS HD- 5.50 (# 4162:25 Unique 5.03, 5.39 A) &rst ixpk= 4162, nxpk= 25, iat=1847, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1835,1836, &end # # 0 AMB 25-2:4163 0 AMB 25-1:4163 5.50 (# 4163:25 Double Ambig) &rst ixpk= 4163, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.73, r4= 9.48, igr1=1779,1780, 726, 727, igr2=1835,1836, 702, 703, &end # # 118 LYS HG- 118 LYS HD- 2.80 (# 4164:25 Unique 2.25, 2.73 A) &rst ixpk= 4164, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1832,1833, igr2=1835,1836, &end # # 0 AMB 25-2:4165 0 AMB 25-1:4165 2.80 (# 4165:25 Double Ambig) &rst ixpk= 4165, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.44, r4= 5.19, igr1=1854,1855,1854,1855, igr2=1851,1852,1851,1852, &end # # 119 LYS HG- 0 AMB 25-1:4166 2.80 (# 4166:25 Single Ambig) &rst ixpk= 4166, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1=1854,1855, igr2=1851,1852,1851,1852, &end # # 119 LYS HE- 119 LYS HG+ 7.00 (# 4167:25 Unique 2.12, 3.03 A) &rst ixpk= 4167, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.82, r4= 9.57, igr1=1860,1861, igr2=1854,1855, &end # # 119 LYS HE- 119 LYS HG- 5.50 (# 4168:25 Unique 2.12, 3.03 A) &rst ixpk= 4168, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1860,1861, igr2=1854,1855, &end # # 119 LYS HN 119 LYS HG- 5.50 (# 4169:25 Unique 2.22, 3.53 A) &rst ixpk= 4169, nxpk= 25, iat=1847, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1854,1855, &end # # 0 AMB 25-2:4170 0 AMB 25-1:4170 5.50 (# 4170:25 Double Ambig) &rst ixpk= 4170, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.73, r4= 9.48, igr1=1779,1780,1806, 225, igr2=1857,1858, 702, 703, &end # # 41 ASP HA 0 AMB 25-1:4171 3.50 (# 4171:25 Single Ambig) &rst ixpk= 4171, nxpk= 25, iat= 653, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr2= 702, 703, 702, 703, &end # # 119 LYS HN 119 LYS HD- 5.50 (# 4172:25 Unique 3.31, 4.01 A) &rst ixpk= 4172, nxpk= 25, iat=1847, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1857,1858, &end # # 116 PHE HD 120 VAL MGX 3.50 (# 4175:25 Unique 3.36, 7.03 A) &rst ixpk= 4175, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1792,1800, igr2=1875,1876,1877,1879,1880,1881, &end # # 0 AMB 25-2:4177 120 VAL MGY 2.80 (# 4177:25 Single Ambig) &rst ixpk= 4177, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1=1851,1852,1851,1852, igr2=1875,1876,1877,1879,1880,1881, &end # # 92 VAL MGX 120 VAL MGY 2.80 (# 4178:25 Unique 2.31, 5.03 A) &rst ixpk= 4178, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1=1444,1445,1446,1448,1449,1450, igr2=1875,1876,1877,1879,1880,1881, &end # # 123 LYS HN 122 PHE HA 2.80 (# 4179:25 Unique 2.32, 2.35 A) &rst ixpk= 4179, nxpk= 25, iat=1912,1894, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 122 PHE HD 122 PHE HB+ 5.50 (# 4180:25 Unique 2.29, 3.04 A) &rst ixpk= 4180, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1900,1908, igr2=1896,1897, &end # # 142 LEU HB- 122 PHE HB+ 5.50 (# 4181:25 Unique 2.15, 3.12 A) &rst ixpk= 4181, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=2214,2215, igr2=1896,1897, &end # # 142 LEU MDY 122 PHE HB+ 5.50 (# 4182:25 Unique 2.53, 4.84 A) &rst ixpk= 4182, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=2219,2220,2221,2223,2224,2225, igr2=1896,1897, &end # # 123 LYS HD- 0 AMB 25-1:4183 2.80 (# 4183:25 Single Ambig) &rst ixpk= 4183, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1=1922,1923, igr2=1916,1917,1916,1917, &end # # 123 LYS HE- 0 AMB 25-1:4184 7.00 (# 4184:25 Single Ambig) &rst ixpk= 4184, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.90, r4=10.65, igr1=1925,1926, igr2=1916,1917,1916,1917, &end # # 123 LYS HE- 123 LYS HG- 5.50 (# 4185:25 Unique 2.11, 3.12 A) &rst ixpk= 4185, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1925,1926, igr2=1919,1920, &end # # 123 LYS HN 123 LYS HG+ 7.00 (# 4186:25 Unique 4.45, 4.65 A) &rst ixpk= 4186, nxpk= 25, iat=1912, -1, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr2=1919,1920, &end # # 123 LYS HA 123 LYS HG+ 7.00 (# 4187:25 Unique 2.15, 2.98 A) &rst ixpk= 4187, nxpk= 25, iat=1914, -1, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr2=1919,1920, &end # # 123 LYS HG+ 123 LYS HD- 2.80 (# 4188:25 Unique 2.22, 2.70 A) &rst ixpk= 4188, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1919,1920, igr2=1922,1923, &end # # 125 THR MG2 123 LYS HE- 4.50 (# 4189:25 Unique 3.21, 5.92 A) &rst ixpk= 4189, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1956,1957,1958, igr2=1925,1926, &end # # 124 VAL MGY 123 LYS HE- 5.50 (# 4190:25 Unique 4.71, 6.96 A) &rst ixpk= 4190, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1940,1941,1942,1944,1945,1946, igr2=1925,1926, &end # # 126 GLY HN 124 VAL MGY 4.50 (# 4192:25 Unique 2.88, 4.92 A) &rst ixpk= 4192, nxpk= 25, iat=1964, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1940,1941,1942,1944,1945,1946, &end # # 141 ASN HN 124 VAL MGY 5.50 (# 4193:25 Unique 2.96, 5.13 A) &rst ixpk= 4193, nxpk= 25, iat=2196, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2=1940,1941,1942,1944,1945,1946, &end # # 126 GLY HA- 0 AMB 25-1:4195 5.50 (# 4195:25 Single Ambig) &rst ixpk= 4195, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.90, r4= 9.65, igr1=1966,1967, igr2=1940,1941,1942,1944,1945,1946,1956,1957,1958, &end # # 141 ASN HN 126 GLY HA+ 5.50 (# 4196:25 Unique 3.48, 4.17 A) &rst ixpk= 4196, nxpk= 25, iat=2196, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1966,1967, &end # # 127 ARG HN 126 GLY HA- 2.80 (# 4197:25 Unique 2.24, 2.63 A) &rst ixpk= 4197, nxpk= 25, iat=1971, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1966,1967, &end # # 128 SER HN 127 ARG HB- 4.50 (# 4198:25 Unique 2.80, 3.44 A) &rst ixpk= 4198, nxpk= 25, iat=1995, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1975,1976, &end # # 127 ARG HE 127 ARG HG- 7.00 (# 4199:25 Unique 2.13, 3.23 A) &rst ixpk= 4199, nxpk= 25, iat=1984, -1, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr2=1978,1979, &end # # 128 SER HN 127 ARG HG- 5.50 (# 4200:25 Unique 2.88, 3.49 A) &rst ixpk= 4200, nxpk= 25, iat=1995, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1978,1979, &end # # 128 SER HN 127 ARG HG+ 5.50 (# 4201:25 Unique 2.88, 3.49 A) &rst ixpk= 4201, nxpk= 25, iat=1995, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1978,1979, &end # # 127 ARG HE 127 ARG HD- 3.50 (# 4202:25 Unique 2.30, 2.67 A) &rst ixpk= 4202, nxpk= 25, iat=1984, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1981,1982, &end # # 127 ARG HB- 127 ARG HD+ 2.80 (# 4203:25 Unique 2.38, 3.01 A) &rst ixpk= 4203, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1975,1976, igr2=1981,1982, &end # # 0 AMB 25-2:4204 0 AMB 25-1:4204 2.80 (# 4204:25 Double Ambig) &rst ixpk= 4204, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.99, r4= 5.74, igr1=1297,1298,1299,1301,1302,1303, 308, 309, igr2=1257,1258,1257,1258, &end # # 129 GLU HN 128 SER HB- 7.00 (# 4207:25 Unique 2.47, 3.28 A) &rst ixpk= 4207, nxpk= 25, iat=2006, -1, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr2=1999,2000, &end # # 130 VAL MGY 129 GLU HB+ 3.50 (# 4209:25 Unique 2.49, 4.48 A) &rst ixpk= 4209, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2027,2028,2029,2031,2032,2033, igr2=2010,2011, &end # # 130 VAL HN 129 GLU HG+ 5.50 (# 4210:25 Unique 3.99, 4.51 A) &rst ixpk= 4210, nxpk= 25, iat=2021, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=2013,2014, &end # # 129 GLU HN 130 VAL MGY 7.00 (# 4212:25 Unique 3.71, 5.44 A) &rst ixpk= 4212, nxpk= 25, iat=2006, -1, r1= 0.00, r2= 1.80, r3= 9.44, r4=10.19, igr2=2027,2028,2029,2031,2032,2033, &end # # 134 GLY HN 130 VAL MGY 5.50 (# 4213:25 Unique 3.94, 5.00 A) &rst ixpk= 4213, nxpk= 25, iat=2080, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2=2027,2028,2029,2031,2032,2033, &end # # 134 GLY HN 131 ASP HB+ 7.00 (# 4214:25 Unique 3.73, 4.67 A) &rst ixpk= 4214, nxpk= 25, iat=2080, -1, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr2=2041,2042, &end # # 24 VAL MGY 25 ASP HA 7.00 (# 4215:25 Unique 3.28, 5.32 A) &rst ixpk= 4215, nxpk= 25, iat= -1, 405, r1= 0.00, r2= 1.80, r3= 9.44, r4=10.19, igr1= 393, 394, 395, 397, 398, 399, &end # # 133 LEU HG 132 ASP HB- 4.50 (# 4216:25 Unique 2.76, 3.64 A) &rst ixpk= 4216, nxpk= 25, iat=2068, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2053,2054, &end # # 133 LEU HB+ 133 LEU HA 2.80 (# 4217:25 Unique 2.37, 2.70 A) &rst ixpk= 4217, nxpk= 25, iat= -1,2063, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=2065,2066, &end # # 132 ASP HB- 133 LEU MDY 5.50 (# 4220:25 Unique 3.87, 5.71 A) &rst ixpk= 4220, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=2053,2054, igr2=2070,2071,2072,2074,2075,2076, &end # # 135 LYS HB- 135 LYS HA 2.80 (# 4221:25 Unique 2.24, 2.47 A) &rst ixpk= 4221, nxpk= 25, iat= -1,2089, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=2091,2092, &end # # 22 ARG HA 25 ASP HB+ 3.50 (# 4222:25 Unique 2.81, 3.59 A) &rst ixpk= 4222, nxpk= 25, iat= 354, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 407, 408, &end # # 25 ASP HA 25 ASP HB+ 2.80 (# 4223:25 Unique 2.34, 2.79 A) &rst ixpk= 4223, nxpk= 25, iat= 405, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 407, 408, &end # # 135 LYS HN 135 LYS HB- 7.00 (# 4224:25 Unique 2.69, 3.23 A) &rst ixpk= 4224, nxpk= 25, iat=2087, -1, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr2=2091,2092, &end # # 135 LYS HA 135 LYS HB+ 5.50 (# 4225:25 Unique 2.24, 2.47 A) &rst ixpk= 4225, nxpk= 25, iat=2089, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=2091,2092, &end # # 135 LYS HA 135 LYS HB- 4.50 (# 4226:25 Unique 2.24, 2.47 A) &rst ixpk= 4226, nxpk= 25, iat=2089, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2091,2092, &end # # 67 LEU HB+ 52 LEU MDX 3.50 (# 4227:25 Unique 2.00, 4.96 A) &rst ixpk= 4227, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1070,1071, igr2= 834, 835, 836, 838, 839, 840, &end # # 135 LYS HB+ 135 LYS HG- 7.00 (# 4228:25 Unique 2.22, 2.72 A) &rst ixpk= 4228, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.82, r4= 9.57, igr1=2091,2092, igr2=2094,2095, &end # # 0 AMB 25-2:4229 135 LYS HG- 4.50 (# 4229:25 Single Ambig) &rst ixpk= 4229, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=2100,2101,2100,2101, igr2=2094,2095, &end # # 135 LYS HD+ 135 LYS HG- 5.50 (# 4230:25 Unique 2.26, 2.61 A) &rst ixpk= 4230, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=2097,2098, igr2=2094,2095, &end # # 135 LYS HD+ 135 LYS HG+ 4.50 (# 4231:25 Unique 2.26, 2.61 A) &rst ixpk= 4231, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2097,2098, igr2=2094,2095, &end # # 133 LEU HB- 0 AMB 25-1:4232 5.50 (# 4232:25 Single Ambig) &rst ixpk= 4232, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.78, r4= 8.53, igr1=2065,2066, igr2=2100,2101,2100,2101, &end # # 0 AMB 25-2:4233 0 AMB 25-1:4233 5.50 (# 4233:25 Double Ambig) &rst ixpk= 4233, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.73, r4= 9.48, igr1=2065,2066,2065,2066, igr2=2100,2101,2100,2101, &end # # 0 AMB 25-2:4234 136 PRO HA 4.50 (# 4234:25 Single Ambig) &rst ixpk= 4234, nxpk= 25, iat= -1,2119, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2145,2146,2110,2111, &end # # 136 PRO HG- 136 PRO HA 7.00 (# 4235:25 Unique 3.85, 3.94 A) &rst ixpk= 4235, nxpk= 25, iat= -1,2119, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr1=2113,2114, &end # # 136 PRO HA 136 PRO HG- 7.00 (# 4236:25 Unique 3.85, 3.94 A) &rst ixpk= 4236, nxpk= 25, iat=2119, -1, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr2=2113,2114, &end # # 0 AMB 25-2:4237 0 AMB 25-1:4237 5.50 (# 4237:25 Double Ambig) &rst ixpk= 4237, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.34, r4=10.09, igr1=1700,1701,2133,2138, igr2=2127,2128,2127,2128,2127,2128, &end # # 0 AMB 25-2:4238 138 PRO HA 5.50 (# 4238:25 Single Ambig) &rst ixpk= 4238, nxpk= 25, iat= -1,2154, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=2041,2042,2145,2146, &end # # 80 PRO HA 0 AMB 25-1:4240 3.50 (# 4240:25 Single Ambig) &rst ixpk= 4240, nxpk= 25, iat=1275, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr2=1269,1270,1269,1270, &end # # 128 SER HB- 139 LEU HB+ 7.00 (# 4241:25 Unique 3.70, 4.68 A) &rst ixpk= 4241, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.82, r4= 9.57, igr1=1999,2000, igr2=2162,2163, &end # # 140 LEU HG 140 LEU HB+ 3.50 (# 4242:25 Unique 2.41, 2.74 A) &rst ixpk= 4242, nxpk= 25, iat=2184, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2181,2182, &end # # 140 LEU HG 140 LEU HB- 2.80 (# 4243:25 Unique 2.41, 2.74 A) &rst ixpk= 4243, nxpk= 25, iat=2184, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=2181,2182, &end # # 126 GLY HA- 141 ASN HB+ 7.00 (# 4244:25 Unique 2.00, 3.92 A) &rst ixpk= 4244, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.82, r4= 9.57, igr1=1966,1967, igr2=2200,2201, &end # # 126 GLY HA- 141 ASN HB- 7.00 (# 4245:25 Unique 2.00, 3.92 A) &rst ixpk= 4245, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.82, r4= 9.57, igr1=1966,1967, igr2=2200,2201, &end # # 141 ASN HD2- 141 ASN HB- 7.00 (# 4246:25 Unique 2.67, 3.50 A) &rst ixpk= 4246, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.82, r4= 9.57, igr1=2205,2206, igr2=2200,2201, &end # # 124 VAL MGY 142 LEU HA 5.50 (# 4247:25 Unique 3.77, 4.99 A) &rst ixpk= 4247, nxpk= 25, iat= -1,2212, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1940,1941,1942,1944,1945,1946, &end # # 122 PHE HB- 142 LEU HA 7.00 (# 4248:25 Unique 4.13, 5.11 A) &rst ixpk= 4248, nxpk= 25, iat= -1,2212, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr1=1896,1897, &end # # 122 PHE HD 142 LEU HB- 7.00 (# 4249:25 Unique 2.43, 4.28 A) &rst ixpk= 4249, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.82, r4= 9.57, igr1=1900,1908, igr2=2214,2215, &end # # 142 LEU MDY 142 LEU HB+ 3.50 (# 4251:25 Unique 2.21, 3.27 A) &rst ixpk= 4251, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2219,2220,2221,2223,2224,2225, igr2=2214,2215, &end # # 142 LEU HA 142 LEU HG 7.00 (# 4252:25 Unique 3.55, 3.56 A) &rst ixpk= 4252, nxpk= 25, iat=2212,2217, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 104 THR MG2 142 LEU MDX 7.00 (# 4253:25 Unique 2.82, 4.95 A) &rst ixpk= 4253, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3=11.33, r4=12.08, igr1=1621,1622,1623, igr2=2219,2220,2221,2223,2224,2225, &end # # 106 VAL MGX 142 LEU MDX 2.80 (# 4254:25 Unique 2.11, 4.89 A) &rst ixpk= 4254, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1=1649,1650,1651,1653,1654,1655, igr2=2219,2220,2221,2223,2224,2225, &end # # 0 AMB 25-2:4255 142 LEU MDX 2.80 (# 4255:25 Single Ambig) &rst ixpk= 4255, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.71, r4= 6.46, igr1=1940,1941,1942,1944,1945,1946,1649,1650,1651,1653, 1654,1655, igr2=2219,2220,2221,2223,2224,2225, &end # # 0 AMB 25-2:4262 142 LEU MDY 5.50 (# 4262:25 Single Ambig) &rst ixpk= 4262, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1643,1934, igr2=2219,2220,2221,2223,2224,2225, &end # # 122 PHE HD 142 LEU MDY 5.50 (# 4264:25 Unique 3.97, 6.21 A) &rst ixpk= 4264, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1900,1908, igr2=2219,2220,2221,2223,2224,2225, &end # # 142 LEU HG 142 LEU MDY 2.80 (# 4266:25 Unique 2.23, 2.63 A) &rst ixpk= 4266, nxpk= 25, iat=2217, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=2219,2220,2221,2223,2224,2225, &end # # 103 THR HA 143 ALA HA 2.80 (# 4269:25 Unique 2.20, 2.25 A) &rst ixpk= 4269, nxpk= 25, iat=1603,2231, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 122 PHE HB+ 144 TYR HA 7.00 (# 4271:25 Unique 4.54, 4.83 A) &rst ixpk= 4271, nxpk= 25, iat= -1,2241, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr1=1896,1897, &end # # 145 VAL HN 144 TYR HB+ 4.50 (# 4273:25 Unique 4.20, 4.40 A) &rst ixpk= 4273, nxpk= 25, iat=2260, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2243,2244, &end # # 145 VAL HN 144 TYR HB- 5.50 (# 4274:25 Unique 4.20, 4.40 A) &rst ixpk= 4274, nxpk= 25, iat=2260, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=2243,2244, &end # # 146 GLY HN 145 VAL HA 3.50 (# 4275:25 Unique 3.28, 3.43 A) &rst ixpk= 4275, nxpk= 25, iat=2276,2262, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 25-2:4276 145 VAL HB 4.50 (# 4276:25 Single Ambig) &rst ixpk= 4276, nxpk= 25, iat= -1,2264, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=1919,1920,2233,2234,2235, &end # # 144 TYR HA 145 VAL HB 7.00 (# 4277:25 Unique 4.58, 4.63 A) &rst ixpk= 4277, nxpk= 25, iat=2241,2264, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 0 AMB 25-2:4278 145 VAL HB 5.50 (# 4278:25 Single Ambig) &rst ixpk= 4278, nxpk= 25, iat= -1,2264, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=2278,2279,1887,1888, &end # # 125 THR MG2 145 VAL MGX 4.50 (# 4280:25 Unique 3.95, 6.12 A) &rst ixpk= 4280, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1=1956,1957,1958, igr2=2266,2267,2268,2270,2271,2272, &end # # 146 GLY HA- 145 VAL MGX 5.50 (# 4282:25 Unique 3.55, 6.09 A) &rst ixpk= 4282, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=2278,2279, igr2=2266,2267,2268,2270,2271,2272, &end # # 147 ALA HN 145 VAL MGY 5.50 (# 4283:25 Unique 2.64, 5.93 A) &rst ixpk= 4283, nxpk= 25, iat=2283, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2=2266,2267,2268,2270,2271,2272, &end # # 0 AMB 25-2:4284 147 ALA HA 7.00 (# 4284:25 Single Ambig) &rst ixpk= 4284, nxpk= 25, iat= -1,2285, r1= 0.00, r2= 1.80, r3=10.59, r4=11.34, igr1=2266,2267,2268,2270,2271,2272,2266,2267,2268,2270, 2271,2272, &end # # 0 AMB 25-2:4286 25 ASP HA 5.50 (# 4286:25 Single Ambig) &rst ixpk= 4286, nxpk= 25, iat= -1, 405, r1= 0.00, r2= 1.80, r3= 7.19, r4= 7.94, igr1= 419, 420, 421, 356, 357, &end # # 20 TRP HZ2 24 VAL MGX 5.50 (# 4287:25 Unique 3.49, 5.43 A) &rst ixpk= 4287, nxpk= 25, iat= 330, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2= 393, 394, 395, 397, 398, 399, &end # # 20 TRP HH2 24 VAL MGX 5.50 (# 4288:25 Unique 3.76, 5.75 A) &rst ixpk= 4288, nxpk= 25, iat= 332, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2= 393, 394, 395, 397, 398, 399, &end # # 25 ASP HA 24 VAL MGX 7.00 (# 4290:25 Unique 3.28, 5.32 A) &rst ixpk= 4290, nxpk= 25, iat= 405, -1, r1= 0.00, r2= 1.80, r3= 9.44, r4=10.19, igr2= 393, 394, 395, 397, 398, 399, &end # # 28 HIS HB- 24 VAL MGX 3.50 (# 4291:25 Unique 2.00, 4.28 A) &rst ixpk= 4291, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 443, 444, igr2= 393, 394, 395, 397, 398, 399, &end # # 20 TRP HZ2 24 VAL MGY 5.50 (# 4292:25 Unique 3.49, 5.43 A) &rst ixpk= 4292, nxpk= 25, iat= 330, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2= 393, 394, 395, 397, 398, 399, &end # # 77 PHE HE 24 VAL MGY 7.00 (# 4293:25 Unique 2.29, 7.66 A) &rst ixpk= 4293, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3=10.59, r4=11.34, igr1=1224,1228, igr2= 393, 394, 395, 397, 398, 399, &end # # 0 AMB 25-2:4294 24 VAL MGY 7.00 (# 4294:25 Single Ambig) &rst ixpk= 4294, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3=10.59, r4=11.34, igr1= 577, 403, igr2= 393, 394, 395, 397, 398, 399, &end # # 23 SER HN 24 VAL MGY 7.00 (# 4295:25 Unique 3.68, 5.88 A) &rst ixpk= 4295, nxpk= 25, iat= 376, -1, r1= 0.00, r2= 1.80, r3= 9.44, r4=10.19, igr2= 393, 394, 395, 397, 398, 399, &end # # 0 AMB 25-2:4297 98 MET ME 7.00 (# 4297:25 Single Ambig) &rst ixpk= 4297, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3=10.59, r4=11.34, igr1=1473,1474, 848, 849, igr2=1537,1538,1539, &end # # 66 MET HG+ 73 MET ME 5.50 (# 4302:25 Unique 4.76, 5.91 A) &rst ixpk= 4302, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1056,1057, igr2=1167,1168,1169, &end # # 66 MET HG- 73 MET ME 4.50 (# 4303:25 Unique 4.76, 5.91 A) &rst ixpk= 4303, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1056,1057, igr2=1167,1168,1169, &end # # 104 THR HB 73 MET ME 3.50 (# 4304:25 Unique 1.98, 3.19 A) &rst ixpk= 4304, nxpk= 25, iat=1619, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1167,1168,1169, &end # # 0 AMB 25-2:4305 73 MET ME 7.00 (# 4305:25 Single Ambig) &rst ixpk= 4305, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.44, r4=10.19, igr1=1629,1214, igr2=1167,1168,1169, &end # # 28 HIS HN 27 THR MG2 5.50 (# 4307:25 Unique 3.95, 5.03 A) &rst ixpk= 4307, nxpk= 25, iat= 439, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr2= 431, 432, 433, &end # # 57 ASN HD2+ 1 MET ME 7.00 (# 4308:25 Unique 3.67, 5.92 A) &rst ixpk= 4308, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.44, r4=10.19, igr1= 919, 920, igr2= 15, 16, 17, &end # # 3 ILE HG1- 1 MET ME 5.50 (# 4309:25 Unique 3.59, 4.85 A) &rst ixpk= 4309, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 47, 48, igr2= 15, 16, 17, &end # # 53 TRP HD1 53 TRP HB+ 7.00 (# 4310:25 Unique 2.79, 3.34 A) &rst ixpk= 4310, nxpk= 25, iat= 852, -1, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr2= 848, 849, &end # # 82 VAL HB 85 CYS HB- 5.50 (# 4311:25 Unique 2.26, 3.17 A) &rst ixpk= 4311, nxpk= 25, iat=1295, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1342,1343, &end # # 85 CYS HB+ 82 VAL HB 5.50 (# 4312:25 Unique 2.26, 3.17 A) &rst ixpk= 4312, nxpk= 25, iat= -1,1295, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1342,1343, &end # # 28 HIS HA 28 HIS HB- 7.00 (# 4313:25 Unique 2.40, 2.66 A) &rst ixpk= 4313, nxpk= 25, iat= 441, -1, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr2= 443, 444, &end # # 28 HIS HA 28 HIS HB+ 5.50 (# 4314:25 Unique 2.40, 2.66 A) &rst ixpk= 4314, nxpk= 25, iat= 441, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 443, 444, &end # # 31 LEU MDY 28 HIS HB- 5.50 (# 4315:25 Unique 2.00, 5.12 A) &rst ixpk= 4315, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1= 497, 498, 499, 501, 502, 503, igr2= 443, 444, &end # # 22 ARG HA 22 ARG HB+ 4.50 (# 4318:25 Unique 2.26, 2.72 A) &rst ixpk= 4318, nxpk= 25, iat= 354, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 356, 357, &end # # 0 AMB 25-2:4319 35 TYR HB- 3.50 (# 4319:25 Single Ambig) &rst ixpk= 4319, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=2133,2138,1700,1701, igr2= 547, 548, &end # # 35 TYR HD 35 TYR HB- 4.50 (# 4320:25 Unique 2.30, 3.06 A) &rst ixpk= 4320, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 551, 560, igr2= 547, 548, &end # # 89 ARG HG+ 93 GLU HG+ 4.50 (# 4322:25 Unique 3.33, 4.54 A) &rst ixpk= 4322, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1386,1387, igr2=1461,1462, &end # # 89 ARG HG+ 93 GLU HG- 3.50 (# 4323:25 Unique 3.33, 4.54 A) &rst ixpk= 4323, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1386,1387, igr2=1461,1462, &end # # 131 ASP HB+ 131 ASP HA 3.50 (# 4324:25 Unique 2.34, 2.75 A) &rst ixpk= 4324, nxpk= 25, iat= -1,2039, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2041,2042, &end # # 77 PHE HD 77 PHE HA 4.50 (# 4325:25 Unique 3.25, 3.50 A) &rst ixpk= 4325, nxpk= 25, iat= -1,1216, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1222,1230, &end # # 20 TRP HH2 0 AMB 25-1:4326 4.50 (# 4326:25 Single Ambig) &rst ixpk= 4326, nxpk= 25, iat= 332, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr2= 640, 641, 640, 641, &end # # 0 AMB 25-2:4327 68 LEU MDX 5.50 (# 4327:25 Single Ambig) &rst ixpk= 4327, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1515, 852, igr2=1094,1095,1096,1098,1099,1100, &end # # 53 TRP HE3 98 MET ME 7.00 (# 4328:25 Unique 6.59, 7.82 A) &rst ixpk= 4328, nxpk= 25, iat= 863, -1, r1= 0.00, r2= 1.80, r3= 8.41, r4= 9.16, igr2=1537,1538,1539, &end # # 28 HIS HN 28 HIS HB- 5.50 (# 4329:25 Unique 2.48, 3.41 A) &rst ixpk= 4329, nxpk= 25, iat= 439, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 443, 444, &end # # 28 HIS HN 28 HIS HB+ 7.00 (# 4330:25 Unique 2.48, 3.41 A) &rst ixpk= 4330, nxpk= 25, iat= 439, -1, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr2= 443, 444, &end # # 0 AMB 25-2:4331 0 AMB 25-1:4331 3.50 (# 4331:25 Double Ambig) &rst ixpk= 4331, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 403, 288, igr2= 354, 225, &end # # 146 GLY HN 145 VAL MGY 4.50 (# 4332:25 Unique 3.10, 4.74 A) &rst ixpk= 4332, nxpk= 25, iat=2276, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=2266,2267,2268,2270,2271,2272, &end # # 63 VAL HN 56 VAL MGY 3.50 (# 4333:25 Unique 3.73, 5.67 A) &rst ixpk= 4333, nxpk= 25, iat=1006, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 900, 901, 902, 904, 905, 906, &end # # 50 ALA HN 48 PRO HA 7.00 (# 4334:25 Unique 3.94, 3.97 A) &rst ixpk= 4334, nxpk= 25, iat= 801, 782, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 3 ILE HA 3 ILE HN 3.50 (# 0:15 Unique 2.94, 2.94 A) &rst ixpk= 0, nxpk= 15, iat= 39, 37, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, rk2=20.0, rk3=20.0, ir6=1, ialtd=1, &end # # 2 VAL HA 3 ILE HN 2.80 (# 1:15 Unique 2.22, 2.25 A) &rst ixpk= 1, nxpk= 15, iat= 23, 37, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 3 ILE HB 3 ILE HN 2.80 (# 2:15 Unique 2.83, 2.83 A) &rst ixpk= 2, nxpk= 15, iat= 41, 37, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 2 VAL HB 3 ILE HN 5.50 (# 3:15 Unique 3.80, 3.90 A) &rst ixpk= 3, nxpk= 15, iat= 25, 37, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 3 ILE HG1- 3 ILE HN 3.50 (# 4:15 Unique 2.79, 3.49 A) &rst ixpk= 4, nxpk= 15, iat= -1, 37, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 47, 48, &end # # 3 ILE HG1+ 3 ILE HN 3.50 (# 5:15 Unique 2.79, 3.49 A) &rst ixpk= 5, nxpk= 15, iat= -1, 37, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 47, 48, &end # # 2 VAL MGX 3 ILE HN 3.50 (# 6:15 Unique 1.97, 3.81 A) &rst ixpk= 6, nxpk= 15, iat= -1, 37, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 27, 28, 29, 31, 32, 33, &end # # 2 VAL MGY 3 ILE HN 2.80 (# 7:15 Unique 1.97, 3.81 A) &rst ixpk= 7, nxpk= 15, iat= -1, 37, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 27, 28, 29, 31, 32, 33, &end # # 3 ILE MD1 3 ILE HN 4.50 (# 8:15 Unique 4.16, 4.61 A) &rst ixpk= 8, nxpk= 15, iat= -1, 37, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 50, 51, 52, &end # # 3 ILE MG2 3 ILE HN 4.50 (# 9:15 Unique 4.55, 4.75 A) &rst ixpk= 9, nxpk= 15, iat= -1, 37, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 43, 44, 45, &end # # 3 ILE MD1 4 SER HN 3.50 (# 10:15 Unique 3.65, 4.65 A) &rst ixpk= 10, nxpk= 15, iat= -1, 56, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 50, 51, 52, &end # # 3 ILE MG2 4 SER HN 2.80 (# 11:15 Unique 2.22, 2.71 A) &rst ixpk= 11, nxpk= 15, iat= -1, 56, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 43, 44, 45, &end # # 0 AMB 15-2:12 4 SER HN 2.80 (# 12:15 Single Ambig) &rst ixpk= 12, nxpk= 15, iat= -1, 56, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1= 900, 901, 902, 904, 905, 906, 77, 78, &end # # 0 AMB 15-2:14 4 SER HN 4.50 (# 14:15 Single Ambig) &rst ixpk= 14, nxpk= 15, iat= -1, 56, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 77, 78, 47, 48, &end # # 3 ILE HB 4 SER HN 4.50 (# 15:15 Unique 3.63, 3.64 A) &rst ixpk= 15, nxpk= 15, iat= 41, 56, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 4 SER HB- 4 SER HN 3.50 (# 16:15 Unique 3.19, 3.62 A) &rst ixpk= 16, nxpk= 15, iat= -1, 56, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 60, 61, &end # # 4 SER HB+ 4 SER HN 4.50 (# 17:15 Unique 3.19, 3.62 A) &rst ixpk= 17, nxpk= 15, iat= -1, 56, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 60, 61, &end # # 4 SER HA 4 SER HN 3.50 (# 18:15 Unique 2.88, 2.89 A) &rst ixpk= 18, nxpk= 15, iat= 58, 56, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 3 ILE HA 4 SER HN 2.80 (# 20:15 Unique 2.31, 2.32 A) &rst ixpk= 20, nxpk= 15, iat= 39, 56, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 57 ASN HA 4 SER HN 4.50 (# 21:15 Unique 3.42, 3.65 A) &rst ixpk= 21, nxpk= 15, iat= 912, 56, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 55 ALA HA 4 SER HN 5.50 (# 22:15 Unique 4.32, 4.43 A) &rst ixpk= 22, nxpk= 15, iat= 886, 56, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 56 VAL HA 4 SER HN 5.50 (# 23:15 Unique 4.86, 5.03 A) &rst ixpk= 23, nxpk= 15, iat= 896, 56, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 56 VAL HN 4 SER HN 3.50 (# 24:15 Unique 3.40, 3.50 A) &rst ixpk= 24, nxpk= 15, iat= 894, 56, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 5 ILE MG2 5 ILE HN 4.50 (# 25:15 Unique 4.49, 4.73 A) &rst ixpk= 25, nxpk= 15, iat= -1, 67, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 73, 74, 75, &end # # 5 ILE MD1 5 ILE HN 4.50 (# 26:15 Unique 3.56, 4.46 A) &rst ixpk= 26, nxpk= 15, iat= -1, 67, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 80, 81, 82, &end # # 5 ILE HG1+ 5 ILE HN 2.80 (# 27:15 Unique 2.56, 3.43 A) &rst ixpk= 27, nxpk= 15, iat= -1, 67, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 77, 78, &end # # 5 ILE HG1- 5 ILE HN 3.50 (# 28:15 Unique 2.56, 3.43 A) &rst ixpk= 28, nxpk= 15, iat= -1, 67, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 77, 78, &end # # 5 ILE HB 5 ILE HN 2.80 (# 29:15 Unique 2.79, 2.80 A) &rst ixpk= 29, nxpk= 15, iat= 71, 67, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 4 SER HB- 5 ILE HN 2.80 (# 30:15 Unique 2.60, 2.90 A) &rst ixpk= 30, nxpk= 15, iat= -1, 67, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 60, 61, &end # # 4 SER HB+ 5 ILE HN 2.80 (# 31:15 Unique 2.60, 2.90 A) &rst ixpk= 31, nxpk= 15, iat= -1, 67, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 60, 61, &end # # 4 SER HA 5 ILE HN 2.80 (# 32:15 Unique 2.34, 2.42 A) &rst ixpk= 32, nxpk= 15, iat= 58, 67, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 5 ILE HA 5 ILE HN 3.50 (# 33:15 Unique 2.94, 2.94 A) &rst ixpk= 33, nxpk= 15, iat= 69, 67, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 4 SER HN 5 ILE HN 5.50 (# 34:15 Unique 4.36, 4.38 A) &rst ixpk= 34, nxpk= 15, iat= 56, 67, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 5 ILE MG2 6 ARG HN 2.80 (# 35:15 Unique 2.24, 3.16 A) &rst ixpk= 35, nxpk= 15, iat= -1, 86, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 73, 74, 75, &end # # 5 ILE MD1 6 ARG HN 5.50 (# 36:15 Unique 3.73, 4.76 A) &rst ixpk= 36, nxpk= 15, iat= -1, 86, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1= 80, 81, 82, &end # # 0 AMB 15-2:37 6 ARG HN 4.50 (# 37:15 Single Ambig) &rst ixpk= 37, nxpk= 15, iat= -1, 86, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 900, 901, 902, 904, 905, 906,1428,1429,1430,1432, 1433,1434, &end # # 54 VAL MGX 6 ARG HN 3.50 (# 38:15 Unique 2.92, 5.14 A) &rst ixpk= 38, nxpk= 15, iat= -1, 86, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 874, 875, 876, 878, 879, 880, &end # # 0 AMB 15-2:39 6 ARG HN 3.50 (# 39:15 Single Ambig) &rst ixpk= 39, nxpk= 15, iat= -1, 86, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1= 900, 901, 902, 904, 905, 906, 77, 78, 117, 118, &end # # 54 VAL MGY 6 ARG HN 4.50 (# 40:15 Unique 2.92, 5.14 A) &rst ixpk= 40, nxpk= 15, iat= -1, 86, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 874, 875, 876, 878, 879, 880, &end # # 6 ARG HG- 6 ARG HN 3.50 (# 41:15 Unique 2.07, 2.87 A) &rst ixpk= 41, nxpk= 15, iat= -1, 86, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 93, 94, &end # # 6 ARG HG+ 6 ARG HN 2.80 (# 42:15 Unique 2.07, 2.87 A) &rst ixpk= 42, nxpk= 15, iat= -1, 86, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 93, 94, &end # # 6 ARG HB- 6 ARG HN 5.50 (# 43:15 Unique 3.23, 3.60 A) &rst ixpk= 43, nxpk= 15, iat= -1, 86, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 90, 91, &end # # 6 ARG HB+ 6 ARG HN 4.50 (# 44:15 Unique 3.23, 3.60 A) &rst ixpk= 44, nxpk= 15, iat= -1, 86, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 90, 91, &end # # 0 AMB 15-2:45 6 ARG HN 5.50 (# 45:15 Single Ambig) &rst ixpk= 45, nxpk= 15, iat= -1, 86, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 96, 97, 96, 97, &end # # 142 LEU HG 142 LEU HN 2.80 (# 46:15 Unique 2.23, 2.31 A) &rst ixpk= 46, nxpk= 15, iat=2217,2210, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 6 ARG HA 6 ARG HN 3.50 (# 47:15 Unique 2.89, 2.92 A) &rst ixpk= 47, nxpk= 15, iat= 88, 86, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 5 ILE HA 6 ARG HN 2.80 (# 48:15 Unique 2.17, 2.20 A) &rst ixpk= 48, nxpk= 15, iat= 69, 86, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 54 VAL HN 6 ARG HN 3.50 (# 50:15 Unique 2.49, 2.57 A) &rst ixpk= 50, nxpk= 15, iat= 868, 86, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 7 ARG HG- 7 ARG HN 2.80 (# 51:15 Unique 2.61, 2.99 A) &rst ixpk= 51, nxpk= 15, iat= -1, 110, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 117, 118, &end # # 6 ARG HG- 7 ARG HN 5.50 (# 52:15 Unique 2.63, 3.65 A) &rst ixpk= 52, nxpk= 15, iat= -1, 110, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 93, 94, &end # # 0 AMB 15-2:53 7 ARG HN 2.80 (# 53:15 Single Ambig) &rst ixpk= 53, nxpk= 15, iat= -1, 110, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 117, 118, 93, 94, &end # # 7 ARG HB- 7 ARG HN 2.80 (# 54:15 Unique 2.52, 3.11 A) &rst ixpk= 54, nxpk= 15, iat= -1, 110, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 114, 115, &end # # 0 AMB 15-2:55 7 ARG HN 2.80 (# 55:15 Single Ambig) &rst ixpk= 55, nxpk= 15, iat= -1, 110, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 90, 91, 114, 115, &end # # 6 ARG HB+ 7 ARG HN 2.80 (# 56:15 Unique 1.92, 2.72 A) &rst ixpk= 56, nxpk= 15, iat= -1, 110, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 90, 91, &end # # 0 AMB 15-2:57 7 ARG HN 3.50 (# 57:15 Single Ambig) &rst ixpk= 57, nxpk= 15, iat= -1, 110, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 96, 97, 96, 97, &end # # 7 ARG HA 7 ARG HN 3.50 (# 58:15 Unique 2.92, 2.93 A) &rst ixpk= 58, nxpk= 15, iat= 112, 110, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 6 ARG HA 7 ARG HN 2.80 (# 59:15 Unique 2.65, 2.69 A) &rst ixpk= 59, nxpk= 15, iat= 88, 110, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 53 TRP HZ3 7 ARG HN 4.50 (# 60:15 Unique 4.35, 4.50 A) &rst ixpk= 60, nxpk= 15, iat= 861, 110, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 8 SER HN 7 ARG HN 4.50 (# 61:15 Unique 4.54, 4.55 A) &rst ixpk= 61, nxpk= 15, iat= 134, 110, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 54 VAL MGX 8 SER HN 3.50 (# 62:15 Unique 3.00, 4.74 A) &rst ixpk= 62, nxpk= 15, iat= -1, 134, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 874, 875, 876, 878, 879, 880, &end # # 54 VAL MGY 8 SER HN 5.50 (# 63:15 Unique 3.00, 4.74 A) &rst ixpk= 63, nxpk= 15, iat= -1, 134, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 874, 875, 876, 878, 879, 880, &end # # 0 AMB 15-2:64 8 SER HN 4.50 (# 64:15 Single Ambig) &rst ixpk= 64, nxpk= 15, iat= -1, 134, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 117, 118, 93, 94, 829, 830, &end # # 7 ARG HB- 8 SER HN 2.80 (# 65:15 Unique 2.91, 3.42 A) &rst ixpk= 65, nxpk= 15, iat= -1, 134, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 114, 115, &end # # 0 AMB 15-2:66 0 AMB 15-1:66 2.80 (# 66:15 Double Ambig) &rst ixpk= 66, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1= 568, 569, 114, 115, igr2= 588, 134, &end # # 0 AMB 15-2:67 0 AMB 15-1:67 4.50 (# 67:15 Double Ambig) &rst ixpk= 67, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 120, 121, 535, 536, igr2= 134, 588, &end # # 36 ARG HB- 37 THR HN 3.50 (# 68:15 Unique 2.79, 3.47 A) &rst ixpk= 68, nxpk= 15, iat= -1, 588, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 568, 569, &end # # 8 SER HB- 8 SER HN 2.80 (# 69:15 Unique 2.18, 2.90 A) &rst ixpk= 69, nxpk= 15, iat= -1, 134, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 138, 139, &end # # 8 SER HB+ 8 SER HN 3.50 (# 70:15 Unique 2.18, 2.90 A) &rst ixpk= 70, nxpk= 15, iat= -1, 134, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 138, 139, &end # # 8 SER HA 8 SER HN 2.80 (# 71:15 Unique 2.85, 2.89 A) &rst ixpk= 71, nxpk= 15, iat= 136, 134, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 7 ARG HA 8 SER HN 2.80 (# 72:15 Unique 2.22, 2.23 A) &rst ixpk= 72, nxpk= 15, iat= 112, 134, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 53 TRP HA 8 SER HN 3.50 (# 74:15 Unique 2.78, 2.91 A) &rst ixpk= 74, nxpk= 15, iat= 846, 134, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 54 VAL HN 8 SER HN 5.50 (# 76:15 Unique 4.26, 4.33 A) &rst ixpk= 76, nxpk= 15, iat= 868, 134, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 9 ARG HN 8 SER HN 5.50 (# 77:15 Unique 4.45, 4.51 A) &rst ixpk= 77, nxpk= 15, iat= 145, 134, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 7 ARG HN 8 SER HN 4.50 (# 78:15 Unique 4.54, 4.55 A) &rst ixpk= 78, nxpk= 15, iat= 110, 134, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 7 ARG HG- 8 SER HN 4.50 (# 79:15 Unique 4.67, 5.01 A) &rst ixpk= 79, nxpk= 15, iat= -1, 134, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 117, 118, &end # # 0 AMB 15-2:80 9 ARG HN 4.50 (# 80:15 Single Ambig) &rst ixpk= 80, nxpk= 15, iat= -1, 145, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 262, 263, 264, 266, 267, 268, 262, 263, 264, 266, 267, 268, &end # # 54 VAL MGX 9 ARG HN 4.50 (# 81:15 Unique 4.34, 5.58 A) &rst ixpk= 81, nxpk= 15, iat= -1, 145, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 874, 875, 876, 878, 879, 880, &end # # 0 AMB 15-2:82 9 ARG HN 2.80 (# 82:15 Single Ambig) &rst ixpk= 82, nxpk= 15, iat= -1, 145, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 149, 150, 152, 153, 152, 153, &end # # 9 ARG HB+ 9 ARG HN 3.50 (# 83:15 Unique 2.29, 3.20 A) &rst ixpk= 83, nxpk= 15, iat= -1, 145, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 149, 150, &end # # 12 GLU HB- 9 ARG HN 5.50 (# 84:15 Unique 1.94, 4.26 A) &rst ixpk= 84, nxpk= 15, iat= -1, 145, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 205, 206, &end # # 12 GLU HG- 9 ARG HN 4.50 (# 85:15 Unique 1.95, 2.40 A) &rst ixpk= 85, nxpk= 15, iat= -1, 145, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 208, 209, &end # # 12 GLU HB+ 9 ARG HN 5.50 (# 86:15 Unique 1.94, 4.26 A) &rst ixpk= 86, nxpk= 15, iat= -1, 145, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 205, 206, &end # # 12 GLU HG+ 9 ARG HN 3.50 (# 87:15 Unique 1.95, 2.40 A) &rst ixpk= 87, nxpk= 15, iat= -1, 145, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 208, 209, &end # # 8 SER HB- 9 ARG HN 3.50 (# 88:15 Unique 2.22, 3.18 A) &rst ixpk= 88, nxpk= 15, iat= -1, 145, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 138, 139, &end # # 8 SER HB+ 9 ARG HN 2.80 (# 89:15 Unique 2.22, 3.18 A) &rst ixpk= 89, nxpk= 15, iat= -1, 145, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 138, 139, &end # # 8 SER HA 9 ARG HN 2.80 (# 90:15 Unique 2.27, 2.55 A) &rst ixpk= 90, nxpk= 15, iat= 136, 145, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 9 ARG HA 9 ARG HN 3.50 (# 91:15 Unique 2.91, 2.94 A) &rst ixpk= 91, nxpk= 15, iat= 147, 145, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 12 GLU HN 9 ARG HN 5.50 (# 94:15 Unique 3.70, 3.90 A) &rst ixpk= 94, nxpk= 15, iat= 201, 145, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 9 ARG HB- 11 GLU HN 4.50 (# 95:15 Unique 2.15, 2.65 A) &rst ixpk= 95, nxpk= 15, iat= -1, 186, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 149, 150, &end # # 0 AMB 15-2:96 11 GLU HN 2.80 (# 96:15 Single Ambig) &rst ixpk= 96, nxpk= 15, iat= -1, 186, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 190, 191, 190, 191, &end # # 0 AMB 15-2:97 11 GLU HN 3.50 (# 97:15 Single Ambig) &rst ixpk= 97, nxpk= 15, iat= -1, 186, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 193, 194, 193, 194, &end # # 10 HIS HB- 11 GLU HN 4.50 (# 98:15 Unique 3.03, 4.03 A) &rst ixpk= 98, nxpk= 15, iat= -1, 186, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 173, 174, &end # # 0 AMB 15-2:99 11 GLU HN 4.50 (# 99:15 Single Ambig) &rst ixpk= 99, nxpk= 15, iat= -1, 186, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 173, 174, 155, 156, &end # # 10 HIS HA 11 GLU HN 4.50 (# 100:15 Unique 3.25, 3.28 A) &rst ixpk= 100, nxpk= 15, iat= 171, 186, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 12 GLU HN 11 GLU HN 4.50 (# 102:15 Unique 1.88, 1.92 A) &rst ixpk= 102, nxpk= 15, iat= 201, 186, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 11 GLU HA 11 GLU HN 3.50 (# 103:15 Unique 2.94, 2.95 A) &rst ixpk= 103, nxpk= 15, iat= 188, 186, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 9 ARG HB- 12 GLU HN 2.80 (# 104:15 Unique 2.00, 2.65 A) &rst ixpk= 104, nxpk= 15, iat= -1, 201, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 149, 150, &end # # 12 GLU HB- 12 GLU HN 2.80 (# 105:15 Unique 2.15, 3.02 A) &rst ixpk= 105, nxpk= 15, iat= -1, 201, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 205, 206, &end # # 0 AMB 15-2:106 12 GLU HN 2.80 (# 106:15 Single Ambig) &rst ixpk= 106, nxpk= 15, iat= -1, 201, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 149, 150, 190, 191, &end # # 0 AMB 15-2:107 12 GLU HN 2.80 (# 107:15 Single Ambig) &rst ixpk= 107, nxpk= 15, iat= -1, 201, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 205, 206, 193, 194, 193, 194, &end # # 0 AMB 15-2:108 0 AMB 15-1:108 2.80 (# 108:15 Double Ambig) &rst ixpk= 108, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1= 655, 656, 208, 209, igr2= 651, 201, &end # # 0 AMB 15-2:109 0 AMB 15-1:109 4.50 (# 109:15 Double Ambig) &rst ixpk= 109, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1= 619, 218, 219, 138, 139, igr2= 651, 201, &end # # 11 GLU HA 12 GLU HN 3.50 (# 110:15 Unique 3.46, 3.50 A) &rst ixpk= 110, nxpk= 15, iat= 188, 201, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 12 GLU HA 12 GLU HN 2.80 (# 111:15 Unique 2.76, 2.87 A) &rst ixpk= 111, nxpk= 15, iat= 203, 201, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 15-2:112 0 AMB 15-1:112 2.80 (# 112:15 Double Ambig) &rst ixpk= 112, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 216, 636, igr2= 201, 651, &end # # 11 GLU HN 12 GLU HN 3.50 (# 113:15 Unique 1.88, 1.92 A) &rst ixpk= 113, nxpk= 15, iat= 186, 201, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 15-2:114 0 AMB 15-1:114 2.80 (# 114:15 Double Ambig) &rst ixpk= 114, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 208, 209, 640, 641, 640, 641, igr2= 201, 651, &end # # 0 AMB 15-2:115 13 GLY HN 4.50 (# 115:15 Single Ambig) &rst ixpk= 115, nxpk= 15, iat= -1, 216, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 262, 263, 264, 266, 267, 268, 262, 263, 264, 266, 267, 268, &end # # 48 PRO HB- 13 GLY HN 5.50 (# 116:15 Unique 3.54, 4.05 A) &rst ixpk= 116, nxpk= 15, iat= -1, 216, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 779, 780, &end # # 12 GLU HB- 13 GLY HN 4.50 (# 117:15 Unique 3.22, 4.24 A) &rst ixpk= 117, nxpk= 15, iat= -1, 216, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 205, 206, &end # # 0 AMB 15-2:119 13 GLY HN 4.50 (# 119:15 Single Ambig) &rst ixpk= 119, nxpk= 15, iat= -1, 216, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 227, 228, 227, 228, 242, 243, &end # # 0 AMB 15-2:120 13 GLY HN 3.50 (# 120:15 Single Ambig) &rst ixpk= 120, nxpk= 15, iat= -1, 216, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 205, 206, 193, 194, 193, 194, &end # # 12 GLU HG+ 13 GLY HN 5.50 (# 121:15 Unique 2.74, 3.76 A) &rst ixpk= 121, nxpk= 15, iat= -1, 216, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 208, 209, &end # # 13 GLY HA- 13 GLY HN 2.80 (# 122:15 Unique 2.30, 2.53 A) &rst ixpk= 122, nxpk= 15, iat= -1, 216, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 218, 219, &end # # 13 GLY HA+ 13 GLY HN 2.80 (# 123:15 Unique 2.30, 2.53 A) &rst ixpk= 123, nxpk= 15, iat= -1, 216, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 218, 219, &end # # 48 PRO HA 13 GLY HN 3.50 (# 124:15 Unique 3.58, 3.60 A) &rst ixpk= 124, nxpk= 15, iat= 782, 216, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 10 HIS HA 13 GLY HN 4.50 (# 125:15 Unique 4.13, 4.24 A) &rst ixpk= 125, nxpk= 15, iat= 171, 216, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 11 GLU HA 13 GLY HN 3.50 (# 126:15 Unique 3.54, 3.56 A) &rst ixpk= 126, nxpk= 15, iat= 188, 216, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 12 GLU HA 13 GLY HN 3.50 (# 127:15 Unique 3.21, 3.28 A) &rst ixpk= 127, nxpk= 15, iat= 203, 216, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 12 GLU HN 13 GLY HN 2.80 (# 128:15 Unique 2.54, 2.57 A) &rst ixpk= 128, nxpk= 15, iat= 201, 216, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 14 GLU HN 13 GLY HN 3.50 (# 129:15 Unique 2.74, 2.81 A) &rst ixpk= 129, nxpk= 15, iat= 223, 216, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 15 GLU HN 13 GLY HN 5.50 (# 130:15 Unique 4.56, 4.70 A) &rst ixpk= 130, nxpk= 15, iat= 238, 216, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 16 LEU HN 13 GLY HN 5.50 (# 131:15 Unique 4.85, 5.17 A) &rst ixpk= 131, nxpk= 15, iat= 253, 216, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 0 AMB 15-2:133 14 GLU HN 2.80 (# 133:15 Single Ambig) &rst ixpk= 133, nxpk= 15, iat= -1, 223, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 227, 228, 227, 228, &end # # 14 GLU HG+ 14 GLU HN 2.80 (# 134:15 Unique 2.10, 2.90 A) &rst ixpk= 134, nxpk= 15, iat= -1, 223, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 230, 231, &end # # 13 GLY HA- 14 GLU HN 3.50 (# 135:15 Unique 2.78, 3.23 A) &rst ixpk= 135, nxpk= 15, iat= -1, 223, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 218, 219, &end # # 13 GLY HA+ 14 GLU HN 2.80 (# 136:15 Unique 2.78, 3.23 A) &rst ixpk= 136, nxpk= 15, iat= -1, 223, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 218, 219, &end # # 14 GLU HA 14 GLU HN 2.80 (# 137:15 Unique 2.77, 2.77 A) &rst ixpk= 137, nxpk= 15, iat= 225, 223, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 12 GLU HA 14 GLU HN 4.50 (# 139:15 Unique 3.27, 3.45 A) &rst ixpk= 139, nxpk= 15, iat= 203, 223, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 13 GLY HN 14 GLU HN 3.50 (# 140:15 Unique 2.74, 2.81 A) &rst ixpk= 140, nxpk= 15, iat= 216, 223, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 15 GLU HN 14 GLU HN 2.80 (# 141:15 Unique 2.81, 2.84 A) &rst ixpk= 141, nxpk= 15, iat= 238, 223, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 14 GLU HG- 14 GLU HN 2.80 (# 142:15 Unique 2.10, 2.90 A) &rst ixpk= 142, nxpk= 15, iat= -1, 223, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 230, 231, &end # # 0 AMB 15-2:146 89 ARG HN 2.80 (# 146:15 Single Ambig) &rst ixpk= 146, nxpk= 15, iat= -1,1379, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1383,1384,1383,1384, &end # # 15 GLU HG- 15 GLU HN 2.80 (# 147:15 Unique 2.02, 2.89 A) &rst ixpk= 147, nxpk= 15, iat= -1, 238, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 245, 246, &end # # 15 GLU HG+ 15 GLU HN 3.50 (# 148:15 Unique 2.02, 2.89 A) &rst ixpk= 148, nxpk= 15, iat= -1, 238, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 245, 246, &end # # 0 AMB 15-2:149 15 GLU HN 2.80 (# 149:15 Single Ambig) &rst ixpk= 149, nxpk= 15, iat= -1, 238, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 242, 243, 227, 228, 227, 228, &end # # 0 AMB 15-2:150 0 AMB 15-1:150 2.80 (# 150:15 Double Ambig) &rst ixpk= 150, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 240,1351,1352, igr2= 238,1379, &end # # 0 AMB 15-2:151 0 AMB 15-1:151 2.80 (# 151:15 Double Ambig) &rst ixpk= 151, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1381, 225, igr2=1379, 238, &end # # 12 GLU HA 15 GLU HN 4.50 (# 152:15 Unique 3.25, 3.63 A) &rst ixpk= 152, nxpk= 15, iat= 203, 238, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 16 LEU HN 15 GLU HN 2.80 (# 153:15 Unique 2.68, 2.70 A) &rst ixpk= 153, nxpk= 15, iat= 253, 238, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 14 GLU HN 15 GLU HN 2.80 (# 154:15 Unique 2.81, 2.84 A) &rst ixpk= 154, nxpk= 15, iat= 223, 238, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 15-2:155 0 AMB 15-1:155 2.80 (# 155:15 Double Ambig) &rst ixpk= 155, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1= 304, 305, 306,1362,1363,1364,1366,1367,1368, igr2= 317,1379, &end # # 20 TRP HB- 20 TRP HN 2.80 (# 157:15 Unique 2.31, 2.54 A) &rst ixpk= 157, nxpk= 15, iat= -1, 317, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 321, 322, &end # # 0 AMB 15-2:158 0 AMB 15-1:158 2.80 (# 158:15 Double Ambig) &rst ixpk= 158, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1= 319,1374,1375, 274, igr2= 317,1379, &end # # 19 ILE HA 20 TRP HN 4.50 (# 159:15 Unique 3.56, 3.56 A) &rst ixpk= 159, nxpk= 15, iat= 300, 317, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 20 TRP HB+ 20 TRP HN 2.80 (# 160:15 Unique 2.31, 2.54 A) &rst ixpk= 160, nxpk= 15, iat= -1, 317, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 321, 322, &end # # 0 AMB 15-2:161 89 ARG HN 4.50 (# 161:15 Single Ambig) &rst ixpk= 161, nxpk= 15, iat= -1,1379, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1389,1390,1389,1390, &end # # 65 PHE HE 20 TRP HN 5.50 (# 163:15 Unique 2.84, 5.11 A) &rst ixpk= 163, nxpk= 15, iat= -1, 317, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1039,1043, &end # # 19 ILE HN 20 TRP HN 2.80 (# 165:15 Unique 2.77, 2.80 A) &rst ixpk= 165, nxpk= 15, iat= 298, 317, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 90 VAL HN 89 ARG HN 2.80 (# 166:15 Unique 2.13, 2.16 A) &rst ixpk= 166, nxpk= 15, iat=1403,1379, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 21 CYS HN 20 TRP HN 3.50 (# 167:15 Unique 2.69, 2.73 A) &rst ixpk= 167, nxpk= 15, iat= 341, 317, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 88 GLY HA+ 89 ARG HN 3.50 (# 168:15 Unique 2.96, 3.23 A) &rst ixpk= 168, nxpk= 15, iat= -1,1379, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1374,1375, &end # # 15 GLU HB+ 15 GLU HN 2.80 (# 169:15 Unique 2.21, 3.00 A) &rst ixpk= 169, nxpk= 15, iat= -1, 238, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 242, 243, &end # # 47 LEU MDX 16 LEU HN 5.50 (# 171:15 Unique 5.01, 6.59 A) &rst ixpk= 171, nxpk= 15, iat= -1, 253, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 762, 763, 764, 766, 767, 768, &end # # 0 AMB 15-2:172 16 LEU HN 2.80 (# 172:15 Single Ambig) &rst ixpk= 172, nxpk= 15, iat= -1, 253, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 262, 263, 264, 266, 267, 268, 262, 263, 264, 266, 267, 268, &end # # 16 LEU HB- 16 LEU HN 2.80 (# 173:15 Unique 2.80, 3.19 A) &rst ixpk= 173, nxpk= 15, iat= -1, 253, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 257, 258, &end # # 0 AMB 15-2:174 16 LEU HN 4.50 (# 174:15 Single Ambig) &rst ixpk= 174, nxpk= 15, iat= -1, 253, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 278, 279, 280, 282, 283, 284, 278, 279, 280, 282, 283, 284, &end # # 16 LEU HB+ 16 LEU HN 2.80 (# 175:15 Unique 2.80, 3.19 A) &rst ixpk= 175, nxpk= 15, iat= -1, 253, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 257, 258, &end # # 16 LEU HG 16 LEU HN 2.80 (# 176:15 Unique 1.93, 1.96 A) &rst ixpk= 176, nxpk= 15, iat= 260, 253, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 15-2:177 16 LEU HN 4.50 (# 177:15 Single Ambig) &rst ixpk= 177, nxpk= 15, iat= -1, 253, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 999,1000, 996, 997, &end # # 15 GLU HB- 16 LEU HN 3.50 (# 178:15 Unique 2.83, 3.31 A) &rst ixpk= 178, nxpk= 15, iat= -1, 253, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 242, 243, &end # # 15 GLU HB+ 16 LEU HN 2.80 (# 179:15 Unique 2.83, 3.31 A) &rst ixpk= 179, nxpk= 15, iat= -1, 253, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 242, 243, &end # # 13 GLY HA- 16 LEU HN 4.50 (# 180:15 Unique 3.27, 3.90 A) &rst ixpk= 180, nxpk= 15, iat= -1, 253, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 218, 219, &end # # 14 GLU HA 16 LEU HN 4.50 (# 181:15 Unique 4.02, 4.09 A) &rst ixpk= 181, nxpk= 15, iat= 225, 253, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 16 LEU HA 16 LEU HN 3.50 (# 182:15 Unique 2.85, 2.86 A) &rst ixpk= 182, nxpk= 15, iat= 255, 253, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 15 GLU HA 16 LEU HN 4.50 (# 183:15 Unique 3.48, 3.49 A) &rst ixpk= 183, nxpk= 15, iat= 240, 253, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 18 ALA HN 16 LEU HN 4.50 (# 184:15 Unique 3.95, 3.97 A) &rst ixpk= 184, nxpk= 15, iat= 288, 253, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 15 GLU HN 16 LEU HN 2.80 (# 185:15 Unique 2.68, 2.70 A) &rst ixpk= 185, nxpk= 15, iat= 238, 253, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 17 VAL HN 16 LEU HN 2.80 (# 186:15 Unique 2.56, 2.59 A) &rst ixpk= 186, nxpk= 15, iat= 272, 253, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 15-2:187 17 VAL HN 2.80 (# 187:15 Single Ambig) &rst ixpk= 187, nxpk= 15, iat= -1, 272, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 278, 279, 280, 282, 283, 284, 278, 279, 280, 282, 283, 284, &end # # 0 AMB 15-2:188 17 VAL HN 4.50 (# 188:15 Single Ambig) &rst ixpk= 188, nxpk= 15, iat= -1, 272, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 762, 763, 764, 766, 767, 768, 762, 763, 764, 766, 767, 768, &end # # 16 LEU HB- 17 VAL HN 3.50 (# 189:15 Unique 2.36, 3.07 A) &rst ixpk= 189, nxpk= 15, iat= -1, 272, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 257, 258, &end # # 0 AMB 15-2:190 17 VAL HN 4.50 (# 190:15 Single Ambig) &rst ixpk= 190, nxpk= 15, iat= -1, 272, r1= 0.00, r2= 1.80, r3= 6.22, r4= 6.97, igr1= 292, 293, 294, 705, 706, 705, 706, &end # # 16 LEU HB+ 17 VAL HN 2.80 (# 191:15 Unique 2.36, 3.07 A) &rst ixpk= 191, nxpk= 15, iat= -1, 272, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 257, 258, &end # # 16 LEU HG 17 VAL HN 4.50 (# 192:15 Unique 3.56, 3.59 A) &rst ixpk= 192, nxpk= 15, iat= 260, 272, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 17 VAL HB 17 VAL HN 2.80 (# 194:15 Unique 2.51, 2.54 A) &rst ixpk= 194, nxpk= 15, iat= 276, 272, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 17 VAL HA 17 VAL HN 2.80 (# 195:15 Unique 2.75, 2.75 A) &rst ixpk= 195, nxpk= 15, iat= 274, 272, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 14 GLU HA 17 VAL HN 3.50 (# 196:15 Unique 3.39, 3.45 A) &rst ixpk= 196, nxpk= 15, iat= 225, 272, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 16 LEU HA 17 VAL HN 4.50 (# 197:15 Unique 3.56, 3.56 A) &rst ixpk= 197, nxpk= 15, iat= 255, 272, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 15-2:198 0 AMB 15-1:198 4.50 (# 198:15 Double Ambig) &rst ixpk= 198, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 240,2082,2083, 290, igr2= 272,2061, &end # # 0 AMB 15-2:199 17 VAL HN 4.50 (# 199:15 Single Ambig) &rst ixpk= 199, nxpk= 15, iat= -1, 272, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 779, 780, 242, 243, 230, 231, &end # # 16 LEU HN 17 VAL HN 2.80 (# 200:15 Unique 2.56, 2.59 A) &rst ixpk= 200, nxpk= 15, iat= 253, 272, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 18 ALA HN 17 VAL HN 2.80 (# 201:15 Unique 2.81, 2.82 A) &rst ixpk= 201, nxpk= 15, iat= 288, 272, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 15-2:202 18 ALA HN 2.80 (# 202:15 Single Ambig) &rst ixpk= 202, nxpk= 15, iat= -1, 288, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 278, 279, 280, 282, 283, 284, 278, 279, 280, 282, 283, 284, &end # # 18 ALA MB 18 ALA HN 2.80 (# 203:15 Unique 2.09, 2.87 A) &rst ixpk= 203, nxpk= 15, iat= -1, 288, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 292, 293, 294, &end # # 17 VAL HB 18 ALA HN 2.80 (# 206:15 Unique 2.64, 2.72 A) &rst ixpk= 206, nxpk= 15, iat= 276, 288, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 17 VAL HA 18 ALA HN 4.50 (# 207:15 Unique 3.52, 3.52 A) &rst ixpk= 207, nxpk= 15, iat= 274, 288, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 14 GLU HA 18 ALA HN 4.50 (# 208:15 Unique 4.14, 4.28 A) &rst ixpk= 208, nxpk= 15, iat= 225, 288, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 15-2:209 18 ALA HN 2.80 (# 209:15 Single Ambig) &rst ixpk= 209, nxpk= 15, iat= -1, 288, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 290, 240, &end # # 19 ILE HN 18 ALA HN 2.80 (# 210:15 Unique 2.67, 2.70 A) &rst ixpk= 210, nxpk= 15, iat= 298, 288, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 17 VAL HN 18 ALA HN 2.80 (# 211:15 Unique 2.81, 2.82 A) &rst ixpk= 211, nxpk= 15, iat= 272, 288, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 16 LEU HA 18 ALA HN 5.50 (# 212:15 Unique 4.13, 4.17 A) &rst ixpk= 212, nxpk= 15, iat= 255, 288, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 0 AMB 15-2:214 18 ALA HN 5.50 (# 214:15 Single Ambig) &rst ixpk= 214, nxpk= 15, iat= -1, 288, r1= 0.00, r2= 1.80, r3= 7.78, r4= 8.53, igr1= 257, 258, 262, 263, 264, 266, 267, 268, &end # # 19 ILE MD1 18 ALA HN 5.50 (# 215:15 Unique 4.92, 5.68 A) &rst ixpk= 215, nxpk= 15, iat= -1, 288, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1= 311, 312, 313, &end # # 19 ILE MD1 19 ILE HN 3.50 (# 218:15 Unique 3.27, 3.81 A) &rst ixpk= 218, nxpk= 15, iat= -1, 298, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 311, 312, 313, &end # # 19 ILE HG1- 19 ILE HN 2.80 (# 220:15 Unique 2.45, 3.28 A) &rst ixpk= 220, nxpk= 15, iat= -1, 298, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 308, 309, &end # # 18 ALA MB 19 ILE HN 2.80 (# 221:15 Unique 2.94, 3.43 A) &rst ixpk= 221, nxpk= 15, iat= -1, 298, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 292, 293, 294, &end # # 0 AMB 15-2:222 61 GLN HN 4.50 (# 222:15 Single Ambig) &rst ixpk= 222, nxpk= 15, iat= -1, 975, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 982, 983, 982, 983, &end # # 0 AMB 15-2:223 61 GLN HN 2.80 (# 223:15 Single Ambig) &rst ixpk= 223, nxpk= 15, iat= -1, 975, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 979, 980, 979, 980, &end # # 19 ILE HG1+ 19 ILE HN 2.80 (# 224:15 Unique 2.45, 3.28 A) &rst ixpk= 224, nxpk= 15, iat= -1, 298, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 308, 309, &end # # 19 ILE HB 19 ILE HN 2.80 (# 225:15 Unique 2.36, 2.38 A) &rst ixpk= 225, nxpk= 15, iat= 302, 298, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 15-2:226 19 ILE HN 5.50 (# 226:15 Single Ambig) &rst ixpk= 226, nxpk= 15, iat= -1, 298, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 274, 319, &end # # 19 ILE HA 19 ILE HN 3.50 (# 227:15 Unique 2.79, 2.80 A) &rst ixpk= 227, nxpk= 15, iat= 300, 298, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 16 LEU HA 19 ILE HN 3.50 (# 228:15 Unique 3.36, 3.38 A) &rst ixpk= 228, nxpk= 15, iat= 255, 298, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 15-2:229 19 ILE HN 4.50 (# 229:15 Single Ambig) &rst ixpk= 229, nxpk= 15, iat= -1, 298, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 290, 240, &end # # 61 GLN HA 61 GLN HN 3.50 (# 230:15 Unique 2.94, 2.95 A) &rst ixpk= 230, nxpk= 15, iat= 977, 975, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 18 ALA HN 19 ILE HN 2.80 (# 231:15 Unique 2.67, 2.70 A) &rst ixpk= 231, nxpk= 15, iat= 288, 298, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 20 TRP HN 19 ILE HN 3.50 (# 232:15 Unique 2.77, 2.80 A) &rst ixpk= 232, nxpk= 15, iat= 317, 298, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 60 ASP HN 61 GLN HN 2.80 (# 233:15 Unique 2.51, 2.62 A) &rst ixpk= 233, nxpk= 15, iat= 963, 975, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 56 VAL HB 61 GLN HN 2.80 (# 234:15 Unique 2.83, 2.85 A) &rst ixpk= 234, nxpk= 15, iat= 898, 975, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 56 VAL MGY 61 GLN HN 4.50 (# 235:15 Unique 3.93, 4.93 A) &rst ixpk= 235, nxpk= 15, iat= -1, 975, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 900, 901, 902, 904, 905, 906, &end # # 60 ASP HA 61 GLN HN 2.80 (# 236:15 Unique 2.81, 2.82 A) &rst ixpk= 236, nxpk= 15, iat= 965, 975, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 56 VAL HA 61 GLN HN 5.50 (# 237:15 Unique 3.55, 3.68 A) &rst ixpk= 237, nxpk= 15, iat= 896, 975, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 57 ASN HD2- 61 GLN HN 4.50 (# 239:15 Unique 2.02, 2.85 A) &rst ixpk= 239, nxpk= 15, iat= -1, 975, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 919, 920, &end # # 21 CYS HB- 21 CYS HN 4.50 (# 240:15 Unique 2.14, 2.56 A) &rst ixpk= 240, nxpk= 15, iat= -1, 341, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 345, 346, &end # # 21 CYS HB+ 21 CYS HN 4.50 (# 241:15 Unique 2.14, 2.56 A) &rst ixpk= 241, nxpk= 15, iat= -1, 341, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 345, 346, &end # # 21 CYS HA 21 CYS HN 3.50 (# 242:15 Unique 2.81, 2.86 A) &rst ixpk= 242, nxpk= 15, iat= 343, 341, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 20 TRP HB+ 21 CYS HN 4.50 (# 243:15 Unique 2.78, 3.45 A) &rst ixpk= 243, nxpk= 15, iat= -1, 341, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 321, 322, &end # # 18 ALA HA 21 CYS HN 5.50 (# 244:15 Unique 3.49, 3.52 A) &rst ixpk= 244, nxpk= 15, iat= 290, 341, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 20 TRP HZ3 21 CYS HN 4.50 (# 245:15 Unique 4.52, 4.54 A) &rst ixpk= 245, nxpk= 15, iat= 334, 341, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 20 TRP HN 21 CYS HN 4.50 (# 246:15 Unique 2.69, 2.73 A) &rst ixpk= 246, nxpk= 15, iat= 317, 341, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 22 ARG HN 21 CYS HN 4.50 (# 247:15 Unique 2.39, 2.48 A) &rst ixpk= 247, nxpk= 15, iat= 352, 341, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 20 TRP HB- 21 CYS HN 4.50 (# 248:15 Unique 2.78, 3.45 A) &rst ixpk= 248, nxpk= 15, iat= -1, 341, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 321, 322, &end # # 0 AMB 15-2:249 22 ARG HN 3.50 (# 249:15 Single Ambig) &rst ixpk= 249, nxpk= 15, iat= -1, 352, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 356, 357, 359, 360, &end # # 22 ARG HB+ 22 ARG HN 3.50 (# 250:15 Unique 2.18, 2.97 A) &rst ixpk= 250, nxpk= 15, iat= -1, 352, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 356, 357, &end # # 22 ARG HG+ 22 ARG HN 3.50 (# 251:15 Unique 2.33, 3.15 A) &rst ixpk= 251, nxpk= 15, iat= -1, 352, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 359, 360, &end # # 21 CYS HB- 22 ARG HN 4.50 (# 252:15 Unique 2.73, 3.51 A) &rst ixpk= 252, nxpk= 15, iat= -1, 352, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 345, 346, &end # # 21 CYS HB+ 22 ARG HN 3.50 (# 253:15 Unique 2.73, 3.51 A) &rst ixpk= 253, nxpk= 15, iat= -1, 352, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 345, 346, &end # # 21 CYS HA 22 ARG HN 5.50 (# 254:15 Unique 3.38, 3.45 A) &rst ixpk= 254, nxpk= 15, iat= 343, 352, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 0 AMB 15-2:255 22 ARG HN 4.50 (# 255:15 Single Ambig) &rst ixpk= 255, nxpk= 15, iat= -1, 352, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 354, 380, 381, &end # # 18 ALA HA 22 ARG HN 5.50 (# 256:15 Unique 4.28, 4.48 A) &rst ixpk= 256, nxpk= 15, iat= 290, 352, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 23 SER HN 22 ARG HN 4.50 (# 257:15 Unique 2.23, 2.37 A) &rst ixpk= 257, nxpk= 15, iat= 376, 352, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 21 CYS HN 22 ARG HN 4.50 (# 258:15 Unique 2.39, 2.48 A) &rst ixpk= 258, nxpk= 15, iat= 341, 352, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 15-2:259 23 SER HN 4.50 (# 259:15 Single Ambig) &rst ixpk= 259, nxpk= 15, iat= -1, 376, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 359, 360, 356, 357, &end # # 22 ARG HB+ 23 SER HN 4.50 (# 260:15 Unique 2.92, 3.63 A) &rst ixpk= 260, nxpk= 15, iat= -1, 376, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 356, 357, &end # # 20 TRP HA 23 SER HN 5.50 (# 261:15 Unique 3.21, 3.52 A) &rst ixpk= 261, nxpk= 15, iat= 319, 376, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 19 ILE HA 23 SER HN 7.00 (# 262:15 Unique 3.86, 4.51 A) &rst ixpk= 262, nxpk= 15, iat= 300, 376, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 80 PRO HD- 23 SER HN 5.50 (# 263:15 Unique 3.44, 4.56 A) &rst ixpk= 263, nxpk= 15, iat= -1, 376, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1266,1267, &end # # 23 SER HB- 23 SER HN 3.50 (# 264:15 Unique 2.14, 2.66 A) &rst ixpk= 264, nxpk= 15, iat= -1, 376, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 380, 381, &end # # 23 SER HB+ 23 SER HN 3.50 (# 265:15 Unique 2.14, 2.66 A) &rst ixpk= 265, nxpk= 15, iat= -1, 376, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 380, 381, &end # # 23 SER HA 23 SER HN 3.50 (# 266:15 Unique 2.85, 2.89 A) &rst ixpk= 266, nxpk= 15, iat= 378, 376, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 22 ARG HN 23 SER HN 3.50 (# 267:15 Unique 2.23, 2.37 A) &rst ixpk= 267, nxpk= 15, iat= 352, 376, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 22 ARG HE 23 SER HN 5.50 (# 268:15 Unique 4.86, 5.42 A) &rst ixpk= 268, nxpk= 15, iat= 365, 376, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 29 ASP HA 29 ASP HN 3.50 (# 269:15 Unique 2.75, 2.85 A) &rst ixpk= 269, nxpk= 15, iat= 458, 456, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 29 ASP HB- 29 ASP HN 3.50 (# 270:15 Unique 2.08, 2.78 A) &rst ixpk= 270, nxpk= 15, iat= -1, 456, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 460, 461, &end # # 29 ASP HB+ 29 ASP HN 5.50 (# 271:15 Unique 2.08, 2.78 A) &rst ixpk= 271, nxpk= 15, iat= -1, 456, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 460, 461, &end # # 28 HIS HA 29 ASP HN 3.50 (# 272:15 Unique 2.41, 2.61 A) &rst ixpk= 272, nxpk= 15, iat= 441, 456, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 27 THR HA 29 ASP HN 4.50 (# 273:15 Unique 3.62, 4.04 A) &rst ixpk= 273, nxpk= 15, iat= 427, 456, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 30 PHE HN 29 ASP HN 4.50 (# 274:15 Unique 2.40, 2.57 A) &rst ixpk= 274, nxpk= 15, iat= 468, 456, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 30 PHE HD 29 ASP HN 5.50 (# 275:15 Unique 3.15, 5.05 A) &rst ixpk= 275, nxpk= 15, iat= -1, 456, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 476, 484, &end # # 28 HIS HN 29 ASP HN 5.50 (# 276:15 Unique 2.03, 2.77 A) &rst ixpk= 276, nxpk= 15, iat= 439, 456, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 29 ASP HB- 30 PHE HN 7.00 (# 277:15 Unique 2.65, 3.64 A) &rst ixpk= 277, nxpk= 15, iat= -1, 468, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr1= 460, 461, &end # # 30 PHE HB- 30 PHE HN 4.50 (# 278:15 Unique 2.36, 3.17 A) &rst ixpk= 278, nxpk= 15, iat= -1, 468, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 472, 473, &end # # 30 PHE HB+ 30 PHE HN 4.50 (# 279:15 Unique 2.36, 3.17 A) &rst ixpk= 279, nxpk= 15, iat= -1, 468, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 472, 473, &end # # 29 ASP HA 30 PHE HN 4.50 (# 280:15 Unique 3.15, 3.38 A) &rst ixpk= 280, nxpk= 15, iat= 458, 468, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 15-2:281 30 PHE HN 3.50 (# 281:15 Single Ambig) &rst ixpk= 281, nxpk= 15, iat= -1, 468, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 470, 441, &end # # 31 LEU HN 30 PHE HN 3.50 (# 282:15 Unique 1.95, 2.54 A) &rst ixpk= 282, nxpk= 15, iat= 488, 468, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 30 PHE HE 30 PHE HN 4.50 (# 283:15 Unique 4.14, 4.79 A) &rst ixpk= 283, nxpk= 15, iat= -1, 468, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 478, 482, &end # # 30 PHE HD 30 PHE HN 2.80 (# 284:15 Unique 2.54, 3.40 A) &rst ixpk= 284, nxpk= 15, iat= -1, 468, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 476, 484, &end # # 29 ASP HN 30 PHE HN 3.50 (# 285:15 Unique 2.40, 2.57 A) &rst ixpk= 285, nxpk= 15, iat= 456, 468, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 29 ASP HB+ 30 PHE HN 7.00 (# 286:15 Unique 2.65, 3.64 A) &rst ixpk= 286, nxpk= 15, iat= -1, 468, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr1= 460, 461, &end # # 0 AMB 15-2:287 30 PHE HN 7.00 (# 287:15 Single Ambig) &rst ixpk= 287, nxpk= 15, iat= -1, 468, r1= 0.00, r2= 1.80, r3= 8.82, r4= 9.57, igr1= 492, 493,1692,1693, &end # # 31 LEU MDX 31 LEU HN 4.50 (# 288:15 Unique 1.95, 4.45 A) &rst ixpk= 288, nxpk= 15, iat= -1, 488, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 497, 498, 499, 501, 502, 503, &end # # 31 LEU MDY 31 LEU HN 4.50 (# 289:15 Unique 1.95, 4.45 A) &rst ixpk= 289, nxpk= 15, iat= -1, 488, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 497, 498, 499, 501, 502, 503, &end # # 31 LEU HG 31 LEU HN 4.50 (# 290:15 Unique 3.26, 3.48 A) &rst ixpk= 290, nxpk= 15, iat= 495, 488, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 31 LEU HB- 31 LEU HN 3.50 (# 291:15 Unique 2.06, 2.80 A) &rst ixpk= 291, nxpk= 15, iat= -1, 488, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 492, 493, &end # # 31 LEU HB+ 31 LEU HN 3.50 (# 292:15 Unique 2.06, 2.80 A) &rst ixpk= 292, nxpk= 15, iat= -1, 488, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 492, 493, &end # # 28 HIS HB+ 31 LEU HN 5.50 (# 293:15 Unique 2.89, 4.43 A) &rst ixpk= 293, nxpk= 15, iat= -1, 488, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 443, 444, &end # # 28 HIS HB- 31 LEU HN 7.00 (# 294:15 Unique 2.89, 4.43 A) &rst ixpk= 294, nxpk= 15, iat= -1, 488, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr1= 443, 444, &end # # 30 PHE HB- 31 LEU HN 7.00 (# 295:15 Unique 2.46, 3.31 A) &rst ixpk= 295, nxpk= 15, iat= -1, 488, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr1= 472, 473, &end # # 31 LEU HA 31 LEU HN 3.50 (# 296:15 Unique 2.75, 2.79 A) &rst ixpk= 296, nxpk= 15, iat= 490, 488, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 29 ASP HA 31 LEU HN 5.50 (# 297:15 Unique 3.57, 4.21 A) &rst ixpk= 297, nxpk= 15, iat= 458, 488, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 30 PHE HA 31 LEU HN 4.50 (# 298:15 Unique 3.49, 3.52 A) &rst ixpk= 298, nxpk= 15, iat= 470, 488, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 30 PHE HN 31 LEU HN 3.50 (# 299:15 Unique 1.95, 2.54 A) &rst ixpk= 299, nxpk= 15, iat= 468, 488, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 109 GLN HE2- 31 LEU HN 5.50 (# 300:15 Unique 2.51, 3.94 A) &rst ixpk= 300, nxpk= 15, iat= -1, 488, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1700,1701, &end # # 30 PHE HD 31 LEU HN 4.50 (# 301:15 Unique 2.81, 4.64 A) &rst ixpk= 301, nxpk= 15, iat= -1, 488, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 476, 484, &end # # 32 SER HN 31 LEU HN 5.50 (# 302:15 Unique 4.25, 4.43 A) &rst ixpk= 302, nxpk= 15, iat= 507, 488, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 31 LEU MDY 32 SER HN 5.50 (# 304:15 Unique 1.95, 5.25 A) &rst ixpk= 304, nxpk= 15, iat= -1, 507, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 497, 498, 499, 501, 502, 503, &end # # 31 LEU HG 32 SER HN 5.50 (# 305:15 Unique 3.56, 4.21 A) &rst ixpk= 305, nxpk= 15, iat= 495, 507, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 31 LEU HB- 32 SER HN 4.50 (# 306:15 Unique 2.16, 3.86 A) &rst ixpk= 306, nxpk= 15, iat= -1, 507, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 492, 493, &end # # 31 LEU HB+ 32 SER HN 4.50 (# 307:15 Unique 2.16, 3.86 A) &rst ixpk= 307, nxpk= 15, iat= -1, 507, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 492, 493, &end # # 35 TYR HB- 32 SER HN 4.50 (# 308:15 Unique 2.68, 3.42 A) &rst ixpk= 308, nxpk= 15, iat= -1, 507, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 547, 548, &end # # 35 TYR HB+ 32 SER HN 7.00 (# 309:15 Unique 2.68, 3.42 A) &rst ixpk= 309, nxpk= 15, iat= -1, 507, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr1= 547, 548, &end # # 31 LEU HA 32 SER HN 2.80 (# 310:15 Unique 2.14, 2.25 A) &rst ixpk= 310, nxpk= 15, iat= 490, 507, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 32 SER HB- 32 SER HN 3.50 (# 311:15 Unique 2.07, 2.87 A) &rst ixpk= 311, nxpk= 15, iat= -1, 507, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 511, 512, &end # # 32 SER HA 32 SER HN 2.80 (# 312:15 Unique 2.76, 2.83 A) &rst ixpk= 312, nxpk= 15, iat= 509, 507, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 31 LEU HN 32 SER HN 7.00 (# 314:15 Unique 4.25, 4.43 A) &rst ixpk= 314, nxpk= 15, iat= 488, 507, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 0 AMB 15-2:315 32 SER HN 4.50 (# 315:15 Single Ambig) &rst ixpk= 315, nxpk= 15, iat= -1, 507, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2133,2138,1700,1701, &end # # 35 TYR HD 32 SER HN 4.50 (# 316:15 Unique 3.33, 5.24 A) &rst ixpk= 316, nxpk= 15, iat= -1, 507, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 551, 560, &end # # 33 ALA HN 32 SER HN 7.00 (# 317:15 Unique 4.37, 4.56 A) &rst ixpk= 317, nxpk= 15, iat= 518, 507, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 33 ALA MB 33 ALA HN 2.80 (# 318:15 Unique 2.07, 2.88 A) &rst ixpk= 318, nxpk= 15, iat= -1, 518, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 522, 523, 524, &end # # 0 AMB 15-2:319 33 ALA HN 5.50 (# 319:15 Single Ambig) &rst ixpk= 319, nxpk= 15, iat= -1, 518, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 568, 569, 532, 533, &end # # 33 ALA HA 33 ALA HN 3.50 (# 320:15 Unique 2.76, 2.78 A) &rst ixpk= 320, nxpk= 15, iat= 520, 518, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 32 SER HB- 33 ALA HN 4.50 (# 321:15 Unique 2.28, 3.29 A) &rst ixpk= 321, nxpk= 15, iat= -1, 518, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 511, 512, &end # # 32 SER HA 33 ALA HN 2.80 (# 322:15 Unique 2.31, 2.42 A) &rst ixpk= 322, nxpk= 15, iat= 509, 518, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 32 SER HN 33 ALA HN 7.00 (# 324:15 Unique 4.37, 4.56 A) &rst ixpk= 324, nxpk= 15, iat= 507, 518, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 0 AMB 15-2:325 33 ALA HN 7.00 (# 325:15 Single Ambig) &rst ixpk= 325, nxpk= 15, iat= -1, 518, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr1= 543, 577, &end # # 33 ALA MB 34 GLU HN 3.50 (# 328:15 Unique 2.23, 3.40 A) &rst ixpk= 328, nxpk= 15, iat= -1, 528, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 522, 523, 524, &end # # 34 GLU HB- 34 GLU HN 3.50 (# 329:15 Unique 2.06, 2.92 A) &rst ixpk= 329, nxpk= 15, iat= -1, 528, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 532, 533, &end # # 34 GLU HB+ 34 GLU HN 3.50 (# 330:15 Unique 2.06, 2.92 A) &rst ixpk= 330, nxpk= 15, iat= -1, 528, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 532, 533, &end # # 34 GLU HG- 34 GLU HN 4.50 (# 331:15 Unique 2.05, 3.21 A) &rst ixpk= 331, nxpk= 15, iat= -1, 528, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 535, 536, &end # # 34 GLU HG+ 34 GLU HN 4.50 (# 332:15 Unique 2.05, 3.21 A) &rst ixpk= 332, nxpk= 15, iat= -1, 528, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 535, 536, &end # # 34 GLU HA 34 GLU HN 2.80 (# 333:15 Unique 2.76, 2.81 A) &rst ixpk= 333, nxpk= 15, iat= 530, 528, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 32 SER HB- 34 GLU HN 4.50 (# 334:15 Unique 2.31, 3.45 A) &rst ixpk= 334, nxpk= 15, iat= -1, 528, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 511, 512, &end # # 32 SER HB+ 34 GLU HN 3.50 (# 335:15 Unique 2.31, 3.45 A) &rst ixpk= 335, nxpk= 15, iat= -1, 528, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 511, 512, &end # # 35 TYR HN 34 GLU HN 3.50 (# 337:15 Unique 2.58, 2.71 A) &rst ixpk= 337, nxpk= 15, iat= 543, 528, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 36 ARG HN 34 GLU HN 7.00 (# 338:15 Unique 3.67, 3.92 A) &rst ixpk= 338, nxpk= 15, iat= 564, 528, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 33 ALA MB 35 TYR HN 7.00 (# 339:15 Unique 4.66, 5.52 A) &rst ixpk= 339, nxpk= 15, iat= -1, 543, r1= 0.00, r2= 1.80, r3= 8.41, r4= 9.16, igr1= 522, 523, 524, &end # # 34 GLU HB- 35 TYR HN 4.50 (# 340:15 Unique 2.33, 3.10 A) &rst ixpk= 340, nxpk= 15, iat= -1, 543, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 532, 533, &end # # 34 GLU HB+ 35 TYR HN 3.50 (# 341:15 Unique 2.33, 3.10 A) &rst ixpk= 341, nxpk= 15, iat= -1, 543, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 532, 533, &end # # 34 GLU HG- 35 TYR HN 5.50 (# 342:15 Unique 4.17, 4.75 A) &rst ixpk= 342, nxpk= 15, iat= -1, 543, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 535, 536, &end # # 34 GLU HG+ 35 TYR HN 4.50 (# 343:15 Unique 4.17, 4.75 A) &rst ixpk= 343, nxpk= 15, iat= -1, 543, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 535, 536, &end # # 35 TYR HB- 35 TYR HN 2.80 (# 344:15 Unique 2.13, 2.71 A) &rst ixpk= 344, nxpk= 15, iat= -1, 543, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 547, 548, &end # # 35 TYR HB+ 35 TYR HN 3.50 (# 345:15 Unique 2.13, 2.71 A) &rst ixpk= 345, nxpk= 15, iat= -1, 543, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 547, 548, &end # # 0 AMB 15-2:346 35 TYR HN 4.50 (# 346:15 Single Ambig) &rst ixpk= 346, nxpk= 15, iat= -1, 543, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 530, 490, &end # # 32 SER HB- 35 TYR HN 5.50 (# 347:15 Unique 2.36, 3.42 A) &rst ixpk= 347, nxpk= 15, iat= -1, 543, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 511, 512, &end # # 32 SER HB+ 35 TYR HN 5.50 (# 348:15 Unique 2.36, 3.42 A) &rst ixpk= 348, nxpk= 15, iat= -1, 543, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 511, 512, &end # # 35 TYR HA 35 TYR HN 3.50 (# 351:15 Unique 2.79, 2.88 A) &rst ixpk= 351, nxpk= 15, iat= 545, 543, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 35 TYR HD 35 TYR HN 4.50 (# 352:15 Unique 3.47, 4.50 A) &rst ixpk= 352, nxpk= 15, iat= -1, 543, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 551, 560, &end # # 36 ARG HN 35 TYR HN 3.50 (# 353:15 Unique 2.40, 2.51 A) &rst ixpk= 353, nxpk= 15, iat= 564, 543, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 34 GLU HN 35 TYR HN 3.50 (# 354:15 Unique 2.58, 2.71 A) &rst ixpk= 354, nxpk= 15, iat= 528, 543, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 15-2:355 36 ARG HN 7.00 (# 355:15 Single Ambig) &rst ixpk= 355, nxpk= 15, iat= -1, 564, r1= 0.00, r2= 1.80, r3=10.59, r4=11.34, igr1= 497, 498, 499, 501, 502, 503, 626, 627, 628, 630, 631, 632, &end # # 31 LEU MDY 36 ARG HN 5.50 (# 356:15 Unique 3.34, 6.23 A) &rst ixpk= 356, nxpk= 15, iat= -1, 564, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 497, 498, 499, 501, 502, 503, &end # # 31 LEU HB- 36 ARG HN 5.50 (# 357:15 Unique 3.87, 5.49 A) &rst ixpk= 357, nxpk= 15, iat= -1, 564, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 492, 493, &end # # 0 AMB 15-2:358 36 ARG HN 4.50 (# 358:15 Single Ambig) &rst ixpk= 358, nxpk= 15, iat= -1, 564, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 571, 572, 571, 572, &end # # 36 ARG HB+ 36 ARG HN 3.50 (# 359:15 Unique 2.32, 2.61 A) &rst ixpk= 359, nxpk= 15, iat= -1, 564, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 568, 569, &end # # 36 ARG HB- 36 ARG HN 3.50 (# 360:15 Unique 2.32, 2.61 A) &rst ixpk= 360, nxpk= 15, iat= -1, 564, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 568, 569, &end # # 35 TYR HB- 36 ARG HN 4.50 (# 361:15 Unique 2.62, 3.69 A) &rst ixpk= 361, nxpk= 15, iat= -1, 564, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 547, 548, &end # # 35 TYR HB+ 36 ARG HN 4.50 (# 362:15 Unique 2.62, 3.69 A) &rst ixpk= 362, nxpk= 15, iat= -1, 564, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 547, 548, &end # # 36 ARG HA 36 ARG HN 3.50 (# 363:15 Unique 2.77, 2.88 A) &rst ixpk= 363, nxpk= 15, iat= 566, 564, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 15-2:364 36 ARG HN 4.50 (# 364:15 Single Ambig) &rst ixpk= 364, nxpk= 15, iat= -1, 564, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 520, 590, &end # # 35 TYR HA 36 ARG HN 5.50 (# 365:15 Unique 2.99, 3.30 A) &rst ixpk= 365, nxpk= 15, iat= 545, 564, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 35 TYR HD 36 ARG HN 7.00 (# 366:15 Unique 4.58, 5.40 A) &rst ixpk= 366, nxpk= 15, iat= -1, 564, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr1= 551, 560, &end # # 0 AMB 15-2:367 36 ARG HN 5.50 (# 367:15 Single Ambig) &rst ixpk= 367, nxpk= 15, iat= -1, 564, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 602, 507, &end # # 0 AMB 15-2:368 36 ARG HN 2.80 (# 368:15 Single Ambig) &rst ixpk= 368, nxpk= 15, iat= -1, 564, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 588, 543, &end # # 0 AMB 15-2:369 37 THR HN 3.50 (# 369:15 Single Ambig) &rst ixpk= 369, nxpk= 15, iat= -1, 588, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 594, 595, 596, 624, &end # # 0 AMB 15-2:370 37 THR HN 3.50 (# 370:15 Single Ambig) &rst ixpk= 370, nxpk= 15, iat= -1, 588, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 571, 572, 571, 572, &end # # 36 ARG HB- 37 THR HN 3.50 (# 371:15 Unique 2.79, 3.47 A) &rst ixpk= 371, nxpk= 15, iat= -1, 588, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 568, 569, &end # # 8 SER HB+ 8 SER HN 4.50 (# 372:15 Unique 2.18, 2.90 A) &rst ixpk= 372, nxpk= 15, iat= -1, 134, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 138, 139, &end # # 0 AMB 15-2:373 0 AMB 15-1:373 2.80 (# 373:15 Double Ambig) &rst ixpk= 373, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 136, 590, 530, igr2= 134, 588, &end # # 37 THR HB 37 THR HN 2.80 (# 374:15 Unique 2.24, 2.27 A) &rst ixpk= 374, nxpk= 15, iat= 592, 588, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 35 TYR HA 37 THR HN 5.50 (# 376:15 Unique 3.75, 4.01 A) &rst ixpk= 376, nxpk= 15, iat= 545, 588, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 36 ARG HN 37 THR HN 3.50 (# 377:15 Unique 2.03, 2.34 A) &rst ixpk= 377, nxpk= 15, iat= 564, 588, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 15-2:378 37 THR HN 5.50 (# 378:15 Single Ambig) &rst ixpk= 378, nxpk= 15, iat= -1, 588, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 617, 528, &end # # 52 LEU HN 8 SER HN 4.50 (# 379:15 Unique 4.13, 4.39 A) &rst ixpk= 379, nxpk= 15, iat= 825, 134, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 15-2:381 0 AMB 15-1:381 3.50 (# 381:15 Double Ambig) &rst ixpk= 381, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 568, 569, 114, 115, igr2= 588, 134, &end # # 37 THR MG2 38 GLU HN 3.50 (# 382:15 Unique 2.56, 3.55 A) &rst ixpk= 382, nxpk= 15, iat= -1, 602, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 594, 595, 596, &end # # 39 LEU HB+ 38 GLU HN 7.00 (# 383:15 Unique 4.63, 5.56 A) &rst ixpk= 383, nxpk= 15, iat= -1, 602, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr1= 621, 622, &end # # 38 GLU HB- 38 GLU HN 2.80 (# 384:15 Unique 2.20, 2.92 A) &rst ixpk= 384, nxpk= 15, iat= -1, 602, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 606, 607, &end # # 38 GLU HB+ 38 GLU HN 2.80 (# 385:15 Unique 2.20, 2.92 A) &rst ixpk= 385, nxpk= 15, iat= -1, 602, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 606, 607, &end # # 0 AMB 15-2:386 38 GLU HN 5.50 (# 386:15 Single Ambig) &rst ixpk= 386, nxpk= 15, iat= -1, 602, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 532, 533, 568, 569, &end # # 38 GLU HG+ 38 GLU HN 3.50 (# 387:15 Unique 2.04, 3.18 A) &rst ixpk= 387, nxpk= 15, iat= -1, 602, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 609, 610, &end # # 0 AMB 15-2:388 38 GLU HN 7.00 (# 388:15 Single Ambig) &rst ixpk= 388, nxpk= 15, iat= -1, 602, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr1= 566, 619, &end # # 0 AMB 15-2:389 38 GLU HN 2.80 (# 389:15 Single Ambig) &rst ixpk= 389, nxpk= 15, iat= -1, 602, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 604, 590, 530, &end # # 37 THR HB 38 GLU HN 3.50 (# 390:15 Unique 2.43, 2.57 A) &rst ixpk= 390, nxpk= 15, iat= 592, 602, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 35 TYR HA 38 GLU HN 4.50 (# 391:15 Unique 3.38, 3.68 A) &rst ixpk= 391, nxpk= 15, iat= 545, 602, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 35 TYR HD 38 GLU HN 5.50 (# 392:15 Unique 4.90, 6.46 A) &rst ixpk= 392, nxpk= 15, iat= -1, 602, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 551, 560, &end # # 40 GLU HN 38 GLU HN 7.00 (# 394:15 Unique 4.32, 4.43 A) &rst ixpk= 394, nxpk= 15, iat= 636, 602, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 37 THR HN 38 GLU HN 2.80 (# 395:15 Unique 2.19, 2.47 A) &rst ixpk= 395, nxpk= 15, iat= 588, 602, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 36 ARG HN 38 GLU HN 7.00 (# 396:15 Unique 3.46, 4.13 A) &rst ixpk= 396, nxpk= 15, iat= 564, 602, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 39 LEU HN 38 GLU HN 3.50 (# 397:15 Unique 2.76, 2.85 A) &rst ixpk= 397, nxpk= 15, iat= 617, 602, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 39 LEU MDY 39 LEU HN 4.50 (# 398:15 Unique 2.01, 4.44 A) &rst ixpk= 398, nxpk= 15, iat= -1, 617, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 626, 627, 628, 630, 631, 632, &end # # 39 LEU MDX 39 LEU HN 4.50 (# 399:15 Unique 2.01, 4.44 A) &rst ixpk= 399, nxpk= 15, iat= -1, 617, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 626, 627, 628, 630, 631, 632, &end # # 39 LEU HG 39 LEU HN 3.50 (# 400:15 Unique 2.20, 2.79 A) &rst ixpk= 400, nxpk= 15, iat= 624, 617, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 39 LEU HB- 39 LEU HN 3.50 (# 401:15 Unique 2.10, 2.92 A) &rst ixpk= 401, nxpk= 15, iat= -1, 617, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 621, 622, &end # # 39 LEU HB+ 39 LEU HN 3.50 (# 402:15 Unique 2.10, 2.92 A) &rst ixpk= 402, nxpk= 15, iat= -1, 617, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 621, 622, &end # # 38 GLU HB- 39 LEU HN 3.50 (# 403:15 Unique 2.40, 3.03 A) &rst ixpk= 403, nxpk= 15, iat= -1, 617, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 606, 607, &end # # 38 GLU HB+ 39 LEU HN 3.50 (# 404:15 Unique 2.40, 3.03 A) &rst ixpk= 404, nxpk= 15, iat= -1, 617, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 606, 607, &end # # 38 GLU HG+ 39 LEU HN 7.00 (# 405:15 Unique 4.34, 4.84 A) &rst ixpk= 405, nxpk= 15, iat= -1, 617, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr1= 609, 610, &end # # 39 LEU HA 39 LEU HN 3.50 (# 406:15 Unique 2.75, 2.80 A) &rst ixpk= 406, nxpk= 15, iat= 619, 617, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 15-2:407 39 LEU HN 4.50 (# 407:15 Single Ambig) &rst ixpk= 407, nxpk= 15, iat= -1, 617, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 604, 590, &end # # 35 TYR HA 39 LEU HN 7.00 (# 408:15 Unique 3.27, 3.72 A) &rst ixpk= 408, nxpk= 15, iat= 545, 617, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 0 AMB 15-2:409 39 LEU HN 4.50 (# 409:15 Single Ambig) &rst ixpk= 409, nxpk= 15, iat= -1, 617, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 332, 553, 558, &end # # 35 TYR HD 39 LEU HN 5.50 (# 410:15 Unique 4.01, 5.74 A) &rst ixpk= 410, nxpk= 15, iat= -1, 617, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 551, 560, &end # # 0 AMB 15-2:411 39 LEU HN 7.00 (# 411:15 Single Ambig) &rst ixpk= 411, nxpk= 15, iat= -1, 617, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr1= 651, 663, &end # # 40 GLU HN 39 LEU HN 4.50 (# 412:15 Unique 2.68, 2.75 A) &rst ixpk= 412, nxpk= 15, iat= 636, 617, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 38 GLU HN 39 LEU HN 3.50 (# 413:15 Unique 2.76, 2.85 A) &rst ixpk= 413, nxpk= 15, iat= 602, 617, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 15-2:415 40 GLU HN 5.50 (# 415:15 Single Ambig) &rst ixpk= 415, nxpk= 15, iat= -1, 636, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 624, 594, 595, 596, &end # # 39 LEU HB- 40 GLU HN 4.50 (# 416:15 Unique 2.34, 2.91 A) &rst ixpk= 416, nxpk= 15, iat= -1, 636, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 621, 622, &end # # 39 LEU HB+ 40 GLU HN 4.50 (# 417:15 Unique 2.34, 2.91 A) &rst ixpk= 417, nxpk= 15, iat= -1, 636, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 621, 622, &end # # 0 AMB 15-2:418 40 GLU HN 2.80 (# 418:15 Single Ambig) &rst ixpk= 418, nxpk= 15, iat= -1, 636, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 640, 641, 640, 641, &end # # 40 GLU HA 40 GLU HN 3.50 (# 419:15 Unique 2.75, 2.76 A) &rst ixpk= 419, nxpk= 15, iat= 638, 636, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 39 LEU HA 40 GLU HN 5.50 (# 420:15 Unique 3.55, 3.56 A) &rst ixpk= 420, nxpk= 15, iat= 619, 636, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 0 AMB 15-2:421 40 GLU HN 4.50 (# 421:15 Single Ambig) &rst ixpk= 421, nxpk= 15, iat= -1, 636, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 590, 604, &end # # 20 TRP HH2 40 GLU HN 4.50 (# 422:15 Unique 2.43, 2.79 A) &rst ixpk= 422, nxpk= 15, iat= 332, 636, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 41 ASP HN 40 GLU HN 3.50 (# 423:15 Unique 2.73, 2.76 A) &rst ixpk= 423, nxpk= 15, iat= 651, 636, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 57 ASN HD2+ 59 ARG HN 4.50 (# 424:15 Unique 1.83, 3.54 A) &rst ixpk= 424, nxpk= 15, iat= -1, 939, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 919, 920, &end # # 39 LEU HN 40 GLU HN 4.50 (# 425:15 Unique 2.68, 2.75 A) &rst ixpk= 425, nxpk= 15, iat= 617, 636, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 59 ARG HA 59 ARG HN 2.80 (# 426:15 Unique 2.88, 2.91 A) &rst ixpk= 426, nxpk= 15, iat= 941, 939, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 15-2:427 59 ARG HN 3.50 (# 427:15 Single Ambig) &rst ixpk= 427, nxpk= 15, iat= -1, 939, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 946, 947, 946, 947, &end # # 59 ARG HB- 59 ARG HN 2.80 (# 428:15 Unique 2.16, 3.06 A) &rst ixpk= 428, nxpk= 15, iat= -1, 939, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 943, 944, &end # # 0 AMB 15-2:429 59 ARG HN 5.50 (# 429:15 Single Ambig) &rst ixpk= 429, nxpk= 15, iat= -1, 939, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 979, 980, 979, 980, &end # # 59 ARG HB+ 59 ARG HN 2.80 (# 430:15 Unique 2.16, 3.06 A) &rst ixpk= 430, nxpk= 15, iat= -1, 939, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 943, 944, &end # # 0 AMB 15-2:431 59 ARG HN 4.50 (# 431:15 Single Ambig) &rst ixpk= 431, nxpk= 15, iat= -1, 939, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 931, 932, 982, 983, 982, 983, &end # # 1 MET HG- 59 ARG HN 5.50 (# 432:15 Unique 5.21, 5.93 A) &rst ixpk= 432, nxpk= 15, iat= -1, 939, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 11, 12, &end # # 57 ASN HB- 59 ARG HN 5.50 (# 433:15 Unique 2.64, 3.65 A) &rst ixpk= 433, nxpk= 15, iat= -1, 939, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 914, 915, &end # # 0 AMB 15-2:434 59 ARG HN 7.00 (# 434:15 Single Ambig) &rst ixpk= 434, nxpk= 15, iat= -1, 939, r1= 0.00, r2= 1.80, r3= 8.82, r4= 9.57, igr1= 949, 950, 967, 968, &end # # 57 ASN HB+ 59 ARG HN 7.00 (# 435:15 Unique 2.64, 3.65 A) &rst ixpk= 435, nxpk= 15, iat= -1, 939, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr1= 914, 915, &end # # 58 GLU HA 59 ARG HN 4.50 (# 436:15 Unique 3.41, 3.42 A) &rst ixpk= 436, nxpk= 15, iat= 926, 939, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 60 ASP HA 59 ARG HN 4.50 (# 437:15 Unique 4.58, 4.60 A) &rst ixpk= 437, nxpk= 15, iat= 965, 939, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 60 ASP HN 59 ARG HN 3.50 (# 438:15 Unique 2.36, 2.38 A) &rst ixpk= 438, nxpk= 15, iat= 963, 939, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 58 GLU HN 59 ARG HN 4.50 (# 439:15 Unique 2.66, 2.68 A) &rst ixpk= 439, nxpk= 15, iat= 924, 939, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 15-2:440 41 ASP HN 5.50 (# 440:15 Single Ambig) &rst ixpk= 440, nxpk= 15, iat= -1, 651, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1= 670, 667, 668, &end # # 41 ASP HB+ 41 ASP HN 3.50 (# 441:15 Unique 2.08, 2.65 A) &rst ixpk= 441, nxpk= 15, iat= -1, 651, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 655, 656, &end # # 40 GLU HA 41 ASP HN 4.50 (# 442:15 Unique 3.47, 3.48 A) &rst ixpk= 442, nxpk= 15, iat= 638, 651, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 15-2:443 41 ASP HN 4.50 (# 443:15 Single Ambig) &rst ixpk= 443, nxpk= 15, iat= -1, 651, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 604, 590, &end # # 41 ASP HA 41 ASP HN 2.80 (# 444:15 Unique 2.84, 2.85 A) &rst ixpk= 444, nxpk= 15, iat= 653, 651, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 15-2:445 0 AMB 15-1:445 7.00 (# 445:15 Double Ambig) &rst ixpk= 445, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.82, r4= 9.57, igr1= 682, 223, igr2= 651, 201, &end # # 43 VAL MGX 42 LEU HN 7.00 (# 446:15 Unique 4.67, 6.32 A) &rst ixpk= 446, nxpk= 15, iat= -1, 663, r1= 0.00, r2= 1.80, r3= 9.44, r4=10.19, igr1= 688, 689, 690, 692, 693, 694, &end # # 42 LEU MDX 42 LEU HN 4.50 (# 447:15 Unique 3.35, 4.56 A) &rst ixpk= 447, nxpk= 15, iat= -1, 663, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 672, 673, 674, 676, 677, 678, &end # # 43 VAL HB 42 LEU HN 7.00 (# 448:15 Unique 5.04, 5.07 A) &rst ixpk= 448, nxpk= 15, iat= 686, 663, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 0 AMB 15-2:449 42 LEU HN 2.80 (# 449:15 Single Ambig) &rst ixpk= 449, nxpk= 15, iat= -1, 663, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 667, 668, 670, &end # # 42 LEU HB+ 42 LEU HN 2.80 (# 450:15 Unique 2.22, 2.88 A) &rst ixpk= 450, nxpk= 15, iat= -1, 663, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 667, 668, &end # # 41 ASP HB+ 42 LEU HN 4.50 (# 451:15 Unique 2.22, 2.58 A) &rst ixpk= 451, nxpk= 15, iat= -1, 663, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 655, 656, &end # # 41 ASP HB- 42 LEU HN 4.50 (# 452:15 Unique 2.22, 2.58 A) &rst ixpk= 452, nxpk= 15, iat= -1, 663, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 655, 656, &end # # 0 AMB 15-2:453 42 LEU HN 7.00 (# 453:15 Single Ambig) &rst ixpk= 453, nxpk= 15, iat= -1, 663, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr1= 638, 684, &end # # 0 AMB 15-2:454 42 LEU HN 4.50 (# 454:15 Single Ambig) &rst ixpk= 454, nxpk= 15, iat= -1, 663, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 619, 726, 727, &end # # 42 LEU HA 42 LEU HN 3.50 (# 455:15 Unique 2.75, 2.75 A) &rst ixpk= 455, nxpk= 15, iat= 665, 663, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 41 ASP HA 42 LEU HN 4.50 (# 456:15 Unique 3.57, 3.57 A) &rst ixpk= 456, nxpk= 15, iat= 653, 663, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 43 VAL HN 42 LEU HN 3.50 (# 457:15 Unique 2.78, 2.78 A) &rst ixpk= 457, nxpk= 15, iat= 682, 663, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 43 VAL MGX 0 AMB 15-1:458 2.80 (# 458:15 Single Ambig) &rst ixpk= 458, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 688, 689, 690, 692, 693, 694, igr2= 682, 753, &end # # 43 VAL MGY 0 AMB 15-1:459 3.50 (# 459:15 Single Ambig) &rst ixpk= 459, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 688, 689, 690, 692, 693, 694, igr2= 682, 753, &end # # 47 LEU MDY 47 LEU HN 3.50 (# 460:15 Unique 4.12, 4.69 A) &rst ixpk= 460, nxpk= 15, iat= -1, 753, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 762, 763, 764, 766, 767, 768, &end # # 0 AMB 15-2:461 0 AMB 15-1:461 3.50 (# 461:15 Double Ambig) &rst ixpk= 461, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 672, 673, 674, 676, 677, 678, 278, 279, 280, 282, 283, 284, 278, 279, 280, 282, 283, 284, igr2= 682, 753, &end # # 43 VAL HB 43 VAL HN 2.80 (# 462:15 Unique 2.48, 2.51 A) &rst ixpk= 462, nxpk= 15, iat= 686, 682, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 47 LEU HB+ 47 LEU HN 2.80 (# 463:15 Unique 2.19, 2.85 A) &rst ixpk= 463, nxpk= 15, iat= -1, 753, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 757, 758, &end # # 47 LEU HG 47 LEU HN 2.80 (# 464:15 Unique 2.86, 2.88 A) &rst ixpk= 464, nxpk= 15, iat= 760, 753, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 42 LEU HG 43 VAL HN 2.80 (# 465:15 Unique 2.05, 2.08 A) &rst ixpk= 465, nxpk= 15, iat= 670, 682, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 15-2:466 43 VAL HN 3.50 (# 466:15 Single Ambig) &rst ixpk= 466, nxpk= 15, iat= -1, 682, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 667, 668, 621, 622, &end # # 46 PHE HB- 47 LEU HN 4.50 (# 467:15 Unique 2.59, 2.79 A) &rst ixpk= 467, nxpk= 15, iat= -1, 753, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 737, 738, &end # # 48 PRO HD- 47 LEU HN 4.50 (# 468:15 Unique 2.15, 2.67 A) &rst ixpk= 468, nxpk= 15, iat= -1, 753, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 773, 774, &end # # 46 PHE HB+ 47 LEU HN 4.50 (# 469:15 Unique 2.59, 2.79 A) &rst ixpk= 469, nxpk= 15, iat= -1, 753, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 737, 738, &end # # 0 AMB 15-2:470 0 AMB 15-1:470 3.50 (# 470:15 Double Ambig) &rst ixpk= 470, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 684, 638, igr2= 682, 753, &end # # 48 PRO HD+ 47 LEU HN 3.50 (# 471:15 Unique 2.15, 2.67 A) &rst ixpk= 471, nxpk= 15, iat= -1, 753, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 773, 774, &end # # 0 AMB 15-2:472 47 LEU HN 2.80 (# 472:15 Single Ambig) &rst ixpk= 472, nxpk= 15, iat= -1, 753, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 755, 700, &end # # 0 AMB 15-2:473 43 VAL HN 5.50 (# 473:15 Single Ambig) &rst ixpk= 473, nxpk= 15, iat= -1, 682, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1= 619, 726, 727, &end # # 42 LEU HA 43 VAL HN 4.50 (# 474:15 Unique 3.50, 3.50 A) &rst ixpk= 474, nxpk= 15, iat= 665, 682, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 46 PHE HA 47 LEU HN 5.50 (# 475:15 Unique 3.55, 3.56 A) &rst ixpk= 475, nxpk= 15, iat= 735, 753, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 46 PHE HD 0 AMB 15-1:476 7.00 (# 476:15 Single Ambig) &rst ixpk= 476, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.82, r4= 9.57, igr1= 741, 749, igr2= 753, 682, &end # # 45 SER HN 0 AMB 15-1:477 5.50 (# 477:15 Single Ambig) &rst ixpk= 477, nxpk= 15, iat= 722, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 682, 753, &end # # 0 AMB 15-2:478 43 VAL HN 3.50 (# 478:15 Single Ambig) &rst ixpk= 478, nxpk= 15, iat= -1, 682, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 663, 651, &end # # 46 PHE HN 47 LEU HN 3.50 (# 479:15 Unique 2.04, 2.14 A) &rst ixpk= 479, nxpk= 15, iat= 733, 753, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 44 ARG HN 43 VAL HN 3.50 (# 480:15 Unique 2.51, 2.55 A) &rst ixpk= 480, nxpk= 15, iat= 698, 682, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 43 VAL MGX 44 ARG HN 4.50 (# 481:15 Unique 3.83, 4.53 A) &rst ixpk= 481, nxpk= 15, iat= -1, 698, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 688, 689, 690, 692, 693, 694, &end # # 43 VAL MGY 44 ARG HN 4.50 (# 482:15 Unique 3.83, 4.53 A) &rst ixpk= 482, nxpk= 15, iat= -1, 698, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 688, 689, 690, 692, 693, 694, &end # # 0 AMB 15-2:483 44 ARG HN 4.50 (# 483:15 Single Ambig) &rst ixpk= 483, nxpk= 15, iat= -1, 698, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 278, 279, 280, 282, 283, 284, 278, 279, 280, 282, 283, 284, &end # # 43 VAL HB 44 ARG HN 4.50 (# 484:15 Unique 2.60, 2.63 A) &rst ixpk= 484, nxpk= 15, iat= 686, 698, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 15-2:485 44 ARG HN 4.50 (# 485:15 Single Ambig) &rst ixpk= 485, nxpk= 15, iat= -1, 698, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 705, 706, 705, 706, &end # # 44 ARG HB+ 44 ARG HN 2.80 (# 486:15 Unique 2.08, 2.72 A) &rst ixpk= 486, nxpk= 15, iat= -1, 698, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 702, 703, &end # # 0 AMB 15-2:487 44 ARG HN 5.50 (# 487:15 Single Ambig) &rst ixpk= 487, nxpk= 15, iat= -1, 698, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 708, 709, 708, 709, 737, 738, &end # # 43 VAL HA 44 ARG HN 4.50 (# 488:15 Unique 3.52, 3.53 A) &rst ixpk= 488, nxpk= 15, iat= 684, 698, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 15-2:489 44 ARG HN 7.00 (# 489:15 Single Ambig) &rst ixpk= 489, nxpk= 15, iat= -1, 698, r1= 0.00, r2= 1.80, r3= 9.90, r4=10.65, igr1= 643, 644, 643, 644, 640, 641, 640, 641, &end # # 44 ARG HA 44 ARG HN 3.50 (# 490:15 Unique 2.85, 2.86 A) &rst ixpk= 490, nxpk= 15, iat= 700, 698, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 41 ASP HA 44 ARG HN 4.50 (# 491:15 Unique 3.35, 3.40 A) &rst ixpk= 491, nxpk= 15, iat= 653, 698, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 45 SER HN 44 ARG HN 2.80 (# 492:15 Unique 2.54, 2.55 A) &rst ixpk= 492, nxpk= 15, iat= 722, 698, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 43 VAL HN 44 ARG HN 2.80 (# 493:15 Unique 2.51, 2.55 A) &rst ixpk= 493, nxpk= 15, iat= 682, 698, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 15-2:494 44 ARG HN 5.50 (# 494:15 Single Ambig) &rst ixpk= 494, nxpk= 15, iat= -1, 698, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 663, 651, &end # # 0 AMB 15-2:495 45 SER HN 5.50 (# 495:15 Single Ambig) &rst ixpk= 495, nxpk= 15, iat= -1, 722, r1= 0.00, r2= 1.80, r3= 9.34, r4=10.09, igr1= 672, 673, 674, 676, 677, 678, 672, 673, 674, 676, 677, 678, 278, 279, 280, 282, 283, 284, 278, 279, 280, 282, 283, 284, &end # # 0 AMB 15-2:496 45 SER HN 5.50 (# 496:15 Single Ambig) &rst ixpk= 496, nxpk= 15, iat= -1, 722, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 705, 706, 705, 706, &end # # 44 ARG HB+ 45 SER HN 3.50 (# 497:15 Unique 3.38, 3.76 A) &rst ixpk= 497, nxpk= 15, iat= -1, 722, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 702, 703, &end # # 46 PHE HB- 45 SER HN 5.50 (# 498:15 Unique 3.66, 4.41 A) &rst ixpk= 498, nxpk= 15, iat= -1, 722, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 737, 738, &end # # 0 AMB 15-2:499 45 SER HN 5.50 (# 499:15 Single Ambig) &rst ixpk= 499, nxpk= 15, iat= -1, 722, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 737, 738, 708, 709, &end # # 44 ARG HA 45 SER HN 4.50 (# 500:15 Unique 3.32, 3.32 A) &rst ixpk= 500, nxpk= 15, iat= 700, 722, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 45 SER HB- 45 SER HN 3.50 (# 501:15 Unique 2.46, 2.99 A) &rst ixpk= 501, nxpk= 15, iat= -1, 722, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 726, 727, &end # # 45 SER HB+ 45 SER HN 3.50 (# 502:15 Unique 2.46, 2.99 A) &rst ixpk= 502, nxpk= 15, iat= -1, 722, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 726, 727, &end # # 42 LEU HA 45 SER HN 4.50 (# 503:15 Unique 3.59, 3.60 A) &rst ixpk= 503, nxpk= 15, iat= 665, 722, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 45 SER HA 45 SER HN 3.50 (# 504:15 Unique 2.95, 2.95 A) &rst ixpk= 504, nxpk= 15, iat= 724, 722, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 46 PHE HN 45 SER HN 2.80 (# 505:15 Unique 2.22, 2.23 A) &rst ixpk= 505, nxpk= 15, iat= 733, 722, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 44 ARG HN 45 SER HN 3.50 (# 506:15 Unique 2.54, 2.55 A) &rst ixpk= 506, nxpk= 15, iat= 698, 722, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 15-2:507 45 SER HN 4.50 (# 507:15 Single Ambig) &rst ixpk= 507, nxpk= 15, iat= -1, 722, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 682, 753, &end # # 43 VAL HA 45 SER HN 5.50 (# 508:15 Unique 3.66, 3.67 A) &rst ixpk= 508, nxpk= 15, iat= 684, 722, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 46 PHE HB- 46 PHE HN 2.80 (# 509:15 Unique 2.56, 3.01 A) &rst ixpk= 509, nxpk= 15, iat= -1, 733, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 737, 738, &end # # 119 LYS HG- 119 LYS HN 4.50 (# 510:15 Unique 2.22, 3.53 A) &rst ixpk= 510, nxpk= 15, iat= -1,1847, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1854,1855, &end # # 48 PRO HD- 46 PHE HN 5.50 (# 511:15 Unique 2.12, 2.95 A) &rst ixpk= 511, nxpk= 15, iat= -1, 733, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 773, 774, &end # # 46 PHE HB+ 46 PHE HN 3.50 (# 512:15 Unique 2.56, 3.01 A) &rst ixpk= 512, nxpk= 15, iat= -1, 733, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 737, 738, &end # # 43 VAL HA 46 PHE HN 4.50 (# 513:15 Unique 3.57, 3.60 A) &rst ixpk= 513, nxpk= 15, iat= 684, 733, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 48 PRO HD+ 46 PHE HN 7.00 (# 514:15 Unique 2.12, 2.95 A) &rst ixpk= 514, nxpk= 15, iat= -1, 733, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr1= 773, 774, &end # # 0 AMB 15-2:515 46 PHE HN 5.50 (# 515:15 Single Ambig) &rst ixpk= 515, nxpk= 15, iat= -1, 733, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 700, 755, &end # # 0 AMB 15-2:516 0 AMB 15-1:516 4.50 (# 516:15 Double Ambig) &rst ixpk= 516, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 726, 727,1779,1780, igr2= 733,1847, &end # # 0 AMB 15-2:517 0 AMB 15-1:517 4.50 (# 517:15 Double Ambig) &rst ixpk= 517, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1= 726, 727,1806,1779,1780, igr2= 733,1847, &end # # 45 SER HA 46 PHE HN 4.50 (# 518:15 Unique 3.13, 3.15 A) &rst ixpk= 518, nxpk= 15, iat= 724, 733, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 46 PHE HA 46 PHE HN 3.50 (# 519:15 Unique 2.94, 2.94 A) &rst ixpk= 519, nxpk= 15, iat= 735, 733, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 46 PHE HD 46 PHE HN 5.50 (# 520:15 Unique 3.88, 4.71 A) &rst ixpk= 520, nxpk= 15, iat= -1, 733, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 741, 749, &end # # 45 SER HN 46 PHE HN 2.80 (# 521:15 Unique 2.22, 2.23 A) &rst ixpk= 521, nxpk= 15, iat= 722, 733, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 47 LEU HN 46 PHE HN 3.50 (# 522:15 Unique 2.04, 2.14 A) &rst ixpk= 522, nxpk= 15, iat= 753, 733, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 47 LEU HB- 47 LEU HN 2.80 (# 524:15 Unique 2.19, 2.85 A) &rst ixpk= 524, nxpk= 15, iat= -1, 753, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 757, 758, &end # # 50 ALA MB 49 GLU HN 4.50 (# 525:15 Unique 3.51, 4.42 A) &rst ixpk= 525, nxpk= 15, iat= -1, 786, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 805, 806, 807, &end # # 0 AMB 15-2:526 49 GLU HN 2.80 (# 526:15 Single Ambig) &rst ixpk= 526, nxpk= 15, iat= -1, 786, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 790, 791, 779, 780, &end # # 0 AMB 15-2:527 49 GLU HN 4.50 (# 527:15 Single Ambig) &rst ixpk= 527, nxpk= 15, iat= -1, 786, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 793, 794, 776, 777, &end # # 48 PRO HB+ 49 GLU HN 4.50 (# 528:15 Unique 3.91, 4.20 A) &rst ixpk= 528, nxpk= 15, iat= -1, 786, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 779, 780, &end # # 48 PRO HD- 49 GLU HN 4.50 (# 529:15 Unique 2.95, 3.49 A) &rst ixpk= 529, nxpk= 15, iat= -1, 786, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 773, 774, &end # # 48 PRO HD+ 49 GLU HN 5.50 (# 530:15 Unique 2.95, 3.49 A) &rst ixpk= 530, nxpk= 15, iat= -1, 786, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 773, 774, &end # # 47 LEU HA 49 GLU HN 5.50 (# 531:15 Unique 3.70, 3.72 A) &rst ixpk= 531, nxpk= 15, iat= 755, 786, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 48 PRO HA 49 GLU HN 4.50 (# 532:15 Unique 3.32, 3.33 A) &rst ixpk= 532, nxpk= 15, iat= 782, 786, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 49 GLU HA 49 GLU HN 3.50 (# 533:15 Unique 2.94, 2.94 A) &rst ixpk= 533, nxpk= 15, iat= 788, 786, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 50 ALA HN 49 GLU HN 2.80 (# 534:15 Unique 2.07, 2.13 A) &rst ixpk= 534, nxpk= 15, iat= 801, 786, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 15-2:535 49 GLU HN 3.50 (# 535:15 Single Ambig) &rst ixpk= 535, nxpk= 15, iat= -1, 786, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 790, 791, 793, 794, &end # # 52 LEU MDY 50 ALA HN 5.50 (# 536:15 Unique 4.17, 5.71 A) &rst ixpk= 536, nxpk= 15, iat= -1, 801, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 834, 835, 836, 838, 839, 840, &end # # 50 ALA MB 50 ALA HN 2.80 (# 537:15 Unique 2.39, 3.12 A) &rst ixpk= 537, nxpk= 15, iat= -1, 801, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 805, 806, 807, &end # # 0 AMB 15-2:538 50 ALA HN 5.50 (# 538:15 Single Ambig) &rst ixpk= 538, nxpk= 15, iat= -1, 801, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1075,1076,1077,1079,1080,1081,1075,1076,1077,1079, 1080,1081, &end # # 0 AMB 15-2:539 50 ALA HN 7.00 (# 539:15 Single Ambig) &rst ixpk= 539, nxpk= 15, iat= -1, 801, r1= 0.00, r2= 1.80, r3= 8.41, r4= 9.16, igr1= 832, 776, 777, &end # # 0 AMB 15-2:540 50 ALA HN 4.50 (# 540:15 Single Ambig) &rst ixpk= 540, nxpk= 15, iat= -1, 801, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 790, 791, 779, 780, &end # # 49 GLU HG- 50 ALA HN 5.50 (# 541:15 Unique 4.55, 4.92 A) &rst ixpk= 541, nxpk= 15, iat= -1, 801, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 793, 794, &end # # 0 AMB 15-2:542 50 ALA HN 4.50 (# 542:15 Single Ambig) &rst ixpk= 542, nxpk= 15, iat= -1, 801, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 790, 791, 793, 794, &end # # 0 AMB 15-2:543 50 ALA HN 3.50 (# 543:15 Single Ambig) &rst ixpk= 543, nxpk= 15, iat= -1, 801, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 755, 812, 813, &end # # 50 ALA HA 50 ALA HN 3.50 (# 544:15 Unique 2.95, 2.95 A) &rst ixpk= 544, nxpk= 15, iat= 803, 801, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 49 GLU HN 50 ALA HN 2.80 (# 545:15 Unique 2.07, 2.13 A) &rst ixpk= 545, nxpk= 15, iat= 786, 801, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 52 LEU MDY 52 LEU HN 4.50 (# 546:15 Unique 2.61, 3.97 A) &rst ixpk= 546, nxpk= 15, iat= -1, 825, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 834, 835, 836, 838, 839, 840, &end # # 52 LEU MDX 52 LEU HN 4.50 (# 547:15 Unique 2.61, 3.97 A) &rst ixpk= 547, nxpk= 15, iat= -1, 825, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 834, 835, 836, 838, 839, 840, &end # # 50 ALA MB 52 LEU HN 4.50 (# 548:15 Unique 3.64, 4.53 A) &rst ixpk= 548, nxpk= 15, iat= -1, 825, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 805, 806, 807, &end # # 0 AMB 15-2:549 52 LEU HN 5.50 (# 549:15 Single Ambig) &rst ixpk= 549, nxpk= 15, iat= -1, 825, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1075,1076,1077,1079,1080,1081,1075,1076,1077,1079, 1080,1081, &end # # 52 LEU HB- 52 LEU HN 3.50 (# 550:15 Unique 3.10, 3.38 A) &rst ixpk= 550, nxpk= 15, iat= -1, 825, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 829, 830, &end # # 52 LEU HG 52 LEU HN 2.80 (# 551:15 Unique 1.91, 1.92 A) &rst ixpk= 551, nxpk= 15, iat= 832, 825, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 52 LEU HB+ 52 LEU HN 2.80 (# 552:15 Unique 3.10, 3.38 A) &rst ixpk= 552, nxpk= 15, iat= -1, 825, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 829, 830, &end # # 0 AMB 15-2:553 52 LEU HN 4.50 (# 553:15 Single Ambig) &rst ixpk= 553, nxpk= 15, iat= -1, 825, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 818, 819, 114, 115, &end # # 0 AMB 15-2:554 52 LEU HN 4.50 (# 554:15 Single Ambig) &rst ixpk= 554, nxpk= 15, iat= -1, 825, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 818, 819, 815, 816, 815, 816, &end # # 8 SER HB- 52 LEU HN 5.50 (# 557:15 Unique 3.12, 4.52 A) &rst ixpk= 557, nxpk= 15, iat= -1, 825, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 138, 139, &end # # 52 LEU HA 52 LEU HN 3.50 (# 562:15 Unique 2.94, 2.94 A) &rst ixpk= 562, nxpk= 15, iat= 827, 825, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 51 PRO HA 52 LEU HN 2.80 (# 563:15 Unique 2.51, 2.54 A) &rst ixpk= 563, nxpk= 15, iat= 821, 825, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 53 TRP HN 52 LEU HN 5.50 (# 569:15 Unique 4.45, 4.47 A) &rst ixpk= 569, nxpk= 15, iat= 844, 825, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 52 LEU MDY 53 TRP HN 5.50 (# 570:15 Unique 2.81, 4.52 A) &rst ixpk= 570, nxpk= 15, iat= -1, 844, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 834, 835, 836, 838, 839, 840, &end # # 52 LEU MDX 53 TRP HN 3.50 (# 571:15 Unique 2.81, 4.52 A) &rst ixpk= 571, nxpk= 15, iat= -1, 844, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 834, 835, 836, 838, 839, 840, &end # # 0 AMB 15-2:572 53 TRP HN 7.00 (# 572:15 Single Ambig) &rst ixpk= 572, nxpk= 15, iat= -1, 844, r1= 0.00, r2= 1.80, r3=10.59, r4=11.34, igr1=1075,1076,1077,1079,1080,1081,1075,1076,1077,1079, 1080,1081, &end # # 0 AMB 15-2:573 53 TRP HN 7.00 (# 573:15 Single Ambig) &rst ixpk= 573, nxpk= 15, iat= -1, 844, r1= 0.00, r2= 1.80, r3=10.10, r4=10.85, igr1= 874, 875, 876, 878, 879, 880, 805, 806, 807, &end # # 52 LEU HB- 53 TRP HN 3.50 (# 574:15 Unique 1.97, 2.76 A) &rst ixpk= 574, nxpk= 15, iat= -1, 844, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 829, 830, &end # # 52 LEU HG 53 TRP HN 4.50 (# 575:15 Unique 4.52, 4.55 A) &rst ixpk= 575, nxpk= 15, iat= 832, 844, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 52 LEU HB+ 53 TRP HN 4.50 (# 576:15 Unique 1.97, 2.76 A) &rst ixpk= 576, nxpk= 15, iat= -1, 844, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 829, 830, &end # # 66 MET ME 53 TRP HN 7.00 (# 577:15 Unique 4.42, 5.30 A) &rst ixpk= 577, nxpk= 15, iat= -1, 844, r1= 0.00, r2= 1.80, r3= 8.41, r4= 9.16, igr1=1060,1061,1062, &end # # 66 MET HB- 53 TRP HN 7.00 (# 578:15 Unique 2.96, 3.98 A) &rst ixpk= 578, nxpk= 15, iat= -1, 844, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr1=1053,1054, &end # # 53 TRP HB- 53 TRP HN 4.50 (# 579:15 Unique 2.58, 3.15 A) &rst ixpk= 579, nxpk= 15, iat= -1, 844, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 848, 849, &end # # 53 TRP HB+ 53 TRP HN 3.50 (# 580:15 Unique 2.58, 3.15 A) &rst ixpk= 580, nxpk= 15, iat= -1, 844, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 848, 849, &end # # 52 LEU HA 53 TRP HN 2.80 (# 581:15 Unique 2.54, 2.57 A) &rst ixpk= 581, nxpk= 15, iat= 827, 844, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 53 TRP HA 53 TRP HN 4.50 (# 583:15 Unique 2.93, 2.94 A) &rst ixpk= 583, nxpk= 15, iat= 846, 844, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 67 LEU HA 53 TRP HN 4.50 (# 584:15 Unique 3.26, 3.43 A) &rst ixpk= 584, nxpk= 15, iat=1068, 844, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 53 TRP HD1 53 TRP HN 4.50 (# 585:15 Unique 2.22, 2.28 A) &rst ixpk= 585, nxpk= 15, iat= 852, 844, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 52 LEU HN 53 TRP HN 7.00 (# 586:15 Unique 4.45, 4.47 A) &rst ixpk= 586, nxpk= 15, iat= 825, 844, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 66 MET HN 53 TRP HN 4.50 (# 587:15 Unique 2.58, 2.76 A) &rst ixpk= 587, nxpk= 15, iat=1049, 844, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 54 VAL HN 53 TRP HN 5.50 (# 588:15 Unique 4.51, 4.53 A) &rst ixpk= 588, nxpk= 15, iat= 868, 844, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 5 ILE MG2 54 VAL HN 4.50 (# 589:15 Unique 3.22, 3.83 A) &rst ixpk= 589, nxpk= 15, iat= -1, 868, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 73, 74, 75, &end # # 16 LEU MDX 54 VAL HN 7.00 (# 590:15 Unique 6.12, 7.07 A) &rst ixpk= 590, nxpk= 15, iat= -1, 868, r1= 0.00, r2= 1.80, r3= 9.44, r4=10.19, igr1= 262, 263, 264, 266, 267, 268, &end # # 54 VAL MGX 54 VAL HN 3.50 (# 591:15 Unique 1.99, 3.62 A) &rst ixpk= 591, nxpk= 15, iat= -1, 868, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 874, 875, 876, 878, 879, 880, &end # # 0 AMB 15-2:592 54 VAL HN 5.50 (# 592:15 Single Ambig) &rst ixpk= 592, nxpk= 15, iat= -1, 868, r1= 0.00, r2= 1.80, r3= 8.07, r4= 8.82, igr1= 117, 118, 900, 901, 902, 904, 905, 906, 77, 78, &end # # 54 VAL MGY 54 VAL HN 4.50 (# 593:15 Unique 1.99, 3.62 A) &rst ixpk= 593, nxpk= 15, iat= -1, 868, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 874, 875, 876, 878, 879, 880, &end # # 6 ARG HG+ 54 VAL HN 7.00 (# 594:15 Unique 3.16, 3.76 A) &rst ixpk= 594, nxpk= 15, iat= -1, 868, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr1= 93, 94, &end # # 54 VAL HB 54 VAL HN 3.50 (# 595:15 Unique 3.48, 3.50 A) &rst ixpk= 595, nxpk= 15, iat= 872, 868, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 53 TRP HB- 54 VAL HN 4.50 (# 596:15 Unique 2.31, 2.88 A) &rst ixpk= 596, nxpk= 15, iat= -1, 868, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 848, 849, &end # # 53 TRP HB+ 54 VAL HN 5.50 (# 597:15 Unique 2.31, 2.88 A) &rst ixpk= 597, nxpk= 15, iat= -1, 868, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 848, 849, &end # # 7 ARG HA 54 VAL HN 4.50 (# 598:15 Unique 3.53, 3.55 A) &rst ixpk= 598, nxpk= 15, iat= 112, 868, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 53 TRP HA 54 VAL HN 2.80 (# 599:15 Unique 2.40, 2.46 A) &rst ixpk= 599, nxpk= 15, iat= 846, 868, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 54 VAL HA 54 VAL HN 4.50 (# 600:15 Unique 2.94, 2.95 A) &rst ixpk= 600, nxpk= 15, iat= 870, 868, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 5 ILE HA 54 VAL HN 7.00 (# 601:15 Unique 4.18, 4.23 A) &rst ixpk= 601, nxpk= 15, iat= 69, 868, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 53 TRP HE3 54 VAL HN 4.50 (# 602:15 Unique 3.73, 3.80 A) &rst ixpk= 602, nxpk= 15, iat= 863, 868, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 53 TRP HN 54 VAL HN 7.00 (# 603:15 Unique 4.51, 4.53 A) &rst ixpk= 603, nxpk= 15, iat= 844, 868, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 6 ARG HN 54 VAL HN 4.50 (# 604:15 Unique 2.49, 2.57 A) &rst ixpk= 604, nxpk= 15, iat= 86, 868, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 8 SER HN 54 VAL HN 7.00 (# 605:15 Unique 4.26, 4.33 A) &rst ixpk= 605, nxpk= 15, iat= 134, 868, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 55 ALA HN 54 VAL HN 7.00 (# 606:15 Unique 4.28, 4.30 A) &rst ixpk= 606, nxpk= 15, iat= 884, 868, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 0 AMB 15-2:607 55 ALA HN 4.50 (# 607:15 Single Ambig) &rst ixpk= 607, nxpk= 15, iat= -1, 884, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1=1012,1013,1014,1016,1017,1018, 262, 263, 264, 266, 267, 268,1362,1363,1364,1366,1367,1368, &end # # 0 AMB 15-2:608 55 ALA HN 3.50 (# 608:15 Single Ambig) &rst ixpk= 608, nxpk= 15, iat= -1, 884, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 874, 875, 876, 878, 879, 880,1428,1429,1430,1432, 1433,1434, &end # # 0 AMB 15-2:609 55 ALA HN 5.50 (# 609:15 Single Ambig) &rst ixpk= 609, nxpk= 15, iat= -1, 884, r1= 0.00, r2= 1.80, r3= 8.54, r4= 9.29, igr1= 900, 901, 902, 904, 905, 906,1362,1363,1364,1366, 1367,1368, 77, 78, &end # # 0 AMB 15-2:610 55 ALA HN 2.80 (# 610:15 Single Ambig) &rst ixpk= 610, nxpk= 15, iat= -1, 884, r1= 0.00, r2= 1.80, r3= 4.04, r4= 4.79, igr1= 888, 889, 890, 874, 875, 876, 878, 879, 880, &end # # 54 VAL HB 55 ALA HN 3.50 (# 611:15 Unique 3.41, 3.45 A) &rst ixpk= 611, nxpk= 15, iat= 872, 884, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 54 VAL HA 55 ALA HN 2.80 (# 612:15 Unique 2.15, 2.15 A) &rst ixpk= 612, nxpk= 15, iat= 870, 884, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 55 ALA HA 55 ALA HN 4.50 (# 613:15 Unique 2.92, 2.92 A) &rst ixpk= 613, nxpk= 15, iat= 886, 884, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 65 PHE HA 55 ALA HN 4.50 (# 614:15 Unique 3.02, 3.10 A) &rst ixpk= 614, nxpk= 15, iat=1031, 884, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 64 GLY HN 55 ALA HN 4.50 (# 615:15 Unique 2.99, 3.27 A) &rst ixpk= 615, nxpk= 15, iat=1022, 884, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 56 VAL HN 55 ALA HN 5.50 (# 616:15 Unique 4.22, 4.23 A) &rst ixpk= 616, nxpk= 15, iat= 894, 884, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 66 MET HN 55 ALA HN 7.00 (# 617:15 Unique 4.48, 4.60 A) &rst ixpk= 617, nxpk= 15, iat=1049, 884, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 0 AMB 15-2:618 55 ALA HN 7.00 (# 618:15 Single Ambig) &rst ixpk= 618, nxpk= 15, iat= -1, 884, r1= 0.00, r2= 1.80, r3= 8.82, r4= 9.57, igr1=1033,1034, 848, 849, &end # # 91 LEU MDY 55 ALA HN 4.50 (# 619:15 Unique 3.33, 4.11 A) &rst ixpk= 619, nxpk= 15, iat= -1, 884, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1428,1429,1430,1432,1433,1434, &end # # 56 VAL MGY 56 VAL HN 3.50 (# 620:15 Unique 2.20, 3.18 A) &rst ixpk= 620, nxpk= 15, iat= -1, 894, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 900, 901, 902, 904, 905, 906, &end # # 0 AMB 15-2:621 56 VAL HN 5.50 (# 621:15 Single Ambig) &rst ixpk= 621, nxpk= 15, iat= -1, 894, r1= 0.00, r2= 1.80, r3= 7.93, r4= 8.68, igr1= 50, 51, 52,1362,1363,1364,1366,1367,1368, &end # # 0 AMB 15-2:622 56 VAL HN 4.50 (# 622:15 Single Ambig) &rst ixpk= 622, nxpk= 15, iat= -1, 894, r1= 0.00, r2= 1.80, r3= 7.07, r4= 7.82, igr1= 43, 44, 45,1428,1429,1430,1432,1433,1434, 874, 875, 876, 878, 879, 880, &end # # 56 VAL MGX 56 VAL HN 2.80 (# 623:15 Unique 2.20, 3.18 A) &rst ixpk= 623, nxpk= 15, iat= -1, 894, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 900, 901, 902, 904, 905, 906, &end # # 0 AMB 15-2:624 56 VAL HN 3.50 (# 624:15 Single Ambig) &rst ixpk= 624, nxpk= 15, iat= -1, 894, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 888, 889, 890,1012,1013,1014,1016,1017,1018, &end # # 56 VAL HB 56 VAL HN 7.00 (# 625:15 Unique 3.65, 3.67 A) &rst ixpk= 625, nxpk= 15, iat= 898, 894, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 0 AMB 15-2:626 56 VAL HN 5.50 (# 626:15 Single Ambig) &rst ixpk= 626, nxpk= 15, iat= -1, 894, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 77, 78, 47, 48, &end # # 55 ALA HA 56 VAL HN 2.80 (# 627:15 Unique 2.17, 2.18 A) &rst ixpk= 627, nxpk= 15, iat= 886, 894, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 56 VAL HA 56 VAL HN 3.50 (# 628:15 Unique 2.92, 2.93 A) &rst ixpk= 628, nxpk= 15, iat= 896, 894, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 55 ALA HN 56 VAL HN 5.50 (# 629:15 Unique 4.22, 4.23 A) &rst ixpk= 629, nxpk= 15, iat= 884, 894, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 4 SER HN 56 VAL HN 4.50 (# 630:15 Unique 3.40, 3.50 A) &rst ixpk= 630, nxpk= 15, iat= 56, 894, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 56 VAL MGY 57 ASN HN 4.50 (# 631:15 Unique 3.91, 4.48 A) &rst ixpk= 631, nxpk= 15, iat= -1, 910, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 900, 901, 902, 904, 905, 906, &end # # 63 VAL MGX 57 ASN HN 4.50 (# 632:15 Unique 3.22, 4.95 A) &rst ixpk= 632, nxpk= 15, iat= -1, 910, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1012,1013,1014,1016,1017,1018, &end # # 0 AMB 15-2:633 57 ASN HN 4.50 (# 633:15 Single Ambig) &rst ixpk= 633, nxpk= 15, iat= -1, 910, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 900, 901, 902, 904, 905, 906,1297,1298,1299,1301, 1302,1303, &end # # 63 VAL MGY 57 ASN HN 4.50 (# 634:15 Unique 3.22, 4.95 A) &rst ixpk= 634, nxpk= 15, iat= -1, 910, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1012,1013,1014,1016,1017,1018, &end # # 56 VAL HB 57 ASN HN 3.50 (# 635:15 Unique 2.41, 2.51 A) &rst ixpk= 635, nxpk= 15, iat= 898, 910, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 15-2:636 57 ASN HN 5.50 (# 636:15 Single Ambig) &rst ixpk= 636, nxpk= 15, iat= -1, 910, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 979, 980, 979, 980, &end # # 57 ASN HB- 57 ASN HN 4.50 (# 637:15 Unique 2.85, 3.33 A) &rst ixpk= 637, nxpk= 15, iat= -1, 910, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 914, 915, &end # # 57 ASN HB+ 57 ASN HN 5.50 (# 638:15 Unique 2.85, 3.33 A) &rst ixpk= 638, nxpk= 15, iat= -1, 910, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 914, 915, &end # # 60 ASP HA 57 ASN HN 5.50 (# 639:15 Unique 3.51, 3.64 A) &rst ixpk= 639, nxpk= 15, iat= 965, 910, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 57 ASN HA 57 ASN HN 4.50 (# 640:15 Unique 2.93, 2.94 A) &rst ixpk= 640, nxpk= 15, iat= 912, 910, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 56 VAL HA 57 ASN HN 2.80 (# 641:15 Unique 2.26, 2.35 A) &rst ixpk= 641, nxpk= 15, iat= 896, 910, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 61 GLN HN 57 ASN HN 4.50 (# 642:15 Unique 2.26, 2.33 A) &rst ixpk= 642, nxpk= 15, iat= 975, 910, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 60 ASP HN 57 ASN HN 7.00 (# 643:15 Unique 3.08, 3.29 A) &rst ixpk= 643, nxpk= 15, iat= 963, 910, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 63 VAL HN 57 ASN HN 5.50 (# 644:15 Unique 4.35, 4.53 A) &rst ixpk= 644, nxpk= 15, iat=1006, 910, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 0 AMB 15-2:645 58 GLU HN 3.50 (# 645:15 Single Ambig) &rst ixpk= 645, nxpk= 15, iat= -1, 924, r1= 0.00, r2= 1.80, r3= 4.84, r4= 5.59, igr1= 928, 929, 928, 929, 15, 16, 17, &end # # 58 GLU HG- 58 GLU HN 4.50 (# 646:15 Unique 4.29, 4.43 A) &rst ixpk= 646, nxpk= 15, iat= -1, 924, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 931, 932, &end # # 1 MET HG- 58 GLU HN 5.50 (# 647:15 Unique 2.83, 3.71 A) &rst ixpk= 647, nxpk= 15, iat= -1, 924, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 11, 12, &end # # 57 ASN HB- 58 GLU HN 4.50 (# 648:15 Unique 1.81, 2.66 A) &rst ixpk= 648, nxpk= 15, iat= -1, 924, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 914, 915, &end # # 57 ASN HB+ 58 GLU HN 3.50 (# 649:15 Unique 1.81, 2.66 A) &rst ixpk= 649, nxpk= 15, iat= -1, 924, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 914, 915, &end # # 58 GLU HA 58 GLU HN 4.50 (# 650:15 Unique 2.78, 2.79 A) &rst ixpk= 650, nxpk= 15, iat= 926, 924, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 57 ASN HA 58 GLU HN 3.50 (# 652:15 Unique 2.71, 2.73 A) &rst ixpk= 652, nxpk= 15, iat= 912, 924, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 59 ARG HN 58 GLU HN 5.50 (# 653:15 Unique 2.66, 2.68 A) &rst ixpk= 653, nxpk= 15, iat= 939, 924, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 2 VAL HB 58 GLU HN 5.50 (# 654:15 Unique 3.65, 4.40 A) &rst ixpk= 654, nxpk= 15, iat= 25, 924, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 0 AMB 15-2:655 60 ASP HN 4.50 (# 655:15 Single Ambig) &rst ixpk= 655, nxpk= 15, iat= -1, 963, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 946, 947, 946, 947, &end # # 59 ARG HB- 60 ASP HN 5.50 (# 656:15 Unique 3.25, 3.87 A) &rst ixpk= 656, nxpk= 15, iat= -1, 963, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 943, 944, &end # # 56 VAL HB 60 ASP HN 3.50 (# 657:15 Unique 3.53, 3.55 A) &rst ixpk= 657, nxpk= 15, iat= 898, 963, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 15-2:658 60 ASP HN 5.50 (# 658:15 Single Ambig) &rst ixpk= 658, nxpk= 15, iat= -1, 963, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 979, 980, 979, 980, &end # # 59 ARG HB+ 60 ASP HN 4.50 (# 659:15 Unique 3.25, 3.87 A) &rst ixpk= 659, nxpk= 15, iat= -1, 963, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 943, 944, &end # # 60 ASP HB- 60 ASP HN 3.50 (# 660:15 Unique 3.15, 3.80 A) &rst ixpk= 660, nxpk= 15, iat= -1, 963, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 967, 968, &end # # 60 ASP HB+ 60 ASP HN 4.50 (# 661:15 Unique 3.15, 3.80 A) &rst ixpk= 661, nxpk= 15, iat= -1, 963, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 967, 968, &end # # 58 GLU HA 60 ASP HN 4.50 (# 662:15 Unique 3.61, 3.65 A) &rst ixpk= 662, nxpk= 15, iat= 926, 963, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 60 ASP HA 60 ASP HN 2.80 (# 663:15 Unique 2.28, 2.28 A) &rst ixpk= 663, nxpk= 15, iat= 965, 963, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 59 ARG HA 60 ASP HN 3.50 (# 664:15 Unique 3.25, 3.29 A) &rst ixpk= 664, nxpk= 15, iat= 941, 963, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 56 VAL HA 60 ASP HN 7.00 (# 665:15 Unique 5.02, 5.23 A) &rst ixpk= 665, nxpk= 15, iat= 896, 963, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 61 GLN HN 60 ASP HN 2.80 (# 666:15 Unique 2.51, 2.62 A) &rst ixpk= 666, nxpk= 15, iat= 975, 963, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 59 ARG HN 60 ASP HN 2.80 (# 667:15 Unique 2.36, 2.38 A) &rst ixpk= 667, nxpk= 15, iat= 939, 963, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 56 VAL MGX 60 ASP HN 4.50 (# 669:15 Unique 4.58, 5.61 A) &rst ixpk= 669, nxpk= 15, iat= -1, 963, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 900, 901, 902, 904, 905, 906, &end # # 56 VAL MGY 60 ASP HN 5.50 (# 670:15 Unique 4.58, 5.61 A) &rst ixpk= 670, nxpk= 15, iat= -1, 963, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 900, 901, 902, 904, 905, 906, &end # # 0 AMB 15-2:671 61 GLN HN 7.00 (# 671:15 Single Ambig) &rst ixpk= 671, nxpk= 15, iat= -1, 975, r1= 0.00, r2= 1.80, r3= 8.82, r4= 9.57, igr1= 967, 968, 949, 950, &end # # 56 VAL MGY 63 VAL HN 4.50 (# 672:15 Unique 3.73, 5.67 A) &rst ixpk= 672, nxpk= 15, iat= -1,1006, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 900, 901, 902, 904, 905, 906, &end # # 0 AMB 15-2:673 63 VAL HN 5.50 (# 673:15 Single Ambig) &rst ixpk= 673, nxpk= 15, iat= -1,1006, r1= 0.00, r2= 1.80, r3= 7.93, r4= 8.68, igr1= 311, 312, 313, 874, 875, 876, 878, 879, 880, &end # # 0 AMB 15-2:674 63 VAL HN 7.00 (# 674:15 Single Ambig) &rst ixpk= 674, nxpk= 15, iat= -1,1006, r1= 0.00, r2= 1.80, r3=11.33, r4=12.08, igr1= 900, 901, 902, 904, 905, 906,1297,1298,1299,1301, 1302,1303,1362,1363,1364,1366,1367,1368, &end # # 63 VAL MGY 63 VAL HN 3.50 (# 675:15 Unique 1.93, 3.22 A) &rst ixpk= 675, nxpk= 15, iat= -1,1006, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1012,1013,1014,1016,1017,1018, &end # # 0 AMB 15-2:676 63 VAL HN 5.50 (# 676:15 Single Ambig) &rst ixpk= 676, nxpk= 15, iat= -1,1006, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1= 996, 997, 898, &end # # 0 AMB 15-2:677 63 VAL HN 4.50 (# 677:15 Single Ambig) &rst ixpk= 677, nxpk= 15, iat= -1,1006, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 999,1000, 979, 980, 979, 980, 996, 997, &end # # 0 AMB 15-2:678 63 VAL HN 5.50 (# 678:15 Single Ambig) &rst ixpk= 678, nxpk= 15, iat= -1,1006, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1=1010,1257,1258, &end # # 63 VAL HA 63 VAL HN 4.50 (# 679:15 Unique 2.91, 2.93 A) &rst ixpk= 679, nxpk= 15, iat=1008,1006, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 62 PRO HA 63 VAL HN 4.50 (# 680:15 Unique 2.21, 2.22 A) &rst ixpk= 680, nxpk= 15, iat=1002,1006, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 56 VAL HA 63 VAL HN 3.50 (# 681:15 Unique 2.89, 2.91 A) &rst ixpk= 681, nxpk= 15, iat= 896,1006, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 64 GLY HN 63 VAL HN 2.80 (# 682:15 Unique 2.17, 2.34 A) &rst ixpk= 682, nxpk= 15, iat=1022,1006, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 63 VAL MGX 63 VAL HN 2.80 (# 683:15 Unique 1.93, 3.22 A) &rst ixpk= 683, nxpk= 15, iat= -1,1006, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1012,1013,1014,1016,1017,1018, &end # # 63 VAL MGX 64 GLY HN 3.50 (# 684:15 Unique 2.14, 4.49 A) &rst ixpk= 684, nxpk= 15, iat= -1,1022, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1012,1013,1014,1016,1017,1018, &end # # 19 ILE MD1 64 GLY HN 3.50 (# 685:15 Unique 2.12, 3.53 A) &rst ixpk= 685, nxpk= 15, iat= -1,1022, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 311, 312, 313, &end # # 0 AMB 15-2:686 64 GLY HN 5.50 (# 686:15 Single Ambig) &rst ixpk= 686, nxpk= 15, iat= -1,1022, r1= 0.00, r2= 1.80, r3= 9.06, r4= 9.81, igr1=1362,1363,1364,1366,1367,1368,1244,1245, 900, 901, 902, 904, 905, 906,1297,1298,1299,1301,1302,1303, &end # # 0 AMB 15-2:687 64 GLY HN 3.50 (# 687:15 Single Ambig) &rst ixpk= 687, nxpk= 15, iat= -1,1022, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1012,1013,1014,1016,1017,1018, 888, 889, 890, &end # # 62 PRO HB- 64 GLY HN 7.00 (# 688:15 Unique 3.58, 4.22 A) &rst ixpk= 688, nxpk= 15, iat= -1,1022, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr1= 999,1000, &end # # 0 AMB 15-2:689 64 GLY HN 5.50 (# 689:15 Single Ambig) &rst ixpk= 689, nxpk= 15, iat= -1,1022, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 999,1000, 996, 997, &end # # 0 AMB 15-2:690 64 GLY HN 7.00 (# 690:15 Single Ambig) &rst ixpk= 690, nxpk= 15, iat= -1,1022, r1= 0.00, r2= 1.80, r3= 8.41, r4= 9.16, igr1=1010,1257,1258, &end # # 64 GLY HA- 64 GLY HN 4.50 (# 691:15 Unique 2.68, 2.80 A) &rst ixpk= 691, nxpk= 15, iat= -1,1022, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1024,1025, &end # # 64 GLY HA+ 64 GLY HN 3.50 (# 692:15 Unique 2.68, 2.80 A) &rst ixpk= 692, nxpk= 15, iat= -1,1022, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1024,1025, &end # # 63 VAL HA 64 GLY HN 4.50 (# 693:15 Unique 2.98, 3.23 A) &rst ixpk= 693, nxpk= 15, iat=1008,1022, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 55 ALA HN 64 GLY HN 4.50 (# 694:15 Unique 2.99, 3.27 A) &rst ixpk= 694, nxpk= 15, iat= 884,1022, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 63 VAL HN 64 GLY HN 2.80 (# 695:15 Unique 2.17, 2.34 A) &rst ixpk= 695, nxpk= 15, iat=1006,1022, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 62 PRO HA 64 GLY HN 5.50 (# 696:15 Unique 3.20, 3.32 A) &rst ixpk= 696, nxpk= 15, iat=1002,1022, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 56 VAL HA 64 GLY HN 5.50 (# 697:15 Unique 4.62, 4.83 A) &rst ixpk= 697, nxpk= 15, iat= 896,1022, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 0 AMB 15-2:698 64 GLY HN 7.00 (# 698:15 Single Ambig) &rst ixpk= 698, nxpk= 15, iat= -1,1022, r1= 0.00, r2= 1.80, r3= 8.41, r4= 9.16, igr1= 872, 242, 243, &end # # 0 AMB 15-2:699 64 GLY HN 4.50 (# 699:15 Single Ambig) &rst ixpk= 699, nxpk= 15, iat= -1,1022, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1428,1429,1430,1432,1433,1434, 900, 901, 902, 904, 905, 906, &end # # 91 LEU MDY 65 PHE HN 3.50 (# 700:15 Unique 2.92, 4.66 A) &rst ixpk= 700, nxpk= 15, iat= -1,1029, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1428,1429,1430,1432,1433,1434, &end # # 0 AMB 15-2:703 65 PHE HN 5.50 (# 703:15 Single Ambig) &rst ixpk= 703, nxpk= 15, iat= -1,1029, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1=1218,1219,1426, &end # # 65 PHE HB- 65 PHE HN 5.50 (# 704:15 Unique 3.09, 3.50 A) &rst ixpk= 704, nxpk= 15, iat= -1,1029, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1033,1034, &end # # 65 PHE HB+ 65 PHE HN 7.00 (# 705:15 Unique 3.09, 3.50 A) &rst ixpk= 705, nxpk= 15, iat= -1,1029, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr1=1033,1034, &end # # 64 GLY HA- 65 PHE HN 3.50 (# 706:15 Unique 2.28, 2.58 A) &rst ixpk= 706, nxpk= 15, iat= -1,1029, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1024,1025, &end # # 64 GLY HA+ 65 PHE HN 2.80 (# 707:15 Unique 2.28, 2.58 A) &rst ixpk= 707, nxpk= 15, iat= -1,1029, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1024,1025, &end # # 65 PHE HA 65 PHE HN 4.50 (# 708:15 Unique 2.94, 2.94 A) &rst ixpk= 708, nxpk= 15, iat=1031,1029, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 65 PHE HD 65 PHE HN 4.50 (# 709:15 Unique 2.84, 3.60 A) &rst ixpk= 709, nxpk= 15, iat= -1,1029, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1037,1045, &end # # 77 PHE HN 65 PHE HN 3.50 (# 710:15 Unique 3.55, 3.57 A) &rst ixpk= 710, nxpk= 15, iat=1214,1029, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 66 MET HN 65 PHE HN 7.00 (# 711:15 Unique 4.37, 4.41 A) &rst ixpk= 711, nxpk= 15, iat=1049,1029, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 54 VAL HA 65 PHE HN 7.00 (# 712:15 Unique 4.72, 4.84 A) &rst ixpk= 712, nxpk= 15, iat= 870,1029, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 52 LEU MDY 66 MET HN 5.50 (# 717:15 Unique 2.88, 4.55 A) &rst ixpk= 717, nxpk= 15, iat= -1,1049, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 834, 835, 836, 838, 839, 840, &end # # 91 LEU MDY 66 MET HN 4.50 (# 718:15 Unique 3.18, 4.60 A) &rst ixpk= 718, nxpk= 15, iat= -1,1049, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1428,1429,1430,1432,1433,1434, &end # # 0 AMB 15-2:719 66 MET HN 4.50 (# 719:15 Single Ambig) &rst ixpk= 719, nxpk= 15, iat= -1,1049, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 834, 835, 836, 838, 839, 840,1428,1429,1430,1432, 1433,1434, &end # # 66 MET HB- 66 MET HN 3.50 (# 721:15 Unique 2.58, 2.89 A) &rst ixpk= 721, nxpk= 15, iat= -1,1049, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1053,1054, &end # # 66 MET HG- 66 MET HN 7.00 (# 722:15 Unique 4.52, 4.75 A) &rst ixpk= 722, nxpk= 15, iat= -1,1049, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr1=1056,1057, &end # # 66 MET HG+ 66 MET HN 7.00 (# 723:15 Unique 4.52, 4.75 A) &rst ixpk= 723, nxpk= 15, iat= -1,1049, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr1=1056,1057, &end # # 0 AMB 15-2:724 66 MET HN 3.50 (# 724:15 Single Ambig) &rst ixpk= 724, nxpk= 15, iat= -1,1049, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1033,1034, 848, 849, &end # # 65 PHE HB+ 66 MET HN 3.50 (# 725:15 Unique 2.71, 3.46 A) &rst ixpk= 725, nxpk= 15, iat= -1,1049, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1033,1034, &end # # 66 MET HA 66 MET HN 4.50 (# 727:15 Unique 2.94, 2.95 A) &rst ixpk= 727, nxpk= 15, iat=1051,1049, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 65 PHE HA 66 MET HN 2.80 (# 728:15 Unique 2.21, 2.25 A) &rst ixpk= 728, nxpk= 15, iat=1031,1049, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 65 PHE HD 66 MET HN 4.50 (# 729:15 Unique 3.47, 4.73 A) &rst ixpk= 729, nxpk= 15, iat= -1,1049, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1037,1045, &end # # 53 TRP HN 66 MET HN 4.50 (# 730:15 Unique 2.58, 2.76 A) &rst ixpk= 730, nxpk= 15, iat= 844,1049, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 52 LEU MDX 67 LEU HN 7.00 (# 731:15 Unique 3.57, 5.54 A) &rst ixpk= 731, nxpk= 15, iat= -1,1066, r1= 0.00, r2= 1.80, r3= 9.44, r4=10.19, igr1= 834, 835, 836, 838, 839, 840, &end # # 0 AMB 15-2:732 67 LEU HN 5.50 (# 732:15 Single Ambig) &rst ixpk= 732, nxpk= 15, iat= -1,1066, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1075,1076,1077,1079,1080,1081,1075,1076,1077,1079, 1080,1081, &end # # 67 LEU HB- 67 LEU HN 4.50 (# 733:15 Unique 2.33, 2.68 A) &rst ixpk= 733, nxpk= 15, iat= -1,1066, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1070,1071, &end # # 76 LEU HB- 67 LEU HN 7.00 (# 734:15 Unique 3.64, 4.51 A) &rst ixpk= 734, nxpk= 15, iat= -1,1066, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr1=1199,1200, &end # # 75 ALA MB 67 LEU HN 4.50 (# 735:15 Unique 4.41, 5.28 A) &rst ixpk= 735, nxpk= 15, iat= -1,1066, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1189,1190,1191, &end # # 67 LEU HB+ 67 LEU HN 3.50 (# 736:15 Unique 2.33, 2.68 A) &rst ixpk= 736, nxpk= 15, iat= -1,1066, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1070,1071, &end # # 66 MET HB+ 67 LEU HN 4.50 (# 737:15 Unique 4.30, 4.40 A) &rst ixpk= 737, nxpk= 15, iat= -1,1066, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1053,1054, &end # # 66 MET HG- 67 LEU HN 5.50 (# 738:15 Unique 3.01, 3.99 A) &rst ixpk= 738, nxpk= 15, iat= -1,1066, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1056,1057, &end # # 66 MET HG+ 67 LEU HN 5.50 (# 739:15 Unique 3.01, 3.99 A) &rst ixpk= 739, nxpk= 15, iat= -1,1066, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1056,1057, &end # # 67 LEU HA 67 LEU HN 4.50 (# 740:15 Unique 2.92, 2.93 A) &rst ixpk= 740, nxpk= 15, iat=1068,1066, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 66 MET HA 67 LEU HN 2.80 (# 741:15 Unique 2.14, 2.15 A) &rst ixpk= 741, nxpk= 15, iat=1051,1066, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 75 ALA HN 67 LEU HN 4.50 (# 742:15 Unique 3.42, 3.46 A) &rst ixpk= 742, nxpk= 15, iat=1185,1066, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 68 LEU HN 67 LEU HN 7.00 (# 743:15 Unique 3.97, 4.15 A) &rst ixpk= 743, nxpk= 15, iat=1085,1066, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 0 AMB 15-2:744 68 LEU HN 4.50 (# 744:15 Single Ambig) &rst ixpk= 744, nxpk= 15, iat= -1,1085, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1094,1095,1096,1098,1099,1100, 834, 835, 836, 838, 839, 840, &end # # 68 LEU MDY 68 LEU HN 5.50 (# 745:15 Unique 4.55, 5.53 A) &rst ixpk= 745, nxpk= 15, iat= -1,1085, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1094,1095,1096,1098,1099,1100, &end # # 0 AMB 15-2:746 68 LEU HN 3.50 (# 746:15 Single Ambig) &rst ixpk= 746, nxpk= 15, iat= -1,1085, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1075,1076,1077,1079,1080,1081,1075,1076,1077,1079, 1080,1081, &end # # 67 LEU HB- 68 LEU HN 5.50 (# 747:15 Unique 4.13, 4.43 A) &rst ixpk= 747, nxpk= 15, iat= -1,1085, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1070,1071, &end # # 68 LEU HB- 68 LEU HN 3.50 (# 748:15 Unique 2.56, 3.02 A) &rst ixpk= 748, nxpk= 15, iat= -1,1085, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1089,1090, &end # # 68 LEU HB+ 68 LEU HN 3.50 (# 749:15 Unique 2.56, 3.02 A) &rst ixpk= 749, nxpk= 15, iat= -1,1085, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1089,1090, &end # # 68 LEU HA 68 LEU HN 3.50 (# 750:15 Unique 2.91, 2.93 A) &rst ixpk= 750, nxpk= 15, iat=1087,1085, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 53 TRP HD1 68 LEU HN 4.50 (# 751:15 Unique 3.10, 3.30 A) &rst ixpk= 751, nxpk= 15, iat= 852,1085, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 67 LEU HN 68 LEU HN 7.00 (# 752:15 Unique 3.97, 4.15 A) &rst ixpk= 752, nxpk= 15, iat=1066,1085, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 67 LEU HA 68 LEU HN 2.80 (# 753:15 Unique 2.17, 2.19 A) &rst ixpk= 753, nxpk= 15, iat=1068,1085, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 68 LEU MDX 69 SER HN 4.50 (# 754:15 Unique 3.12, 4.75 A) &rst ixpk= 754, nxpk= 15, iat= -1,1104, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1094,1095,1096,1098,1099,1100, &end # # 68 LEU MDY 69 SER HN 7.00 (# 755:15 Unique 3.12, 4.75 A) &rst ixpk= 755, nxpk= 15, iat= -1,1104, r1= 0.00, r2= 1.80, r3= 9.44, r4=10.19, igr1=1094,1095,1096,1098,1099,1100, &end # # 68 LEU HG 69 SER HN 4.50 (# 756:15 Unique 2.69, 2.94 A) &rst ixpk= 756, nxpk= 15, iat=1092,1104, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 15-2:757 69 SER HN 4.50 (# 757:15 Single Ambig) &rst ixpk= 757, nxpk= 15, iat= -1,1104, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1089,1090,1586,1587, &end # # 72 HIS HB+ 69 SER HN 5.50 (# 758:15 Unique 2.70, 4.50 A) &rst ixpk= 758, nxpk= 15, iat= -1,1104, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1143,1144, &end # # 69 SER HB- 69 SER HN 4.50 (# 759:15 Unique 2.55, 2.87 A) &rst ixpk= 759, nxpk= 15, iat= -1,1104, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1108,1109, &end # # 69 SER HB+ 69 SER HN 3.50 (# 760:15 Unique 2.55, 2.87 A) &rst ixpk= 760, nxpk= 15, iat= -1,1104, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1108,1109, &end # # 0 AMB 15-2:761 69 SER HN 7.00 (# 761:15 Single Ambig) &rst ixpk= 761, nxpk= 15, iat= -1,1104, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr1=1124,1175, &end # # 69 SER HA 69 SER HN 4.50 (# 762:15 Unique 2.95, 2.95 A) &rst ixpk= 762, nxpk= 15, iat=1106,1104, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 73 MET HA 69 SER HN 4.50 (# 763:15 Unique 3.66, 4.08 A) &rst ixpk= 763, nxpk= 15, iat=1158,1104, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 68 LEU HA 69 SER HN 2.80 (# 764:15 Unique 2.14, 2.15 A) &rst ixpk= 764, nxpk= 15, iat=1087,1104, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 72 HIS HN 69 SER HN 4.50 (# 765:15 Unique 2.96, 3.13 A) &rst ixpk= 765, nxpk= 15, iat=1139,1104, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 74 ASP HN 69 SER HN 4.50 (# 766:15 Unique 3.95, 4.24 A) &rst ixpk= 766, nxpk= 15, iat=1173,1104, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 15-2:767 69 SER HN 7.00 (# 767:15 Single Ambig) &rst ixpk= 767, nxpk= 15, iat= -1,1104, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr1=1115,1156, &end # # 70 GLY HA- 70 GLY HN 4.50 (# 768:15 Unique 2.30, 2.60 A) &rst ixpk= 768, nxpk= 15, iat= -1,1115, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1117,1118, &end # # 70 GLY HA+ 70 GLY HN 3.50 (# 769:15 Unique 2.30, 2.60 A) &rst ixpk= 769, nxpk= 15, iat= -1,1115, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1117,1118, &end # # 69 SER HA 70 GLY HN 3.50 (# 770:15 Unique 2.15, 2.19 A) &rst ixpk= 770, nxpk= 15, iat=1106,1115, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 99 ALA MB 71 GLN HN 7.00 (# 771:15 Unique 2.08, 4.74 A) &rst ixpk= 771, nxpk= 15, iat= -1,1122, r1= 0.00, r2= 1.80, r3= 8.41, r4= 9.16, igr1=1547,1548,1549, &end # # 71 GLN HB- 71 GLN HN 3.50 (# 772:15 Unique 2.80, 3.49 A) &rst ixpk= 772, nxpk= 15, iat= -1,1122, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1126,1127, &end # # 71 GLN HG- 71 GLN HN 4.50 (# 773:15 Unique 2.48, 3.57 A) &rst ixpk= 773, nxpk= 15, iat= -1,1122, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1129,1130, &end # # 71 GLN HG+ 71 GLN HN 4.50 (# 774:15 Unique 2.48, 3.57 A) &rst ixpk= 774, nxpk= 15, iat= -1,1122, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1129,1130, &end # # 71 GLN HB+ 71 GLN HN 4.50 (# 775:15 Unique 2.80, 3.49 A) &rst ixpk= 775, nxpk= 15, iat= -1,1122, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1126,1127, &end # # 72 HIS HB- 71 GLN HN 5.50 (# 776:15 Unique 3.53, 4.22 A) &rst ixpk= 776, nxpk= 15, iat= -1,1122, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1143,1144, &end # # 72 HIS HB+ 71 GLN HN 7.00 (# 777:15 Unique 3.53, 4.22 A) &rst ixpk= 777, nxpk= 15, iat= -1,1122, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr1=1143,1144, &end # # 70 GLY HA- 71 GLN HN 2.80 (# 778:15 Unique 2.25, 2.94 A) &rst ixpk= 778, nxpk= 15, iat= -1,1122, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1117,1118, &end # # 70 GLY HA+ 71 GLN HN 2.80 (# 779:15 Unique 2.25, 2.94 A) &rst ixpk= 779, nxpk= 15, iat= -1,1122, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1117,1118, &end # # 71 GLN HA 71 GLN HN 3.50 (# 780:15 Unique 2.27, 2.78 A) &rst ixpk= 780, nxpk= 15, iat=1124,1122, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 15-2:782 71 GLN HN 7.00 (# 782:15 Single Ambig) &rst ixpk= 782, nxpk= 15, iat= -1,1122, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr1=1141,1087, &end # # 72 HIS HN 71 GLN HN 3.50 (# 783:15 Unique 2.04, 2.49 A) &rst ixpk= 783, nxpk= 15, iat=1139,1122, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 70 GLY HN 71 GLN HN 5.50 (# 784:15 Unique 2.88, 3.84 A) &rst ixpk= 784, nxpk= 15, iat=1115,1122, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 68 LEU MDX 72 HIS HN 5.50 (# 785:15 Unique 1.94, 4.01 A) &rst ixpk= 785, nxpk= 15, iat= -1,1139, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1094,1095,1096,1098,1099,1100, &end # # 99 ALA MB 72 HIS HN 7.00 (# 786:15 Unique 4.29, 4.80 A) &rst ixpk= 786, nxpk= 15, iat= -1,1139, r1= 0.00, r2= 1.80, r3= 8.41, r4= 9.16, igr1=1547,1548,1549, &end # # 71 GLN HB- 72 HIS HN 4.50 (# 787:15 Unique 4.01, 4.34 A) &rst ixpk= 787, nxpk= 15, iat= -1,1139, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1126,1127, &end # # 0 AMB 15-2:788 72 HIS HN 7.00 (# 788:15 Single Ambig) &rst ixpk= 788, nxpk= 15, iat= -1,1139, r1= 0.00, r2= 1.80, r3= 8.82, r4= 9.57, igr1=1160,1161,1129,1130, &end # # 71 GLN HB+ 72 HIS HN 5.50 (# 789:15 Unique 4.01, 4.34 A) &rst ixpk= 789, nxpk= 15, iat= -1,1139, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1126,1127, &end # # 72 HIS HB- 72 HIS HN 3.50 (# 790:15 Unique 2.76, 3.22 A) &rst ixpk= 790, nxpk= 15, iat= -1,1139, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1143,1144, &end # # 72 HIS HB+ 72 HIS HN 2.80 (# 791:15 Unique 2.76, 3.22 A) &rst ixpk= 791, nxpk= 15, iat= -1,1139, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1143,1144, &end # # 70 GLY HA- 72 HIS HN 5.50 (# 792:15 Unique 3.89, 4.71 A) &rst ixpk= 792, nxpk= 15, iat= -1,1139, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1117,1118, &end # # 0 AMB 15-2:793 72 HIS HN 4.50 (# 793:15 Single Ambig) &rst ixpk= 793, nxpk= 15, iat= -1,1139, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1117,1118,1108,1109, &end # # 71 GLN HA 72 HIS HN 3.50 (# 794:15 Unique 2.64, 2.77 A) &rst ixpk= 794, nxpk= 15, iat=1124,1139, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 69 SER HA 72 HIS HN 7.00 (# 795:15 Unique 4.40, 4.94 A) &rst ixpk= 795, nxpk= 15, iat=1106,1139, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 0 AMB 15-2:796 72 HIS HN 3.50 (# 796:15 Single Ambig) &rst ixpk= 796, nxpk= 15, iat= -1,1139, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1141,1087, &end # # 71 GLN HN 72 HIS HN 2.80 (# 798:15 Unique 2.04, 2.49 A) &rst ixpk= 798, nxpk= 15, iat=1122,1139, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 73 MET HN 72 HIS HN 5.50 (# 799:15 Unique 3.69, 4.09 A) &rst ixpk= 799, nxpk= 15, iat=1156,1139, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 69 SER HN 72 HIS HN 4.50 (# 800:15 Unique 2.96, 3.13 A) &rst ixpk= 800, nxpk= 15, iat=1104,1139, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 68 LEU MDX 73 MET HN 5.50 (# 801:15 Unique 3.09, 5.40 A) &rst ixpk= 801, nxpk= 15, iat= -1,1156, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1094,1095,1096,1098,1099,1100, &end # # 102 LEU MDX 73 MET HN 3.50 (# 802:15 Unique 2.39, 4.82 A) &rst ixpk= 802, nxpk= 15, iat= -1,1156, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1591,1592,1593,1595,1596,1597, &end # # 0 AMB 15-2:803 73 MET HN 5.50 (# 803:15 Single Ambig) &rst ixpk= 803, nxpk= 15, iat= -1,1156, r1= 0.00, r2= 1.80, r3= 7.19, r4= 7.94, igr1=1589,1092,1490,1491,1492, &end # # 73 MET HB- 73 MET HN 3.50 (# 804:15 Unique 2.30, 2.63 A) &rst ixpk= 804, nxpk= 15, iat= -1,1156, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1160,1161, &end # # 0 AMB 15-2:805 73 MET HN 5.50 (# 805:15 Single Ambig) &rst ixpk= 805, nxpk= 15, iat= -1,1156, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1586,1587,1089,1090, &end # # 73 MET HB+ 73 MET HN 2.80 (# 806:15 Unique 2.30, 2.63 A) &rst ixpk= 806, nxpk= 15, iat= -1,1156, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1160,1161, &end # # 73 MET HG- 73 MET HN 5.50 (# 807:15 Unique 4.27, 4.53 A) &rst ixpk= 807, nxpk= 15, iat= -1,1156, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1163,1164, &end # # 72 HIS HB- 73 MET HN 4.50 (# 808:15 Unique 3.19, 4.18 A) &rst ixpk= 808, nxpk= 15, iat= -1,1156, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1143,1144, &end # # 72 HIS HB+ 73 MET HN 5.50 (# 809:15 Unique 3.19, 4.18 A) &rst ixpk= 809, nxpk= 15, iat= -1,1156, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1143,1144, &end # # 104 THR HA 73 MET HN 4.50 (# 810:15 Unique 3.22, 3.36 A) &rst ixpk= 810, nxpk= 15, iat=1617,1156, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 104 THR HB 73 MET HN 4.50 (# 811:15 Unique 3.88, 4.36 A) &rst ixpk= 811, nxpk= 15, iat=1619,1156, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 73 MET HA 73 MET HN 3.50 (# 813:15 Unique 2.90, 2.91 A) &rst ixpk= 813, nxpk= 15, iat=1158,1156, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 72 HIS HA 73 MET HN 2.80 (# 814:15 Unique 2.14, 2.16 A) &rst ixpk= 814, nxpk= 15, iat=1141,1156, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 103 THR HN 73 MET HN 4.50 (# 816:15 Unique 2.82, 2.98 A) &rst ixpk= 816, nxpk= 15, iat=1601,1156, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 68 LEU MDX 74 ASP HN 5.50 (# 817:15 Unique 3.81, 6.30 A) &rst ixpk= 817, nxpk= 15, iat= -1,1173, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1094,1095,1096,1098,1099,1100, &end # # 0 AMB 15-2:818 74 ASP HN 5.50 (# 818:15 Single Ambig) &rst ixpk= 818, nxpk= 15, iat= -1,1173, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1075,1076,1077,1079,1080,1081,1075,1076,1077,1079, 1080,1081, &end # # 73 MET HB- 74 ASP HN 4.50 (# 819:15 Unique 3.94, 4.36 A) &rst ixpk= 819, nxpk= 15, iat= -1,1173, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1160,1161, &end # # 67 LEU HG 74 ASP HN 5.50 (# 820:15 Unique 2.68, 3.94 A) &rst ixpk= 820, nxpk= 15, iat=1073,1173, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 73 MET HB+ 74 ASP HN 5.50 (# 821:15 Unique 3.94, 4.36 A) &rst ixpk= 821, nxpk= 15, iat= -1,1173, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1160,1161, &end # # 73 MET HG- 74 ASP HN 4.50 (# 822:15 Unique 2.97, 3.80 A) &rst ixpk= 822, nxpk= 15, iat= -1,1173, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1163,1164, &end # # 74 ASP HB- 74 ASP HN 3.50 (# 823:15 Unique 2.09, 2.73 A) &rst ixpk= 823, nxpk= 15, iat= -1,1173, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1177,1178, &end # # 74 ASP HB+ 74 ASP HN 4.50 (# 824:15 Unique 2.09, 2.73 A) &rst ixpk= 824, nxpk= 15, iat= -1,1173, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1177,1178, &end # # 74 ASP HA 74 ASP HN 3.50 (# 825:15 Unique 2.79, 2.86 A) &rst ixpk= 825, nxpk= 15, iat=1175,1173, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 73 MET HA 74 ASP HN 2.80 (# 826:15 Unique 2.14, 2.16 A) &rst ixpk= 826, nxpk= 15, iat=1158,1173, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 68 LEU HA 74 ASP HN 3.50 (# 827:15 Unique 2.81, 3.02 A) &rst ixpk= 827, nxpk= 15, iat=1087,1173, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 72 HIS HD2 74 ASP HN 5.50 (# 828:15 Unique 2.83, 3.30 A) &rst ixpk= 828, nxpk= 15, iat=1152,1173, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 75 ALA HN 74 ASP HN 3.50 (# 829:15 Unique 2.15, 2.51 A) &rst ixpk= 829, nxpk= 15, iat=1185,1173, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 73 MET HN 74 ASP HN 7.00 (# 830:15 Unique 4.12, 4.30 A) &rst ixpk= 830, nxpk= 15, iat=1156,1173, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 0 AMB 15-2:831 74 ASP HN 4.50 (# 831:15 Single Ambig) &rst ixpk= 831, nxpk= 15, iat= -1,1173, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1104,1085, &end # # 73 MET HG+ 74 ASP HN 4.50 (# 832:15 Unique 2.97, 3.80 A) &rst ixpk= 832, nxpk= 15, iat= -1,1173, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1163,1164, &end # # 0 AMB 15-2:833 75 ALA HN 5.50 (# 833:15 Single Ambig) &rst ixpk= 833, nxpk= 15, iat= -1,1185, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1075,1076,1077,1079,1080,1081,1075,1076,1077,1079, 1080,1081, &end # # 67 LEU HB- 75 ALA HN 4.50 (# 834:15 Unique 1.92, 2.94 A) &rst ixpk= 834, nxpk= 15, iat= -1,1185, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1070,1071, &end # # 75 ALA MB 75 ALA HN 3.50 (# 835:15 Unique 2.95, 3.56 A) &rst ixpk= 835, nxpk= 15, iat= -1,1185, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1189,1190,1191, &end # # 67 LEU HG 75 ALA HN 5.50 (# 836:15 Unique 3.21, 4.00 A) &rst ixpk= 836, nxpk= 15, iat=1073,1185, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 73 MET HG+ 75 ALA HN 3.50 (# 837:15 Unique 2.67, 3.54 A) &rst ixpk= 837, nxpk= 15, iat= -1,1185, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1163,1164, &end # # 73 MET HG- 75 ALA HN 4.50 (# 838:15 Unique 2.67, 3.54 A) &rst ixpk= 838, nxpk= 15, iat= -1,1185, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1163,1164, &end # # 74 ASP HB- 75 ALA HN 3.50 (# 839:15 Unique 2.31, 3.11 A) &rst ixpk= 839, nxpk= 15, iat= -1,1185, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1177,1178, &end # # 74 ASP HB+ 75 ALA HN 4.50 (# 840:15 Unique 2.31, 3.11 A) &rst ixpk= 840, nxpk= 15, iat= -1,1185, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1177,1178, &end # # 74 ASP HA 75 ALA HN 4.50 (# 841:15 Unique 3.50, 3.53 A) &rst ixpk= 841, nxpk= 15, iat=1175,1185, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 75 ALA HA 75 ALA HN 4.50 (# 842:15 Unique 2.79, 2.83 A) &rst ixpk= 842, nxpk= 15, iat=1187,1185, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 73 MET HA 75 ALA HN 4.50 (# 843:15 Unique 3.71, 3.80 A) &rst ixpk= 843, nxpk= 15, iat=1158,1185, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 68 LEU HA 75 ALA HN 5.50 (# 844:15 Unique 4.74, 4.87 A) &rst ixpk= 844, nxpk= 15, iat=1087,1185, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 66 MET HA 75 ALA HN 5.50 (# 845:15 Unique 5.25, 5.33 A) &rst ixpk= 845, nxpk= 15, iat=1051,1185, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 74 ASP HN 75 ALA HN 3.50 (# 846:15 Unique 2.15, 2.51 A) &rst ixpk= 846, nxpk= 15, iat=1173,1185, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 67 LEU HN 75 ALA HN 3.50 (# 847:15 Unique 3.42, 3.46 A) &rst ixpk= 847, nxpk= 15, iat=1066,1185, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 91 LEU MDY 77 PHE HN 7.00 (# 848:15 Unique 4.79, 6.48 A) &rst ixpk= 848, nxpk= 15, iat= -1,1214, r1= 0.00, r2= 1.80, r3= 9.44, r4=10.19, igr1=1428,1429,1430,1432,1433,1434, &end # # 76 LEU MDX 77 PHE HN 4.50 (# 849:15 Unique 2.78, 5.38 A) &rst ixpk= 849, nxpk= 15, iat= -1,1214, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1204,1205,1206,1208,1209,1210, &end # # 76 LEU MDY 77 PHE HN 3.50 (# 850:15 Unique 2.78, 5.38 A) &rst ixpk= 850, nxpk= 15, iat= -1,1214, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1204,1205,1206,1208,1209,1210, &end # # 76 LEU HG 77 PHE HN 4.50 (# 851:15 Unique 3.93, 4.00 A) &rst ixpk= 851, nxpk= 15, iat=1202,1214, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 77 PHE HB- 77 PHE HN 4.50 (# 852:15 Unique 2.45, 3.09 A) &rst ixpk= 852, nxpk= 15, iat= -1,1214, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1218,1219, &end # # 76 LEU HB- 77 PHE HN 5.50 (# 853:15 Unique 4.35, 4.49 A) &rst ixpk= 853, nxpk= 15, iat= -1,1214, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1199,1200, &end # # 75 ALA MB 77 PHE HN 5.50 (# 854:15 Unique 4.23, 5.20 A) &rst ixpk= 854, nxpk= 15, iat= -1,1214, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1=1189,1190,1191, &end # # 77 PHE HB+ 77 PHE HN 4.50 (# 855:15 Unique 2.45, 3.09 A) &rst ixpk= 855, nxpk= 15, iat= -1,1214, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1218,1219, &end # # 77 PHE HA 77 PHE HN 4.50 (# 856:15 Unique 2.94, 2.95 A) &rst ixpk= 856, nxpk= 15, iat=1216,1214, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 76 LEU HA 77 PHE HN 3.50 (# 857:15 Unique 2.21, 2.24 A) &rst ixpk= 857, nxpk= 15, iat=1197,1214, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 66 MET HA 77 PHE HN 4.50 (# 858:15 Unique 4.24, 4.42 A) &rst ixpk= 858, nxpk= 15, iat=1051,1214, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 15-2:859 77 PHE HN 4.50 (# 859:15 Single Ambig) &rst ixpk= 859, nxpk= 15, iat= -1,1214, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1039,1043,1037,1045, &end # # 65 PHE HN 77 PHE HN 4.50 (# 860:15 Unique 3.55, 3.57 A) &rst ixpk= 860, nxpk= 15, iat=1029,1214, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 76 LEU HB+ 77 PHE HN 5.50 (# 861:15 Unique 4.35, 4.49 A) &rst ixpk= 861, nxpk= 15, iat= -1,1214, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1199,1200, &end # # 0 AMB 15-2:862 81 ASP HN 5.50 (# 862:15 Single Ambig) &rst ixpk= 862, nxpk= 15, iat= -1,1279, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1297,1298,1299,1301,1302,1303,1012,1013,1014,1016, 1017,1018, &end # # 0 AMB 15-2:863 81 ASP HN 4.50 (# 863:15 Single Ambig) &rst ixpk= 863, nxpk= 15, iat= -1,1279, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1269,1270,1269,1270, &end # # 80 PRO HB- 81 ASP HN 4.50 (# 864:15 Unique 3.11, 3.80 A) &rst ixpk= 864, nxpk= 15, iat= -1,1279, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1272,1273, &end # # 80 PRO HB+ 81 ASP HN 7.00 (# 865:15 Unique 3.11, 3.80 A) &rst ixpk= 865, nxpk= 15, iat= -1,1279, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr1=1272,1273, &end # # 0 AMB 15-2:866 81 ASP HN 2.80 (# 866:15 Single Ambig) &rst ixpk= 866, nxpk= 15, iat= -1,1279, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1283,1284,1283,1284, &end # # 79 ASP HB+ 81 ASP HN 5.50 (# 867:15 Unique 2.37, 3.56 A) &rst ixpk= 867, nxpk= 15, iat= -1,1279, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1257,1258, &end # # 80 PRO HD+ 81 ASP HN 5.50 (# 868:15 Unique 2.65, 3.26 A) &rst ixpk= 868, nxpk= 15, iat= -1,1279, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1266,1267, &end # # 80 PRO HA 81 ASP HN 5.50 (# 869:15 Unique 3.45, 3.50 A) &rst ixpk= 869, nxpk= 15, iat=1275,1279, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 81 ASP HA 81 ASP HN 3.50 (# 870:15 Unique 2.75, 2.76 A) &rst ixpk= 870, nxpk= 15, iat=1281,1279, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 82 VAL HN 81 ASP HN 3.50 (# 872:15 Unique 2.66, 2.79 A) &rst ixpk= 872, nxpk= 15, iat=1291,1279, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 79 ASP HB- 81 ASP HN 5.50 (# 873:15 Unique 2.37, 3.56 A) &rst ixpk= 873, nxpk= 15, iat= -1,1279, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1257,1258, &end # # 80 PRO HD- 81 ASP HN 7.00 (# 874:15 Unique 2.65, 3.26 A) &rst ixpk= 874, nxpk= 15, iat= -1,1279, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr1=1266,1267, &end # # 82 VAL MGX 82 VAL HN 4.50 (# 875:15 Unique 1.94, 3.26 A) &rst ixpk= 875, nxpk= 15, iat= -1,1291, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1297,1298,1299,1301,1302,1303, &end # # 82 VAL MGY 82 VAL HN 3.50 (# 876:15 Unique 1.94, 3.26 A) &rst ixpk= 876, nxpk= 15, iat= -1,1291, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1297,1298,1299,1301,1302,1303, &end # # 0 AMB 15-2:877 82 VAL HN 7.00 (# 877:15 Single Ambig) &rst ixpk= 877, nxpk= 15, iat= -1,1291, r1= 0.00, r2= 1.80, r3= 8.82, r4= 9.57, igr1=1314,1315,1314,1315, &end # # 0 AMB 15-2:878 82 VAL HN 7.00 (# 878:15 Single Ambig) &rst ixpk= 878, nxpk= 15, iat= -1,1291, r1= 0.00, r2= 1.80, r3= 8.82, r4= 9.57, igr1=1311,1312,1311,1312, &end # # 82 VAL HB 82 VAL HN 4.50 (# 879:15 Unique 3.62, 3.66 A) &rst ixpk= 879, nxpk= 15, iat=1295,1291, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 79 ASP HB- 82 VAL HN 5.50 (# 880:15 Unique 2.71, 3.90 A) &rst ixpk= 880, nxpk= 15, iat= -1,1291, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1257,1258, &end # # 0 AMB 15-2:881 82 VAL HN 4.50 (# 881:15 Single Ambig) &rst ixpk= 881, nxpk= 15, iat= -1,1291, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1283,1284,1283,1284, &end # # 79 ASP HB+ 82 VAL HN 5.50 (# 882:15 Unique 2.71, 3.90 A) &rst ixpk= 882, nxpk= 15, iat= -1,1291, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1257,1258, &end # # 83 ARG HA 82 VAL HN 7.00 (# 883:15 Unique 4.27, 4.55 A) &rst ixpk= 883, nxpk= 15, iat=1309,1291, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 80 PRO HA 82 VAL HN 5.50 (# 884:15 Unique 3.51, 3.95 A) &rst ixpk= 884, nxpk= 15, iat=1275,1291, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 81 ASP HA 82 VAL HN 5.50 (# 885:15 Unique 3.42, 3.50 A) &rst ixpk= 885, nxpk= 15, iat=1281,1291, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 82 VAL HA 82 VAL HN 3.50 (# 886:15 Unique 2.83, 2.93 A) &rst ixpk= 886, nxpk= 15, iat=1293,1291, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 83 ARG HN 82 VAL HN 3.50 (# 887:15 Unique 2.27, 2.50 A) &rst ixpk= 887, nxpk= 15, iat=1307,1291, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 81 ASP HN 82 VAL HN 3.50 (# 888:15 Unique 2.66, 2.79 A) &rst ixpk= 888, nxpk= 15, iat=1279,1291, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 82 VAL MGX 83 ARG HN 7.00 (# 889:15 Unique 2.39, 4.74 A) &rst ixpk= 889, nxpk= 15, iat= -1,1307, r1= 0.00, r2= 1.80, r3= 9.44, r4=10.19, igr1=1297,1298,1299,1301,1302,1303, &end # # 82 VAL MGY 83 ARG HN 7.00 (# 890:15 Unique 2.39, 4.74 A) &rst ixpk= 890, nxpk= 15, iat= -1,1307, r1= 0.00, r2= 1.80, r3= 9.44, r4=10.19, igr1=1297,1298,1299,1301,1302,1303, &end # # 0 AMB 15-2:891 83 ARG HN 4.50 (# 891:15 Single Ambig) &rst ixpk= 891, nxpk= 15, iat= -1,1307, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1314,1315,1314,1315, &end # # 83 ARG HB+ 83 ARG HN 3.50 (# 892:15 Unique 2.06, 2.60 A) &rst ixpk= 892, nxpk= 15, iat= -1,1307, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1311,1312, &end # # 0 AMB 15-2:893 83 ARG HN 7.00 (# 893:15 Single Ambig) &rst ixpk= 893, nxpk= 15, iat= -1,1307, r1= 0.00, r2= 1.80, r3= 8.82, r4= 9.57, igr1=1317,1318,1317,1318, &end # # 83 ARG HA 83 ARG HN 4.50 (# 894:15 Unique 2.75, 2.79 A) &rst ixpk= 894, nxpk= 15, iat=1309,1307, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 80 PRO HA 83 ARG HN 7.00 (# 895:15 Unique 2.92, 3.26 A) &rst ixpk= 895, nxpk= 15, iat=1275,1307, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 81 ASP HA 83 ARG HN 7.00 (# 896:15 Unique 3.81, 3.97 A) &rst ixpk= 896, nxpk= 15, iat=1281,1307, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 82 VAL HA 83 ARG HN 4.50 (# 897:15 Unique 2.86, 3.10 A) &rst ixpk= 897, nxpk= 15, iat=1293,1307, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 82 VAL HN 83 ARG HN 3.50 (# 899:15 Unique 2.27, 2.50 A) &rst ixpk= 899, nxpk= 15, iat=1291,1307, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 81 ASP HN 83 ARG HN 7.00 (# 900:15 Unique 3.82, 4.08 A) &rst ixpk= 900, nxpk= 15, iat=1279,1307, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 78 ILE MD1 87 VAL HN 7.00 (# 901:15 Unique 4.76, 5.93 A) &rst ixpk= 901, nxpk= 15, iat= -1,1356, r1= 0.00, r2= 1.80, r3= 8.41, r4= 9.16, igr1=1247,1248,1249, &end # # 87 VAL MGY 87 VAL HN 4.50 (# 902:15 Unique 1.93, 3.72 A) &rst ixpk= 902, nxpk= 15, iat= -1,1356, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1362,1363,1364,1366,1367,1368, &end # # 87 VAL MGX 87 VAL HN 3.50 (# 903:15 Unique 1.93, 3.72 A) &rst ixpk= 903, nxpk= 15, iat= -1,1356, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1362,1363,1364,1366,1367,1368, &end # # 82 VAL MGY 87 VAL HN 7.00 (# 904:15 Unique 3.90, 5.45 A) &rst ixpk= 904, nxpk= 15, iat= -1,1356, r1= 0.00, r2= 1.80, r3= 9.44, r4=10.19, igr1=1297,1298,1299,1301,1302,1303, &end # # 87 VAL HB 87 VAL HN 3.50 (# 905:15 Unique 2.50, 2.63 A) &rst ixpk= 905, nxpk= 15, iat=1360,1356, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 87 VAL HA 87 VAL HN 4.50 (# 906:15 Unique 2.75, 2.79 A) &rst ixpk= 906, nxpk= 15, iat=1358,1356, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 86 GLY HA- 87 VAL HN 7.00 (# 907:15 Unique 2.80, 3.26 A) &rst ixpk= 907, nxpk= 15, iat= -1,1356, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr1=1351,1352, &end # # 86 GLY HA+ 87 VAL HN 7.00 (# 908:15 Unique 2.80, 3.26 A) &rst ixpk= 908, nxpk= 15, iat= -1,1356, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr1=1351,1352, &end # # 88 GLY HN 87 VAL HN 5.50 (# 910:15 Unique 2.17, 2.68 A) &rst ixpk= 910, nxpk= 15, iat=1372,1356, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 78 ILE MD1 88 GLY HN 5.50 (# 911:15 Unique 3.24, 4.20 A) &rst ixpk= 911, nxpk= 15, iat= -1,1372, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1=1247,1248,1249, &end # # 87 VAL MGY 88 GLY HN 4.50 (# 912:15 Unique 3.79, 4.63 A) &rst ixpk= 912, nxpk= 15, iat= -1,1372, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1362,1363,1364,1366,1367,1368, &end # # 0 AMB 15-2:913 88 GLY HN 5.50 (# 913:15 Single Ambig) &rst ixpk= 913, nxpk= 15, iat= -1,1372, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1362,1363,1364,1366,1367,1368,1297,1298,1299,1301, 1302,1303, &end # # 87 VAL HB 88 GLY HN 4.50 (# 914:15 Unique 2.62, 2.78 A) &rst ixpk= 914, nxpk= 15, iat=1360,1372, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 88 GLY HA- 88 GLY HN 3.50 (# 915:15 Unique 2.29, 2.53 A) &rst ixpk= 915, nxpk= 15, iat= -1,1372, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1374,1375, &end # # 88 GLY HA+ 88 GLY HN 3.50 (# 916:15 Unique 2.29, 2.53 A) &rst ixpk= 916, nxpk= 15, iat= -1,1372, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1374,1375, &end # # 87 VAL HN 88 GLY HN 4.50 (# 917:15 Unique 2.17, 2.68 A) &rst ixpk= 917, nxpk= 15, iat=1356,1372, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 15-2:918 90 VAL HN 7.00 (# 918:15 Single Ambig) &rst ixpk= 918, nxpk= 15, iat= -1,1403, r1= 0.00, r2= 1.80, r3= 9.44, r4=10.19, igr1=1247,1248,1249, 80, 81, 82, &end # # 87 VAL MGY 90 VAL HN 4.50 (# 919:15 Unique 4.08, 5.46 A) &rst ixpk= 919, nxpk= 15, iat= -1,1403, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1362,1363,1364,1366,1367,1368, &end # # 0 AMB 15-2:920 90 VAL HN 5.50 (# 920:15 Single Ambig) &rst ixpk= 920, nxpk= 15, iat= -1,1403, r1= 0.00, r2= 1.80, r3= 7.93, r4= 8.68, igr1= 43, 44, 45,1428,1429,1430,1432,1433,1434, &end # # 90 VAL MGY 90 VAL HN 3.50 (# 921:15 Unique 1.94, 3.73 A) &rst ixpk= 921, nxpk= 15, iat= -1,1403, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1409,1410,1411,1413,1414,1415, &end # # 90 VAL MGX 90 VAL HN 2.80 (# 922:15 Unique 1.94, 3.73 A) &rst ixpk= 922, nxpk= 15, iat= -1,1403, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1409,1410,1411,1413,1414,1415, &end # # 0 AMB 15-2:924 90 VAL HN 4.50 (# 924:15 Single Ambig) &rst ixpk= 924, nxpk= 15, iat= -1,1403, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1423,1424,1386,1387, &end # # 0 AMB 15-2:925 90 VAL HN 2.80 (# 925:15 Single Ambig) &rst ixpk= 925, nxpk= 15, iat= -1,1403, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1383,1384,1383,1384, &end # # 90 VAL HB 90 VAL HN 2.80 (# 926:15 Unique 2.54, 2.57 A) &rst ixpk= 926, nxpk= 15, iat=1407,1403, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 87 VAL HA 90 VAL HN 4.50 (# 927:15 Unique 2.86, 2.90 A) &rst ixpk= 927, nxpk= 15, iat=1358,1403, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 90 VAL HA 90 VAL HN 3.50 (# 928:15 Unique 2.80, 2.82 A) &rst ixpk= 928, nxpk= 15, iat=1405,1403, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 89 ARG HA 90 VAL HN 4.50 (# 929:15 Unique 3.44, 3.46 A) &rst ixpk= 929, nxpk= 15, iat=1381,1403, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 89 ARG HN 90 VAL HN 3.50 (# 930:15 Unique 2.13, 2.16 A) &rst ixpk= 930, nxpk= 15, iat=1379,1403, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 92 VAL HN 90 VAL HN 7.00 (# 931:15 Unique 3.93, 3.96 A) &rst ixpk= 931, nxpk= 15, iat=1438,1403, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 91 LEU MDY 91 LEU HN 4.50 (# 932:15 Unique 4.18, 4.67 A) &rst ixpk= 932, nxpk= 15, iat= -1,1419, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1428,1429,1430,1432,1433,1434, &end # # 0 AMB 15-2:933 91 LEU HN 5.50 (# 933:15 Single Ambig) &rst ixpk= 933, nxpk= 15, iat= -1,1419, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1247,1248,1249, 80, 81, 82, &end # # 91 LEU MDX 91 LEU HN 3.50 (# 934:15 Unique 4.18, 4.67 A) &rst ixpk= 934, nxpk= 15, iat= -1,1419, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1428,1429,1430,1432,1433,1434, &end # # 0 AMB 15-2:935 91 LEU HN 3.50 (# 935:15 Single Ambig) &rst ixpk= 935, nxpk= 15, iat= -1,1419, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1409,1410,1411,1413,1414,1415,1444,1445,1446,1448, 1449,1450, &end # # 90 VAL MGX 91 LEU HN 4.50 (# 936:15 Unique 3.28, 4.23 A) &rst ixpk= 936, nxpk= 15, iat= -1,1419, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1409,1410,1411,1413,1414,1415, &end # # 0 AMB 15-2:937 91 LEU HN 5.50 (# 937:15 Single Ambig) &rst ixpk= 937, nxpk= 15, iat= -1,1419, r1= 0.00, r2= 1.80, r3= 7.61, r4= 8.36, igr1=1444,1445,1446,1448,1449,1450,1202, &end # # 91 LEU HG 91 LEU HN 2.80 (# 938:15 Unique 2.83, 2.84 A) &rst ixpk= 938, nxpk= 15, iat=1426,1419, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 91 LEU HB- 91 LEU HN 3.50 (# 939:15 Unique 2.20, 2.85 A) &rst ixpk= 939, nxpk= 15, iat= -1,1419, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1423,1424, &end # # 91 LEU HB+ 91 LEU HN 2.80 (# 940:15 Unique 2.20, 2.85 A) &rst ixpk= 940, nxpk= 15, iat= -1,1419, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1423,1424, &end # # 90 VAL HB 91 LEU HN 3.50 (# 941:15 Unique 2.14, 2.20 A) &rst ixpk= 941, nxpk= 15, iat=1407,1419, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 87 VAL HA 91 LEU HN 5.50 (# 943:15 Unique 3.79, 3.90 A) &rst ixpk= 943, nxpk= 15, iat=1358,1419, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 88 GLY HA+ 91 LEU HN 7.00 (# 944:15 Unique 4.32, 5.02 A) &rst ixpk= 944, nxpk= 15, iat= -1,1419, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr1=1374,1375, &end # # 90 VAL HA 91 LEU HN 4.50 (# 945:15 Unique 3.57, 3.57 A) &rst ixpk= 945, nxpk= 15, iat=1405,1419, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 91 LEU HA 91 LEU HN 3.50 (# 946:15 Unique 2.76, 2.78 A) &rst ixpk= 946, nxpk= 15, iat=1421,1419, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 15-2:947 91 LEU HN 7.00 (# 947:15 Single Ambig) &rst ixpk= 947, nxpk= 15, iat= -1,1419, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr1=1379,1372, &end # # 92 VAL HN 91 LEU HN 4.50 (# 948:15 Unique 2.71, 2.75 A) &rst ixpk= 948, nxpk= 15, iat=1438,1419, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 93 GLU HN 91 LEU HN 7.00 (# 949:15 Unique 4.11, 4.21 A) &rst ixpk= 949, nxpk= 15, iat=1454,1419, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 91 LEU MDY 92 VAL HN 5.50 (# 950:15 Unique 4.96, 5.76 A) &rst ixpk= 950, nxpk= 15, iat= -1,1438, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1428,1429,1430,1432,1433,1434, &end # # 0 AMB 15-2:951 92 VAL HN 4.50 (# 951:15 Single Ambig) &rst ixpk= 951, nxpk= 15, iat= -1,1438, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1=1428,1429,1430,1432,1433,1434,1875,1876,1877,1879, 1880,1881,1875,1876,1877,1879,1880,1881, &end # # 92 VAL MGY 92 VAL HN 3.50 (# 952:15 Unique 2.09, 3.79 A) &rst ixpk= 952, nxpk= 15, iat= -1,1438, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1444,1445,1446,1448,1449,1450, &end # # 92 VAL MGX 92 VAL HN 2.80 (# 953:15 Unique 2.09, 3.79 A) &rst ixpk= 953, nxpk= 15, iat= -1,1438, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1444,1445,1446,1448,1449,1450, &end # # 0 AMB 15-2:954 92 VAL HN 5.50 (# 954:15 Single Ambig) &rst ixpk= 954, nxpk= 15, iat= -1,1438, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1=1426,1500,1501, &end # # 91 LEU HB- 92 VAL HN 4.50 (# 955:15 Unique 2.82, 3.11 A) &rst ixpk= 955, nxpk= 15, iat= -1,1438, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1423,1424, &end # # 91 LEU HB+ 92 VAL HN 3.50 (# 956:15 Unique 2.82, 3.11 A) &rst ixpk= 956, nxpk= 15, iat= -1,1438, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1423,1424, &end # # 0 AMB 15-2:957 92 VAL HN 5.50 (# 957:15 Single Ambig) &rst ixpk= 957, nxpk= 15, iat= -1,1438, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1=1458,1459,1407, &end # # 92 VAL HB 92 VAL HN 2.80 (# 958:15 Unique 2.43, 2.50 A) &rst ixpk= 958, nxpk= 15, iat=1442,1438, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 92 VAL HA 92 VAL HN 3.50 (# 959:15 Unique 2.82, 2.82 A) &rst ixpk= 959, nxpk= 15, iat=1440,1438, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 15-2:960 92 VAL HN 5.50 (# 960:15 Single Ambig) &rst ixpk= 960, nxpk= 15, iat= -1,1438, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1405,1456, &end # # 0 AMB 15-2:961 92 VAL HN 3.50 (# 961:15 Single Ambig) &rst ixpk= 961, nxpk= 15, iat= -1,1438, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1381,1421, &end # # 91 LEU HN 92 VAL HN 3.50 (# 962:15 Unique 2.71, 2.75 A) &rst ixpk= 962, nxpk= 15, iat=1419,1438, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 93 GLU HN 92 VAL HN 3.50 (# 963:15 Unique 2.60, 2.62 A) &rst ixpk= 963, nxpk= 15, iat=1454,1438, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 15-2:964 93 GLU HN 5.50 (# 964:15 Single Ambig) &rst ixpk= 964, nxpk= 15, iat= -1,1454, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1505,1506,1507,1509,1510,1511,1505,1506,1507,1509, 1510,1511, &end # # 0 AMB 15-2:965 93 GLU HN 7.00 (# 965:15 Single Ambig) &rst ixpk= 965, nxpk= 15, iat= -1,1454, r1= 0.00, r2= 1.80, r3=11.33, r4=12.08, igr1=1875,1876,1877,1879,1880,1881,1875,1876,1877,1879, 1880,1881,1428,1429,1430,1432,1433,1434, &end # # 0 AMB 15-2:966 93 GLU HN 3.50 (# 966:15 Single Ambig) &rst ixpk= 966, nxpk= 15, iat= -1,1454, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1444,1445,1446,1448,1449,1450,1409,1410,1411,1413, 1414,1415, &end # # 92 VAL MGX 93 GLU HN 4.50 (# 967:15 Unique 3.56, 4.58 A) &rst ixpk= 967, nxpk= 15, iat= -1,1454, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1444,1445,1446,1448,1449,1450, &end # # 0 AMB 15-2:968 93 GLU HN 5.50 (# 968:15 Single Ambig) &rst ixpk= 968, nxpk= 15, iat= -1,1454, r1= 0.00, r2= 1.80, r3= 7.61, r4= 8.36, igr1=1386,1387,1423,1424,1490,1491,1492, &end # # 93 GLU HB- 93 GLU HN 3.50 (# 969:15 Unique 2.19, 2.87 A) &rst ixpk= 969, nxpk= 15, iat= -1,1454, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1458,1459, &end # # 93 GLU HB+ 93 GLU HN 2.80 (# 970:15 Unique 2.19, 2.87 A) &rst ixpk= 970, nxpk= 15, iat= -1,1454, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1458,1459, &end # # 93 GLU HG- 93 GLU HN 2.80 (# 971:15 Unique 2.74, 3.31 A) &rst ixpk= 971, nxpk= 15, iat= -1,1454, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1461,1462, &end # # 93 GLU HG+ 93 GLU HN 3.50 (# 972:15 Unique 2.74, 3.31 A) &rst ixpk= 972, nxpk= 15, iat= -1,1454, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1461,1462, &end # # 92 VAL HA 93 GLU HN 5.50 (# 973:15 Unique 3.51, 3.52 A) &rst ixpk= 973, nxpk= 15, iat=1440,1454, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 0 AMB 15-2:974 93 GLU HN 2.80 (# 974:15 Single Ambig) &rst ixpk= 974, nxpk= 15, iat= -1,1454, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1456,1405, &end # # 0 AMB 15-2:975 93 GLU HN 4.50 (# 975:15 Single Ambig) &rst ixpk= 975, nxpk= 15, iat= -1,1454, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1381,1421, &end # # 91 LEU HN 93 GLU HN 5.50 (# 976:15 Unique 4.11, 4.21 A) &rst ixpk= 976, nxpk= 15, iat=1419,1454, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 94 HIS HN 93 GLU HN 3.50 (# 977:15 Unique 2.65, 2.67 A) &rst ixpk= 977, nxpk= 15, iat=1469,1454, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 92 VAL HN 93 GLU HN 3.50 (# 978:15 Unique 2.60, 2.62 A) &rst ixpk= 978, nxpk= 15, iat=1438,1454, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 96 LEU HN 93 GLU HN 7.00 (# 979:15 Unique 4.67, 4.68 A) &rst ixpk= 979, nxpk= 15, iat=1496,1454, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 5 ILE MD1 94 HIS HN 5.50 (# 980:15 Unique 5.09, 6.11 A) &rst ixpk= 980, nxpk= 15, iat= -1,1469, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1= 80, 81, 82, &end # # 0 AMB 15-2:982 94 HIS HN 5.50 (# 982:15 Single Ambig) &rst ixpk= 982, nxpk= 15, iat= -1,1469, r1= 0.00, r2= 1.80, r3= 7.19, r4= 7.94, igr1=1490,1491,1492,1423,1424, &end # # 93 GLU HB- 94 HIS HN 4.50 (# 983:15 Unique 2.74, 3.09 A) &rst ixpk= 983, nxpk= 15, iat= -1,1469, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1458,1459, &end # # 93 GLU HB+ 94 HIS HN 4.50 (# 984:15 Unique 2.74, 3.09 A) &rst ixpk= 984, nxpk= 15, iat= -1,1469, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1458,1459, &end # # 93 GLU HG+ 94 HIS HN 5.50 (# 985:15 Unique 4.69, 4.88 A) &rst ixpk= 985, nxpk= 15, iat= -1,1469, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1461,1462, &end # # 94 HIS HB- 94 HIS HN 3.50 (# 986:15 Unique 2.07, 2.63 A) &rst ixpk= 986, nxpk= 15, iat= -1,1469, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1473,1474, &end # # 94 HIS HB+ 94 HIS HN 3.50 (# 987:15 Unique 2.07, 2.63 A) &rst ixpk= 987, nxpk= 15, iat= -1,1469, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1473,1474, &end # # 0 AMB 15-2:988 94 HIS HN 7.00 (# 988:15 Single Ambig) &rst ixpk= 988, nxpk= 15, iat= -1,1469, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr1=1440,1488, &end # # 0 AMB 15-2:989 94 HIS HN 4.50 (# 989:15 Single Ambig) &rst ixpk= 989, nxpk= 15, iat= -1,1469, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1456,1405, &end # # 91 LEU HA 94 HIS HN 4.50 (# 990:15 Unique 3.50, 3.52 A) &rst ixpk= 990, nxpk= 15, iat=1421,1469, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 94 HIS HA 94 HIS HN 3.50 (# 991:15 Unique 2.80, 2.80 A) &rst ixpk= 991, nxpk= 15, iat=1471,1469, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 95 ALA HN 94 HIS HN 3.50 (# 992:15 Unique 2.70, 2.73 A) &rst ixpk= 992, nxpk= 15, iat=1486,1469, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 93 GLU HN 94 HIS HN 3.50 (# 993:15 Unique 2.65, 2.67 A) &rst ixpk= 993, nxpk= 15, iat=1454,1469, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 97 SER HN 94 HIS HN 7.00 (# 994:15 Unique 4.73, 4.76 A) &rst ixpk= 994, nxpk= 15, iat=1515,1469, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 0 AMB 15-2:995 95 ALA HN 7.00 (# 995:15 Single Ambig) &rst ixpk= 995, nxpk= 15, iat= -1,1486, r1= 0.00, r2= 1.80, r3=10.59, r4=11.34, igr1=1505,1506,1507,1509,1510,1511,1505,1506,1507,1509, 1510,1511, &end # # 0 AMB 15-2:996 95 ALA HN 5.50 (# 996:15 Single Ambig) &rst ixpk= 996, nxpk= 15, iat= -1,1486, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1094,1095,1096,1098,1099,1100,1428,1429,1430,1432, 1433,1434, &end # # 0 AMB 15-2:997 95 ALA HN 4.50 (# 997:15 Single Ambig) &rst ixpk= 997, nxpk= 15, iat= -1,1486, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1=1094,1095,1096,1098,1099,1100,1204,1205,1206,1208, 1209,1210,1444,1445,1446,1448,1449,1450,1591,1592, 1593,1595,1596,1597, &end # # 0 AMB 15-2:998 95 ALA HN 5.50 (# 998:15 Single Ambig) &rst ixpk= 998, nxpk= 15, iat= -1,1486, r1= 0.00, r2= 1.80, r3= 8.07, r4= 8.82, igr1=1444,1445,1446,1448,1449,1450,1202,1547,1548,1549, &end # # 96 LEU HG 95 ALA HN 5.50 (# 999:15 Unique 5.13, 5.17 A) &rst ixpk= 999, nxpk= 15, iat=1503,1486, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 95 ALA MB 95 ALA HN 2.80 (# 1000:15 Unique 2.20, 2.90 A) &rst ixpk= 1000, nxpk= 15, iat= -1,1486, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1=1490,1491,1492, &end # # 66 MET ME 95 ALA HN 3.50 (# 1001:15 Unique 3.02, 3.67 A) &rst ixpk= 1001, nxpk= 15, iat= -1,1486, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1060,1061,1062, &end # # 94 HIS HB- 95 ALA HN 4.50 (# 1002:15 Unique 2.64, 2.99 A) &rst ixpk= 1002, nxpk= 15, iat= -1,1486, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1473,1474, &end # # 94 HIS HB+ 95 ALA HN 3.50 (# 1003:15 Unique 2.64, 2.99 A) &rst ixpk= 1003, nxpk= 15, iat= -1,1486, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1473,1474, &end # # 0 AMB 15-2:1004 95 ALA HN 2.80 (# 1004:15 Single Ambig) &rst ixpk= 1004, nxpk= 15, iat= -1,1486, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1488,1440, &end # # 93 GLU HA 95 ALA HN 5.50 (# 1005:15 Unique 4.42, 4.47 A) &rst ixpk= 1005, nxpk= 15, iat=1456,1486, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 0 AMB 15-2:1006 95 ALA HN 4.50 (# 1006:15 Single Ambig) &rst ixpk= 1006, nxpk= 15, iat= -1,1486, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1421,1498, &end # # 94 HIS HA 95 ALA HN 4.50 (# 1007:15 Unique 3.54, 3.55 A) &rst ixpk= 1007, nxpk= 15, iat=1471,1486, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 15-2:1008 95 ALA HN 5.50 (# 1008:15 Single Ambig) &rst ixpk= 1008, nxpk= 15, iat= -1,1486, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1482,1051, &end # # 97 SER HN 95 ALA HN 7.00 (# 1009:15 Unique 3.78, 3.80 A) &rst ixpk= 1009, nxpk= 15, iat=1515,1486, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 94 HIS HN 95 ALA HN 3.50 (# 1010:15 Unique 2.70, 2.73 A) &rst ixpk= 1010, nxpk= 15, iat=1469,1486, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 96 LEU HN 95 ALA HN 3.50 (# 1011:15 Unique 2.57, 2.59 A) &rst ixpk= 1011, nxpk= 15, iat=1496,1486, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 93 GLU HN 95 ALA HN 7.00 (# 1012:15 Unique 4.23, 4.29 A) &rst ixpk= 1012, nxpk= 15, iat=1454,1486, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 0 AMB 15-2:1013 96 LEU HN 3.50 (# 1013:15 Single Ambig) &rst ixpk= 1013, nxpk= 15, iat= -1,1496, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1505,1506,1507,1509,1510,1511,1505,1506,1507,1509, 1510,1511, &end # # 0 AMB 15-2:1014 96 LEU HN 4.50 (# 1014:15 Single Ambig) &rst ixpk= 1014, nxpk= 15, iat= -1,1496, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1444,1445,1446,1448,1449,1450,1094,1095,1096,1098, 1099,1100, &end # # 96 LEU HB- 96 LEU HN 3.50 (# 1015:15 Unique 2.17, 2.84 A) &rst ixpk= 1015, nxpk= 15, iat= -1,1496, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1500,1501, &end # # 92 VAL MGX 96 LEU HN 5.50 (# 1016:15 Unique 3.70, 5.48 A) &rst ixpk= 1016, nxpk= 15, iat= -1,1496, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1444,1445,1446,1448,1449,1450, &end # # 96 LEU HB+ 96 LEU HN 2.80 (# 1017:15 Unique 2.17, 2.84 A) &rst ixpk= 1017, nxpk= 15, iat= -1,1496, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1500,1501, &end # # 0 AMB 15-2:1019 96 LEU HN 4.50 (# 1019:15 Single Ambig) &rst ixpk= 1019, nxpk= 15, iat= -1,1496, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1488,1440, &end # # 93 GLU HA 96 LEU HN 4.50 (# 1020:15 Unique 3.54, 3.56 A) &rst ixpk= 1020, nxpk= 15, iat=1456,1496, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 96 LEU HA 96 LEU HN 3.50 (# 1021:15 Unique 2.78, 2.79 A) &rst ixpk= 1021, nxpk= 15, iat=1498,1496, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 94 HIS HA 96 LEU HN 7.00 (# 1022:15 Unique 4.79, 4.83 A) &rst ixpk= 1022, nxpk= 15, iat=1471,1496, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 98 MET HN 96 LEU HN 7.00 (# 1024:15 Unique 4.42, 4.48 A) &rst ixpk= 1024, nxpk= 15, iat=1526,1496, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 97 SER HN 96 LEU HN 3.50 (# 1025:15 Unique 2.64, 2.67 A) &rst ixpk= 1025, nxpk= 15, iat=1515,1496, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 94 HIS HN 96 LEU HN 7.00 (# 1026:15 Unique 4.17, 4.21 A) &rst ixpk= 1026, nxpk= 15, iat=1469,1496, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 95 ALA HN 96 LEU HN 3.50 (# 1027:15 Unique 2.57, 2.59 A) &rst ixpk= 1027, nxpk= 15, iat=1486,1496, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 93 GLU HN 96 LEU HN 5.50 (# 1028:15 Unique 4.67, 4.68 A) &rst ixpk= 1028, nxpk= 15, iat=1454,1496, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 96 LEU HG 96 LEU HN 2.80 (# 1029:15 Unique 2.87, 2.89 A) &rst ixpk= 1029, nxpk= 15, iat=1503,1496, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 68 LEU MDX 96 LEU HN 5.50 (# 1030:15 Unique 4.38, 5.91 A) &rst ixpk= 1030, nxpk= 15, iat= -1,1496, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1094,1095,1096,1098,1099,1100, &end # # 95 ALA MB 96 LEU HN 2.80 (# 1031:15 Unique 2.50, 3.31 A) &rst ixpk= 1031, nxpk= 15, iat= -1,1496, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1=1490,1491,1492, &end # # 102 LEU MDY 96 LEU HN 4.50 (# 1032:15 Unique 3.75, 5.25 A) &rst ixpk= 1032, nxpk= 15, iat= -1,1496, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1591,1592,1593,1595,1596,1597, &end # # 0 AMB 15-2:1033 97 SER HN 5.50 (# 1033:15 Single Ambig) &rst ixpk= 1033, nxpk= 15, iat= -1,1515, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1505,1506,1507,1509,1510,1511,1505,1506,1507,1509, 1510,1511, &end # # 96 LEU HB- 97 SER HN 4.50 (# 1034:15 Unique 3.15, 3.44 A) &rst ixpk= 1034, nxpk= 15, iat= -1,1515, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1500,1501, &end # # 96 LEU HG 97 SER HN 5.50 (# 1035:15 Unique 4.93, 4.95 A) &rst ixpk= 1035, nxpk= 15, iat=1503,1515, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 96 LEU HB+ 97 SER HN 3.50 (# 1036:15 Unique 3.15, 3.44 A) &rst ixpk= 1036, nxpk= 15, iat= -1,1515, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1500,1501, &end # # 0 AMB 15-2:1037 97 SER HN 7.00 (# 1037:15 Single Ambig) &rst ixpk= 1037, nxpk= 15, iat= -1,1515, r1= 0.00, r2= 1.80, r3= 9.90, r4=10.65, igr1=1530,1531,1458,1459,1586,1587,1560,1561, &end # # 0 AMB 15-2:1038 97 SER HN 7.00 (# 1038:15 Single Ambig) &rst ixpk= 1038, nxpk= 15, iat= -1,1515, r1= 0.00, r2= 1.80, r3= 8.82, r4= 9.57, igr1=1533,1534,1458,1459, &end # # 95 ALA HA 97 SER HN 5.50 (# 1039:15 Unique 3.77, 3.82 A) &rst ixpk= 1039, nxpk= 15, iat=1488,1515, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 0 AMB 15-2:1040 97 SER HN 2.80 (# 1040:15 Single Ambig) &rst ixpk= 1040, nxpk= 15, iat= -1,1515, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1519,1520,1519,1520, &end # # 97 SER HA 97 SER HN 2.80 (# 1041:15 Unique 2.84, 2.85 A) &rst ixpk= 1041, nxpk= 15, iat=1517,1515, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 96 LEU HA 97 SER HN 4.50 (# 1042:15 Unique 3.41, 3.43 A) &rst ixpk= 1042, nxpk= 15, iat=1498,1515, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 94 HIS HA 97 SER HN 4.50 (# 1043:15 Unique 3.77, 3.82 A) &rst ixpk= 1043, nxpk= 15, iat=1471,1515, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 98 MET HN 97 SER HN 3.50 (# 1046:15 Unique 2.52, 2.57 A) &rst ixpk= 1046, nxpk= 15, iat=1526,1515, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 99 ALA HN 97 SER HN 4.50 (# 1048:15 Unique 3.60, 3.62 A) &rst ixpk= 1048, nxpk= 15, iat=1543,1515, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 95 ALA HN 97 SER HN 7.00 (# 1049:15 Unique 3.78, 3.80 A) &rst ixpk= 1049, nxpk= 15, iat=1486,1515, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 96 LEU HN 97 SER HN 3.50 (# 1050:15 Unique 2.64, 2.67 A) &rst ixpk= 1050, nxpk= 15, iat=1496,1515, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 68 LEU MDY 98 MET HN 5.50 (# 1051:15 Unique 4.06, 5.86 A) &rst ixpk= 1051, nxpk= 15, iat= -1,1526, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1094,1095,1096,1098,1099,1100, &end # # 0 AMB 15-2:1052 98 MET HN 3.50 (# 1052:15 Single Ambig) &rst ixpk= 1052, nxpk= 15, iat= -1,1526, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1537,1538,1539,1547,1548,1549, &end # # 0 AMB 15-2:1053 98 MET HN 5.50 (# 1053:15 Single Ambig) &rst ixpk= 1053, nxpk= 15, iat= -1,1526, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1500,1501,1586,1587, &end # # 0 AMB 15-2:1054 98 MET HN 5.50 (# 1054:15 Single Ambig) &rst ixpk= 1054, nxpk= 15, iat= -1,1526, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1490,1491,1492,1092, &end # # 98 MET HB- 98 MET HN 2.80 (# 1055:15 Unique 2.65, 3.15 A) &rst ixpk= 1055, nxpk= 15, iat= -1,1526, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1530,1531, &end # # 98 MET HB+ 98 MET HN 3.50 (# 1056:15 Unique 2.65, 3.15 A) &rst ixpk= 1056, nxpk= 15, iat= -1,1526, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1530,1531, &end # # 98 MET HG- 98 MET HN 3.50 (# 1057:15 Unique 1.98, 2.67 A) &rst ixpk= 1057, nxpk= 15, iat= -1,1526, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1533,1534, &end # # 98 MET HG+ 98 MET HN 3.50 (# 1058:15 Unique 1.98, 2.67 A) &rst ixpk= 1058, nxpk= 15, iat= -1,1526, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1533,1534, &end # # 95 ALA HA 98 MET HN 5.50 (# 1059:15 Unique 3.42, 3.45 A) &rst ixpk= 1059, nxpk= 15, iat=1488,1526, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 0 AMB 15-2:1060 98 MET HN 3.50 (# 1060:15 Single Ambig) &rst ixpk= 1060, nxpk= 15, iat= -1,1526, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1519,1520,1519,1520, &end # # 96 LEU HA 98 MET HN 4.50 (# 1061:15 Unique 4.28, 4.40 A) &rst ixpk= 1061, nxpk= 15, iat=1498,1526, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 97 SER HA 98 MET HN 3.50 (# 1062:15 Unique 3.53, 3.54 A) &rst ixpk= 1062, nxpk= 15, iat=1517,1526, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 98 MET HA 98 MET HN 3.50 (# 1063:15 Unique 2.88, 2.89 A) &rst ixpk= 1063, nxpk= 15, iat=1528,1526, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 97 SER HN 98 MET HN 2.80 (# 1065:15 Unique 2.52, 2.57 A) &rst ixpk= 1065, nxpk= 15, iat=1515,1526, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 99 ALA HN 98 MET HN 2.80 (# 1066:15 Unique 2.30, 2.36 A) &rst ixpk= 1066, nxpk= 15, iat=1543,1526, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 15-2:1069 99 ALA HN 5.50 (# 1069:15 Single Ambig) &rst ixpk= 1069, nxpk= 15, iat= -1,1543, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1505,1506,1507,1509,1510,1511,1505,1506,1507,1509, 1510,1511, &end # # 68 LEU MDX 99 ALA HN 5.50 (# 1070:15 Unique 3.85, 5.42 A) &rst ixpk= 1070, nxpk= 15, iat= -1,1543, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1094,1095,1096,1098,1099,1100, &end # # 102 LEU MDX 99 ALA HN 4.50 (# 1071:15 Unique 3.91, 6.16 A) &rst ixpk= 1071, nxpk= 15, iat= -1,1543, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1591,1592,1593,1595,1596,1597, &end # # 68 LEU MDY 99 ALA HN 4.50 (# 1072:15 Unique 3.85, 5.42 A) &rst ixpk= 1072, nxpk= 15, iat= -1,1543, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1094,1095,1096,1098,1099,1100, &end # # 99 ALA MB 99 ALA HN 2.80 (# 1073:15 Unique 2.77, 3.40 A) &rst ixpk= 1073, nxpk= 15, iat= -1,1543, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1=1547,1548,1549, &end # # 0 AMB 15-2:1074 99 ALA HN 4.50 (# 1074:15 Single Ambig) &rst ixpk= 1074, nxpk= 15, iat= -1,1543, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=1490,1491,1492,1092,1589, &end # # 0 AMB 15-2:1075 99 ALA HN 3.50 (# 1075:15 Single Ambig) &rst ixpk= 1075, nxpk= 15, iat= -1,1543, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1530,1531,1586,1587, &end # # 98 MET HB- 99 ALA HN 3.50 (# 1076:15 Unique 3.15, 3.73 A) &rst ixpk= 1076, nxpk= 15, iat= -1,1543, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1530,1531, &end # # 98 MET HG- 99 ALA HN 4.50 (# 1077:15 Unique 4.12, 4.60 A) &rst ixpk= 1077, nxpk= 15, iat= -1,1543, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1533,1534, &end # # 98 MET HG+ 99 ALA HN 4.50 (# 1078:15 Unique 4.12, 4.60 A) &rst ixpk= 1078, nxpk= 15, iat= -1,1543, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1533,1534, &end # # 100 PRO HD- 99 ALA HN 4.50 (# 1079:15 Unique 3.54, 3.95 A) &rst ixpk= 1079, nxpk= 15, iat= -1,1543, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1554,1555, &end # # 95 ALA HA 99 ALA HN 5.50 (# 1080:15 Unique 4.39, 4.46 A) &rst ixpk= 1080, nxpk= 15, iat=1488,1543, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 100 PRO HD+ 99 ALA HN 4.50 (# 1081:15 Unique 3.54, 3.95 A) &rst ixpk= 1081, nxpk= 15, iat= -1,1543, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1554,1555, &end # # 0 AMB 15-2:1082 99 ALA HN 5.50 (# 1082:15 Single Ambig) &rst ixpk= 1082, nxpk= 15, iat= -1,1543, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1519,1520,1519,1520, &end # # 97 SER HA 99 ALA HN 4.50 (# 1083:15 Unique 4.03, 4.07 A) &rst ixpk= 1083, nxpk= 15, iat=1517,1543, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 15-2:1084 99 ALA HN 3.50 (# 1084:15 Single Ambig) &rst ixpk= 1084, nxpk= 15, iat= -1,1543, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1528,1563, &end # # 99 ALA HA 99 ALA HN 3.50 (# 1085:15 Unique 2.90, 2.90 A) &rst ixpk= 1085, nxpk= 15, iat=1545,1543, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 98 MET HN 99 ALA HN 2.80 (# 1086:15 Unique 2.30, 2.36 A) &rst ixpk= 1086, nxpk= 15, iat=1526,1543, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 97 SER HN 99 ALA HN 4.50 (# 1087:15 Unique 3.60, 3.62 A) &rst ixpk= 1087, nxpk= 15, iat=1515,1543, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 96 LEU HN 99 ALA HN 5.50 (# 1089:15 Unique 4.74, 4.76 A) &rst ixpk= 1089, nxpk= 15, iat=1496,1543, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 96 LEU HA 99 ALA HN 3.50 (# 1091:15 Unique 3.19, 3.26 A) &rst ixpk= 1091, nxpk= 15, iat=1498,1543, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 99 ALA MB 101 GLU HN 3.50 (# 1092:15 Unique 3.66, 4.55 A) &rst ixpk= 1092, nxpk= 15, iat= -1,1567, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1547,1548,1549, &end # # 101 GLU HB- 101 GLU HN 2.80 (# 1093:15 Unique 2.69, 3.25 A) &rst ixpk= 1093, nxpk= 15, iat= -1,1567, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1571,1572, &end # # 0 AMB 15-2:1094 101 GLU HN 2.80 (# 1094:15 Single Ambig) &rst ixpk= 1094, nxpk= 15, iat= -1,1567, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1557,1558,1557,1558, &end # # 0 AMB 15-2:1095 101 GLU HN 2.80 (# 1095:15 Single Ambig) &rst ixpk= 1095, nxpk= 15, iat= -1,1567, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1574,1575,1571,1572,1129,1130, &end # # 100 PRO HB+ 101 GLU HN 4.50 (# 1096:15 Unique 3.33, 3.75 A) &rst ixpk= 1096, nxpk= 15, iat= -1,1567, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1560,1561, &end # # 71 GLN HB+ 101 GLU HN 4.50 (# 1097:15 Unique 4.51, 5.47 A) &rst ixpk= 1097, nxpk= 15, iat= -1,1567, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1126,1127, &end # # 100 PRO HD- 101 GLU HN 3.50 (# 1098:15 Unique 2.65, 3.24 A) &rst ixpk= 1098, nxpk= 15, iat= -1,1567, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1554,1555, &end # # 100 PRO HD+ 101 GLU HN 3.50 (# 1099:15 Unique 2.65, 3.24 A) &rst ixpk= 1099, nxpk= 15, iat= -1,1567, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1554,1555, &end # # 100 PRO HA 101 GLU HN 3.50 (# 1100:15 Unique 3.52, 3.52 A) &rst ixpk= 1100, nxpk= 15, iat=1563,1567, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 102 LEU HA 101 GLU HN 4.50 (# 1101:15 Unique 4.51, 4.52 A) &rst ixpk= 1101, nxpk= 15, iat=1584,1567, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 101 GLU HA 101 GLU HN 2.80 (# 1102:15 Unique 2.94, 2.94 A) &rst ixpk= 1102, nxpk= 15, iat=1569,1567, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 102 LEU HN 101 GLU HN 2.80 (# 1103:15 Unique 2.74, 2.77 A) &rst ixpk= 1103, nxpk= 15, iat=1582,1567, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 102 LEU HB- 101 GLU HN 5.50 (# 1105:15 Unique 4.24, 5.00 A) &rst ixpk= 1105, nxpk= 15, iat= -1,1567, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1586,1587, &end # # 0 AMB 15-2:1106 102 LEU HN 3.50 (# 1106:15 Single Ambig) &rst ixpk= 1106, nxpk= 15, iat= -1,1582, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1505,1506,1507,1509,1510,1511,1505,1506,1507,1509, 1510,1511, &end # # 102 LEU MDY 102 LEU HN 3.50 (# 1107:15 Unique 3.04, 4.48 A) &rst ixpk= 1107, nxpk= 15, iat= -1,1582, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1591,1592,1593,1595,1596,1597, &end # # 102 LEU MDX 102 LEU HN 3.50 (# 1108:15 Unique 3.04, 4.48 A) &rst ixpk= 1108, nxpk= 15, iat= -1,1582, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1591,1592,1593,1595,1596,1597, &end # # 99 ALA MB 102 LEU HN 3.50 (# 1109:15 Unique 3.07, 4.05 A) &rst ixpk= 1109, nxpk= 15, iat= -1,1582, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1547,1548,1549, &end # # 0 AMB 15-2:1110 102 LEU HN 5.50 (# 1110:15 Single Ambig) &rst ixpk= 1110, nxpk= 15, iat= -1,1582, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1607,1608,1609,2233,2234,2235, &end # # 102 LEU HG 102 LEU HN 4.50 (# 1111:15 Unique 2.83, 2.91 A) &rst ixpk= 1111, nxpk= 15, iat=1589,1582, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 102 LEU HB- 102 LEU HN 2.80 (# 1112:15 Unique 2.24, 2.90 A) &rst ixpk= 1112, nxpk= 15, iat= -1,1582, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1586,1587, &end # # 144 TYR HB- 102 LEU HN 4.50 (# 1113:15 Unique 3.46, 3.65 A) &rst ixpk= 1113, nxpk= 15, iat= -1,1582, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2243,2244, &end # # 102 LEU HB+ 102 LEU HN 2.80 (# 1114:15 Unique 2.24, 2.90 A) &rst ixpk= 1114, nxpk= 15, iat= -1,1582, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1586,1587, &end # # 0 AMB 15-2:1115 102 LEU HN 3.50 (# 1115:15 Single Ambig) &rst ixpk= 1115, nxpk= 15, iat= -1,1582, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1129,1130,1571,1572,1574,1575, &end # # 144 TYR HB+ 102 LEU HN 4.50 (# 1116:15 Unique 3.46, 3.65 A) &rst ixpk= 1116, nxpk= 15, iat= -1,1582, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2243,2244, &end # # 100 PRO HA 102 LEU HN 5.50 (# 1117:15 Unique 3.88, 3.90 A) &rst ixpk= 1117, nxpk= 15, iat=1563,1582, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 101 GLU HA 102 LEU HN 2.80 (# 1118:15 Unique 2.86, 2.89 A) &rst ixpk= 1118, nxpk= 15, iat=1569,1582, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 102 LEU HA 102 LEU HN 2.80 (# 1119:15 Unique 2.82, 2.83 A) &rst ixpk= 1119, nxpk= 15, iat=1584,1582, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 144 TYR HD 102 LEU HN 5.50 (# 1120:15 Unique 4.94, 5.48 A) &rst ixpk= 1120, nxpk= 15, iat= -1,1582, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=2247,2256, &end # # 122 PHE HE 102 LEU HN 5.50 (# 1121:15 Unique 5.29, 6.87 A) &rst ixpk= 1121, nxpk= 15, iat= -1,1582, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1902,1906, &end # # 101 GLU HN 102 LEU HN 3.50 (# 1123:15 Unique 2.74, 2.77 A) &rst ixpk= 1123, nxpk= 15, iat=1567,1582, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 15-2:1124 102 LEU HN 4.50 (# 1124:15 Single Ambig) &rst ixpk= 1124, nxpk= 15, iat= -1,1582, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1601,1122, &end # # 102 LEU MDY 103 THR HN 4.50 (# 1125:15 Unique 1.98, 4.08 A) &rst ixpk= 1125, nxpk= 15, iat= -1,1601, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1591,1592,1593,1595,1596,1597, &end # # 102 LEU MDX 103 THR HN 2.80 (# 1126:15 Unique 1.98, 4.08 A) &rst ixpk= 1126, nxpk= 15, iat= -1,1601, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1591,1592,1593,1595,1596,1597, &end # # 99 ALA MB 103 THR HN 4.50 (# 1127:15 Unique 5.00, 5.65 A) &rst ixpk= 1127, nxpk= 15, iat= -1,1601, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1547,1548,1549, &end # # 103 THR MG2 103 THR HN 3.50 (# 1128:15 Unique 3.53, 4.18 A) &rst ixpk= 1128, nxpk= 15, iat= -1,1601, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1607,1608,1609, &end # # 102 LEU HG 103 THR HN 3.50 (# 1129:15 Unique 3.36, 3.52 A) &rst ixpk= 1129, nxpk= 15, iat=1589,1601, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 102 LEU HB- 103 THR HN 4.50 (# 1130:15 Unique 2.38, 3.12 A) &rst ixpk= 1130, nxpk= 15, iat= -1,1601, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1586,1587, &end # # 71 GLN HB- 103 THR HN 4.50 (# 1131:15 Unique 3.98, 5.13 A) &rst ixpk= 1131, nxpk= 15, iat= -1,1601, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1126,1127, &end # # 102 LEU HB+ 103 THR HN 3.50 (# 1132:15 Unique 2.38, 3.12 A) &rst ixpk= 1132, nxpk= 15, iat= -1,1601, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1586,1587, &end # # 0 AMB 15-2:1133 103 THR HN 7.00 (# 1133:15 Single Ambig) &rst ixpk= 1133, nxpk= 15, iat= -1,1601, r1= 0.00, r2= 1.80, r3= 8.82, r4= 9.57, igr1=1160,1161,1129,1130, &end # # 71 GLN HB+ 103 THR HN 4.50 (# 1134:15 Unique 3.98, 5.13 A) &rst ixpk= 1134, nxpk= 15, iat= -1,1601, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1126,1127, &end # # 72 HIS HB- 103 THR HN 5.50 (# 1135:15 Unique 4.44, 5.06 A) &rst ixpk= 1135, nxpk= 15, iat= -1,1601, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1143,1144, &end # # 102 LEU HA 103 THR HN 2.80 (# 1136:15 Unique 2.49, 2.52 A) &rst ixpk= 1136, nxpk= 15, iat=1584,1601, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 72 HIS HA 103 THR HN 2.80 (# 1137:15 Unique 2.41, 2.61 A) &rst ixpk= 1137, nxpk= 15, iat=1141,1601, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 103 THR HA 103 THR HN 3.50 (# 1138:15 Unique 2.93, 2.93 A) &rst ixpk= 1138, nxpk= 15, iat=1603,1601, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 102 LEU HN 103 THR HN 4.50 (# 1139:15 Unique 4.57, 4.59 A) &rst ixpk= 1139, nxpk= 15, iat=1582,1601, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 73 MET HN 103 THR HN 3.50 (# 1140:15 Unique 2.82, 2.98 A) &rst ixpk= 1140, nxpk= 15, iat=1156,1601, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 104 THR MG2 104 THR HN 2.80 (# 1141:15 Unique 2.00, 3.11 A) &rst ixpk= 1141, nxpk= 15, iat= -1,1615, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1=1621,1622,1623, &end # # 142 LEU MDY 104 THR HN 5.50 (# 1142:15 Unique 5.14, 6.08 A) &rst ixpk= 1142, nxpk= 15, iat= -1,1615, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=2219,2220,2221,2223,2224,2225, &end # # 142 LEU HB- 104 THR HN 5.50 (# 1143:15 Unique 3.60, 4.39 A) &rst ixpk= 1143, nxpk= 15, iat= -1,1615, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=2214,2215, &end # # 0 AMB 15-2:1144 104 THR HN 3.50 (# 1144:15 Single Ambig) &rst ixpk= 1144, nxpk= 15, iat= -1,1615, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1607,1608,1609,2233,2234,2235, &end # # 142 LEU HB+ 104 THR HN 3.50 (# 1145:15 Unique 3.60, 4.39 A) &rst ixpk= 1145, nxpk= 15, iat= -1,1615, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2214,2215, &end # # 104 THR HA 104 THR HN 3.50 (# 1146:15 Unique 2.93, 2.94 A) &rst ixpk= 1146, nxpk= 15, iat=1617,1615, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 104 THR HB 104 THR HN 3.50 (# 1147:15 Unique 3.10, 3.17 A) &rst ixpk= 1147, nxpk= 15, iat=1619,1615, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 103 THR HB 104 THR HN 2.80 (# 1148:15 Unique 2.84, 2.85 A) &rst ixpk= 1148, nxpk= 15, iat=1605,1615, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 143 ALA HA 104 THR HN 3.50 (# 1149:15 Unique 3.48, 3.50 A) &rst ixpk= 1149, nxpk= 15, iat=2231,1615, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 103 THR HA 104 THR HN 2.80 (# 1150:15 Unique 2.23, 2.24 A) &rst ixpk= 1150, nxpk= 15, iat=1603,1615, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 142 LEU HA 104 THR HN 5.50 (# 1151:15 Unique 4.69, 4.76 A) &rst ixpk= 1151, nxpk= 15, iat=2212,1615, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 122 PHE HE 104 THR HN 4.50 (# 1152:15 Unique 2.91, 4.98 A) &rst ixpk= 1152, nxpk= 15, iat= -1,1615, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1902,1906, &end # # 122 PHE HD 104 THR HN 5.50 (# 1153:15 Unique 3.49, 5.33 A) &rst ixpk= 1153, nxpk= 15, iat= -1,1615, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1900,1908, &end # # 105 ASN HN 104 THR HN 4.50 (# 1155:15 Unique 4.37, 4.43 A) &rst ixpk= 1155, nxpk= 15, iat=1629,1615, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 103 THR HN 104 THR HN 5.50 (# 1156:15 Unique 4.37, 4.37 A) &rst ixpk= 1156, nxpk= 15, iat=1601,1615, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 142 LEU HN 104 THR HN 3.50 (# 1157:15 Unique 2.88, 2.98 A) &rst ixpk= 1157, nxpk= 15, iat=2210,1615, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 104 THR MG2 105 ASN HN 3.50 (# 1158:15 Unique 2.69, 3.91 A) &rst ixpk= 1158, nxpk= 15, iat= -1,1629, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1621,1622,1623, &end # # 73 MET ME 105 ASN HN 4.50 (# 1160:15 Unique 4.83, 5.81 A) &rst ixpk= 1160, nxpk= 15, iat= -1,1629, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1167,1168,1169, &end # # 105 ASN HB- 105 ASN HN 3.50 (# 1161:15 Unique 2.61, 3.31 A) &rst ixpk= 1161, nxpk= 15, iat= -1,1629, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1633,1634, &end # # 73 MET HB+ 105 ASN HN 5.50 (# 1162:15 Unique 3.40, 4.60 A) &rst ixpk= 1162, nxpk= 15, iat= -1,1629, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1160,1161, &end # # 105 ASN HB+ 105 ASN HN 3.50 (# 1163:15 Unique 2.61, 3.31 A) &rst ixpk= 1163, nxpk= 15, iat= -1,1629, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1633,1634, &end # # 104 THR HA 105 ASN HN 2.80 (# 1164:15 Unique 2.44, 2.54 A) &rst ixpk= 1164, nxpk= 15, iat=1617,1629, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 104 THR HB 105 ASN HN 3.50 (# 1165:15 Unique 3.57, 3.64 A) &rst ixpk= 1165, nxpk= 15, iat=1619,1629, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 105 ASN HA 105 ASN HN 3.50 (# 1169:15 Unique 2.94, 2.94 A) &rst ixpk= 1169, nxpk= 15, iat=1631,1629, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 105 ASN HD2- 105 ASN HN 5.50 (# 1170:15 Unique 3.04, 4.87 A) &rst ixpk= 1170, nxpk= 15, iat= -1,1629, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1638,1639, &end # # 106 VAL HN 105 ASN HN 4.50 (# 1172:15 Unique 4.33, 4.45 A) &rst ixpk= 1172, nxpk= 15, iat=1643,1629, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 142 LEU MDY 106 VAL HN 4.50 (# 1174:15 Unique 3.33, 5.15 A) &rst ixpk= 1174, nxpk= 15, iat= -1,1643, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2219,2220,2221,2223,2224,2225, &end # # 140 LEU MDX 106 VAL HN 4.50 (# 1175:15 Unique 5.38, 6.27 A) &rst ixpk= 1175, nxpk= 15, iat= -1,1643, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2186,2187,2188,2190,2191,2192, &end # # 106 VAL MGX 106 VAL HN 2.80 (# 1176:15 Unique 2.21, 4.14 A) &rst ixpk= 1176, nxpk= 15, iat= -1,1643, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1649,1650,1651,1653,1654,1655, &end # # 106 VAL MGY 106 VAL HN 3.50 (# 1177:15 Unique 2.21, 4.14 A) &rst ixpk= 1177, nxpk= 15, iat= -1,1643, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1649,1650,1651,1653,1654,1655, &end # # 0 AMB 15-2:1178 106 VAL HN 5.50 (# 1178:15 Single Ambig) &rst ixpk= 1178, nxpk= 15, iat= -1,1643, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=2162,2163,2214,2215, &end # # 0 AMB 15-2:1180 106 VAL HN 4.50 (# 1180:15 Single Ambig) &rst ixpk= 1180, nxpk= 15, iat= -1,1643, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2217,2184, &end # # 140 LEU HB+ 106 VAL HN 4.50 (# 1181:15 Unique 3.16, 4.13 A) &rst ixpk= 1181, nxpk= 15, iat= -1,1643, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2181,2182, &end # # 106 VAL HB 106 VAL HN 3.50 (# 1182:15 Unique 2.93, 3.31 A) &rst ixpk= 1182, nxpk= 15, iat=1647,1643, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 105 ASN HB- 106 VAL HN 3.50 (# 1183:15 Unique 2.38, 3.24 A) &rst ixpk= 1183, nxpk= 15, iat= -1,1643, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1633,1634, &end # # 105 ASN HB+ 106 VAL HN 3.50 (# 1184:15 Unique 2.38, 3.24 A) &rst ixpk= 1184, nxpk= 15, iat= -1,1643, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1633,1634, &end # # 106 VAL HA 106 VAL HN 3.50 (# 1185:15 Unique 2.85, 2.88 A) &rst ixpk= 1185, nxpk= 15, iat=1645,1643, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 139 LEU HA 106 VAL HN 5.50 (# 1186:15 Unique 4.62, 4.82 A) &rst ixpk= 1186, nxpk= 15, iat=2160,1643, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 141 ASN HA 106 VAL HN 4.50 (# 1187:15 Unique 3.44, 3.79 A) &rst ixpk= 1187, nxpk= 15, iat=2198,1643, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 105 ASN HA 106 VAL HN 2.80 (# 1188:15 Unique 2.15, 2.33 A) &rst ixpk= 1188, nxpk= 15, iat=1631,1643, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 105 ASN HN 106 VAL HN 4.50 (# 1189:15 Unique 4.33, 4.45 A) &rst ixpk= 1189, nxpk= 15, iat=1629,1643, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 140 LEU HN 106 VAL HN 3.50 (# 1190:15 Unique 2.56, 2.71 A) &rst ixpk= 1190, nxpk= 15, iat=2177,1643, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 107 ASN HN 106 VAL HN 4.50 (# 1191:15 Unique 4.00, 4.21 A) &rst ixpk= 1191, nxpk= 15, iat=1659,1643, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 15-2:1193 107 ASN HN 3.50 (# 1193:15 Single Ambig) &rst ixpk= 1193, nxpk= 15, iat= -1,1659, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1649,1650,1651,1653,1654,1655,2167,2168,2169,2171, 2172,2173,2167,2168,2169,2171,2172,2173, &end # # 106 VAL MGY 107 ASN HN 2.80 (# 1194:15 Unique 2.00, 3.94 A) &rst ixpk= 1194, nxpk= 15, iat= -1,1659, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1649,1650,1651,1653,1654,1655, &end # # 0 AMB 15-2:1195 144 TYR HN 2.80 (# 1195:15 Single Ambig) &rst ixpk= 1195, nxpk= 15, iat= -1,2239, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=2233,2234,2235,1607,1608,1609, &end # # 144 TYR HB- 144 TYR HN 2.80 (# 1196:15 Unique 2.30, 2.54 A) &rst ixpk= 1196, nxpk= 15, iat= -1,2239, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=2243,2244, &end # # 107 ASN HB- 107 ASN HN 2.80 (# 1197:15 Unique 2.09, 2.70 A) &rst ixpk= 1197, nxpk= 15, iat= -1,1659, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1663,1664, &end # # 144 TYR HB+ 144 TYR HN 2.80 (# 1198:15 Unique 2.30, 2.54 A) &rst ixpk= 1198, nxpk= 15, iat= -1,2239, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=2243,2244, &end # # 107 ASN HB+ 107 ASN HN 3.50 (# 1199:15 Unique 2.09, 2.70 A) &rst ixpk= 1199, nxpk= 15, iat= -1,1659, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1663,1664, &end # # 144 TYR HA 144 TYR HN 3.50 (# 1200:15 Unique 2.80, 2.82 A) &rst ixpk= 1200, nxpk= 15, iat=2241,2239, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 15-2:1201 107 ASN HN 5.50 (# 1201:15 Single Ambig) &rst ixpk= 1201, nxpk= 15, iat= -1,1659, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1=1709,1710,1675, &end # # 106 VAL HA 107 ASN HN 2.80 (# 1202:15 Unique 2.14, 2.19 A) &rst ixpk= 1202, nxpk= 15, iat=1645,1659, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 107 ASN HA 107 ASN HN 3.50 (# 1203:15 Unique 2.81, 2.85 A) &rst ixpk= 1203, nxpk= 15, iat=1661,1659, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 143 ALA HA 144 TYR HN 2.80 (# 1204:15 Unique 2.23, 2.25 A) &rst ixpk= 1204, nxpk= 15, iat=2231,2239, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 103 THR HA 144 TYR HN 3.50 (# 1205:15 Unique 3.34, 3.44 A) &rst ixpk= 1205, nxpk= 15, iat=1603,2239, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 144 TYR HD 144 TYR HN 4.50 (# 1206:15 Unique 4.27, 4.68 A) &rst ixpk= 1206, nxpk= 15, iat= -1,2239, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2247,2256, &end # # 122 PHE HE 144 TYR HN 3.50 (# 1207:15 Unique 3.31, 5.18 A) &rst ixpk= 1207, nxpk= 15, iat= -1,2239, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1902,1906, &end # # 0 AMB 15-2:1208 107 ASN HN 4.50 (# 1208:15 Single Ambig) &rst ixpk= 1208, nxpk= 15, iat= -1,1659, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1643,1668,1669, &end # # 0 AMB 15-2:1209 108 GLU HN 3.50 (# 1209:15 Single Ambig) &rst ixpk= 1209, nxpk= 15, iat= -1,1673, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2186,2187,2188,2190,2191,2192,2186,2187,2188,2190, 2191,2192, &end # # 0 AMB 15-2:1210 108 GLU HN 3.50 (# 1210:15 Single Ambig) &rst ixpk= 1210, nxpk= 15, iat= -1,1673, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2167,2168,2169,2171,2172,2173,2167,2168,2169,2171, 2172,2173,1649,1650,1651,1653,1654,1655, &end # # 140 LEU HG 108 GLU HN 4.50 (# 1211:15 Unique 2.85, 3.01 A) &rst ixpk= 1211, nxpk= 15, iat=2184,1673, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 15-2:1212 108 GLU HN 4.50 (# 1212:15 Single Ambig) &rst ixpk= 1212, nxpk= 15, iat= -1,1673, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2181,2182,2151,2152, &end # # 108 GLU HB+ 108 GLU HN 2.80 (# 1213:15 Unique 2.07, 2.62 A) &rst ixpk= 1213, nxpk= 15, iat= -1,1673, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1677,1678, &end # # 108 GLU HG- 108 GLU HN 4.50 (# 1214:15 Unique 3.83, 4.03 A) &rst ixpk= 1214, nxpk= 15, iat= -1,1673, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1680,1681, &end # # 108 GLU HG+ 108 GLU HN 4.50 (# 1215:15 Unique 3.83, 4.03 A) &rst ixpk= 1215, nxpk= 15, iat= -1,1673, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1680,1681, &end # # 107 ASN HB- 108 GLU HN 4.50 (# 1216:15 Unique 2.87, 3.91 A) &rst ixpk= 1216, nxpk= 15, iat= -1,1673, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1663,1664, &end # # 107 ASN HB+ 108 GLU HN 5.50 (# 1217:15 Unique 2.87, 3.91 A) &rst ixpk= 1217, nxpk= 15, iat= -1,1673, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1663,1664, &end # # 108 GLU HA 108 GLU HN 3.50 (# 1218:15 Unique 2.76, 2.81 A) &rst ixpk= 1218, nxpk= 15, iat=1675,1673, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 107 ASN HA 108 GLU HN 2.80 (# 1220:15 Unique 2.15, 2.19 A) &rst ixpk= 1220, nxpk= 15, iat=1661,1673, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 139 LEU HA 108 GLU HN 3.50 (# 1221:15 Unique 3.04, 3.20 A) &rst ixpk= 1221, nxpk= 15, iat=2160,1673, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 109 GLN HN 108 GLU HN 4.50 (# 1222:15 Unique 2.44, 2.63 A) &rst ixpk= 1222, nxpk= 15, iat=1688,1673, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 140 LEU HN 108 GLU HN 4.50 (# 1223:15 Unique 4.14, 4.31 A) &rst ixpk= 1223, nxpk= 15, iat=2177,1673, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 108 GLU HB- 108 GLU HN 2.80 (# 1224:15 Unique 2.07, 2.62 A) &rst ixpk= 1224, nxpk= 15, iat= -1,1673, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1677,1678, &end # # 109 GLN HB- 109 GLN HN 2.80 (# 1225:15 Unique 2.26, 3.01 A) &rst ixpk= 1225, nxpk= 15, iat= -1,1688, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1692,1693, &end # # 108 GLU HB- 109 GLN HN 4.50 (# 1226:15 Unique 3.09, 3.45 A) &rst ixpk= 1226, nxpk= 15, iat= -1,1688, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1677,1678, &end # # 109 GLN HB+ 109 GLN HN 3.50 (# 1227:15 Unique 2.26, 3.01 A) &rst ixpk= 1227, nxpk= 15, iat= -1,1688, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1692,1693, &end # # 108 GLU HB+ 109 GLN HN 3.50 (# 1228:15 Unique 3.09, 3.45 A) &rst ixpk= 1228, nxpk= 15, iat= -1,1688, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1677,1678, &end # # 109 GLN HG- 109 GLN HN 2.80 (# 1229:15 Unique 2.03, 3.03 A) &rst ixpk= 1229, nxpk= 15, iat= -1,1688, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1695,1696, &end # # 0 AMB 15-2:1230 109 GLN HN 2.80 (# 1230:15 Single Ambig) &rst ixpk= 1230, nxpk= 15, iat= -1,1688, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1695,1696,1663,1664, &end # # 107 ASN HB+ 109 GLN HN 4.50 (# 1231:15 Unique 2.46, 3.47 A) &rst ixpk= 1231, nxpk= 15, iat= -1,1688, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1663,1664, &end # # 108 GLU HA 109 GLN HN 4.50 (# 1232:15 Unique 3.28, 3.44 A) &rst ixpk= 1232, nxpk= 15, iat=1675,1688, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 109 GLN HA 109 GLN HN 3.50 (# 1233:15 Unique 2.75, 2.79 A) &rst ixpk= 1233, nxpk= 15, iat=1690,1688, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 107 ASN HA 109 GLN HN 4.50 (# 1235:15 Unique 3.57, 3.79 A) &rst ixpk= 1235, nxpk= 15, iat=1661,1688, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 110 ASN HN 109 GLN HN 3.50 (# 1236:15 Unique 2.75, 3.08 A) &rst ixpk= 1236, nxpk= 15, iat=1705,1688, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 108 GLU HN 109 GLN HN 3.50 (# 1237:15 Unique 2.44, 2.63 A) &rst ixpk= 1237, nxpk= 15, iat=1673,1688, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 109 GLN HB- 110 ASN HN 5.50 (# 1238:15 Unique 1.95, 2.84 A) &rst ixpk= 1238, nxpk= 15, iat= -1,1705, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1692,1693, &end # # 0 AMB 15-2:1239 110 ASN HN 5.50 (# 1239:15 Single Ambig) &rst ixpk= 1239, nxpk= 15, iat= -1,1705, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1767,1768,1769,1771,1772,1773,1649,1650,1651,1653, 1654,1655, &end # # 114 VAL MGX 110 ASN HN 4.50 (# 1240:15 Unique 3.82, 6.84 A) &rst ixpk= 1240, nxpk= 15, iat= -1,1705, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1767,1768,1769,1771,1772,1773, &end # # 106 VAL MGY 110 ASN HN 5.50 (# 1241:15 Unique 4.88, 6.67 A) &rst ixpk= 1241, nxpk= 15, iat= -1,1705, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1649,1650,1651,1653,1654,1655, &end # # 113 ALA MB 110 ASN HN 5.50 (# 1242:15 Unique 5.21, 6.31 A) &rst ixpk= 1242, nxpk= 15, iat= -1,1705, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1=1755,1756,1757, &end # # 26 ALA MB 26 ALA HN 2.80 (# 1243:15 Unique 2.07, 2.94 A) &rst ixpk= 1243, nxpk= 15, iat= -1, 415, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 419, 420, 421, &end # # 108 GLU HB- 110 ASN HN 5.50 (# 1244:15 Unique 4.72, 5.92 A) &rst ixpk= 1244, nxpk= 15, iat= -1,1705, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1677,1678, &end # # 110 ASN HB- 110 ASN HN 2.80 (# 1246:15 Unique 2.35, 2.73 A) &rst ixpk= 1246, nxpk= 15, iat= -1,1705, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1709,1710, &end # # 107 ASN HB+ 110 ASN HN 4.50 (# 1247:15 Unique 2.87, 3.82 A) &rst ixpk= 1247, nxpk= 15, iat= -1,1705, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1663,1664, &end # # 110 ASN HB+ 110 ASN HN 2.80 (# 1248:15 Unique 2.35, 2.73 A) &rst ixpk= 1248, nxpk= 15, iat= -1,1705, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1709,1710, &end # # 109 GLN HA 110 ASN HN 3.50 (# 1249:15 Unique 2.96, 3.45 A) &rst ixpk= 1249, nxpk= 15, iat=1690,1705, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 110 ASN HA 110 ASN HN 3.50 (# 1250:15 Unique 2.75, 2.82 A) &rst ixpk= 1250, nxpk= 15, iat=1707,1705, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 30 PHE HE 110 ASN HN 4.50 (# 1251:15 Unique 3.96, 5.92 A) &rst ixpk= 1251, nxpk= 15, iat= -1,1705, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 478, 482, &end # # 30 PHE HD 110 ASN HN 5.50 (# 1252:15 Unique 3.22, 5.36 A) &rst ixpk= 1252, nxpk= 15, iat= -1,1705, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 476, 484, &end # # 0 AMB 15-2:1253 110 ASN HN 4.50 (# 1253:15 Single Ambig) &rst ixpk= 1253, nxpk= 15, iat= -1,1705, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1719,1700,1701, &end # # 109 GLN HN 110 ASN HN 3.50 (# 1254:15 Unique 2.75, 3.08 A) &rst ixpk= 1254, nxpk= 15, iat=1688,1705, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 108 GLU HN 110 ASN HN 5.50 (# 1256:15 Unique 4.53, 5.02 A) &rst ixpk= 1256, nxpk= 15, iat=1673,1705, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 114 VAL MGX 111 GLU HN 5.50 (# 1257:15 Unique 4.21, 6.38 A) &rst ixpk= 1257, nxpk= 15, iat= -1,1719, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1767,1768,1769,1771,1772,1773, &end # # 0 AMB 15-2:1258 111 GLU HN 2.80 (# 1258:15 Single Ambig) &rst ixpk= 1258, nxpk= 15, iat= -1,1719, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1723,1724,1723,1724, &end # # 111 GLU HG- 111 GLU HN 3.50 (# 1259:15 Unique 2.13, 2.95 A) &rst ixpk= 1259, nxpk= 15, iat= -1,1719, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1726,1727, &end # # 111 GLU HG+ 111 GLU HN 2.80 (# 1260:15 Unique 2.13, 2.95 A) &rst ixpk= 1260, nxpk= 15, iat= -1,1719, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1726,1727, &end # # 110 ASN HB+ 111 GLU HN 5.50 (# 1261:15 Unique 3.55, 4.44 A) &rst ixpk= 1261, nxpk= 15, iat= -1,1719, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1709,1710, &end # # 111 GLU HA 111 GLU HN 2.80 (# 1262:15 Unique 2.76, 2.81 A) &rst ixpk= 1262, nxpk= 15, iat=1721,1719, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 110 ASN HA 111 GLU HN 2.80 (# 1263:15 Unique 2.14, 2.23 A) &rst ixpk= 1263, nxpk= 15, iat=1707,1719, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 30 PHE HE 111 GLU HN 4.50 (# 1264:15 Unique 1.96, 4.76 A) &rst ixpk= 1264, nxpk= 15, iat= -1,1719, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 478, 482, &end # # 112 GLN HN 111 GLU HN 3.50 (# 1267:15 Unique 2.25, 2.61 A) &rst ixpk= 1267, nxpk= 15, iat=1734,1719, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 110 ASN HN 111 GLU HN 4.50 (# 1268:15 Unique 3.32, 4.06 A) &rst ixpk= 1268, nxpk= 15, iat=1705,1719, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 15-2:1269 112 GLN HN 2.80 (# 1269:15 Single Ambig) &rst ixpk= 1269, nxpk= 15, iat= -1,1734, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1738,1739,1738,1739,1723,1724, &end # # 0 AMB 15-2:1270 112 GLN HN 5.50 (# 1270:15 Single Ambig) &rst ixpk= 1270, nxpk= 15, iat= -1,1734, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1709,1710,1726,1727, &end # # 112 GLN HG- 112 GLN HN 3.50 (# 1271:15 Unique 2.11, 3.55 A) &rst ixpk= 1271, nxpk= 15, iat= -1,1734, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1741,1742, &end # # 112 GLN HG+ 112 GLN HN 3.50 (# 1272:15 Unique 2.11, 3.55 A) &rst ixpk= 1272, nxpk= 15, iat= -1,1734, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1741,1742, &end # # 112 GLN HA 112 GLN HN 3.50 (# 1273:15 Unique 2.76, 2.80 A) &rst ixpk= 1273, nxpk= 15, iat=1736,1734, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 113 ALA HN 112 GLN HN 3.50 (# 1275:15 Unique 2.48, 2.97 A) &rst ixpk= 1275, nxpk= 15, iat=1751,1734, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 15-2:1276 112 GLN HN 3.50 (# 1276:15 Single Ambig) &rst ixpk= 1276, nxpk= 15, iat= -1,1734, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1719,1746,1747, &end # # 110 ASN HA 112 GLN HN 3.50 (# 1277:15 Unique 3.23, 3.33 A) &rst ixpk= 1277, nxpk= 15, iat=1707,1734, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 15-2:1278 113 ALA HN 5.50 (# 1278:15 Single Ambig) &rst ixpk= 1278, nxpk= 15, iat= -1,1751, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1767,1768,1769,1771,1772,1773,1649,1650,1651,1653, 1654,1655, &end # # 114 VAL MGX 113 ALA HN 4.50 (# 1279:15 Unique 4.26, 6.27 A) &rst ixpk= 1279, nxpk= 15, iat= -1,1751, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1767,1768,1769,1771,1772,1773, &end # # 106 VAL MGY 113 ALA HN 5.50 (# 1280:15 Unique 4.57, 6.15 A) &rst ixpk= 1280, nxpk= 15, iat= -1,1751, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1649,1650,1651,1653,1654,1655, &end # # 27 THR MG2 113 ALA HN 5.50 (# 1281:15 Unique 5.70, 6.81 A) &rst ixpk= 1281, nxpk= 15, iat= -1,1751, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1= 431, 432, 433, &end # # 113 ALA MB 113 ALA HN 2.80 (# 1282:15 Unique 2.08, 2.89 A) &rst ixpk= 1282, nxpk= 15, iat= -1,1751, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1=1755,1756,1757, &end # # 0 AMB 15-2:1283 113 ALA HN 2.80 (# 1283:15 Single Ambig) &rst ixpk= 1283, nxpk= 15, iat= -1,1751, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1738,1739,1738,1739, &end # # 111 GLU HA 113 ALA HN 5.50 (# 1284:15 Unique 4.48, 4.88 A) &rst ixpk= 1284, nxpk= 15, iat=1721,1751, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 113 ALA HA 113 ALA HN 2.80 (# 1285:15 Unique 2.75, 2.76 A) &rst ixpk= 1285, nxpk= 15, iat=1753,1751, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 111 GLU HN 113 ALA HN 5.50 (# 1286:15 Unique 4.00, 4.96 A) &rst ixpk= 1286, nxpk= 15, iat=1719,1751, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 115 GLY HN 113 ALA HN 5.50 (# 1287:15 Unique 4.18, 4.31 A) &rst ixpk= 1287, nxpk= 15, iat=1777,1751, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 114 VAL HN 113 ALA HN 2.80 (# 1288:15 Unique 2.57, 2.78 A) &rst ixpk= 1288, nxpk= 15, iat=1761,1751, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 112 GLN HN 113 ALA HN 3.50 (# 1289:15 Unique 2.48, 2.97 A) &rst ixpk= 1289, nxpk= 15, iat=1734,1751, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 114 VAL MGY 114 VAL HN 2.80 (# 1290:15 Unique 2.02, 3.76 A) &rst ixpk= 1290, nxpk= 15, iat= -1,1761, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1767,1768,1769,1771,1772,1773, &end # # 114 VAL MGX 114 VAL HN 2.80 (# 1291:15 Unique 2.02, 3.76 A) &rst ixpk= 1291, nxpk= 15, iat= -1,1761, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1767,1768,1769,1771,1772,1773, &end # # 106 VAL MGY 114 VAL HN 4.50 (# 1292:15 Unique 2.93, 4.78 A) &rst ixpk= 1292, nxpk= 15, iat= -1,1761, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1649,1650,1651,1653,1654,1655, &end # # 113 ALA MB 114 VAL HN 2.80 (# 1293:15 Unique 2.70, 3.53 A) &rst ixpk= 1293, nxpk= 15, iat= -1,1761, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1=1755,1756,1757, &end # # 114 VAL HB 114 VAL HN 2.80 (# 1296:15 Unique 2.41, 2.54 A) &rst ixpk= 1296, nxpk= 15, iat=1765,1761, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 114 VAL HA 114 VAL HN 3.50 (# 1297:15 Unique 2.79, 2.80 A) &rst ixpk= 1297, nxpk= 15, iat=1763,1761, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 111 GLU HA 114 VAL HN 3.50 (# 1298:15 Unique 3.46, 3.48 A) &rst ixpk= 1298, nxpk= 15, iat=1721,1761, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 113 ALA HA 114 VAL HN 4.50 (# 1299:15 Unique 3.51, 3.51 A) &rst ixpk= 1299, nxpk= 15, iat=1753,1761, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 113 ALA HN 114 VAL HN 2.80 (# 1300:15 Unique 2.57, 2.78 A) &rst ixpk= 1300, nxpk= 15, iat=1751,1761, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 115 GLY HN 114 VAL HN 2.80 (# 1302:15 Unique 2.64, 2.68 A) &rst ixpk= 1302, nxpk= 15, iat=1777,1761, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 15-2:1304 115 GLY HN 3.50 (# 1304:15 Single Ambig) &rst ixpk= 1304, nxpk= 15, iat= -1,1777, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1767,1768,1769,1771,1772,1773,1649,1650,1651,1653, 1654,1655, &end # # 114 VAL MGX 115 GLY HN 3.50 (# 1305:15 Unique 3.51, 4.59 A) &rst ixpk= 1305, nxpk= 15, iat= -1,1777, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1767,1768,1769,1771,1772,1773, &end # # 113 ALA MB 115 GLY HN 5.50 (# 1306:15 Unique 5.02, 5.49 A) &rst ixpk= 1306, nxpk= 15, iat= -1,1777, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1=1755,1756,1757, &end # # 0 AMB 15-2:1307 115 GLY HN 5.50 (# 1307:15 Single Ambig) &rst ixpk= 1307, nxpk= 15, iat= -1,1777, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1835,1836,1857,1858, &end # # 0 AMB 15-2:1308 115 GLY HN 5.50 (# 1308:15 Single Ambig) &rst ixpk= 1308, nxpk= 15, iat= -1,1777, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1829,1830,1829,1830, &end # # 114 VAL HB 115 GLY HN 2.80 (# 1309:15 Unique 2.67, 2.73 A) &rst ixpk= 1309, nxpk= 15, iat=1765,1777, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 114 VAL HA 115 GLY HN 4.50 (# 1310:15 Unique 3.51, 3.52 A) &rst ixpk= 1310, nxpk= 15, iat=1763,1777, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 115 GLY HA- 115 GLY HN 2.80 (# 1311:15 Unique 2.35, 2.64 A) &rst ixpk= 1311, nxpk= 15, iat= -1,1777, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1779,1780, &end # # 115 GLY HA+ 115 GLY HN 2.80 (# 1312:15 Unique 2.35, 2.64 A) &rst ixpk= 1312, nxpk= 15, iat= -1,1777, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1779,1780, &end # # 112 GLN HA 115 GLY HN 3.50 (# 1313:15 Unique 3.55, 3.56 A) &rst ixpk= 1313, nxpk= 15, iat=1736,1777, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 113 ALA HN 115 GLY HN 5.50 (# 1314:15 Unique 4.18, 4.31 A) &rst ixpk= 1314, nxpk= 15, iat=1751,1777, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 116 PHE HN 115 GLY HN 3.50 (# 1315:15 Unique 2.22, 2.27 A) &rst ixpk= 1315, nxpk= 15, iat=1784,1777, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 114 VAL HN 115 GLY HN 2.80 (# 1316:15 Unique 2.64, 2.68 A) &rst ixpk= 1316, nxpk= 15, iat=1761,1777, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 116 PHE HB- 116 PHE HN 2.80 (# 1323:15 Unique 2.43, 2.55 A) &rst ixpk= 1323, nxpk= 15, iat= -1,1784, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1788,1789, &end # # 116 PHE HB+ 116 PHE HN 2.80 (# 1324:15 Unique 2.43, 2.55 A) &rst ixpk= 1324, nxpk= 15, iat= -1,1784, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1788,1789, &end # # 115 GLY HA- 116 PHE HN 3.50 (# 1325:15 Unique 2.92, 3.23 A) &rst ixpk= 1325, nxpk= 15, iat= -1,1784, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1779,1780, &end # # 115 GLY HA+ 116 PHE HN 3.50 (# 1326:15 Unique 2.92, 3.23 A) &rst ixpk= 1326, nxpk= 15, iat= -1,1784, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1779,1780, &end # # 113 ALA HA 116 PHE HN 3.50 (# 1327:15 Unique 3.11, 3.19 A) &rst ixpk= 1327, nxpk= 15, iat=1753,1784, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 116 PHE HA 116 PHE HN 2.80 (# 1328:15 Unique 2.83, 2.84 A) &rst ixpk= 1328, nxpk= 15, iat=1786,1784, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 15-2:1331 116 PHE HN 4.50 (# 1331:15 Single Ambig) &rst ixpk= 1331, nxpk= 15, iat= -1,1784, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1792,1800,1714,1715, &end # # 115 GLY HN 116 PHE HN 2.80 (# 1332:15 Unique 2.22, 2.27 A) &rst ixpk= 1332, nxpk= 15, iat=1777,1784, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 15-2:1333 116 PHE HN 5.50 (# 1333:15 Single Ambig) &rst ixpk= 1333, nxpk= 15, iat= -1,1784, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1761,1825, &end # # 117 TYR HN 116 PHE HN 3.50 (# 1334:15 Unique 2.51, 2.56 A) &rst ixpk= 1334, nxpk= 15, iat=1804,1784, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 142 LEU MDY 117 TYR HN 7.00 (# 1335:15 Unique 4.88, 6.49 A) &rst ixpk= 1335, nxpk= 15, iat= -1,1804, r1= 0.00, r2= 1.80, r3= 9.44, r4=10.19, igr1=2219,2220,2221,2223,2224,2225, &end # # 0 AMB 15-2:1336 117 TYR HN 5.50 (# 1336:15 Single Ambig) &rst ixpk= 1336, nxpk= 15, iat= -1,1804, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1875,1876,1877,1879,1880,1881,1875,1876,1877,1879, 1880,1881, &end # # 0 AMB 15-2:1337 117 TYR HN 4.50 (# 1337:15 Single Ambig) &rst ixpk= 1337, nxpk= 15, iat= -1,1804, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1649,1650,1651,1653,1654,1655,1767,1768,1769,1771, 1772,1773, &end # # 113 ALA MB 117 TYR HN 4.50 (# 1338:15 Unique 4.52, 5.22 A) &rst ixpk= 1338, nxpk= 15, iat= -1,1804, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1755,1756,1757, &end # # 0 AMB 15-2:1339 117 TYR HN 2.80 (# 1339:15 Single Ambig) &rst ixpk= 1339, nxpk= 15, iat= -1,1804, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1808,1809,1808,1809, &end # # 116 PHE HB- 117 TYR HN 2.80 (# 1340:15 Unique 2.58, 3.29 A) &rst ixpk= 1340, nxpk= 15, iat= -1,1804, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1788,1789, &end # # 116 PHE HB+ 117 TYR HN 3.50 (# 1341:15 Unique 2.58, 3.29 A) &rst ixpk= 1341, nxpk= 15, iat= -1,1804, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1788,1789, &end # # 114 VAL HA 117 TYR HN 4.50 (# 1342:15 Unique 4.05, 4.12 A) &rst ixpk= 1342, nxpk= 15, iat=1763,1804, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 113 ALA HA 117 TYR HN 4.50 (# 1343:15 Unique 3.42, 3.50 A) &rst ixpk= 1343, nxpk= 15, iat=1753,1804, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 117 TYR HA 117 TYR HN 2.80 (# 1344:15 Unique 2.81, 2.82 A) &rst ixpk= 1344, nxpk= 15, iat=1806,1804, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 116 PHE HA 117 TYR HN 4.50 (# 1345:15 Unique 3.51, 3.53 A) &rst ixpk= 1345, nxpk= 15, iat=1786,1804, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 117 TYR HD 117 TYR HN 3.50 (# 1346:15 Unique 2.01, 3.57 A) &rst ixpk= 1346, nxpk= 15, iat= -1,1804, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1812,1821, &end # # 116 PHE HD 117 TYR HN 3.50 (# 1347:15 Unique 3.16, 4.53 A) &rst ixpk= 1347, nxpk= 15, iat= -1,1804, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1792,1800, &end # # 116 PHE HN 117 TYR HN 3.50 (# 1348:15 Unique 2.51, 2.56 A) &rst ixpk= 1348, nxpk= 15, iat=1784,1804, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 118 LYS HN 117 TYR HN 2.80 (# 1349:15 Unique 2.63, 2.70 A) &rst ixpk= 1349, nxpk= 15, iat=1825,1804, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 118 LYS HG- 118 LYS HN 4.50 (# 1352:15 Unique 3.51, 4.06 A) &rst ixpk= 1352, nxpk= 15, iat= -1,1825, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1832,1833, &end # # 0 AMB 15-2:1353 118 LYS HN 2.80 (# 1353:15 Single Ambig) &rst ixpk= 1353, nxpk= 15, iat= -1,1825, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1835,1836,1832,1833, &end # # 0 AMB 15-2:1354 118 LYS HN 2.80 (# 1354:15 Single Ambig) &rst ixpk= 1354, nxpk= 15, iat= -1,1825, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1829,1830,1829,1830, &end # # 0 AMB 15-2:1355 118 LYS HN 3.50 (# 1355:15 Single Ambig) &rst ixpk= 1355, nxpk= 15, iat= -1,1825, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1808,1809,1808,1809, &end # # 0 AMB 15-2:1357 118 LYS HN 4.50 (# 1357:15 Single Ambig) &rst ixpk= 1357, nxpk= 15, iat= -1,1825, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1779,1780,1806, &end # # 118 LYS HA 118 LYS HN 3.50 (# 1358:15 Unique 2.75, 2.76 A) &rst ixpk= 1358, nxpk= 15, iat=1827,1825, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 15-2:1359 118 LYS HN 5.50 (# 1359:15 Single Ambig) &rst ixpk= 1359, nxpk= 15, iat= -1,1825, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1784,1869, &end # # 119 LYS HN 118 LYS HN 3.50 (# 1360:15 Unique 2.75, 2.78 A) &rst ixpk= 1360, nxpk= 15, iat=1847,1825, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 117 TYR HN 118 LYS HN 3.50 (# 1361:15 Unique 2.63, 2.70 A) &rst ixpk= 1361, nxpk= 15, iat=1804,1825, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 116 PHE HA 118 LYS HN 5.50 (# 1362:15 Unique 4.54, 4.67 A) &rst ixpk= 1362, nxpk= 15, iat=1786,1825, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 0 AMB 15-2:1363 119 LYS HN 4.50 (# 1363:15 Single Ambig) &rst ixpk= 1363, nxpk= 15, iat= -1,1847, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1875,1876,1877,1879,1880,1881,1875,1876,1877,1879, 1880,1881, &end # # 119 LYS HG- 119 LYS HN 3.50 (# 1364:15 Unique 2.22, 3.53 A) &rst ixpk= 1364, nxpk= 15, iat= -1,1847, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1854,1855, &end # # 0 AMB 15-2:1366 119 LYS HN 3.50 (# 1366:15 Single Ambig) &rst ixpk= 1366, nxpk= 15, iat= -1,1847, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1857,1858,1832,1833,1835,1836, &end # # 0 AMB 15-2:1367 119 LYS HN 2.80 (# 1367:15 Single Ambig) &rst ixpk= 1367, nxpk= 15, iat= -1,1847, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1851,1852,1851,1852, &end # # 119 LYS HA 119 LYS HN 2.80 (# 1368:15 Unique 2.77, 2.77 A) &rst ixpk= 1368, nxpk= 15, iat=1849,1847, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 116 PHE HA 119 LYS HN 4.50 (# 1369:15 Unique 3.61, 3.66 A) &rst ixpk= 1369, nxpk= 15, iat=1786,1847, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 118 LYS HA 119 LYS HN 5.50 (# 1370:15 Unique 3.50, 3.52 A) &rst ixpk= 1370, nxpk= 15, iat=1827,1847, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 120 VAL HN 119 LYS HN 2.80 (# 1371:15 Unique 2.78, 2.79 A) &rst ixpk= 1371, nxpk= 15, iat=1869,1847, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 118 LYS HN 119 LYS HN 3.50 (# 1372:15 Unique 2.75, 2.78 A) &rst ixpk= 1372, nxpk= 15, iat=1825,1847, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 15-2:1373 120 VAL HN 2.80 (# 1373:15 Single Ambig) &rst ixpk= 1373, nxpk= 15, iat= -1,1869, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1875,1876,1877,1879,1880,1881,1875,1876,1877,1879, 1880,1881, &end # # 119 LYS HG- 120 VAL HN 5.50 (# 1374:15 Unique 4.39, 4.81 A) &rst ixpk= 1374, nxpk= 15, iat= -1,1869, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1854,1855, &end # # 0 AMB 15-2:1375 120 VAL HN 5.50 (# 1375:15 Single Ambig) &rst ixpk= 1375, nxpk= 15, iat= -1,1869, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1857,1858,1832,1833,1386,1387, &end # # 0 AMB 15-2:1376 120 VAL HN 2.80 (# 1376:15 Single Ambig) &rst ixpk= 1376, nxpk= 15, iat= -1,1869, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1851,1852,1851,1852, &end # # 120 VAL HB 120 VAL HN 2.80 (# 1377:15 Unique 2.69, 2.70 A) &rst ixpk= 1377, nxpk= 15, iat=1873,1869, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 15-2:1378 120 VAL HN 7.00 (# 1378:15 Single Ambig) &rst ixpk= 1378, nxpk= 15, iat= -1,1869, r1= 0.00, r2= 1.80, r3= 8.82, r4= 9.57, igr1=1808,1809,1808,1809, &end # # 0 AMB 15-2:1379 120 VAL HN 5.50 (# 1379:15 Single Ambig) &rst ixpk= 1379, nxpk= 15, iat= -1,1869, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1887,1888,2278,2279, &end # # 117 TYR HA 120 VAL HN 3.50 (# 1380:15 Unique 3.50, 3.52 A) &rst ixpk= 1380, nxpk= 15, iat=1806,1869, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 119 LYS HA 120 VAL HN 3.50 (# 1381:15 Unique 3.54, 3.54 A) &rst ixpk= 1381, nxpk= 15, iat=1849,1869, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 120 VAL HA 120 VAL HN 2.80 (# 1382:15 Unique 2.82, 2.83 A) &rst ixpk= 1382, nxpk= 15, iat=1871,1869, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 121 GLY HA+ 120 VAL HN 5.50 (# 1383:15 Unique 5.00, 5.13 A) &rst ixpk= 1383, nxpk= 15, iat= -1,1869, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1887,1888, &end # # 118 LYS HA 120 VAL HN 5.50 (# 1384:15 Unique 4.23, 4.27 A) &rst ixpk= 1384, nxpk= 15, iat=1827,1869, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 121 GLY HN 120 VAL HN 2.80 (# 1385:15 Unique 2.57, 2.59 A) &rst ixpk= 1385, nxpk= 15, iat=1885,1869, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 119 LYS HN 120 VAL HN 2.80 (# 1386:15 Unique 2.78, 2.79 A) &rst ixpk= 1386, nxpk= 15, iat=1847,1869, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 118 LYS HN 120 VAL HN 5.50 (# 1387:15 Unique 4.30, 4.41 A) &rst ixpk= 1387, nxpk= 15, iat=1825,1869, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 122 PHE HN 120 VAL HN 4.50 (# 1388:15 Unique 3.67, 3.82 A) &rst ixpk= 1388, nxpk= 15, iat=1892,1869, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 15-2:1389 121 GLY HN 3.50 (# 1389:15 Single Ambig) &rst ixpk= 1389, nxpk= 15, iat= -1,1885, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1875,1876,1877,1879,1880,1881,1875,1876,1877,1879, 1880,1881, &end # # 0 AMB 15-2:1390 121 GLY HN 5.50 (# 1390:15 Single Ambig) &rst ixpk= 1390, nxpk= 15, iat= -1,1885, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1851,1852,1851,1852, &end # # 120 VAL HB 121 GLY HN 4.50 (# 1391:15 Unique 3.06, 3.17 A) &rst ixpk= 1391, nxpk= 15, iat=1873,1885, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 122 PHE HB+ 121 GLY HN 5.50 (# 1392:15 Unique 3.86, 4.71 A) &rst ixpk= 1392, nxpk= 15, iat= -1,1885, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1896,1897, &end # # 121 GLY HA- 121 GLY HN 2.80 (# 1393:15 Unique 2.46, 2.73 A) &rst ixpk= 1393, nxpk= 15, iat= -1,1885, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1887,1888, &end # # 119 LYS HA 121 GLY HN 4.50 (# 1394:15 Unique 3.71, 3.82 A) &rst ixpk= 1394, nxpk= 15, iat=1849,1885, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 120 VAL HA 121 GLY HN 3.50 (# 1395:15 Unique 3.37, 3.41 A) &rst ixpk= 1395, nxpk= 15, iat=1871,1885, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 121 GLY HA+ 121 GLY HN 2.80 (# 1396:15 Unique 2.46, 2.73 A) &rst ixpk= 1396, nxpk= 15, iat= -1,1885, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1887,1888, &end # # 118 LYS HA 121 GLY HN 4.50 (# 1397:15 Unique 3.25, 3.34 A) &rst ixpk= 1397, nxpk= 15, iat=1827,1885, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 120 VAL HN 121 GLY HN 2.80 (# 1398:15 Unique 2.57, 2.59 A) &rst ixpk= 1398, nxpk= 15, iat=1869,1885, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 15-2:1399 121 GLY HN 4.50 (# 1399:15 Single Ambig) &rst ixpk= 1399, nxpk= 15, iat= -1,1885, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1847,2283, &end # # 122 PHE HN 121 GLY HN 2.80 (# 1400:15 Unique 2.16, 2.23 A) &rst ixpk= 1400, nxpk= 15, iat=1892,1885, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 142 LEU MDY 122 PHE HN 5.50 (# 1401:15 Unique 5.48, 7.53 A) &rst ixpk= 1401, nxpk= 15, iat= -1,1892, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=2219,2220,2221,2223,2224,2225, &end # # 0 AMB 15-2:1402 122 PHE HN 4.50 (# 1402:15 Single Ambig) &rst ixpk= 1402, nxpk= 15, iat= -1,1892, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1=1875,1876,1877,1879,1880,1881,1875,1876,1877,1879, 1880,1881,2266,2267,2268,2270,2271,2272, &end # # 0 AMB 15-2:1403 122 PHE HN 5.50 (# 1403:15 Single Ambig) &rst ixpk= 1403, nxpk= 15, iat= -1,1892, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=2214,2215,1919,1920, &end # # 118 LYS HG- 122 PHE HN 5.50 (# 1404:15 Unique 4.84, 5.65 A) &rst ixpk= 1404, nxpk= 15, iat= -1,1892, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1832,1833, &end # # 0 AMB 15-2:1405 122 PHE HN 4.50 (# 1405:15 Single Ambig) &rst ixpk= 1405, nxpk= 15, iat= -1,1892, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=1829,1830,1829,1830,2264, &end # # 0 AMB 15-2:1406 122 PHE HN 4.50 (# 1406:15 Single Ambig) &rst ixpk= 1406, nxpk= 15, iat= -1,1892, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1808,1809,1808,1809, &end # # 122 PHE HB- 122 PHE HN 3.50 (# 1407:15 Unique 2.29, 2.95 A) &rst ixpk= 1407, nxpk= 15, iat= -1,1892, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1896,1897, &end # # 122 PHE HB+ 122 PHE HN 2.80 (# 1408:15 Unique 2.29, 2.95 A) &rst ixpk= 1408, nxpk= 15, iat= -1,1892, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1896,1897, &end # # 144 TYR HA 122 PHE HN 5.50 (# 1409:15 Unique 3.91, 4.04 A) &rst ixpk= 1409, nxpk= 15, iat=2241,1892, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 121 GLY HA- 122 PHE HN 3.50 (# 1410:15 Unique 3.07, 3.26 A) &rst ixpk= 1410, nxpk= 15, iat= -1,1892, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1887,1888, &end # # 0 AMB 15-2:1411 122 PHE HN 5.50 (# 1411:15 Single Ambig) &rst ixpk= 1411, nxpk= 15, iat= -1,1892, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1=1806,2278,2279, &end # # 121 GLY HA+ 122 PHE HN 3.50 (# 1412:15 Unique 3.07, 3.26 A) &rst ixpk= 1412, nxpk= 15, iat= -1,1892, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1887,1888, &end # # 118 LYS HA 122 PHE HN 3.50 (# 1413:15 Unique 3.15, 3.29 A) &rst ixpk= 1413, nxpk= 15, iat=1827,1892, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 122 PHE HA 122 PHE HN 3.50 (# 1414:15 Unique 2.75, 2.76 A) &rst ixpk= 1414, nxpk= 15, iat=1894,1892, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 122 PHE HE 122 PHE HN 4.50 (# 1415:15 Unique 4.66, 5.35 A) &rst ixpk= 1415, nxpk= 15, iat= -1,1892, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1902,1906, &end # # 0 AMB 15-2:1416 122 PHE HN 2.80 (# 1416:15 Single Ambig) &rst ixpk= 1416, nxpk= 15, iat= -1,1892, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1=1885,1900,1908, &end # # 120 VAL HN 122 PHE HN 4.50 (# 1417:15 Unique 3.67, 3.82 A) &rst ixpk= 1417, nxpk= 15, iat=1869,1892, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 123 LYS HN 122 PHE HN 5.50 (# 1418:15 Unique 4.64, 4.65 A) &rst ixpk= 1418, nxpk= 15, iat=1912,1892, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 142 LEU MDX 123 LYS HN 5.50 (# 1419:15 Unique 4.77, 5.68 A) &rst ixpk= 1419, nxpk= 15, iat= -1,1912, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=2219,2220,2221,2223,2224,2225, &end # # 0 AMB 15-2:1420 123 LYS HN 4.50 (# 1420:15 Single Ambig) &rst ixpk= 1420, nxpk= 15, iat= -1,1912, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2266,2267,2268,2270,2271,2272,2266,2267,2268,2270, 2271,2272, &end # # 142 LEU HB- 123 LYS HN 4.50 (# 1421:15 Unique 2.84, 3.21 A) &rst ixpk= 1421, nxpk= 15, iat= -1,1912, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2214,2215, &end # # 0 AMB 15-2:1422 123 LYS HN 3.50 (# 1422:15 Single Ambig) &rst ixpk= 1422, nxpk= 15, iat= -1,1912, r1= 0.00, r2= 1.80, r3= 4.84, r4= 5.59, igr1=2233,2234,2235,1919,1920,1832,1833, &end # # 0 AMB 15-2:1423 123 LYS HN 3.50 (# 1423:15 Single Ambig) &rst ixpk= 1423, nxpk= 15, iat= -1,1912, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1916,1917,1916,1917, &end # # 122 PHE HB- 123 LYS HN 4.50 (# 1424:15 Unique 2.53, 3.25 A) &rst ixpk= 1424, nxpk= 15, iat= -1,1912, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1896,1897, &end # # 122 PHE HB+ 123 LYS HN 4.50 (# 1425:15 Unique 2.53, 3.25 A) &rst ixpk= 1425, nxpk= 15, iat= -1,1912, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1896,1897, &end # # 144 TYR HA 123 LYS HN 4.50 (# 1426:15 Unique 3.97, 4.06 A) &rst ixpk= 1426, nxpk= 15, iat=2241,1912, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 123 LYS HA 123 LYS HN 5.50 (# 1427:15 Unique 2.91, 2.92 A) &rst ixpk= 1427, nxpk= 15, iat=1914,1912, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 122 PHE HA 123 LYS HN 2.80 (# 1428:15 Unique 2.32, 2.35 A) &rst ixpk= 1428, nxpk= 15, iat=1894,1912, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 122 PHE HD 123 LYS HN 4.50 (# 1429:15 Unique 3.11, 4.43 A) &rst ixpk= 1429, nxpk= 15, iat= -1,1912, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1900,1908, &end # # 145 VAL HN 123 LYS HN 5.50 (# 1430:15 Unique 3.65, 3.94 A) &rst ixpk= 1430, nxpk= 15, iat=2260,1912, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 142 LEU MDX 124 VAL HN 4.50 (# 1431:15 Unique 3.91, 5.27 A) &rst ixpk= 1431, nxpk= 15, iat= -1,1934, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2219,2220,2221,2223,2224,2225, &end # # 124 VAL MGY 124 VAL HN 2.80 (# 1433:15 Unique 2.33, 3.76 A) &rst ixpk= 1433, nxpk= 15, iat= -1,1934, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1940,1941,1942,1944,1945,1946, &end # # 124 VAL MGX 124 VAL HN 2.80 (# 1434:15 Unique 2.33, 3.76 A) &rst ixpk= 1434, nxpk= 15, iat= -1,1934, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1940,1941,1942,1944,1945,1946, &end # # 123 LYS HG+ 124 VAL HN 4.50 (# 1435:15 Unique 2.51, 3.58 A) &rst ixpk= 1435, nxpk= 15, iat= -1,1934, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1919,1920, &end # # 0 AMB 15-2:1436 124 VAL HN 4.50 (# 1436:15 Single Ambig) &rst ixpk= 1436, nxpk= 15, iat= -1,1934, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1919,1920,1832,1833, &end # # 123 LYS HD- 124 VAL HN 4.50 (# 1437:15 Unique 3.64, 4.76 A) &rst ixpk= 1437, nxpk= 15, iat= -1,1934, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1922,1923, &end # # 0 AMB 15-2:1438 124 VAL HN 3.50 (# 1438:15 Single Ambig) &rst ixpk= 1438, nxpk= 15, iat= -1,1934, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1916,1917,1916,1917, &end # # 124 VAL HB 124 VAL HN 2.80 (# 1439:15 Unique 2.52, 2.57 A) &rst ixpk= 1439, nxpk= 15, iat=1938,1934, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 124 VAL HA 124 VAL HN 2.80 (# 1440:15 Unique 2.83, 2.84 A) &rst ixpk= 1440, nxpk= 15, iat=1936,1934, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 123 LYS HA 124 VAL HN 2.80 (# 1441:15 Unique 2.14, 2.15 A) &rst ixpk= 1441, nxpk= 15, iat=1914,1934, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 123 LYS HN 124 VAL HN 5.50 (# 1442:15 Unique 4.13, 4.16 A) &rst ixpk= 1442, nxpk= 15, iat=1912,1934, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 125 THR HN 124 VAL HN 5.50 (# 1443:15 Unique 4.31, 4.36 A) &rst ixpk= 1443, nxpk= 15, iat=1950,1934, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 142 LEU MDX 125 THR HN 3.50 (# 1444:15 Unique 3.62, 5.92 A) &rst ixpk= 1444, nxpk= 15, iat= -1,1950, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2219,2220,2221,2223,2224,2225, &end # # 124 VAL MGY 125 THR HN 3.50 (# 1445:15 Unique 2.92, 4.57 A) &rst ixpk= 1445, nxpk= 15, iat= -1,1950, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1940,1941,1942,1944,1945,1946, &end # # 0 AMB 15-2:1446 125 THR HN 2.80 (# 1446:15 Single Ambig) &rst ixpk= 1446, nxpk= 15, iat= -1,1950, r1= 0.00, r2= 1.80, r3= 4.04, r4= 4.79, igr1=1956,1957,1958,1940,1941,1942,1944,1945,1946, &end # # 140 LEU HB- 125 THR HN 5.50 (# 1447:15 Unique 5.75, 6.29 A) &rst ixpk= 1447, nxpk= 15, iat= -1,1950, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=2181,2182, &end # # 124 VAL HB 125 THR HN 4.50 (# 1448:15 Unique 4.20, 4.36 A) &rst ixpk= 1448, nxpk= 15, iat=1938,1950, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 141 ASN HB- 125 THR HN 5.50 (# 1449:15 Unique 3.67, 4.66 A) &rst ixpk= 1449, nxpk= 15, iat= -1,1950, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=2200,2201, &end # # 141 ASN HB+ 125 THR HN 7.00 (# 1450:15 Unique 3.67, 4.66 A) &rst ixpk= 1450, nxpk= 15, iat= -1,1950, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr1=2200,2201, &end # # 125 THR HB 125 THR HN 4.50 (# 1451:15 Unique 3.70, 3.78 A) &rst ixpk= 1451, nxpk= 15, iat=1954,1950, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 142 LEU HA 125 THR HN 2.80 (# 1452:15 Unique 2.66, 2.75 A) &rst ixpk= 1452, nxpk= 15, iat=2212,1950, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 126 GLY HN 125 THR HN 2.80 (# 1453:15 Unique 1.87, 2.01 A) &rst ixpk= 1453, nxpk= 15, iat=1964,1950, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 124 VAL HN 125 THR HN 5.50 (# 1454:15 Unique 4.31, 4.36 A) &rst ixpk= 1454, nxpk= 15, iat=1934,1950, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 143 ALA HN 125 THR HN 5.50 (# 1455:15 Unique 3.68, 3.83 A) &rst ixpk= 1455, nxpk= 15, iat=2229,1950, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 125 THR HA 125 THR HN 2.80 (# 1456:15 Unique 2.92, 2.94 A) &rst ixpk= 1456, nxpk= 15, iat=1952,1950, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 124 VAL HA 125 THR HN 2.80 (# 1457:15 Unique 2.14, 2.16 A) &rst ixpk= 1457, nxpk= 15, iat=1936,1950, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 124 VAL MGY 126 GLY HN 3.50 (# 1458:15 Unique 2.88, 4.92 A) &rst ixpk= 1458, nxpk= 15, iat= -1,1964, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1940,1941,1942,1944,1945,1946, &end # # 0 AMB 15-2:1459 125 THR HN 4.50 (# 1459:15 Single Ambig) &rst ixpk= 1459, nxpk= 15, iat= -1,1950, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2233,2234,2235,1607,1608,1609, &end # # 0 AMB 15-2:1460 126 GLY HN 2.80 (# 1460:15 Single Ambig) &rst ixpk= 1460, nxpk= 15, iat= -1,1964, r1= 0.00, r2= 1.80, r3= 4.04, r4= 4.79, igr1=1940,1941,1942,1944,1945,1946,1956,1957,1958, &end # # 141 ASN HB- 126 GLY HN 2.80 (# 1461:15 Unique 2.87, 3.53 A) &rst ixpk= 1461, nxpk= 15, iat= -1,1964, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=2200,2201, &end # # 124 VAL HB 126 GLY HN 5.50 (# 1462:15 Unique 4.82, 5.17 A) &rst ixpk= 1462, nxpk= 15, iat=1938,1964, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 141 ASN HB+ 126 GLY HN 3.50 (# 1463:15 Unique 2.87, 3.53 A) &rst ixpk= 1463, nxpk= 15, iat= -1,1964, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2200,2201, &end # # 126 GLY HA- 126 GLY HN 2.80 (# 1464:15 Unique 2.51, 2.75 A) &rst ixpk= 1464, nxpk= 15, iat= -1,1964, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1966,1967, &end # # 126 GLY HA+ 126 GLY HN 2.80 (# 1465:15 Unique 2.51, 2.75 A) &rst ixpk= 1465, nxpk= 15, iat= -1,1964, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1966,1967, &end # # 125 THR HB 126 GLY HN 4.50 (# 1466:15 Unique 4.06, 4.19 A) &rst ixpk= 1466, nxpk= 15, iat=1954,1964, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 125 THR HA 126 GLY HN 3.50 (# 1467:15 Unique 3.13, 3.41 A) &rst ixpk= 1467, nxpk= 15, iat=1952,1964, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 124 VAL HA 126 GLY HN 3.50 (# 1468:15 Unique 3.35, 3.45 A) &rst ixpk= 1468, nxpk= 15, iat=1936,1964, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 140 LEU HA 126 GLY HN 5.50 (# 1469:15 Unique 5.05, 5.21 A) &rst ixpk= 1469, nxpk= 15, iat=2179,1964, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 0 AMB 15-2:1470 126 GLY HN 5.50 (# 1470:15 Single Ambig) &rst ixpk= 1470, nxpk= 15, iat= -1,1964, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1973,2198, &end # # 142 LEU HA 126 GLY HN 5.50 (# 1471:15 Unique 4.07, 4.17 A) &rst ixpk= 1471, nxpk= 15, iat=2212,1964, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 127 ARG HN 126 GLY HN 4.50 (# 1472:15 Unique 3.38, 4.35 A) &rst ixpk= 1472, nxpk= 15, iat=1971,1964, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 141 ASN HN 126 GLY HN 3.50 (# 1473:15 Unique 3.19, 3.32 A) &rst ixpk= 1473, nxpk= 15, iat=2196,1964, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 125 THR HN 126 GLY HN 2.80 (# 1474:15 Unique 1.87, 2.01 A) &rst ixpk= 1474, nxpk= 15, iat=1950,1964, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 127 ARG HG- 127 ARG HN 3.50 (# 1476:15 Unique 2.99, 3.56 A) &rst ixpk= 1476, nxpk= 15, iat= -1,1971, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1978,1979, &end # # 127 ARG HG+ 127 ARG HN 3.50 (# 1477:15 Unique 2.99, 3.56 A) &rst ixpk= 1477, nxpk= 15, iat= -1,1971, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1978,1979, &end # # 127 ARG HB- 127 ARG HN 3.50 (# 1478:15 Unique 2.19, 3.44 A) &rst ixpk= 1478, nxpk= 15, iat= -1,1971, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1975,1976, &end # # 127 ARG HB+ 127 ARG HN 3.50 (# 1479:15 Unique 2.19, 3.44 A) &rst ixpk= 1479, nxpk= 15, iat= -1,1971, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1975,1976, &end # # 126 GLY HA- 127 ARG HN 2.80 (# 1480:15 Unique 2.24, 2.63 A) &rst ixpk= 1480, nxpk= 15, iat= -1,1971, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1966,1967, &end # # 126 GLY HA+ 127 ARG HN 2.80 (# 1481:15 Unique 2.24, 2.63 A) &rst ixpk= 1481, nxpk= 15, iat= -1,1971, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1966,1967, &end # # 140 LEU HA 127 ARG HN 5.50 (# 1483:15 Unique 4.71, 4.82 A) &rst ixpk= 1483, nxpk= 15, iat=2179,1971, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 127 ARG HA 127 ARG HN 3.50 (# 1484:15 Unique 2.89, 2.90 A) &rst ixpk= 1484, nxpk= 15, iat=1973,1971, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 126 GLY HN 127 ARG HN 4.50 (# 1485:15 Unique 3.38, 4.35 A) &rst ixpk= 1485, nxpk= 15, iat=1964,1971, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 141 ASN HN 127 ARG HN 5.50 (# 1486:15 Unique 4.39, 4.51 A) &rst ixpk= 1486, nxpk= 15, iat=2196,1971, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 0 AMB 15-2:1488 128 SER HN 3.50 (# 1488:15 Single Ambig) &rst ixpk= 1488, nxpk= 15, iat= -1,1995, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2186,2187,2188,2190,2191,2192,2186,2187,2188,2190, 2191,2192, &end # # 127 ARG HG- 128 SER HN 2.80 (# 1489:15 Unique 2.88, 3.49 A) &rst ixpk= 1489, nxpk= 15, iat= -1,1995, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1978,1979, &end # # 127 ARG HG+ 128 SER HN 2.80 (# 1490:15 Unique 2.88, 3.49 A) &rst ixpk= 1490, nxpk= 15, iat= -1,1995, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1978,1979, &end # # 127 ARG HB- 128 SER HN 3.50 (# 1491:15 Unique 2.80, 3.44 A) &rst ixpk= 1491, nxpk= 15, iat= -1,1995, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1975,1976, &end # # 127 ARG HB+ 128 SER HN 2.80 (# 1492:15 Unique 2.80, 3.44 A) &rst ixpk= 1492, nxpk= 15, iat= -1,1995, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1975,1976, &end # # 128 SER HB- 128 SER HN 3.50 (# 1493:15 Unique 2.35, 2.94 A) &rst ixpk= 1493, nxpk= 15, iat= -1,1995, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1999,2000, &end # # 128 SER HB+ 128 SER HN 3.50 (# 1494:15 Unique 2.35, 2.94 A) &rst ixpk= 1494, nxpk= 15, iat= -1,1995, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1999,2000, &end # # 128 SER HA 128 SER HN 3.50 (# 1495:15 Unique 2.94, 2.95 A) &rst ixpk= 1495, nxpk= 15, iat=1997,1995, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 140 LEU HA 128 SER HN 3.50 (# 1496:15 Unique 3.45, 3.54 A) &rst ixpk= 1496, nxpk= 15, iat=2179,1995, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 127 ARG HA 128 SER HN 2.80 (# 1497:15 Unique 2.32, 2.35 A) &rst ixpk= 1497, nxpk= 15, iat=1973,1995, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 139 LEU HN 128 SER HN 3.50 (# 1498:15 Unique 3.42, 3.50 A) &rst ixpk= 1498, nxpk= 15, iat=2158,1995, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 129 GLU HN 128 SER HN 5.50 (# 1499:15 Unique 4.47, 4.49 A) &rst ixpk= 1499, nxpk= 15, iat=2006,1995, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 130 VAL MGY 129 GLU HN 5.50 (# 1500:15 Unique 3.71, 5.44 A) &rst ixpk= 1500, nxpk= 15, iat= -1,2006, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=2027,2028,2029,2031,2032,2033, &end # # 130 VAL MGX 129 GLU HN 4.50 (# 1501:15 Unique 3.71, 5.44 A) &rst ixpk= 1501, nxpk= 15, iat= -1,2006, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2027,2028,2029,2031,2032,2033, &end # # 129 GLU HB- 129 GLU HN 2.80 (# 1502:15 Unique 2.41, 3.08 A) &rst ixpk= 1502, nxpk= 15, iat= -1,2006, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=2010,2011, &end # # 129 GLU HB+ 129 GLU HN 2.80 (# 1503:15 Unique 2.41, 3.08 A) &rst ixpk= 1503, nxpk= 15, iat= -1,2006, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=2010,2011, &end # # 129 GLU HG- 129 GLU HN 2.80 (# 1504:15 Unique 2.32, 3.03 A) &rst ixpk= 1504, nxpk= 15, iat= -1,2006, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=2013,2014, &end # # 129 GLU HG+ 129 GLU HN 3.50 (# 1505:15 Unique 2.32, 3.03 A) &rst ixpk= 1505, nxpk= 15, iat= -1,2006, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2013,2014, &end # # 128 SER HB- 129 GLU HN 4.50 (# 1506:15 Unique 2.47, 3.28 A) &rst ixpk= 1506, nxpk= 15, iat= -1,2006, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1999,2000, &end # # 128 SER HB+ 129 GLU HN 3.50 (# 1507:15 Unique 2.47, 3.28 A) &rst ixpk= 1507, nxpk= 15, iat= -1,2006, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1999,2000, &end # # 129 GLU HA 129 GLU HN 3.50 (# 1508:15 Unique 2.91, 2.92 A) &rst ixpk= 1508, nxpk= 15, iat=2008,2006, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 128 SER HA 129 GLU HN 2.80 (# 1511:15 Unique 2.34, 2.41 A) &rst ixpk= 1511, nxpk= 15, iat=1997,2006, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 130 VAL HN 129 GLU HN 2.80 (# 1512:15 Unique 2.19, 2.28 A) &rst ixpk= 1512, nxpk= 15, iat=2021,2006, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 128 SER HN 129 GLU HN 4.50 (# 1513:15 Unique 4.47, 4.49 A) &rst ixpk= 1513, nxpk= 15, iat=1995,2006, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 130 VAL MGY 130 VAL HN 3.50 (# 1514:15 Unique 1.99, 3.55 A) &rst ixpk= 1514, nxpk= 15, iat= -1,2021, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2027,2028,2029,2031,2032,2033, &end # # 130 VAL MGX 130 VAL HN 2.80 (# 1515:15 Unique 1.99, 3.55 A) &rst ixpk= 1515, nxpk= 15, iat= -1,2021, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=2027,2028,2029,2031,2032,2033, &end # # 130 VAL HB 130 VAL HN 4.50 (# 1516:15 Unique 3.60, 3.61 A) &rst ixpk= 1516, nxpk= 15, iat=2025,2021, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 129 GLU HB- 130 VAL HN 3.50 (# 1517:15 Unique 2.45, 3.13 A) &rst ixpk= 1517, nxpk= 15, iat= -1,2021, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2010,2011, &end # # 129 GLU HB+ 130 VAL HN 4.50 (# 1518:15 Unique 2.45, 3.13 A) &rst ixpk= 1518, nxpk= 15, iat= -1,2021, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2010,2011, &end # # 138 PRO HB+ 130 VAL HN 4.50 (# 1519:15 Unique 2.66, 3.43 A) &rst ixpk= 1519, nxpk= 15, iat= -1,2021, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2151,2152, &end # # 128 SER HB- 130 VAL HN 4.50 (# 1520:15 Unique 2.90, 3.85 A) &rst ixpk= 1520, nxpk= 15, iat= -1,2021, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1999,2000, &end # # 128 SER HB+ 130 VAL HN 3.50 (# 1521:15 Unique 2.90, 3.85 A) &rst ixpk= 1521, nxpk= 15, iat= -1,2021, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1999,2000, &end # # 0 AMB 15-2:1522 130 VAL HN 3.50 (# 1522:15 Single Ambig) &rst ixpk= 1522, nxpk= 15, iat= -1,2021, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2008,2154, &end # # 131 ASP HA 130 VAL HN 5.50 (# 1523:15 Unique 5.04, 5.09 A) &rst ixpk= 1523, nxpk= 15, iat=2039,2021, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 0 AMB 15-2:1524 130 VAL HN 2.80 (# 1524:15 Single Ambig) &rst ixpk= 1524, nxpk= 15, iat= -1,2021, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=2023,1997, &end # # 129 GLU HN 130 VAL HN 2.80 (# 1525:15 Unique 2.19, 2.28 A) &rst ixpk= 1525, nxpk= 15, iat=2006,2021, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 130 VAL MGY 131 ASP HN 2.80 (# 1526:15 Unique 3.07, 4.22 A) &rst ixpk= 1526, nxpk= 15, iat= -1,2037, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=2027,2028,2029,2031,2032,2033, &end # # 135 LYS HG+ 131 ASP HN 4.50 (# 1527:15 Unique 2.87, 3.75 A) &rst ixpk= 1527, nxpk= 15, iat= -1,2037, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2094,2095, &end # # 130 VAL MGX 131 ASP HN 2.80 (# 1528:15 Unique 3.07, 4.22 A) &rst ixpk= 1528, nxpk= 15, iat= -1,2037, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=2027,2028,2029,2031,2032,2033, &end # # 131 ASP HB+ 131 ASP HN 3.50 (# 1530:15 Unique 2.27, 2.56 A) &rst ixpk= 1530, nxpk= 15, iat= -1,2037, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2041,2042, &end # # 131 ASP HB- 131 ASP HN 2.80 (# 1531:15 Unique 2.27, 2.56 A) &rst ixpk= 1531, nxpk= 15, iat= -1,2037, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=2041,2042, &end # # 134 GLY HA+ 131 ASP HN 5.50 (# 1532:15 Unique 4.38, 5.16 A) &rst ixpk= 1532, nxpk= 15, iat= -1,2037, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=2082,2083, &end # # 0 AMB 15-2:1533 131 ASP HN 2.80 (# 1533:15 Single Ambig) &rst ixpk= 1533, nxpk= 15, iat= -1,2037, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=2039,2119, &end # # 130 VAL HA 131 ASP HN 2.80 (# 1534:15 Unique 2.45, 2.48 A) &rst ixpk= 1534, nxpk= 15, iat=2023,2037, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 130 VAL HN 131 ASP HN 5.50 (# 1535:15 Unique 4.44, 4.45 A) &rst ixpk= 1535, nxpk= 15, iat=2021,2037, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 0 AMB 15-2:1536 131 ASP HN 5.50 (# 1536:15 Single Ambig) &rst ixpk= 1536, nxpk= 15, iat= -1,2037, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=2080,2061, &end # # 0 AMB 15-2:1537 131 ASP HN 3.50 (# 1537:15 Single Ambig) &rst ixpk= 1537, nxpk= 15, iat= -1,2037, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2123,2049, &end # # 130 VAL HB 131 ASP HN 2.80 (# 1538:15 Unique 2.18, 2.30 A) &rst ixpk= 1538, nxpk= 15, iat=2025,2037, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 135 LYS HG- 132 ASP HN 3.50 (# 1539:15 Unique 2.90, 3.61 A) &rst ixpk= 1539, nxpk= 15, iat= -1,2049, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2094,2095, &end # # 0 AMB 15-2:1540 132 ASP HN 2.80 (# 1540:15 Single Ambig) &rst ixpk= 1540, nxpk= 15, iat= -1,2049, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1=2094,2095,2070,2071,2072,2074,2075,2076, &end # # 132 ASP HB- 132 ASP HN 2.80 (# 1542:15 Unique 2.88, 3.29 A) &rst ixpk= 1542, nxpk= 15, iat= -1,2049, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=2053,2054, &end # # 0 AMB 15-2:1543 132 ASP HN 2.80 (# 1543:15 Single Ambig) &rst ixpk= 1543, nxpk= 15, iat= -1,2049, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=2053,2054,2100,2101, &end # # 131 ASP HB- 132 ASP HN 2.80 (# 1544:15 Unique 1.90, 2.72 A) &rst ixpk= 1544, nxpk= 15, iat= -1,2049, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=2041,2042, &end # # 131 ASP HB+ 132 ASP HN 2.80 (# 1545:15 Unique 1.90, 2.72 A) &rst ixpk= 1545, nxpk= 15, iat= -1,2049, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=2041,2042, &end # # 132 ASP HA 132 ASP HN 2.80 (# 1546:15 Unique 2.86, 2.87 A) &rst ixpk= 1546, nxpk= 15, iat=2051,2049, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 131 ASP HA 132 ASP HN 3.50 (# 1547:15 Unique 3.55, 3.56 A) &rst ixpk= 1547, nxpk= 15, iat=2039,2049, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 15-2:1548 132 ASP HN 2.80 (# 1548:15 Single Ambig) &rst ixpk= 1548, nxpk= 15, iat= -1,2049, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=2061,2080, &end # # 131 ASP HN 132 ASP HN 5.50 (# 1550:15 Unique 2.83, 2.93 A) &rst ixpk= 1550, nxpk= 15, iat=2037,2049, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 0 AMB 15-2:1551 133 LEU HN 2.80 (# 1551:15 Single Ambig) &rst ixpk= 1551, nxpk= 15, iat= -1,2061, r1= 0.00, r2= 1.80, r3= 4.11, r4= 4.86, igr1=2094,2095,2094,2095,2070,2071,2072,2074,2075,2076, &end # # 133 LEU MDX 133 LEU HN 4.50 (# 1552:15 Unique 2.64, 4.20 A) &rst ixpk= 1552, nxpk= 15, iat= -1,2061, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2070,2071,2072,2074,2075,2076, &end # # 133 LEU HG 133 LEU HN 2.80 (# 1553:15 Unique 2.09, 2.20 A) &rst ixpk= 1553, nxpk= 15, iat=2068,2061, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 15-2:1554 0 AMB 15-1:1554 2.80 (# 1554:15 Double Ambig) &rst ixpk= 1554, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=2065,2066, 260, igr2=2061, 272, &end # # 133 LEU HB+ 133 LEU HN 2.80 (# 1555:15 Unique 2.56, 3.12 A) &rst ixpk= 1555, nxpk= 15, iat= -1,2061, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=2065,2066, &end # # 0 AMB 15-2:1556 133 LEU HN 3.50 (# 1556:15 Single Ambig) &rst ixpk= 1556, nxpk= 15, iat= -1,2061, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2053,2054,2100,2101,2100,2101, &end # # 132 ASP HB- 133 LEU HN 3.50 (# 1557:15 Unique 2.40, 3.08 A) &rst ixpk= 1557, nxpk= 15, iat= -1,2061, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2053,2054, &end # # 134 GLY HA- 133 LEU HN 4.50 (# 1558:15 Unique 4.91, 5.06 A) &rst ixpk= 1558, nxpk= 15, iat= -1,2061, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2082,2083, &end # # 131 ASP HB+ 133 LEU HN 4.50 (# 1559:15 Unique 3.10, 4.18 A) &rst ixpk= 1559, nxpk= 15, iat= -1,2061, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2041,2042, &end # # 132 ASP HA 133 LEU HN 4.50 (# 1560:15 Unique 3.53, 3.56 A) &rst ixpk= 1560, nxpk= 15, iat=2051,2061, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 133 LEU HA 133 LEU HN 2.80 (# 1561:15 Unique 2.85, 2.88 A) &rst ixpk= 1561, nxpk= 15, iat=2063,2061, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 132 ASP HN 133 LEU HN 2.80 (# 1562:15 Unique 1.92, 2.14 A) &rst ixpk= 1562, nxpk= 15, iat=2049,2061, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 135 LYS HN 133 LEU HN 3.50 (# 1563:15 Unique 3.22, 3.40 A) &rst ixpk= 1563, nxpk= 15, iat=2087,2061, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 130 VAL MGY 134 GLY HN 5.50 (# 1564:15 Unique 3.94, 5.00 A) &rst ixpk= 1564, nxpk= 15, iat= -1,2080, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=2027,2028,2029,2031,2032,2033, &end # # 0 AMB 15-2:1565 134 GLY HN 4.50 (# 1565:15 Single Ambig) &rst ixpk= 1565, nxpk= 15, iat= -1,2080, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2094,2095,2094,2095, &end # # 130 VAL MGX 134 GLY HN 3.50 (# 1566:15 Unique 3.94, 5.00 A) &rst ixpk= 1566, nxpk= 15, iat= -1,2080, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2027,2028,2029,2031,2032,2033, &end # # 133 LEU HG 134 GLY HN 5.50 (# 1567:15 Unique 4.39, 4.48 A) &rst ixpk= 1567, nxpk= 15, iat=2068,2080, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 0 AMB 15-2:1568 134 GLY HN 3.50 (# 1568:15 Single Ambig) &rst ixpk= 1568, nxpk= 15, iat= -1,2080, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2025,2065,2066, &end # # 133 LEU HB+ 134 GLY HN 4.50 (# 1569:15 Unique 3.37, 3.96 A) &rst ixpk= 1569, nxpk= 15, iat= -1,2080, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2065,2066, &end # # 135 LYS HB+ 134 GLY HN 5.50 (# 1570:15 Unique 4.62, 5.33 A) &rst ixpk= 1570, nxpk= 15, iat= -1,2080, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=2091,2092, &end # # 134 GLY HA- 134 GLY HN 2.80 (# 1571:15 Unique 2.31, 2.66 A) &rst ixpk= 1571, nxpk= 15, iat= -1,2080, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=2082,2083, &end # # 134 GLY HA+ 134 GLY HN 2.80 (# 1572:15 Unique 2.31, 2.66 A) &rst ixpk= 1572, nxpk= 15, iat= -1,2080, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=2082,2083, &end # # 0 AMB 15-2:1573 134 GLY HN 4.50 (# 1573:15 Single Ambig) &rst ixpk= 1573, nxpk= 15, iat= -1,2080, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2051,2089, &end # # 133 LEU HA 134 GLY HN 3.50 (# 1574:15 Unique 2.92, 3.23 A) &rst ixpk= 1574, nxpk= 15, iat=2063,2080, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 132 ASP HN 134 GLY HN 4.50 (# 1575:15 Unique 2.35, 2.50 A) &rst ixpk= 1575, nxpk= 15, iat=2049,2080, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 135 LYS HN 134 GLY HN 2.80 (# 1576:15 Unique 2.08, 2.21 A) &rst ixpk= 1576, nxpk= 15, iat=2087,2080, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 15-2:1577 135 LYS HN 2.80 (# 1577:15 Single Ambig) &rst ixpk= 1577, nxpk= 15, iat= -1,2087, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=2094,2095,2094,2095, &end # # 135 LYS HD- 135 LYS HN 5.50 (# 1578:15 Unique 2.84, 4.08 A) &rst ixpk= 1578, nxpk= 15, iat= -1,2087, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=2097,2098, &end # # 135 LYS HD+ 135 LYS HN 5.50 (# 1579:15 Unique 2.84, 4.08 A) &rst ixpk= 1579, nxpk= 15, iat= -1,2087, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=2097,2098, &end # # 135 LYS HB- 135 LYS HN 4.50 (# 1580:15 Unique 2.69, 3.23 A) &rst ixpk= 1580, nxpk= 15, iat= -1,2087, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2091,2092, &end # # 0 AMB 15-2:1581 135 LYS HN 4.50 (# 1581:15 Single Ambig) &rst ixpk= 1581, nxpk= 15, iat= -1,2087, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2025,2065,2066, &end # # 135 LYS HB+ 135 LYS HN 3.50 (# 1582:15 Unique 2.69, 3.23 A) &rst ixpk= 1582, nxpk= 15, iat= -1,2087, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2091,2092, &end # # 134 GLY HA- 135 LYS HN 4.50 (# 1583:15 Unique 2.94, 3.26 A) &rst ixpk= 1583, nxpk= 15, iat= -1,2087, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2082,2083, &end # # 134 GLY HA+ 135 LYS HN 5.50 (# 1584:15 Unique 2.94, 3.26 A) &rst ixpk= 1584, nxpk= 15, iat= -1,2087, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=2082,2083, &end # # 135 LYS HA 135 LYS HN 4.50 (# 1585:15 Unique 2.88, 2.91 A) &rst ixpk= 1585, nxpk= 15, iat=2089,2087, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 134 GLY HN 135 LYS HN 2.80 (# 1586:15 Unique 2.08, 2.21 A) &rst ixpk= 1586, nxpk= 15, iat=2080,2087, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 130 VAL MGY 137 TYR HN 4.50 (# 1587:15 Unique 3.46, 5.43 A) &rst ixpk= 1587, nxpk= 15, iat= -1,2123, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2027,2028,2029,2031,2032,2033, &end # # 130 VAL MGX 137 TYR HN 5.50 (# 1588:15 Unique 3.46, 5.43 A) &rst ixpk= 1588, nxpk= 15, iat= -1,2123, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=2027,2028,2029,2031,2032,2033, &end # # 136 PRO HG+ 137 TYR HN 5.50 (# 1589:15 Unique 4.82, 5.31 A) &rst ixpk= 1589, nxpk= 15, iat= -1,2123, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=2113,2114, &end # # 130 VAL HB 137 TYR HN 4.50 (# 1590:15 Unique 4.34, 4.43 A) &rst ixpk= 1590, nxpk= 15, iat=2025,2123, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 15-2:1591 137 TYR HN 4.50 (# 1591:15 Single Ambig) &rst ixpk= 1591, nxpk= 15, iat= -1,2123, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2116,2117,2151,2152, &end # # 0 AMB 15-2:1592 137 TYR HN 2.80 (# 1592:15 Single Ambig) &rst ixpk= 1592, nxpk= 15, iat= -1,2123, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=2127,2128,2127,2128, &end # # 0 AMB 15-2:1593 137 TYR HN 4.50 (# 1593:15 Single Ambig) &rst ixpk= 1593, nxpk= 15, iat= -1,2123, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2145,2146,2041,2042, &end # # 0 AMB 15-2:1594 137 TYR HN 3.50 (# 1594:15 Single Ambig) &rst ixpk= 1594, nxpk= 15, iat= -1,2123, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2145,2146,2041,2042, &end # # 136 PRO HA 137 TYR HN 2.80 (# 1595:15 Unique 2.35, 2.46 A) &rst ixpk= 1595, nxpk= 15, iat=2119,2123, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 130 VAL HA 137 TYR HN 2.80 (# 1596:15 Unique 2.75, 2.82 A) &rst ixpk= 1596, nxpk= 15, iat=2023,2123, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 137 TYR HA 137 TYR HN 3.50 (# 1597:15 Unique 2.82, 2.85 A) &rst ixpk= 1597, nxpk= 15, iat=2125,2123, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 137 TYR HE 137 TYR HN 7.00 (# 1598:15 Unique 6.59, 6.92 A) &rst ixpk= 1598, nxpk= 15, iat= -1,2123, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr1=2133,2138, &end # # 130 VAL HN 137 TYR HN 5.50 (# 1599:15 Unique 5.58, 5.61 A) &rst ixpk= 1599, nxpk= 15, iat=2021,2123, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 137 TYR HD 137 TYR HN 4.50 (# 1600:15 Unique 4.62, 4.87 A) &rst ixpk= 1600, nxpk= 15, iat= -1,2123, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2131,2140, &end # # 131 ASP HN 137 TYR HN 2.80 (# 1601:15 Unique 2.47, 2.69 A) &rst ixpk= 1601, nxpk= 15, iat=2037,2123, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 15-2:1602 137 TYR HN 7.00 (# 1602:15 Single Ambig) &rst ixpk= 1602, nxpk= 15, iat= -1,2123, r1= 0.00, r2= 1.80, r3= 8.82, r4= 9.57, igr1=2116,2117,2148,2149, &end # # 138 PRO HA 137 TYR HN 7.00 (# 1603:15 Unique 4.06, 4.10 A) &rst ixpk= 1603, nxpk= 15, iat=2154,2123, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 0 AMB 15-2:1604 139 LEU HN 3.50 (# 1604:15 Single Ambig) &rst ixpk= 1604, nxpk= 15, iat= -1,2158, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2167,2168,2169,2171,2172,2173,2167,2168,2169,2171, 2172,2173, &end # # 0 AMB 15-2:1605 139 LEU HN 3.50 (# 1605:15 Single Ambig) &rst ixpk= 1605, nxpk= 15, iat= -1,2158, r1= 0.00, r2= 1.80, r3= 5.37, r4= 6.12, igr1=2186,2187,2188,2190,2191,2192,2186,2187,2188,2190, 2191,2192,2165, &end # # 139 LEU HB- 139 LEU HN 3.50 (# 1606:15 Unique 2.58, 2.90 A) &rst ixpk= 1606, nxpk= 15, iat= -1,2158, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2162,2163, &end # # 139 LEU HB+ 139 LEU HN 2.80 (# 1607:15 Unique 2.58, 2.90 A) &rst ixpk= 1607, nxpk= 15, iat= -1,2158, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=2162,2163, &end # # 138 PRO HB- 139 LEU HN 2.80 (# 1608:15 Unique 1.95, 2.60 A) &rst ixpk= 1608, nxpk= 15, iat= -1,2158, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=2151,2152, &end # # 0 AMB 15-2:1609 139 LEU HN 4.50 (# 1609:15 Single Ambig) &rst ixpk= 1609, nxpk= 15, iat= -1,2158, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2148,2149,1677,1678, &end # # 138 PRO HB+ 139 LEU HN 3.50 (# 1610:15 Unique 1.95, 2.60 A) &rst ixpk= 1610, nxpk= 15, iat= -1,2158, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2151,2152, &end # # 0 AMB 15-2:1611 139 LEU HN 5.50 (# 1611:15 Single Ambig) &rst ixpk= 1611, nxpk= 15, iat= -1,2158, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1=2145,2146,1675, &end # # 128 SER HB- 139 LEU HN 4.50 (# 1612:15 Unique 1.95, 2.47 A) &rst ixpk= 1612, nxpk= 15, iat= -1,2158, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1999,2000, &end # # 128 SER HB+ 139 LEU HN 5.50 (# 1613:15 Unique 1.95, 2.47 A) &rst ixpk= 1613, nxpk= 15, iat= -1,2158, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1999,2000, &end # # 138 PRO HA 139 LEU HN 2.80 (# 1614:15 Unique 2.65, 2.67 A) &rst ixpk= 1614, nxpk= 15, iat=2154,2158, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 131 ASP HA 139 LEU HN 4.50 (# 1615:15 Unique 4.09, 4.24 A) &rst ixpk= 1615, nxpk= 15, iat=2039,2158, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 15-2:1616 139 LEU HN 4.50 (# 1616:15 Single Ambig) &rst ixpk= 1616, nxpk= 15, iat= -1,2158, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1997,1661,2023, &end # # 139 LEU HA 139 LEU HN 3.50 (# 1617:15 Unique 2.93, 2.94 A) &rst ixpk= 1617, nxpk= 15, iat=2160,2158, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 15-2:1619 139 LEU HN 3.50 (# 1619:15 Single Ambig) &rst ixpk= 1619, nxpk= 15, iat= -1,2158, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1995,2177, &end # # 0 AMB 15-2:1620 140 LEU HN 2.80 (# 1620:15 Single Ambig) &rst ixpk= 1620, nxpk= 15, iat= -1,2177, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1=2167,2168,2169,2171,2172,2173,2167,2168,2169,2171, 2172,2173,1649,1650,1651,1653,1654,1655, &end # # 139 LEU HG 140 LEU HN 2.80 (# 1621:15 Unique 1.95, 2.02 A) &rst ixpk= 1621, nxpk= 15, iat=2165,2177, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 106 VAL MGY 140 LEU HN 5.50 (# 1622:15 Unique 3.49, 5.36 A) &rst ixpk= 1622, nxpk= 15, iat= -1,2177, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1649,1650,1651,1653,1654,1655, &end # # 139 LEU HB- 140 LEU HN 3.50 (# 1623:15 Unique 2.93, 3.45 A) &rst ixpk= 1623, nxpk= 15, iat= -1,2177, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2162,2163, &end # # 140 LEU HB- 140 LEU HN 2.80 (# 1624:15 Unique 2.77, 3.36 A) &rst ixpk= 1624, nxpk= 15, iat= -1,2177, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=2181,2182, &end # # 140 LEU HG 140 LEU HN 2.80 (# 1625:15 Unique 2.53, 2.67 A) &rst ixpk= 1625, nxpk= 15, iat=2184,2177, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 139 LEU HB+ 140 LEU HN 3.50 (# 1626:15 Unique 2.93, 3.45 A) &rst ixpk= 1626, nxpk= 15, iat= -1,2177, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2162,2163, &end # # 140 LEU HB+ 140 LEU HN 2.80 (# 1627:15 Unique 2.77, 3.36 A) &rst ixpk= 1627, nxpk= 15, iat= -1,2177, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=2181,2182, &end # # 106 VAL HB 140 LEU HN 5.50 (# 1628:15 Unique 5.32, 5.51 A) &rst ixpk= 1628, nxpk= 15, iat=1647,2177, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 107 ASN HA 140 LEU HN 3.50 (# 1629:15 Unique 3.20, 3.46 A) &rst ixpk= 1629, nxpk= 15, iat=1661,2177, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 140 LEU HA 140 LEU HN 3.50 (# 1630:15 Unique 2.94, 2.94 A) &rst ixpk= 1630, nxpk= 15, iat=2179,2177, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 139 LEU HA 140 LEU HN 2.80 (# 1631:15 Unique 2.41, 2.46 A) &rst ixpk= 1631, nxpk= 15, iat=2160,2177, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 15-2:1632 140 LEU HN 4.50 (# 1632:15 Single Ambig) &rst ixpk= 1632, nxpk= 15, iat= -1,2177, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2196,2158, &end # # 106 VAL HN 140 LEU HN 3.50 (# 1633:15 Unique 2.56, 2.71 A) &rst ixpk= 1633, nxpk= 15, iat=1643,2177, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 15-2:1634 141 ASN HN 3.50 (# 1634:15 Single Ambig) &rst ixpk= 1634, nxpk= 15, iat= -1,2196, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2186,2187,2188,2190,2191,2192,2186,2187,2188,2190, 2191,2192, &end # # 124 VAL MGX 141 ASN HN 3.50 (# 1635:15 Unique 2.96, 5.13 A) &rst ixpk= 1635, nxpk= 15, iat= -1,2196, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1940,1941,1942,1944,1945,1946, &end # # 0 AMB 15-2:1636 141 ASN HN 2.80 (# 1636:15 Single Ambig) &rst ixpk= 1636, nxpk= 15, iat= -1,2196, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=2181,2182,1978,1979,1978,1979, &end # # 0 AMB 15-2:1637 141 ASN HN 5.50 (# 1637:15 Single Ambig) &rst ixpk= 1637, nxpk= 15, iat= -1,2196, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=2217,2184, &end # # 140 LEU HB+ 141 ASN HN 3.50 (# 1638:15 Unique 2.92, 3.36 A) &rst ixpk= 1638, nxpk= 15, iat= -1,2196, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2181,2182, &end # # 141 ASN HB- 141 ASN HN 2.80 (# 1639:15 Unique 2.32, 2.76 A) &rst ixpk= 1639, nxpk= 15, iat= -1,2196, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=2200,2201, &end # # 141 ASN HB+ 141 ASN HN 3.50 (# 1640:15 Unique 2.32, 2.76 A) &rst ixpk= 1640, nxpk= 15, iat= -1,2196, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2200,2201, &end # # 140 LEU HA 141 ASN HN 2.80 (# 1642:15 Unique 2.22, 2.22 A) &rst ixpk= 1642, nxpk= 15, iat=2179,2196, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 15-2:1643 141 ASN HN 2.80 (# 1643:15 Single Ambig) &rst ixpk= 1643, nxpk= 15, iat= -1,2196, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=2198,1973, &end # # 141 ASN HD2+ 141 ASN HN 7.00 (# 1644:15 Unique 4.28, 5.01 A) &rst ixpk= 1644, nxpk= 15, iat= -1,2196, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr1=2205,2206, &end # # 126 GLY HN 141 ASN HN 3.50 (# 1645:15 Unique 3.19, 3.32 A) &rst ixpk= 1645, nxpk= 15, iat=1964,2196, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 15-2:1646 141 ASN HN 4.50 (# 1646:15 Single Ambig) &rst ixpk= 1646, nxpk= 15, iat= -1,2196, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2177,1995, &end # # 125 THR HN 141 ASN HN 5.50 (# 1647:15 Unique 4.22, 4.56 A) &rst ixpk= 1647, nxpk= 15, iat=1950,2196, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 104 THR MG2 142 LEU HN 4.50 (# 1648:15 Unique 3.33, 4.14 A) &rst ixpk= 1648, nxpk= 15, iat= -1,2210, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1621,1622,1623, &end # # 5 ILE MG2 6 ARG HN 2.80 (# 1649:15 Unique 2.24, 3.16 A) &rst ixpk= 1649, nxpk= 15, iat= -1, 86, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 73, 74, 75, &end # # 142 LEU MDX 142 LEU HN 4.50 (# 1650:15 Unique 3.34, 4.29 A) &rst ixpk= 1650, nxpk= 15, iat= -1,2210, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2219,2220,2221,2223,2224,2225, &end # # 142 LEU HB- 142 LEU HN 3.50 (# 1651:15 Unique 3.06, 3.48 A) &rst ixpk= 1651, nxpk= 15, iat= -1,2210, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2214,2215, &end # # 142 LEU HB+ 142 LEU HN 3.50 (# 1652:15 Unique 3.06, 3.48 A) &rst ixpk= 1652, nxpk= 15, iat= -1,2210, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2214,2215, &end # # 141 ASN HB- 142 LEU HN 5.50 (# 1653:15 Unique 3.43, 4.03 A) &rst ixpk= 1653, nxpk= 15, iat= -1,2210, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=2200,2201, &end # # 141 ASN HB+ 142 LEU HN 3.50 (# 1654:15 Unique 3.43, 4.03 A) &rst ixpk= 1654, nxpk= 15, iat= -1,2210, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2200,2201, &end # # 141 ASN HA 142 LEU HN 2.80 (# 1655:15 Unique 2.15, 2.19 A) &rst ixpk= 1655, nxpk= 15, iat=2198,2210, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 142 LEU HA 142 LEU HN 3.50 (# 1656:15 Unique 2.94, 2.94 A) &rst ixpk= 1656, nxpk= 15, iat=2212,2210, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 105 ASN HA 142 LEU HN 3.50 (# 1657:15 Unique 2.99, 3.22 A) &rst ixpk= 1657, nxpk= 15, iat=1631,2210, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 141 ASN HD2+ 142 LEU HN 4.50 (# 1658:15 Unique 2.68, 3.45 A) &rst ixpk= 1658, nxpk= 15, iat= -1,2210, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2205,2206, &end # # 104 THR HN 142 LEU HN 3.50 (# 1659:15 Unique 2.88, 2.98 A) &rst ixpk= 1659, nxpk= 15, iat=1615,2210, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 15-2:1660 142 LEU HN 4.50 (# 1660:15 Single Ambig) &rst ixpk= 1660, nxpk= 15, iat= -1,2210, r1= 0.00, r2= 1.80, r3= 7.07, r4= 7.82, igr1=1649,1650,1651,1653,1654,1655,1940,1941,1942,1944, 1945,1946,1956,1957,1958, &end # # 142 LEU MDY 143 ALA HN 5.50 (# 1661:15 Unique 4.46, 5.79 A) &rst ixpk= 1661, nxpk= 15, iat= -1,2229, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=2219,2220,2221,2223,2224,2225, &end # # 142 LEU MDX 143 ALA HN 4.50 (# 1662:15 Unique 4.46, 5.79 A) &rst ixpk= 1662, nxpk= 15, iat= -1,2229, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2219,2220,2221,2223,2224,2225, &end # # 125 THR MG2 143 ALA HN 2.80 (# 1663:15 Unique 2.88, 3.86 A) &rst ixpk= 1663, nxpk= 15, iat= -1,2229, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1=1956,1957,1958, &end # # 142 LEU HB- 143 ALA HN 3.50 (# 1664:15 Unique 3.05, 3.37 A) &rst ixpk= 1664, nxpk= 15, iat= -1,2229, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2214,2215, &end # # 0 AMB 15-2:1665 143 ALA HN 2.80 (# 1665:15 Single Ambig) &rst ixpk= 1665, nxpk= 15, iat= -1,2229, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=2233,2234,2235,1607,1608,1609, &end # # 142 LEU HB+ 143 ALA HN 3.50 (# 1666:15 Unique 3.05, 3.37 A) &rst ixpk= 1666, nxpk= 15, iat= -1,2229, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2214,2215, &end # # 0 AMB 15-2:1667 143 ALA HN 5.50 (# 1667:15 Single Ambig) &rst ixpk= 1667, nxpk= 15, iat= -1,2229, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1916,1917,1916,1917, &end # # 122 PHE HB- 143 ALA HN 4.50 (# 1668:15 Unique 3.91, 4.88 A) &rst ixpk= 1668, nxpk= 15, iat= -1,2229, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1896,1897, &end # # 122 PHE HB+ 143 ALA HN 5.50 (# 1669:15 Unique 3.91, 4.88 A) &rst ixpk= 1669, nxpk= 15, iat= -1,2229, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1896,1897, &end # # 124 VAL HA 143 ALA HN 4.50 (# 1670:15 Unique 3.85, 3.98 A) &rst ixpk= 1670, nxpk= 15, iat=1936,2229, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 122 PHE HA 143 ALA HN 5.50 (# 1671:15 Unique 3.88, 4.13 A) &rst ixpk= 1671, nxpk= 15, iat=1894,2229, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 143 ALA HA 143 ALA HN 3.50 (# 1672:15 Unique 2.94, 2.95 A) &rst ixpk= 1672, nxpk= 15, iat=2231,2229, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 103 THR HA 143 ALA HN 5.50 (# 1673:15 Unique 4.76, 4.83 A) &rst ixpk= 1673, nxpk= 15, iat=1603,2229, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 142 LEU HA 143 ALA HN 2.80 (# 1674:15 Unique 2.15, 2.21 A) &rst ixpk= 1674, nxpk= 15, iat=2212,2229, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 122 PHE HD 143 ALA HN 3.50 (# 1675:15 Unique 3.51, 5.38 A) &rst ixpk= 1675, nxpk= 15, iat= -1,2229, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1900,1908, &end # # 144 TYR HN 143 ALA HN 5.50 (# 1676:15 Unique 4.41, 4.47 A) &rst ixpk= 1676, nxpk= 15, iat=2239,2229, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 125 THR HN 143 ALA HN 4.50 (# 1677:15 Unique 3.68, 3.83 A) &rst ixpk= 1677, nxpk= 15, iat=1950,2229, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 15-2:1678 144 TYR HN 5.50 (# 1678:15 Single Ambig) &rst ixpk= 1678, nxpk= 15, iat= -1,2239, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1505,1506,1507,1509,1510,1511,1505,1506,1507,1509, 1510,1511, &end # # 102 LEU HB- 144 TYR HN 5.50 (# 1679:15 Unique 5.76, 5.91 A) &rst ixpk= 1679, nxpk= 15, iat= -1,2239, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1586,1587, &end # # 102 LEU HG 144 TYR HN 5.50 (# 1680:15 Unique 3.76, 3.84 A) &rst ixpk= 1680, nxpk= 15, iat=1589,2239, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 102 LEU HN 144 TYR HN 5.50 (# 1681:15 Unique 4.34, 4.38 A) &rst ixpk= 1681, nxpk= 15, iat=1582,2239, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 122 PHE HD 144 TYR HN 4.50 (# 1682:15 Unique 3.29, 5.12 A) &rst ixpk= 1682, nxpk= 15, iat= -1,2239, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1900,1908, &end # # 145 VAL HN 144 TYR HN 7.00 (# 1683:15 Unique 4.23, 4.35 A) &rst ixpk= 1683, nxpk= 15, iat=2260,2239, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, &end # # 0 AMB 15-2:1684 144 TYR HN 5.50 (# 1684:15 Single Ambig) &rst ixpk= 1684, nxpk= 15, iat= -1,2239, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1615,1892, &end # # 143 ALA HN 144 TYR HN 5.50 (# 1685:15 Unique 4.41, 4.47 A) &rst ixpk= 1685, nxpk= 15, iat=2229,2239, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 0 AMB 15-2:1686 145 VAL HN 2.80 (# 1686:15 Single Ambig) &rst ixpk= 1686, nxpk= 15, iat= -1,2260, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=2266,2267,2268,2270,2271,2272,2266,2267,2268,2270, 2271,2272, &end # # 144 TYR HB- 145 VAL HN 4.50 (# 1687:15 Unique 4.20, 4.40 A) &rst ixpk= 1687, nxpk= 15, iat= -1,2260, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2243,2244, &end # # 145 VAL HB 145 VAL HN 3.50 (# 1688:15 Unique 2.50, 2.60 A) &rst ixpk= 1688, nxpk= 15, iat=2264,2260, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 144 TYR HB+ 145 VAL HN 5.50 (# 1689:15 Unique 4.20, 4.40 A) &rst ixpk= 1689, nxpk= 15, iat= -1,2260, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=2243,2244, &end # # 122 PHE HB- 145 VAL HN 5.50 (# 1690:15 Unique 5.19, 5.40 A) &rst ixpk= 1690, nxpk= 15, iat= -1,2260, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1896,1897, &end # # 144 TYR HA 145 VAL HN 2.80 (# 1691:15 Unique 2.14, 2.16 A) &rst ixpk= 1691, nxpk= 15, iat=2241,2260, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 15-2:1692 145 VAL HN 4.50 (# 1692:15 Single Ambig) &rst ixpk= 1692, nxpk= 15, iat= -1,2260, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1887,1888,2278,2279, &end # # 146 GLY HA+ 145 VAL HN 5.50 (# 1693:15 Unique 4.14, 4.37 A) &rst ixpk= 1693, nxpk= 15, iat= -1,2260, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=2278,2279, &end # # 145 VAL HA 145 VAL HN 3.50 (# 1694:15 Unique 2.94, 2.95 A) &rst ixpk= 1694, nxpk= 15, iat=2262,2260, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 122 PHE HA 145 VAL HN 2.80 (# 1695:15 Unique 2.68, 2.76 A) &rst ixpk= 1695, nxpk= 15, iat=1894,2260, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 144 TYR HD 145 VAL HN 4.50 (# 1696:15 Unique 4.00, 4.53 A) &rst ixpk= 1696, nxpk= 15, iat= -1,2260, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2247,2256, &end # # 123 LYS HN 145 VAL HN 5.50 (# 1698:15 Unique 3.65, 3.94 A) &rst ixpk= 1698, nxpk= 15, iat=1912,2260, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 0 AMB 15-2:1699 146 GLY HN 3.50 (# 1699:15 Single Ambig) &rst ixpk= 1699, nxpk= 15, iat= -1,2276, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2266,2267,2268,2270,2271,2272,2266,2267,2268,2270, 2271,2272, &end # # 145 VAL HB 146 GLY HN 4.50 (# 1700:15 Unique 3.03, 3.18 A) &rst ixpk= 1700, nxpk= 15, iat=2264,2276, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 144 TYR HA 146 GLY HN 3.50 (# 1701:15 Unique 3.22, 3.45 A) &rst ixpk= 1701, nxpk= 15, iat=2241,2276, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 15-2:1702 146 GLY HN 2.80 (# 1702:15 Single Ambig) &rst ixpk= 1702, nxpk= 15, iat= -1,2276, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=2278,2279,1887,1888, &end # # 146 GLY HA+ 146 GLY HN 2.80 (# 1703:15 Unique 2.29, 2.54 A) &rst ixpk= 1703, nxpk= 15, iat= -1,2276, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=2278,2279, &end # # 145 VAL HA 146 GLY HN 3.50 (# 1704:15 Unique 3.28, 3.43 A) &rst ixpk= 1704, nxpk= 15, iat=2262,2276, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 121 GLY HA+ 146 GLY HN 4.50 (# 1705:15 Unique 2.42, 2.88 A) &rst ixpk= 1705, nxpk= 15, iat= -1,2276, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1887,1888, &end # # 122 PHE HA 146 GLY HN 5.50 (# 1706:15 Unique 3.76, 4.02 A) &rst ixpk= 1706, nxpk= 15, iat=1894,2276, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 144 TYR HD 146 GLY HN 4.50 (# 1707:15 Unique 4.33, 4.71 A) &rst ixpk= 1707, nxpk= 15, iat= -1,2276, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2247,2256, &end # # 144 TYR HE 146 GLY HN 4.50 (# 1708:15 Unique 4.85, 5.13 A) &rst ixpk= 1708, nxpk= 15, iat= -1,2276, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2249,2254, &end # # 147 ALA HN 146 GLY HN 5.50 (# 1709:15 Unique 2.72, 3.45 A) &rst ixpk= 1709, nxpk= 15, iat=2283,2276, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 0 AMB 15-2:1711 147 ALA HN 4.50 (# 1711:15 Single Ambig) &rst ixpk= 1711, nxpk= 15, iat= -1,2283, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2266,2267,2268,2270,2271,2272,2266,2267,2268,2270, 2271,2272, &end # # 147 ALA MB 147 ALA HN 2.80 (# 1712:15 Unique 2.07, 3.28 A) &rst ixpk= 1712, nxpk= 15, iat= -1,2283, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1=2287,2288,2289, &end # # 0 AMB 15-2:1713 147 ALA HN 2.80 (# 1713:15 Single Ambig) &rst ixpk= 1713, nxpk= 15, iat= -1,2283, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=2278,2279,1887,1888, &end # # 146 GLY HA+ 147 ALA HN 2.80 (# 1714:15 Unique 2.16, 3.02 A) &rst ixpk= 1714, nxpk= 15, iat= -1,2283, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=2278,2279, &end # # 147 ALA HA 147 ALA HN 3.50 (# 1715:15 Unique 2.28, 2.70 A) &rst ixpk= 1715, nxpk= 15, iat=2285,2283, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 121 GLY HA+ 147 ALA HN 5.50 (# 1716:15 Unique 2.37, 4.68 A) &rst ixpk= 1716, nxpk= 15, iat= -1,2283, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1887,1888, &end # # 146 GLY HN 147 ALA HN 4.50 (# 1718:15 Unique 2.72, 3.45 A) &rst ixpk= 1718, nxpk= 15, iat=2276,2283, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 139 LEU HG 141 ASN HD2+ 5.50 (# 1719:15 Unique 5.65, 6.47 A) &rst ixpk= 1719, nxpk= 15, iat=2165, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=2205,2206, &end # # 141 ASN HB- 141 ASN HD2+ 4.50 (# 1720:15 Unique 2.67, 3.50 A) &rst ixpk= 1720, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2200,2201, igr2=2205,2206, &end # # 141 ASN HB+ 141 ASN HD2+ 3.50 (# 1721:15 Unique 2.67, 3.50 A) &rst ixpk= 1721, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2200,2201, igr2=2205,2206, &end # # 141 ASN HA 141 ASN HD2+ 2.80 (# 1722:15 Unique 1.92, 2.62 A) &rst ixpk= 1722, nxpk= 15, iat=2198, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=2205,2206, &end # # 105 ASN HA 141 ASN HD2+ 5.50 (# 1723:15 Unique 2.37, 3.34 A) &rst ixpk= 1723, nxpk= 15, iat=1631, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=2205,2206, &end # # 141 ASN HN 141 ASN HD2+ 5.50 (# 1725:15 Unique 4.28, 5.01 A) &rst ixpk= 1725, nxpk= 15, iat=2196, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=2205,2206, &end # # 142 LEU HN 141 ASN HD2+ 4.50 (# 1726:15 Unique 2.68, 3.45 A) &rst ixpk= 1726, nxpk= 15, iat=2210, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2205,2206, &end # # 139 LEU HG 141 ASN HD2- 5.50 (# 1727:15 Unique 5.65, 6.47 A) &rst ixpk= 1727, nxpk= 15, iat=2165, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=2205,2206, &end # # 141 ASN HB- 141 ASN HD2- 5.50 (# 1728:15 Unique 2.67, 3.50 A) &rst ixpk= 1728, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=2200,2201, igr2=2205,2206, &end # # 141 ASN HB+ 141 ASN HD2- 4.50 (# 1729:15 Unique 2.67, 3.50 A) &rst ixpk= 1729, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2200,2201, igr2=2205,2206, &end # # 104 THR HB 141 ASN HD2- 5.50 (# 1730:15 Unique 5.98, 6.31 A) &rst ixpk= 1730, nxpk= 15, iat=1619, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=2205,2206, &end # # 141 ASN HA 141 ASN HD2- 3.50 (# 1731:15 Unique 1.92, 2.62 A) &rst ixpk= 1731, nxpk= 15, iat=2198, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2205,2206, &end # # 105 ASN HD2- 141 ASN HD2- 5.50 (# 1732:15 Unique 2.01, 3.88 A) &rst ixpk= 1732, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1638,1639, igr2=2205,2206, &end # # 142 LEU HN 141 ASN HD2- 5.50 (# 1733:15 Unique 2.68, 3.45 A) &rst ixpk= 1733, nxpk= 15, iat=2210, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=2205,2206, &end # # 68 LEU MDX 53 TRP HE1 4.50 (# 1734:15 Unique 4.99, 6.79 A) &rst ixpk= 1734, nxpk= 15, iat= -1, 854, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1094,1095,1096,1098,1099,1100, &end # # 68 LEU MDY 53 TRP HE1 4.50 (# 1735:15 Unique 4.99, 6.79 A) &rst ixpk= 1735, nxpk= 15, iat= -1, 854, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1094,1095,1096,1098,1099,1100, &end # # 98 MET ME 53 TRP HE1 3.50 (# 1736:15 Unique 3.15, 4.08 A) &rst ixpk= 1736, nxpk= 15, iat= -1, 854, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1537,1538,1539, &end # # 0 AMB 15-2:1737 53 TRP HE1 4.50 (# 1737:15 Single Ambig) &rst ixpk= 1737, nxpk= 15, iat= -1, 854, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1089,1090,1092,1490,1491,1492, &end # # 0 AMB 15-2:1738 53 TRP HE1 3.50 (# 1738:15 Single Ambig) &rst ixpk= 1738, nxpk= 15, iat= -1, 854, r1= 0.00, r2= 1.80, r3= 4.58, r4= 5.33, igr1=1060,1061,1062,1089,1090, &end # # 53 TRP HB+ 53 TRP HE1 7.00 (# 1739:15 Unique 4.83, 5.06 A) &rst ixpk= 1739, nxpk= 15, iat= -1, 854, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr1= 848, 849, &end # # 69 SER HA 53 TRP HE1 5.50 (# 1740:15 Unique 5.16, 5.39 A) &rst ixpk= 1740, nxpk= 15, iat=1106, 854, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 53 TRP HD1 53 TRP HE1 2.80 (# 1742:15 Unique 2.57, 2.57 A) &rst ixpk= 1742, nxpk= 15, iat= 852, 854, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 53 TRP HZ2 53 TRP HE1 2.80 (# 1743:15 Unique 2.82, 2.82 A) &rst ixpk= 1743, nxpk= 15, iat= 857, 854, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 68 LEU HN 53 TRP HE1 5.50 (# 1744:15 Unique 3.90, 4.12 A) &rst ixpk= 1744, nxpk= 15, iat=1085, 854, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 139 LEU HG 105 ASN HD2+ 4.50 (# 1745:15 Unique 3.42, 4.74 A) &rst ixpk= 1745, nxpk= 15, iat=2165, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1638,1639, &end # # 105 ASN HB- 105 ASN HD2+ 3.50 (# 1746:15 Unique 2.12, 3.18 A) &rst ixpk= 1746, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1633,1634, igr2=1638,1639, &end # # 105 ASN HB+ 105 ASN HD2+ 2.80 (# 1747:15 Unique 2.12, 3.18 A) &rst ixpk= 1747, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1633,1634, igr2=1638,1639, &end # # 105 ASN HN 105 ASN HD2+ 5.50 (# 1748:15 Unique 3.04, 4.87 A) &rst ixpk= 1748, nxpk= 15, iat=1629, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1638,1639, &end # # 141 ASN HD2- 105 ASN HD2+ 7.00 (# 1750:15 Unique 2.01, 3.88 A) &rst ixpk= 1750, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.82, r4= 9.57, igr1=2205,2206, igr2=1638,1639, &end # # 141 ASN HD2+ 105 ASN HD2+ 5.50 (# 1751:15 Unique 2.01, 3.88 A) &rst ixpk= 1751, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=2205,2206, igr2=1638,1639, &end # # 105 ASN HN 105 ASN HD2- 5.50 (# 1752:15 Unique 3.04, 4.87 A) &rst ixpk= 1752, nxpk= 15, iat=1629, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1638,1639, &end # # 141 ASN HD2+ 105 ASN HD2- 4.50 (# 1754:15 Unique 2.01, 3.88 A) &rst ixpk= 1754, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2205,2206, igr2=1638,1639, &end # # 141 ASN HD2- 105 ASN HD2- 5.50 (# 1755:15 Unique 2.01, 3.88 A) &rst ixpk= 1755, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=2205,2206, igr2=1638,1639, &end # # 105 ASN HA 105 ASN HD2- 5.50 (# 1756:15 Unique 3.16, 4.15 A) &rst ixpk= 1756, nxpk= 15, iat=1631, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1638,1639, &end # # 105 ASN HB+ 105 ASN HD2- 3.50 (# 1758:15 Unique 2.12, 3.18 A) &rst ixpk= 1758, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1633,1634, igr2=1638,1639, &end # # 105 ASN HB- 105 ASN HD2- 4.50 (# 1759:15 Unique 2.12, 3.18 A) &rst ixpk= 1759, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1633,1634, igr2=1638,1639, &end # # 139 LEU HG 105 ASN HD2- 4.50 (# 1760:15 Unique 3.42, 4.74 A) &rst ixpk= 1760, nxpk= 15, iat=2165, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1638,1639, &end # # 99 ALA MB 71 GLN HE2+ 7.00 (# 1761:15 Unique 2.62, 4.78 A) &rst ixpk= 1761, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.44, r4=10.19, igr1=1547,1548,1549, igr2=1134,1135, &end # # 101 GLU HB- 71 GLN HE2+ 5.50 (# 1762:15 Unique 2.59, 4.34 A) &rst ixpk= 1762, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1571,1572, igr2=1134,1135, &end # # 71 GLN HB- 71 GLN HE2+ 5.50 (# 1763:15 Unique 2.26, 3.56 A) &rst ixpk= 1763, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1126,1127, igr2=1134,1135, &end # # 71 GLN HG+ 71 GLN HE2+ 3.50 (# 1765:15 Unique 2.14, 3.36 A) &rst ixpk= 1765, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1129,1130, igr2=1134,1135, &end # # 71 GLN HB+ 71 GLN HE2+ 4.50 (# 1766:15 Unique 2.26, 3.56 A) &rst ixpk= 1766, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1126,1127, igr2=1134,1135, &end # # 100 PRO HD+ 71 GLN HE2+ 7.00 (# 1767:15 Unique 3.07, 4.56 A) &rst ixpk= 1767, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.82, r4= 9.57, igr1=1554,1555, igr2=1134,1135, &end # # 99 ALA HA 71 GLN HE2+ 5.50 (# 1768:15 Unique 2.94, 4.02 A) &rst ixpk= 1768, nxpk= 15, iat=1545, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1134,1135, &end # # 99 ALA MB 71 GLN HE2- 7.00 (# 1770:15 Unique 2.62, 4.78 A) &rst ixpk= 1770, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.44, r4=10.19, igr1=1547,1548,1549, igr2=1134,1135, &end # # 101 GLU HB- 71 GLN HE2- 4.50 (# 1771:15 Unique 2.59, 4.34 A) &rst ixpk= 1771, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1571,1572, igr2=1134,1135, &end # # 0 AMB 15-2:1772 71 GLN HE2- 3.50 (# 1772:15 Single Ambig) &rst ixpk= 1772, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1129,1130,1571,1572, igr2=1134,1135, &end # # 0 AMB 15-2:1773 71 GLN HE2- 5.50 (# 1773:15 Single Ambig) &rst ixpk= 1773, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.78, r4= 8.53, igr1=1557,1558,1557,1558, igr2=1134,1135, &end # # 71 GLN HB+ 71 GLN HE2- 5.50 (# 1774:15 Unique 2.26, 3.56 A) &rst ixpk= 1774, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1126,1127, igr2=1134,1135, &end # # 100 PRO HD+ 71 GLN HE2- 4.50 (# 1775:15 Unique 3.07, 4.56 A) &rst ixpk= 1775, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1554,1555, igr2=1134,1135, &end # # 101 GLU HN 71 GLN HE2- 5.50 (# 1776:15 Unique 3.06, 3.75 A) &rst ixpk= 1776, nxpk= 15, iat=1567, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1134,1135, &end # # 71 GLN HG+ 71 GLN HE2- 4.50 (# 1777:15 Unique 2.14, 3.36 A) &rst ixpk= 1777, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1129,1130, igr2=1134,1135, &end # # 0 AMB 15-2:1778 0 AMB 15-1:1778 4.50 (# 1778:15 Double Ambig) &rst ixpk= 1778, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.02, r4= 8.77, igr1= 497, 498, 499, 501, 502, 503,1692,1693, igr2=1700,1701,1700,1701, &end # # 109 GLN HB+ 109 GLN HE2+ 4.50 (# 1779:15 Unique 2.22, 3.44 A) &rst ixpk= 1779, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1692,1693, igr2=1700,1701, &end # # 109 GLN HG- 109 GLN HE2+ 3.50 (# 1780:15 Unique 2.15, 3.40 A) &rst ixpk= 1780, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1695,1696, igr2=1700,1701, &end # # 109 GLN HG+ 109 GLN HE2+ 2.80 (# 1781:15 Unique 2.15, 3.40 A) &rst ixpk= 1781, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1695,1696, igr2=1700,1701, &end # # 30 PHE HB- 109 GLN HE2+ 4.50 (# 1782:15 Unique 2.18, 3.47 A) &rst ixpk= 1782, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 472, 473, igr2=1700,1701, &end # # 30 PHE HB+ 109 GLN HE2+ 4.50 (# 1783:15 Unique 2.18, 3.47 A) &rst ixpk= 1783, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 472, 473, igr2=1700,1701, &end # # 109 GLN HA 109 GLN HE2+ 5.50 (# 1784:15 Unique 4.34, 5.16 A) &rst ixpk= 1784, nxpk= 15, iat=1690, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1700,1701, &end # # 137 TYR HD 109 GLN HE2+ 4.50 (# 1785:15 Unique 2.32, 5.22 A) &rst ixpk= 1785, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2131,2140, igr2=1700,1701, &end # # 109 GLN HN 109 GLN HE2+ 5.50 (# 1786:15 Unique 4.62, 5.39 A) &rst ixpk= 1786, nxpk= 15, iat=1688, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1700,1701, &end # # 0 AMB 15-2:1787 109 GLN HE2- 7.00 (# 1787:15 Single Ambig) &rst ixpk= 1787, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3=11.11, r4=11.86, igr1= 497, 498, 499, 501, 502, 503,1692,1693, igr2=1700,1701, &end # # 109 GLN HB+ 109 GLN HE2- 5.50 (# 1788:15 Unique 2.22, 3.44 A) &rst ixpk= 1788, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1692,1693, igr2=1700,1701, &end # # 109 GLN HG- 109 GLN HE2- 4.50 (# 1789:15 Unique 2.15, 3.40 A) &rst ixpk= 1789, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1695,1696, igr2=1700,1701, &end # # 109 GLN HG+ 109 GLN HE2- 3.50 (# 1790:15 Unique 2.15, 3.40 A) &rst ixpk= 1790, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1695,1696, igr2=1700,1701, &end # # 30 PHE HB- 109 GLN HE2- 5.50 (# 1791:15 Unique 2.18, 3.47 A) &rst ixpk= 1791, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 472, 473, igr2=1700,1701, &end # # 30 PHE HB+ 109 GLN HE2- 3.50 (# 1792:15 Unique 2.18, 3.47 A) &rst ixpk= 1792, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 472, 473, igr2=1700,1701, &end # # 109 GLN HA 109 GLN HE2- 5.50 (# 1793:15 Unique 4.34, 5.16 A) &rst ixpk= 1793, nxpk= 15, iat=1690, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1700,1701, &end # # 30 PHE HA 109 GLN HE2- 5.50 (# 1794:15 Unique 3.64, 5.01 A) &rst ixpk= 1794, nxpk= 15, iat= 470, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1700,1701, &end # # 137 TYR HD 109 GLN HE2- 4.50 (# 1796:15 Unique 2.32, 5.22 A) &rst ixpk= 1796, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2131,2140, igr2=1700,1701, &end # # 0 AMB 15-2:1799 109 GLN HE2- 4.50 (# 1799:15 Single Ambig) &rst ixpk= 1799, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 551, 560, 476, 484, igr2=1700,1701, &end # # 35 TYR HD 109 GLN HE2+ 4.50 (# 1800:15 Unique 2.35, 6.17 A) &rst ixpk= 1800, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 551, 560, igr2=1700,1701, &end # # 0 AMB 15-2:1801 0 AMB 15-1:1801 4.50 (# 1801:15 Double Ambig) &rst ixpk= 1801, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.58, r4= 9.33, igr1=1012,1013,1014,1016,1017,1018,1297,1298,1299,1301, 1302,1303, igr2= 919, 920, 919, 920, &end # # 0 AMB 15-2:1802 0 AMB 15-1:1802 3.50 (# 1802:15 Double Ambig) &rst ixpk= 1802, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1= 979, 980, 979, 980, igr2= 919, 920, 919, 920, &end # # 59 ARG HB+ 57 ASN HD2+ 5.50 (# 1803:15 Unique 1.92, 3.84 A) &rst ixpk= 1803, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 943, 944, igr2= 919, 920, &end # # 57 ASN HB- 57 ASN HD2+ 3.50 (# 1804:15 Unique 2.20, 3.36 A) &rst ixpk= 1804, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 914, 915, igr2= 919, 920, &end # # 57 ASN HB+ 57 ASN HD2+ 3.50 (# 1805:15 Unique 2.20, 3.36 A) &rst ixpk= 1805, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 914, 915, igr2= 919, 920, &end # # 57 ASN HA 57 ASN HD2+ 5.50 (# 1806:15 Unique 3.54, 4.50 A) &rst ixpk= 1806, nxpk= 15, iat= 912, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 919, 920, &end # # 0 AMB 15-2:1808 57 ASN HD2- 4.50 (# 1808:15 Single Ambig) &rst ixpk= 1808, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1=1012,1013,1014,1016,1017,1018,1297,1298,1299,1301, 1302,1303, igr2= 919, 920, &end # # 0 AMB 15-2:1809 57 ASN HD2- 5.50 (# 1809:15 Single Ambig) &rst ixpk= 1809, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.78, r4= 8.53, igr1= 946, 947, 946, 947, igr2= 919, 920, &end # # 0 AMB 15-2:1810 57 ASN HD2- 2.80 (# 1810:15 Single Ambig) &rst ixpk= 1810, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1= 979, 980, 979, 980, igr2= 919, 920, &end # # 59 ARG HB+ 57 ASN HD2- 4.50 (# 1811:15 Unique 1.92, 3.84 A) &rst ixpk= 1811, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 943, 944, igr2= 919, 920, &end # # 0 AMB 15-2:1812 57 ASN HD2- 4.50 (# 1812:15 Single Ambig) &rst ixpk= 1812, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 982, 983, 982, 983, igr2= 919, 920, &end # # 57 ASN HB- 57 ASN HD2- 3.50 (# 1813:15 Unique 2.20, 3.36 A) &rst ixpk= 1813, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 914, 915, igr2= 919, 920, &end # # 57 ASN HB+ 57 ASN HD2- 4.50 (# 1814:15 Unique 2.20, 3.36 A) &rst ixpk= 1814, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 914, 915, igr2= 919, 920, &end # # 57 ASN HN 57 ASN HD2- 4.50 (# 1815:15 Unique 1.88, 2.75 A) &rst ixpk= 1815, nxpk= 15, iat= 910, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 919, 920, &end # # 27 THR MG2 112 GLN HE2+ 5.50 (# 1816:15 Unique 1.95, 4.27 A) &rst ixpk= 1816, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 431, 432, 433, igr2=1746,1747, &end # # 0 AMB 15-2:1817 0 AMB 15-1:1817 5.50 (# 1817:15 Double Ambig) &rst ixpk= 1817, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.73, r4= 9.48, igr1=1738,1739,1738,1739, igr2=1746,1747,1746,1747, &end # # 112 GLN HG- 112 GLN HE2+ 4.50 (# 1818:15 Unique 2.14, 3.40 A) &rst ixpk= 1818, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1741,1742, igr2=1746,1747, &end # # 112 GLN HG+ 112 GLN HE2+ 2.80 (# 1819:15 Unique 2.14, 3.40 A) &rst ixpk= 1819, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1741,1742, igr2=1746,1747, &end # # 112 GLN HA 112 GLN HE2+ 7.00 (# 1820:15 Unique 4.07, 4.98 A) &rst ixpk= 1820, nxpk= 15, iat=1736, -1, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr2=1746,1747, &end # # 28 HIS HA 112 GLN HE2+ 4.50 (# 1822:15 Unique 4.65, 5.19 A) &rst ixpk= 1822, nxpk= 15, iat= 441, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1746,1747, &end # # 27 THR MG2 112 GLN HE2- 5.50 (# 1824:15 Unique 1.95, 4.27 A) &rst ixpk= 1824, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 431, 432, 433, igr2=1746,1747, &end # # 0 AMB 15-2:1825 112 GLN HE2- 5.50 (# 1825:15 Single Ambig) &rst ixpk= 1825, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.78, r4= 8.53, igr1=1738,1739,1738,1739, igr2=1746,1747, &end # # 112 GLN HG- 112 GLN HE2- 5.50 (# 1826:15 Unique 2.14, 3.40 A) &rst ixpk= 1826, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1741,1742, igr2=1746,1747, &end # # 112 GLN HG+ 112 GLN HE2- 4.50 (# 1827:15 Unique 2.14, 3.40 A) &rst ixpk= 1827, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1741,1742, igr2=1746,1747, &end # # 0 AMB 15-2:1829 0 AMB 15-1:1829 3.50 (# 1829:15 Double Ambig) &rst ixpk= 1829, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1= 979, 980, 979, 980, igr2= 987, 988, 987, 988, &end # # 0 AMB 15-2:1830 0 AMB 15-1:1830 2.80 (# 1830:15 Double Ambig) &rst ixpk= 1830, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.44, r4= 5.19, igr1= 982, 983, 982, 983, igr2= 987, 988, 987, 988, &end # # 62 PRO HA 61 GLN HE2+ 4.50 (# 1831:15 Unique 3.90, 5.22 A) &rst ixpk= 1831, nxpk= 15, iat=1002, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 987, 988, &end # # 57 ASN HD2- 61 GLN HE2+ 5.50 (# 1832:15 Unique 4.65, 5.75 A) &rst ixpk= 1832, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 919, 920, igr2= 987, 988, &end # # 0 AMB 15-2:1833 61 GLN HE2- 4.50 (# 1833:15 Single Ambig) &rst ixpk= 1833, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 979, 980, 979, 980, igr2= 987, 988, &end # # 0 AMB 15-2:1834 61 GLN HE2- 2.80 (# 1834:15 Single Ambig) &rst ixpk= 1834, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1= 982, 983, 982, 983, igr2= 987, 988, &end # # 62 PRO HA 61 GLN HE2- 4.50 (# 1835:15 Unique 3.90, 5.22 A) &rst ixpk= 1835, nxpk= 15, iat=1002, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 987, 988, &end # # 57 ASN HD2- 61 GLN HE2- 4.50 (# 1836:15 Unique 4.65, 5.75 A) &rst ixpk= 1836, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 919, 920, igr2= 987, 988, &end # # 107 ASN HA 107 ASN HD2+ 5.50 (# 1837:15 Unique 2.31, 3.50 A) &rst ixpk= 1837, nxpk= 15, iat=1661, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1668,1669, &end # # 107 ASN HB+ 107 ASN HD2+ 5.50 (# 1838:15 Unique 2.14, 3.30 A) &rst ixpk= 1838, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1663,1664, igr2=1668,1669, &end # # 0 AMB 15-2:1839 0 AMB 15-1:1839 3.50 (# 1839:15 Double Ambig) &rst ixpk= 1839, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1=2127,2128,2127,2128, igr2=1668,1669,1668,1669, &end # # 0 AMB 15-2:1840 0 AMB 15-1:1840 5.50 (# 1840:15 Double Ambig) &rst ixpk= 1840, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3=10.49, r4=11.24, igr1=2167,2168,2169,2171,2172,2173,2167,2168,2169,2171, 2172,2173, igr2=1668,1669,1668,1669, &end # # 107 ASN HA 107 ASN HD2- 4.50 (# 1841:15 Unique 2.31, 3.50 A) &rst ixpk= 1841, nxpk= 15, iat=1661, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1668,1669, &end # # 107 ASN HB+ 107 ASN HD2- 4.50 (# 1842:15 Unique 2.14, 3.30 A) &rst ixpk= 1842, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1663,1664, igr2=1668,1669, &end # # 0 AMB 15-2:1843 107 ASN HD2- 4.50 (# 1843:15 Single Ambig) &rst ixpk= 1843, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=2127,2128,2127,2128, igr2=1668,1669, &end # # 0 AMB 15-2:1844 107 ASN HD2- 5.50 (# 1844:15 Single Ambig) &rst ixpk= 1844, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.34, r4=10.09, igr1=2167,2168,2169,2171,2172,2173,2167,2168,2169,2171, 2172,2173, igr2=1668,1669, &end # # 113 ALA MB 110 ASN HD2+ 3.50 (# 1847:15 Unique 2.03, 3.14 A) &rst ixpk= 1847, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1755,1756,1757, igr2=1714,1715, &end # # 110 ASN HB+ 110 ASN HD2+ 5.50 (# 1849:15 Unique 2.12, 3.20 A) &rst ixpk= 1849, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1709,1710, igr2=1714,1715, &end # # 0 AMB 15-2:1853 79 ASP HN 2.80 (# 1853:15 Single Ambig) &rst ixpk= 1853, nxpk= 15, iat= -1,1253, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1240,1241,1242, 304, 305, 306, &end # # 0 AMB 15-2:1854 79 ASP HN 4.50 (# 1854:15 Single Ambig) &rst ixpk= 1854, nxpk= 15, iat= -1,1253, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1244,1245,1362,1363,1364,1366,1367,1368, &end # # 0 AMB 15-2:1855 79 ASP HN 3.50 (# 1855:15 Single Ambig) &rst ixpk= 1855, nxpk= 15, iat= -1,1253, r1= 0.00, r2= 1.80, r3= 5.43, r4= 6.18, igr1= 308, 309,1297,1298,1299,1301,1302,1303,1012,1013, 1014,1016,1017,1018, &end # # 78 ILE HB 79 ASP HN 3.50 (# 1856:15 Unique 3.49, 3.52 A) &rst ixpk= 1856, nxpk= 15, iat=1238,1253, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 79 ASP HB- 79 ASP HN 2.80 (# 1857:15 Unique 2.07, 2.74 A) &rst ixpk= 1857, nxpk= 15, iat= -1,1253, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1257,1258, &end # # 79 ASP HB+ 79 ASP HN 2.80 (# 1858:15 Unique 2.07, 2.74 A) &rst ixpk= 1858, nxpk= 15, iat= -1,1253, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1257,1258, &end # # 0 AMB 15-2:1859 79 ASP HN 4.50 (# 1859:15 Single Ambig) &rst ixpk= 1859, nxpk= 15, iat= -1,1253, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1024,1025,1266,1267, &end # # 63 VAL HA 79 ASP HN 4.50 (# 1860:15 Unique 4.00, 4.05 A) &rst ixpk= 1860, nxpk= 15, iat=1008,1253, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 79 ASP HA 79 ASP HN 2.80 (# 1861:15 Unique 2.81, 2.82 A) &rst ixpk= 1861, nxpk= 15, iat=1255,1253, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 56 VAL MGY 6 ARG HE 3.50 (# 1862:15 Unique 2.09, 3.38 A) &rst ixpk= 1862, nxpk= 15, iat= -1, 99, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 900, 901, 902, 904, 905, 906, &end # # 56 VAL MGX 6 ARG HE 4.50 (# 1863:15 Unique 2.09, 3.38 A) &rst ixpk= 1863, nxpk= 15, iat= -1, 99, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 900, 901, 902, 904, 905, 906, &end # # 6 ARG HG- 6 ARG HE 4.50 (# 1864:15 Unique 2.31, 3.06 A) &rst ixpk= 1864, nxpk= 15, iat= -1, 99, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 93, 94, &end # # 6 ARG HG+ 6 ARG HE 7.00 (# 1865:15 Unique 2.31, 3.06 A) &rst ixpk= 1865, nxpk= 15, iat= -1, 99, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr1= 93, 94, &end # # 0 AMB 15-2:1866 6 ARG HE 4.50 (# 1866:15 Single Ambig) &rst ixpk= 1866, nxpk= 15, iat= -1, 99, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 90, 91, 999,1000, &end # # 6 ARG HB+ 6 ARG HE 7.00 (# 1867:15 Unique 4.16, 4.55 A) &rst ixpk= 1867, nxpk= 15, iat= -1, 99, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr1= 90, 91, &end # # 0 AMB 15-2:1868 6 ARG HE 2.80 (# 1868:15 Single Ambig) &rst ixpk= 1868, nxpk= 15, iat= -1, 99, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 96, 97, 96, 97, &end # # 22 ARG HD- 22 ARG HE 3.50 (# 1875:15 Unique 2.69, 2.79 A) &rst ixpk= 1875, nxpk= 15, iat= -1, 365, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 362, 363, &end # # 22 ARG HB+ 22 ARG HE 7.00 (# 1876:15 Unique 1.94, 3.20 A) &rst ixpk= 1876, nxpk= 15, iat= -1, 365, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr1= 356, 357, &end # # 0 AMB 15-2:1877 44 ARG HE 5.50 (# 1877:15 Single Ambig) &rst ixpk= 1877, nxpk= 15, iat= -1, 711, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1= 278, 279, 280, 282, 283, 284, 278, 279, 280, 282, 283, 284, &end # # 0 AMB 15-2:1878 44 ARG HE 7.00 (# 1878:15 Single Ambig) &rst ixpk= 1878, nxpk= 15, iat= -1, 711, r1= 0.00, r2= 1.80, r3= 8.82, r4= 9.57, igr1= 705, 706, 705, 706, &end # # 0 AMB 15-2:1879 44 ARG HE 4.50 (# 1879:15 Single Ambig) &rst ixpk= 1879, nxpk= 15, iat= -1, 711, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 702, 703, 702, 703, &end # # 0 AMB 15-2:1880 44 ARG HE 4.50 (# 1880:15 Single Ambig) &rst ixpk= 1880, nxpk= 15, iat= -1, 711, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 643, 644, 643, 644, &end # # 0 AMB 15-2:1881 44 ARG HE 3.50 (# 1881:15 Single Ambig) &rst ixpk= 1881, nxpk= 15, iat= -1, 711, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 708, 709, 708, 709, &end # # 0 AMB 15-2:1884 32 SER HN 5.50 (# 1884:15 Single Ambig) &rst ixpk= 1884, nxpk= 15, iat= -1, 507, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 568, 569, 532, 533, &end # # 110 ASN HB- 110 ASN HD2+ 4.50 (# 1885:15 Unique 2.12, 3.20 A) &rst ixpk= 1885, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1709,1710, igr2=1714,1715, &end # # 27 THR MG2 26 ALA HN 4.50 (# 1890:15 Unique 4.33, 5.51 A) &rst ixpk= 1890, nxpk= 15, iat= -1, 415, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 431, 432, 433, &end # # 0 AMB 15-2:1891 26 ALA HN 3.50 (# 1891:15 Single Ambig) &rst ixpk= 1891, nxpk= 15, iat= -1, 415, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 407, 408, 407, 408, &end # # 23 SER HA 26 ALA HN 5.50 (# 1892:15 Unique 3.54, 3.90 A) &rst ixpk= 1892, nxpk= 15, iat= 378, 415, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 25 ASP HA 26 ALA HN 4.50 (# 1893:15 Unique 3.19, 3.44 A) &rst ixpk= 1893, nxpk= 15, iat= 405, 415, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 26 ALA HA 26 ALA HN 2.80 (# 1894:15 Unique 2.77, 2.83 A) &rst ixpk= 1894, nxpk= 15, iat= 417, 415, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 25 ASP HN 26 ALA HN 3.50 (# 1895:15 Unique 2.31, 2.57 A) &rst ixpk= 1895, nxpk= 15, iat= 403, 415, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 27 THR HN 26 ALA HN 2.80 (# 1896:15 Unique 1.84, 2.66 A) &rst ixpk= 1896, nxpk= 15, iat= 425, 415, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 28 HIS HN 26 ALA HN 5.50 (# 1897:15 Unique 3.99, 5.09 A) &rst ixpk= 1897, nxpk= 15, iat= 439, 415, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 127 ARG HG+ 127 ARG HE 4.50 (# 1898:15 Unique 2.13, 3.23 A) &rst ixpk= 1898, nxpk= 15, iat= -1,1984, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1978,1979, &end # # 127 ARG HB+ 127 ARG HE 7.00 (# 1899:15 Unique 2.52, 3.59 A) &rst ixpk= 1899, nxpk= 15, iat= -1,1984, r1= 0.00, r2= 1.80, r3= 7.86, r4= 8.61, igr1=1975,1976, &end # # 127 ARG HD- 127 ARG HE 3.50 (# 1900:15 Unique 2.30, 2.67 A) &rst ixpk= 1900, nxpk= 15, iat= -1,1984, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1981,1982, &end # # 127 ARG HD+ 127 ARG HE 3.50 (# 1901:15 Unique 2.30, 2.67 A) &rst ixpk= 1901, nxpk= 15, iat= -1,1984, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1981,1982, &end # # 127 ARG HG- 127 ARG HE 4.50 (# 1905:15 Unique 2.13, 3.23 A) &rst ixpk= 1905, nxpk= 15, iat= -1,1984, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1978,1979, &end # # 0 AMB 15-2:1906 36 ARG HE 5.50 (# 1906:15 Single Ambig) &rst ixpk= 1906, nxpk= 15, iat= -1, 577, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 571, 572, 571, 572, &end # # 36 ARG HD- 36 ARG HE 4.50 (# 1907:15 Unique 2.27, 2.64 A) &rst ixpk= 1907, nxpk= 15, iat= -1, 577, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 574, 575, &end # # 36 ARG HD+ 36 ARG HE 5.50 (# 1908:15 Unique 2.27, 2.64 A) &rst ixpk= 1908, nxpk= 15, iat= -1, 577, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 574, 575, &end # # 76 LEU HB- 76 LEU HN 5.50 (# 1915:15 Unique 2.61, 2.96 A) &rst ixpk= 1915, nxpk= 15, iat= -1,1195, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1199,1200, &end # # 0 AMB 15-2:1916 78 ILE HN 3.50 (# 1916:15 Single Ambig) &rst ixpk= 1916, nxpk= 15, iat= -1,1234, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1216,1236, &end # # 28 HIS HB- 28 HIS HN 5.50 (# 1918:15 Unique 2.48, 3.41 A) &rst ixpk= 1918, nxpk= 15, iat= -1, 439, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 443, 444, &end # # 28 HIS HA 28 HIS HN 5.50 (# 1919:15 Unique 2.28, 2.81 A) &rst ixpk= 1919, nxpk= 15, iat= 441, 439, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 0 AMB 15-2:1920 30 PHE HN 5.50 (# 1920:15 Single Ambig) &rst ixpk= 1920, nxpk= 15, iat= -1, 468, r1= 0.00, r2= 1.80, r3= 7.78, r4= 8.53, igr1= 497, 498, 499, 501, 502, 503,1692,1693, &end # # 19 ILE MG2 65 PHE HN 3.50 (# 701:15 Unique) &rst ixpk= 701, nxpk= 15, iat= -1,1029, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, rk2=20.0, rk3=20.0, ir6=1, ialtd=1, igr1= 304, 305, 306, &end # # 54 VAL MGY 66 MET HN 5.50 (# 720:15 Unique) &rst ixpk= 720, nxpk= 15, iat= -1,1049, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 874, 875, 876, 878, 879, 880, &end # # 54 VAL HA 66 MET HN 4.00 (# 726:15 Unique) &rst ixpk= 726, nxpk= 15, iat= 870,1049, r1= 0.00, r2= 1.80, r3= 4.00, r4= 4.75, &end # # 31 LEU MDX 32 SER HN 4.50 (# 303:15 Unique) &rst ixpk= 303, nxpk= 15, iat= -1, 507, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 497, 498, 499, 501, 502, 503, &end # # 11 GLU HB+ 13 GLY HN 5.00 (# 118:15) &rst ixpk= 118, nxpk= 15, iat= -1, 216, r1= 0.00, r2= 1.80, r3= 5.61, r4= 6.36, igr1= 190, 191, &end # # 11 GLU HB- 13 GLY HN 5.00 (# 118:15) &rst ixpk= 118, nxpk= 15, iat= -1, 216, r1= 0.00, r2= 1.80, r3= 5.61, r4= 6.36, igr1= 190, 191, &end # # 90 VAL MGY 89 ARG HN 4.00 (# 144:15 Unique) &rst ixpk= 144, nxpk= 15, iat= -1,1379, r1= 0.00, r2= 1.80, r3= 5.39, r4= 6.14, igr1=1409,1410,1411,1413,1414,1415, &end # # 18 ALA MB 15 GLU HN 5.50 (# 145:15) &rst ixpk= 145, nxpk= 15, iat= -1, 238, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1= 292, 293, 294, &end # # 18 ALA MB 20 TRP HN 5.50 (# 145:15) &rst ixpk= 145, nxpk= 15, iat= -1, 317, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1= 292, 293, 294, &end # # 89 ARG HG+ 89 ARG HN 4.50 (# 156:15 Unique) &rst ixpk= 156, nxpk= 15, iat= -1,1379, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1386,1387, &end # # 56 VAL MGX 61 GLN HN 3.50 (# 219:15 Unique) &rst ixpk= 219, nxpk= 15, iat= -1, 975, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 900, 901, 902, 904, 905, 906, &end # # 119 LYS HG+ 119 LYS HN 3.50 (# 1365:15 Unique) &rst ixpk= 1365, nxpk= 15, iat= -1,1847, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1854,1855, &end # # 105 ASN HD2- 141 ASN QD2 5.50 (# 1724:15 Unique) &rst ixpk= 1724, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1638,1639, igr2=2205,2206, &end # # 71 GLN HG- 71 GLN HE2+ 3.50 (# 1764:15 Unique) &rst ixpk= 1764, nxpk= 15, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1129,1130, igr2=1134,1135, &end # # 130 VAL MGY 129 GLU HB- 3.50 (# 1189:25 Unique) &rst ixpk= 1189, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2027,2028,2029,2031,2032,2033, igr2=2010,2011, &end # # 56 VAL HN 55 ALA MB 3.50 (# 582:25 Unique) &rst ixpk= 582, nxpk= 25, iat= 894, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 888, 889, 890, &end # # 65 PHE HD 52 LEU MDX 3.50 (# 498:25 Unique) &rst ixpk= 498, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1037,1045, igr2= 834, 835, 836, 838, 839, 840, &end # # 54 VAL MGY 65 PHE HA 3.50 (# 2231:25 Unique ) &rst ixpk= 2231, nxpk= 25, iat= -1,1031, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 874, 875, 876, 878, 879, 880, &end # # 54 VAL MGY 65 PHE HB+ 3.50 (# 2421:25 Unique) &rst ixpk= 2421, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 874, 875, 876, 878, 879, 880, igr2=1033,1034, &end # # 54 VAL MGX 65 PHE HA 4.50 (# 2232:25) &rst ixpk= 2232, nxpk= 25, iat= -1,1031, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 874, 875, 876, 878, 879, 880, &end # # 91 LEU MDX 65 PHE HA 5.50 (# 2232:25) &rst ixpk= 2232, nxpk= 25, iat= -1,1031, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1428,1429,1430,1432,1433,1434, &end # # 49 GLU HN 46 PHE HB+ 6.00 (# 2693:25 Unique) &rst ixpk= 2693, nxpk= 25, iat= 786, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2= 737, 738, &end # # 49 GLU HN 47 LEU HA 4.50 (# 3084:25 Unique ) &rst ixpk= 3084, nxpk= 25, iat= 786, 755, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 91 LEU HB- 66 MET HB+ 4.50 (# 3912:25 Unique) &rst ixpk= 3912, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1423,1424, igr2=1053,1054, &end # # 95 ALA MB 66 MET HG+ 3.50 (# 1084:25 Unique ) &rst ixpk= 1084, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1490,1491,1492, igr2=1056,1057, &end # # 95 ALA MB 66 MET HG- 3.50 (# 1091:25 Unique ) &rst ixpk= 1091, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1490,1491,1492, igr2=1056,1057, &end # # 66 MET ME 66 MET HG- 3.50 (# 1090:25 Unique ) &rst ixpk= 1090, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1060,1061,1062, igr2=1056,1057, &end # # 19 ILE MD1 19 ILE HB 2.80 (# 938:25 Unique ) &rst ixpk= 938, nxpk= 25, iat= -1, 302, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 311, 312, 313, &end # # 138 PRO HD+ 137 TYR HB+ 4.50 (# 907:25) &rst ixpk= 907, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2145,2146, igr2=2127,2128, &end # # 138 PRO HD+ 137 TYR HB- 4.50 (# 907:25) &rst ixpk= 907, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2145,2146, igr2=2127,2128, &end # # 131 ASP HB+ 137 TYR HB+ 5.50 (# 907:25) &rst ixpk= 907, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=2041,2042, igr2=2127,2128, &end # # 131 ASP HB- 137 TYR HB+ 5.50 (# 907:25) &rst ixpk= 907, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=2041,2042, igr2=2127,2128, &end # # 131 ASP HB+ 137 TYR HB- 5.50 (# 907:25) &rst ixpk= 907, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=2041,2042, igr2=2127,2128, &end # # 131 ASP HB- 137 TYR HB- 5.50 (# 907:25) &rst ixpk= 907, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=2041,2042, igr2=2127,2128, &end # # 106 VAL MGX 105 ASN HA 4.50 (# 212:25 Unique) &rst ixpk= 212, nxpk= 25, iat= -1,1631, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1649,1650,1651,1653,1654,1655, &end # # 102 LEU HB- 144 TYR HB- 4.50 (# 3371:25 Unique) &rst ixpk= 3371, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1586,1587, igr2=2243,2244, &end
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