NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type | subtype | subsubtype |
491286 | 2hlt | cing | 1-original | 1 | AMBER | distance | NOE | simple |
# # 0 AMB 15-2:0 45 LEU HN 4.50 (# 0:15 Single Ambig) &rst ixpk= 0, nxpk= 15, iat= -1, 743, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, rk2=20.0, rk3=20.0, ir6=1, ialtd=0, igr1= 724, 578, &end # # 33 TRP HN 45 LEU HN 4.50 (# 1:15 Unique 2.80, 2.89 A) &rst ixpk= 1, nxpk= 15, iat= 538, 743, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 15-2:2 45 LEU HN 5.50 (# 2:15 Single Ambig) &rst ixpk= 2, nxpk= 15, iat= -1, 743, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 906, 551, &end # # 34 VAL HA 45 LEU HN 4.50 (# 3:15 Unique 3.53, 3.56 A) &rst ixpk= 3, nxpk= 15, iat= 564, 743, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 44 ILE HA 45 LEU HN 2.80 (# 4:15 Unique 2.25, 2.29 A) &rst ixpk= 4, nxpk= 15, iat= 726, 743, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 45 LEU HA 45 LEU HN 3.50 (# 5:15 Unique 2.94, 2.95 A) &rst ixpk= 5, nxpk= 15, iat= 745, 743, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 44 ILE QG2 45 LEU HN 3.50 (# 6:15 Unique 2.49, 3.35 A) &rst ixpk= 6, nxpk= 15, iat= -1, 743, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 730, 731, 732, &end # # 45 LEU HB+ 45 LEU HN 3.50 (# 7:15 Unique 2.97, 3.07 A) &rst ixpk= 7, nxpk= 15, iat= -1, 743, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 747, 748, &end # # 45 LEU HB- 45 LEU HN 3.50 (# 8:15 Unique 2.97, 3.07 A) &rst ixpk= 8, nxpk= 15, iat= -1, 743, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 747, 748, &end # # 33 TRP HD1 33 TRP HE1 5.50 (# 12:15 Unique 2.56, 2.56 A) &rst ixpk= 12, nxpk= 15, iat= 546, 548, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 45 LEU QD- 33 TRP HE1 3.50 (# 14:15 Unique 3.88, 5.41 A) &rst ixpk= 14, nxpk= 15, iat= -1, 548, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 752, 753, 754, 756, 757, 758, &end # # 45 LEU QD+ 33 TRP HE1 4.50 (# 15:15 Unique 3.88, 5.41 A) &rst ixpk= 15, nxpk= 15, iat= -1, 548, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 752, 753, 754, 756, 757, 758, &end # # 44 ILE HN 6 ILE HN 3.50 (# 16:15 Unique 2.74, 2.79 A) &rst ixpk= 16, nxpk= 15, iat= 724, 102, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 5 ARG HA 6 ILE HN 2.80 (# 17:15 Unique 2.29, 2.32 A) &rst ixpk= 17, nxpk= 15, iat= 80, 102, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 15-2:18 6 ILE HN 2.80 (# 18:15 Single Ambig) &rst ixpk= 18, nxpk= 15, iat= -1, 102, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 728, 106, &end # # 6 ILE HG1+ 6 ILE HN 3.50 (# 19:15 Unique 2.87, 3.58 A) &rst ixpk= 19, nxpk= 15, iat= -1, 102, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 112, 113, &end # # 0 AMB 15-2:20 6 ILE HN 4.50 (# 20:15 Single Ambig) &rst ixpk= 20, nxpk= 15, iat= -1, 102, r1= 1.30, r2= 1.80, r3= 6.22, r4= 6.72, igr1= 730, 731, 732, 131, 132, 734, 735, &end # # 6 ILE QD1 6 ILE HN 4.50 (# 21:15 Unique 4.10, 4.78 A) &rst ixpk= 21, nxpk= 15, iat= -1, 102, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 115, 116, 117, &end # # 0 AMB 15-2:22 6 ILE HN 4.50 (# 22:15 Single Ambig) &rst ixpk= 22, nxpk= 15, iat= -1, 102, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 108, 109, 110, 146, 147, 148, 150, 151, 152, &end # # 68 LYS HA 69 VAL HN 2.80 (# 23:15 Unique 2.23, 2.26 A) &rst ixpk= 23, nxpk= 15, iat=1072,1092, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 69 VAL HA 69 VAL HN 3.50 (# 24:15 Unique 2.84, 2.87 A) &rst ixpk= 24, nxpk= 15, iat=1094,1092, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 69 VAL HB 69 VAL HN 2.80 (# 25:15 Unique 2.34, 2.49 A) &rst ixpk= 25, nxpk= 15, iat=1096,1092, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 15-2:26 69 VAL HN 2.80 (# 26:15 Single Ambig) &rst ixpk= 26, nxpk= 15, iat= -1,1092, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1=1098,1099,1100,1102,1103,1104,1098,1099,1100,1102, 1103,1104, &end # # 43 GLU HA 43 GLU HN 3.50 (# 27:15 Unique 2.96, 2.97 A) &rst ixpk= 27, nxpk= 15, iat= 711, 709, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 42 VAL HA 43 GLU HN 2.80 (# 28:15 Unique 2.20, 2.22 A) &rst ixpk= 28, nxpk= 15, iat= 695, 709, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 43 GLU HB+ 43 GLU HN 3.50 (# 29:15 Unique 2.44, 2.90 A) &rst ixpk= 29, nxpk= 15, iat= -1, 709, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 713, 714, &end # # 37 ARG HB2 43 GLU HN 5.50 (# 30:15 Unique 4.96, 5.36 A) &rst ixpk= 30, nxpk= 15, iat= 618, 709, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 15-2:31 43 GLU HN 4.50 (# 31:15 Single Ambig) &rst ixpk= 31, nxpk= 15, iat= -1, 709, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 697, 582, &end # # 0 AMB 15-2:32 43 GLU HN 4.50 (# 32:15 Single Ambig) &rst ixpk= 32, nxpk= 15, iat= -1, 709, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 585, 586, 621, 622, &end # # 0 AMB 15-2:33 43 GLU HN 2.80 (# 33:15 Single Ambig) &rst ixpk= 33, nxpk= 15, iat= -1, 709, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 699, 700, 701, 703, 704, 705, 699, 700, 701, 703, 704, 705, &end # # 35 LYS HN 43 GLU HN 4.50 (# 34:15 Unique 2.83, 2.92 A) &rst ixpk= 34, nxpk= 15, iat= 578, 709, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 42 VAL HN 8 VAL HN 3.50 (# 35:15 Unique 2.64, 2.69 A) &rst ixpk= 35, nxpk= 15, iat= 693, 140, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 7 ILE HA 8 VAL HN 2.80 (# 36:15 Unique 2.23, 2.26 A) &rst ixpk= 36, nxpk= 15, iat= 123, 140, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 8 VAL HA 8 VAL HN 3.50 (# 37:15 Unique 2.97, 2.98 A) &rst ixpk= 37, nxpk= 15, iat= 142, 140, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 8 VAL HB 8 VAL HN 3.50 (# 38:15 Unique 2.78, 2.85 A) &rst ixpk= 38, nxpk= 15, iat= 144, 140, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 15-2:39 8 VAL HN 3.50 (# 39:15 Single Ambig) &rst ixpk= 39, nxpk= 15, iat= -1, 140, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 673, 674, 125, &end # # 0 AMB 15-2:40 8 VAL HN 3.50 (# 40:15 Single Ambig) &rst ixpk= 40, nxpk= 15, iat= -1, 140, r1= 1.30, r2= 1.80, r3= 5.43, r4= 5.93, igr1= 699, 700, 701, 703, 704, 705, 699, 700, 701, 703, 704, 705, 734, 735, &end # # 8 VAL QG- 8 VAL HN 2.80 (# 41:15 Unique 2.70, 4.15 A) &rst ixpk= 41, nxpk= 15, iat= -1, 140, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 146, 147, 148, 150, 151, 152, &end # # 7 ILE QG2 8 VAL HN 3.50 (# 42:15 Unique 2.48, 3.25 A) &rst ixpk= 42, nxpk= 15, iat= -1, 140, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 127, 128, 129, &end # # 43 GLU HA 8 VAL HN 4.50 (# 43:15 Unique 3.65, 3.79 A) &rst ixpk= 43, nxpk= 15, iat= 711, 140, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 8 VAL QG+ 8 VAL HN 4.50 (# 44:15 Unique 2.70, 4.15 A) &rst ixpk= 44, nxpk= 15, iat= -1, 140, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 146, 147, 148, 150, 151, 152, &end # # 70 THR HN 11 ARG HN 5.50 (# 45:15 Unique 4.35, 4.49 A) &rst ixpk= 45, nxpk= 15, iat=1108, 175, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 68 LYS HN 11 ARG HN 4.50 (# 46:15 Unique 3.28, 3.40 A) &rst ixpk= 46, nxpk= 15, iat=1070, 175, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 10 GLY HA+ 11 ARG HN 2.80 (# 47:15 Unique 2.23, 2.57 A) &rst ixpk= 47, nxpk= 15, iat= -1, 175, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 170, 171, &end # # 11 ARG HA 11 ARG HN 3.50 (# 48:15 Unique 2.95, 2.96 A) &rst ixpk= 48, nxpk= 15, iat= 177, 175, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 69 VAL HA 11 ARG HN 5.50 (# 49:15 Unique 3.69, 3.84 A) &rst ixpk= 49, nxpk= 15, iat=1094, 175, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 10 GLY HA- 11 ARG HN 2.80 (# 50:15 Unique 2.23, 2.57 A) &rst ixpk= 50, nxpk= 15, iat= -1, 175, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 170, 171, &end # # 11 ARG HB+ 11 ARG HN 3.50 (# 51:15 Unique 2.32, 2.60 A) &rst ixpk= 51, nxpk= 15, iat= -1, 175, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 179, 180, &end # # 0 AMB 15-2:52 11 ARG HN 2.80 (# 52:15 Single Ambig) &rst ixpk= 52, nxpk= 15, iat= -1, 175, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 179, 180,1074,1075, &end # # 70 THR QG2 11 ARG HN 4.50 (# 53:15 Unique 3.06, 4.15 A) &rst ixpk= 53, nxpk= 15, iat= -1, 175, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1114,1115,1116, &end # # 12 VAL QG+ 11 ARG HN 3.50 (# 54:15 Unique 3.37, 5.06 A) &rst ixpk= 54, nxpk= 15, iat= -1, 175, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 205, 206, 207, 209, 210, 211, &end # # 46 ALA HA 46 ALA HN 3.50 (# 55:15 Unique 2.92, 2.95 A) &rst ixpk= 55, nxpk= 15, iat= 764, 762, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 5 ARG HA 46 ALA HN 4.50 (# 56:15 Unique 3.48, 3.62 A) &rst ixpk= 56, nxpk= 15, iat= 80, 762, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 15-2:58 46 ALA HN 4.50 (# 58:15 Single Ambig) &rst ixpk= 58, nxpk= 15, iat= -1, 762, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 750, 730, 731, 732, &end # # 46 ALA QB 46 ALA HN 2.80 (# 59:15 Unique 2.79, 3.42 A) &rst ixpk= 59, nxpk= 15, iat= -1, 762, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 766, 767, 768, &end # # 45 LEU QD- 46 ALA HN 4.50 (# 60:15 Unique 2.25, 4.53 A) &rst ixpk= 60, nxpk= 15, iat= -1, 762, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 752, 753, 754, 756, 757, 758, &end # # 4 TYR HN 46 ALA HN 3.50 (# 61:15 Unique 2.77, 2.84 A) &rst ixpk= 61, nxpk= 15, iat= 57, 762, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 34 VAL HN 89 VAL HN 3.50 (# 62:15 Unique 3.14, 3.36 A) &rst ixpk= 62, nxpk= 15, iat= 562,1404, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 88 ILE HA 89 VAL HN 2.80 (# 63:15 Unique 2.13, 2.19 A) &rst ixpk= 63, nxpk= 15, iat=1387,1404, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 89 VAL HA 89 VAL HN 3.50 (# 64:15 Unique 2.95, 2.97 A) &rst ixpk= 64, nxpk= 15, iat=1406,1404, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 89 VAL HB 89 VAL HN 4.50 (# 65:15 Unique 2.22, 2.90 A) &rst ixpk= 65, nxpk= 15, iat=1408,1404, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 34 VAL QG+ 89 VAL HN 3.50 (# 66:15 Unique 3.38, 5.08 A) &rst ixpk= 66, nxpk= 15, iat= -1,1404, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 568, 569, 570, 572, 573, 574, &end # # 89 VAL QG+ 89 VAL HN 4.50 (# 67:15 Unique 2.37, 3.78 A) &rst ixpk= 67, nxpk= 15, iat= -1,1404, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1410,1411,1412,1414,1415,1416, &end # # 89 VAL QG- 89 VAL HN 3.50 (# 68:15 Unique 2.37, 3.78 A) &rst ixpk= 68, nxpk= 15, iat= -1,1404, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1410,1411,1412,1414,1415,1416, &end # # 88 ILE QG2 89 VAL HN 3.50 (# 69:15 Unique 2.91, 3.62 A) &rst ixpk= 69, nxpk= 15, iat= -1,1404, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1391,1392,1393, &end # # 35 LYS HA 89 VAL HN 4.50 (# 70:15 Unique 3.23, 3.36 A) &rst ixpk= 70, nxpk= 15, iat= 580,1404, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 45 LEU QD+ 46 ALA HN 3.50 (# 71:15 Unique 2.25, 4.53 A) &rst ixpk= 71, nxpk= 15, iat= -1, 762, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 752, 753, 754, 756, 757, 758, &end # # 4 TYR QD 4 TYR HN 5.50 (# 73:15 Unique 2.95, 4.08 A) &rst ixpk= 73, nxpk= 15, iat= -1, 57, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 65, 74, &end # # 4 TYR HA 4 TYR HN 3.50 (# 74:15 Unique 2.93, 2.95 A) &rst ixpk= 74, nxpk= 15, iat= 59, 57, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 3 GLN HA 4 TYR HN 2.80 (# 75:15 Unique 2.22, 2.28 A) &rst ixpk= 75, nxpk= 15, iat= 42, 57, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 15-2:76 4 TYR HN 4.50 (# 76:15 Single Ambig) &rst ixpk= 76, nxpk= 15, iat= -1, 57, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 779, 780, 44, &end # # 46 ALA QB 4 TYR HN 4.50 (# 77:15 Unique 3.82, 4.80 A) &rst ixpk= 77, nxpk= 15, iat= -1, 57, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 766, 767, 768, &end # # 46 ALA HN 4 TYR HN 3.50 (# 78:15 Unique 2.77, 2.84 A) &rst ixpk= 78, nxpk= 15, iat= 762, 57, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 4 TYR HB2 4 TYR HN 5.50 (# 80:15 Unique 2.52, 3.74 A) &rst ixpk= 80, nxpk= 15, iat= 61, 57, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 4 TYR HB3 4 TYR HN 5.50 (# 81:15 Unique 3.34, 3.45 A) &rst ixpk= 81, nxpk= 15, iat= 62, 57, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 3 GLN HG- 4 TYR HN 4.50 (# 82:15 Unique 2.47, 2.99 A) &rst ixpk= 82, nxpk= 15, iat= -1, 57, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 47, 48, &end # # 3 GLN HG+ 4 TYR HN 3.50 (# 83:15 Unique 2.47, 2.99 A) &rst ixpk= 83, nxpk= 15, iat= -1, 57, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 47, 48, &end # # 53 LEU QD+ 4 TYR HN 4.50 (# 84:15 Unique 2.78, 3.98 A) &rst ixpk= 84, nxpk= 15, iat= -1, 57, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 856, 857, 858, 860, 861, 862, &end # # 53 LEU QD- 4 TYR HN 5.50 (# 85:15 Unique 2.78, 3.98 A) &rst ixpk= 85, nxpk= 15, iat= -1, 57, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 856, 857, 858, 860, 861, 862, &end # # 46 ALA QB 4 TYR HN 4.50 (# 86:15 Unique 3.82, 4.80 A) &rst ixpk= 86, nxpk= 15, iat= -1, 57, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 766, 767, 768, &end # # 75 THR HB 76 GLU HN 3.50 (# 88:15 Unique 3.22, 3.49 A) &rst ixpk= 88, nxpk= 15, iat=1184,1194, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 76 GLU HA 76 GLU HN 3.50 (# 89:15 Unique 2.92, 2.94 A) &rst ixpk= 89, nxpk= 15, iat=1196,1194, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 75 THR HA 76 GLU HN 2.80 (# 91:15 Unique 2.47, 2.50 A) &rst ixpk= 91, nxpk= 15, iat=1182,1194, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 76 GLU QB 76 GLU HN 3.50 (# 92:15 Unique 2.59, 3.51 A) &rst ixpk= 92, nxpk= 15, iat= -1,1194, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1198,1199, &end # # 75 THR QG2 76 GLU HN 3.50 (# 93:15 Unique 2.16, 3.07 A) &rst ixpk= 93, nxpk= 15, iat= -1,1194, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1186,1187,1188, &end # # 73 SER HN 7 ILE HN 3.50 (# 94:15 Unique 2.64, 2.71 A) &rst ixpk= 94, nxpk= 15, iat=1153, 121, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 6 ILE HA 7 ILE HN 2.80 (# 95:15 Unique 2.23, 2.26 A) &rst ixpk= 95, nxpk= 15, iat= 104, 121, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 74 VAL HA 7 ILE HN 4.50 (# 96:15 Unique 3.72, 3.84 A) &rst ixpk= 96, nxpk= 15, iat=1166, 121, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 15-2:97 7 ILE HN 3.50 (# 97:15 Single Ambig) &rst ixpk= 97, nxpk= 15, iat= -1, 121, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1157,1158,1157,1158, &end # # 7 ILE HG1- 7 ILE HN 4.50 (# 98:15 Unique 2.86, 3.60 A) &rst ixpk= 98, nxpk= 15, iat= -1, 121, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 131, 132, &end # # 6 ILE QG2 7 ILE HN 2.80 (# 99:15 Unique 2.63, 3.28 A) &rst ixpk= 99, nxpk= 15, iat= -1, 121, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 108, 109, 110, &end # # 0 AMB 15-2:100 7 ILE HN 3.50 (# 100:15 Single Ambig) &rst ixpk= 100, nxpk= 15, iat= -1, 121, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 134, 135, 136, 127, 128, 129,1170,1171,1172,1174, 1175,1176, &end # # 7 ILE HB 7 ILE HN 3.50 (# 101:15 Unique 2.72, 2.81 A) &rst ixpk= 101, nxpk= 15, iat= 125, 121, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 7 ILE HA 44 ILE HN 4.50 (# 103:15 Unique 3.49, 3.59 A) &rst ixpk= 103, nxpk= 15, iat= 123, 724, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 6 ILE HN 44 ILE HN 3.50 (# 104:15 Unique 2.74, 2.79 A) &rst ixpk= 104, nxpk= 15, iat= 102, 724, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 43 GLU HA 44 ILE HN 2.80 (# 105:15 Unique 2.11, 2.15 A) &rst ixpk= 105, nxpk= 15, iat= 711, 724, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 43 GLU HG- 44 ILE HN 3.50 (# 106:15 Unique 2.59, 3.19 A) &rst ixpk= 106, nxpk= 15, iat= -1, 724, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 716, 717, &end # # 43 GLU HG+ 44 ILE HN 3.50 (# 107:15 Unique 2.59, 3.19 A) &rst ixpk= 107, nxpk= 15, iat= -1, 724, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 716, 717, &end # # 44 ILE HB 44 ILE HN 2.80 (# 108:15 Unique 2.35, 2.64 A) &rst ixpk= 108, nxpk= 15, iat= 728, 724, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 44 ILE QD1 44 ILE HN 4.50 (# 109:15 Unique 2.32, 4.22 A) &rst ixpk= 109, nxpk= 15, iat= -1, 724, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 737, 738, 739, &end # # 7 ILE QD1 44 ILE HN 4.50 (# 110:15 Unique 3.14, 4.40 A) &rst ixpk= 110, nxpk= 15, iat= -1, 724, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 134, 135, 136, &end # # 0 AMB 15-2:111 74 VAL HN 4.50 (# 111:15 Single Ambig) &rst ixpk= 111, nxpk= 15, iat= -1,1164, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1157,1158,1157,1158, &end # # 74 VAL QG- 74 VAL HN 2.80 (# 112:15 Unique 2.90, 4.24 A) &rst ixpk= 112, nxpk= 15, iat= -1,1164, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1=1170,1171,1172,1174,1175,1176, &end # # 73 SER HA 74 VAL HN 2.80 (# 113:15 Unique 2.35, 2.37 A) &rst ixpk= 113, nxpk= 15, iat=1155,1164, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 74 VAL HA 74 VAL HN 3.50 (# 114:15 Unique 2.97, 2.97 A) &rst ixpk= 114, nxpk= 15, iat=1166,1164, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 74 VAL HB 74 VAL HN 2.80 (# 115:15 Unique 2.70, 2.73 A) &rst ixpk= 115, nxpk= 15, iat=1168,1164, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 15-2:116 74 VAL HN 4.50 (# 116:15 Single Ambig) &rst ixpk= 116, nxpk= 15, iat= -1,1164, r1= 1.30, r2= 1.80, r3= 5.88, r4= 6.38, igr1=1144,1145, 108, 109, 110, &end # # 74 VAL QG+ 74 VAL HN 4.50 (# 117:15 Unique 2.90, 4.24 A) &rst ixpk= 117, nxpk= 15, iat= -1,1164, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1170,1171,1172,1174,1175,1176, &end # # 91 SER HN 90 TYR HN 3.50 (# 118:15 Unique 2.64, 2.73 A) &rst ixpk= 118, nxpk= 15, iat=1441,1420, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 90 TYR HB2 90 TYR HN 4.50 (# 119:15 Unique 2.36, 2.51 A) &rst ixpk= 119, nxpk= 15, iat=1424,1420, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 89 VAL QG- 90 TYR HN 4.50 (# 120:15 Unique 2.88, 4.43 A) &rst ixpk= 120, nxpk= 15, iat= -1,1420, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1410,1411,1412,1414,1415,1416, &end # # 90 TYR QD 90 TYR HN 4.50 (# 121:15 Unique 2.33, 4.54 A) &rst ixpk= 121, nxpk= 15, iat= -1,1420, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1428,1437, &end # # 90 TYR HA 90 TYR HN 4.50 (# 122:15 Unique 2.80, 2.82 A) &rst ixpk= 122, nxpk= 15, iat=1422,1420, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 89 VAL HA 90 TYR HN 2.80 (# 123:15 Unique 2.20, 2.25 A) &rst ixpk= 123, nxpk= 15, iat=1406,1420, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 89 VAL HB 90 TYR HN 4.50 (# 125:15 Unique 2.70, 3.64 A) &rst ixpk= 125, nxpk= 15, iat=1408,1420, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 89 VAL QG+ 90 TYR HN 3.50 (# 126:15 Unique 2.88, 4.43 A) &rst ixpk= 126, nxpk= 15, iat= -1,1420, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1410,1411,1412,1414,1415,1416, &end # # 15 VAL HN 17 PHE HN 4.50 (# 127:15 Unique 3.23, 3.35 A) &rst ixpk= 127, nxpk= 15, iat= 239, 262, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 16 GLY HN 17 PHE HN 3.50 (# 128:15 Unique 2.45, 2.81 A) &rst ixpk= 128, nxpk= 15, iat= 255, 262, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 18 ARG HN 17 PHE HN 3.50 (# 129:15 Unique 2.73, 3.02 A) &rst ixpk= 129, nxpk= 15, iat= 282, 262, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 16 GLY QA 17 PHE HN 3.50 (# 130:15 Unique 3.02, 3.34 A) &rst ixpk= 130, nxpk= 15, iat= -1, 262, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 257, 258, &end # # 17 PHE HB+ 17 PHE HN 3.50 (# 131:15 Unique 2.15, 2.49 A) &rst ixpk= 131, nxpk= 15, iat= -1, 262, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 266, 267, &end # # 17 PHE HB- 17 PHE HN 2.80 (# 132:15 Unique 2.15, 2.49 A) &rst ixpk= 132, nxpk= 15, iat= -1, 262, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 266, 267, &end # # 15 VAL QG- 17 PHE HN 3.50 (# 133:15 Unique 2.14, 4.80 A) &rst ixpk= 133, nxpk= 15, iat= -1, 262, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 245, 246, 247, 249, 250, 251, &end # # 43 GLU HN 35 LYS HN 5.50 (# 134:15 Unique 2.83, 2.92 A) &rst ixpk= 134, nxpk= 15, iat= 709, 578, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 34 VAL HA 35 LYS HN 2.80 (# 136:15 Unique 2.25, 2.29 A) &rst ixpk= 136, nxpk= 15, iat= 564, 578, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 15-2:137 35 LYS HN 2.80 (# 137:15 Single Ambig) &rst ixpk= 137, nxpk= 15, iat= -1, 578, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 580, 726, &end # # 0 AMB 15-2:138 35 LYS HN 5.50 (# 138:15 Single Ambig) &rst ixpk= 138, nxpk= 15, iat= -1, 578, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 566, 716, 717, &end # # 35 LYS HB2 35 LYS HN 5.50 (# 139:15 Unique 3.86, 3.96 A) &rst ixpk= 139, nxpk= 15, iat= 582, 578, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 35 LYS HB3 35 LYS HN 4.50 (# 140:15 Unique 3.22, 3.31 A) &rst ixpk= 140, nxpk= 15, iat= 583, 578, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 35 LYS HG+ 35 LYS HN 3.50 (# 141:15 Unique 2.47, 3.08 A) &rst ixpk= 141, nxpk= 15, iat= -1, 578, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 585, 586, &end # # 0 AMB 15-2:142 35 LYS HN 2.80 (# 142:15 Single Ambig) &rst ixpk= 142, nxpk= 15, iat= -1, 578, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 568, 569, 570, 572, 573, 574, 699, 700, 701, 703, 704, 705, &end # # 71 ASP HN 9 ASP HN 3.50 (# 144:15 Unique 2.91, 2.99 A) &rst ixpk= 144, nxpk= 15, iat=1122, 156, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 15-2:145 9 ASP HN 2.80 (# 145:15 Single Ambig) &rst ixpk= 145, nxpk= 15, iat= -1, 156, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 158,1136, &end # # 8 VAL HA 9 ASP HN 2.80 (# 147:15 Unique 2.20, 2.25 A) &rst ixpk= 147, nxpk= 15, iat= 142, 156, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 9 ASP HB3 9 ASP HN 3.50 (# 148:15 Unique 2.57, 2.68 A) &rst ixpk= 148, nxpk= 15, iat= 161, 156, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 9 ASP HB2 9 ASP HN 3.50 (# 149:15 Unique 2.92, 3.07 A) &rst ixpk= 149, nxpk= 15, iat= 160, 156, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 8 VAL QG+ 9 ASP HN 3.50 (# 150:15 Unique 2.50, 4.29 A) &rst ixpk= 150, nxpk= 15, iat= -1, 156, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 146, 147, 148, 150, 151, 152, &end # # 0 AMB 15-2:151 9 ASP HN 3.50 (# 151:15 Single Ambig) &rst ixpk= 151, nxpk= 15, iat= -1, 156, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 146, 147, 148, 150, 151, 152,1098,1099,1100,1102, 1103,1104,1098,1099,1100,1102,1103,1104, &end # # 86 PHE HA 86 PHE HN 3.50 (# 152:15 Unique 2.96, 2.97 A) &rst ixpk= 152, nxpk= 15, iat=1356,1354, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 85 ARG HA 86 PHE HN 3.50 (# 153:15 Unique 2.40, 2.51 A) &rst ixpk= 153, nxpk= 15, iat=1332,1354, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 86 PHE HB3 86 PHE HN 2.80 (# 154:15 Unique 2.53, 2.66 A) &rst ixpk= 154, nxpk= 15, iat=1359,1354, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 86 PHE HB2 86 PHE HN 4.50 (# 155:15 Unique 2.77, 3.03 A) &rst ixpk= 155, nxpk= 15, iat=1358,1354, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 85 ARG HB+ 86 PHE HN 2.80 (# 156:15 Unique 2.06, 3.02 A) &rst ixpk= 156, nxpk= 15, iat= -1,1354, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1334,1335, &end # # 85 ARG HG- 86 PHE HN 4.50 (# 157:15 Unique 2.96, 4.34 A) &rst ixpk= 157, nxpk= 15, iat= -1,1354, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1337,1338, &end # # 22 GLN HA 25 ALA HN 4.50 (# 159:15 Unique 3.13, 3.21 A) &rst ixpk= 159, nxpk= 15, iat= 365, 412, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 79 SER HA 80 LEU HN 3.50 (# 161:15 Unique 2.15, 2.26 A) &rst ixpk= 161, nxpk= 15, iat=1246,1255, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 79 SER HB2 80 LEU HN 4.50 (# 162:15 Unique 3.19, 3.81 A) &rst ixpk= 162, nxpk= 15, iat=1248,1255, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 80 LEU HG 80 LEU HN 3.50 (# 163:15 Unique 2.34, 2.74 A) &rst ixpk= 163, nxpk= 15, iat=1262,1255, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 80 LEU QB 80 LEU HN 3.50 (# 164:15 Unique 2.39, 3.22 A) &rst ixpk= 164, nxpk= 15, iat= -1,1255, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1259,1260, &end # # 80 LEU HA 80 LEU HN 4.50 (# 165:15 Unique 2.87, 2.92 A) &rst ixpk= 165, nxpk= 15, iat=1257,1255, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 79 SER HB3 80 LEU HN 4.50 (# 166:15 Unique 2.35, 2.96 A) &rst ixpk= 166, nxpk= 15, iat=1249,1255, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 80 LEU QD+ 80 LEU HN 3.50 (# 167:15 Unique 2.02, 4.54 A) &rst ixpk= 167, nxpk= 15, iat= -1,1255, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1264,1265,1266,1268,1269,1270, &end # # 80 LEU QD- 80 LEU HN 4.50 (# 168:15 Unique 2.02, 4.54 A) &rst ixpk= 168, nxpk= 15, iat= -1,1255, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1264,1265,1266,1268,1269,1270, &end # # 51 ASN HN 52 ALA HN 2.80 (# 171:15 Unique 2.69, 2.72 A) &rst ixpk= 171, nxpk= 15, iat= 823, 837, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 53 LEU HN 52 ALA HN 2.80 (# 172:15 Unique 2.36, 2.42 A) &rst ixpk= 172, nxpk= 15, iat= 847, 837, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 51 ASN HA 52 ALA HN 3.50 (# 173:15 Unique 3.53, 3.55 A) &rst ixpk= 173, nxpk= 15, iat= 825, 837, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 52 ALA HA 52 ALA HN 3.50 (# 174:15 Unique 2.90, 2.92 A) &rst ixpk= 174, nxpk= 15, iat= 839, 837, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 51 ASN QB 52 ALA HN 3.50 (# 175:15 Unique 2.84, 3.51 A) &rst ixpk= 175, nxpk= 15, iat= -1, 837, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 827, 828, &end # # 49 PRO HG+ 52 ALA HN 5.50 (# 176:15 Unique 2.72, 3.83 A) &rst ixpk= 176, nxpk= 15, iat= -1, 837, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 798, 799, &end # # 49 PRO HG- 52 ALA HN 3.50 (# 177:15 Unique 2.72, 3.83 A) &rst ixpk= 177, nxpk= 15, iat= -1, 837, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 798, 799, &end # # 52 ALA QB 52 ALA HN 2.80 (# 178:15 Unique 2.48, 2.95 A) &rst ixpk= 178, nxpk= 15, iat= -1, 837, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 841, 842, 843, &end # # 82 GLY HN 81 GLU HN 3.50 (# 180:15 Unique 1.95, 2.59 A) &rst ixpk= 180, nxpk= 15, iat=1289,1274, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 80 LEU HA 81 GLU HN 3.50 (# 181:15 Unique 2.16, 2.31 A) &rst ixpk= 181, nxpk= 15, iat=1257,1274, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 81 GLU HA 81 GLU HN 4.50 (# 182:15 Unique 2.41, 2.86 A) &rst ixpk= 182, nxpk= 15, iat=1276,1274, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 81 GLU QB 81 GLU HN 3.50 (# 183:15 Unique 2.41, 3.28 A) &rst ixpk= 183, nxpk= 15, iat= -1,1274, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1278,1279, &end # # 80 LEU QB 81 GLU HN 3.50 (# 184:15 Unique 1.99, 3.19 A) &rst ixpk= 184, nxpk= 15, iat= -1,1274, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1259,1260, &end # # 49 PRO HA 50 GLU HN 2.80 (# 185:15 Unique 2.25, 2.30 A) &rst ixpk= 185, nxpk= 15, iat= 804, 808, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 50 GLU HA 50 GLU HN 3.50 (# 186:15 Unique 2.77, 2.79 A) &rst ixpk= 186, nxpk= 15, iat= 810, 808, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 49 PRO HB+ 50 GLU HN 4.50 (# 187:15 Unique 3.02, 3.42 A) &rst ixpk= 187, nxpk= 15, iat= -1, 808, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 801, 802, &end # # 50 GLU QB 50 GLU HN 2.80 (# 188:15 Unique 2.39, 2.46 A) &rst ixpk= 188, nxpk= 15, iat= -1, 808, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 812, 813, &end # # 51 ASN HN 50 GLU HN 4.50 (# 189:15 Unique 2.79, 2.91 A) &rst ixpk= 189, nxpk= 15, iat= 823, 808, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 50 GLU HG- 50 GLU HN 5.50 (# 190:15 Unique 4.41, 4.45 A) &rst ixpk= 190, nxpk= 15, iat= -1, 808, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 815, 816, &end # # 26 ASP HN 25 ALA HN 2.80 (# 191:15 Unique 2.40, 2.52 A) &rst ixpk= 191, nxpk= 15, iat= 422, 412, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 24 GLU HN 25 ALA HN 2.80 (# 192:15 Unique 2.49, 2.54 A) &rst ixpk= 192, nxpk= 15, iat= 397, 412, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 56 PHE QD 25 ALA HN 5.50 (# 193:15 Unique 3.61, 5.49 A) &rst ixpk= 193, nxpk= 15, iat= -1, 412, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 902, 910, &end # # 24 GLU HA 25 ALA HN 4.50 (# 194:15 Unique 3.50, 3.53 A) &rst ixpk= 194, nxpk= 15, iat= 399, 412, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 25 ALA HA 25 ALA HN 3.50 (# 195:15 Unique 2.86, 2.88 A) &rst ixpk= 195, nxpk= 15, iat= 414, 412, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 24 GLU HB2 25 ALA HN 4.50 (# 197:15 Unique 2.91, 3.18 A) &rst ixpk= 197, nxpk= 15, iat= 401, 412, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 25 ALA QB 25 ALA HN 2.80 (# 198:15 Unique 2.47, 2.92 A) &rst ixpk= 198, nxpk= 15, iat= -1, 412, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 416, 417, 418, &end # # 87 SER HB2 87 SER HN 4.50 (# 199:15 Unique 2.65, 3.25 A) &rst ixpk= 199, nxpk= 15, iat=1378,1374, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 32 GLY HN 87 SER HN 4.50 (# 200:15 Unique 3.84, 4.04 A) &rst ixpk= 200, nxpk= 15, iat= 531,1374, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 86 PHE HA 87 SER HN 2.80 (# 201:15 Unique 2.20, 2.26 A) &rst ixpk= 201, nxpk= 15, iat=1356,1374, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 87 SER HA 87 SER HN 3.50 (# 202:15 Unique 2.89, 2.97 A) &rst ixpk= 202, nxpk= 15, iat=1376,1374, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 33 TRP HA 87 SER HN 2.80 (# 203:15 Unique 2.12, 2.30 A) &rst ixpk= 203, nxpk= 15, iat= 540,1374, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 87 SER HB3 87 SER HN 4.50 (# 204:15 Unique 3.19, 3.43 A) &rst ixpk= 204, nxpk= 15, iat=1379,1374, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 33 TRP HB+ 87 SER HN 3.50 (# 205:15 Unique 3.02, 3.60 A) &rst ixpk= 205, nxpk= 15, iat= -1,1374, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 542, 543, &end # # 33 TRP HB- 87 SER HN 3.50 (# 206:15 Unique 3.02, 3.60 A) &rst ixpk= 206, nxpk= 15, iat= -1,1374, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 542, 543, &end # # 4 TYR HB2 5 ARG HN 4.50 (# 207:15 Unique 2.29, 2.59 A) &rst ixpk= 207, nxpk= 15, iat= 61, 78, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 76 GLU HA 5 ARG HN 3.50 (# 208:15 Unique 3.28, 3.41 A) &rst ixpk= 208, nxpk= 15, iat=1196, 78, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 75 THR QG2 75 THR HN 4.50 (# 209:15 Unique 4.59, 4.85 A) &rst ixpk= 209, nxpk= 15, iat= -1,1180, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1186,1187,1188, &end # # 57 VAL HN 56 PHE HN 2.80 (# 210:15 Unique 2.77, 2.81 A) &rst ixpk= 210, nxpk= 15, iat= 914, 894, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 55 SER HN 56 PHE HN 2.80 (# 211:15 Unique 2.81, 2.84 A) &rst ixpk= 211, nxpk= 15, iat= 883, 894, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 58 GLU HN 56 PHE HN 5.50 (# 212:15 Unique 4.04, 4.11 A) &rst ixpk= 212, nxpk= 15, iat= 930, 894, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 56 PHE QD 56 PHE HN 4.50 (# 213:15 Unique 4.32, 4.73 A) &rst ixpk= 213, nxpk= 15, iat= -1, 894, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 902, 910, &end # # 0 AMB 15-2:214 56 PHE HN 3.50 (# 214:15 Single Ambig) &rst ixpk= 214, nxpk= 15, iat= -1, 894, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 885, 839, &end # # 56 PHE HA 56 PHE HN 2.80 (# 215:15 Unique 2.83, 2.84 A) &rst ixpk= 215, nxpk= 15, iat= 896, 894, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 53 LEU HA 56 PHE HN 4.50 (# 216:15 Unique 3.24, 3.36 A) &rst ixpk= 216, nxpk= 15, iat= 849, 894, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 56 PHE HB3 56 PHE HN 2.80 (# 217:15 Unique 2.21, 2.48 A) &rst ixpk= 217, nxpk= 15, iat= 899, 894, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 56 PHE HB2 56 PHE HN 3.50 (# 218:15 Unique 2.36, 2.46 A) &rst ixpk= 218, nxpk= 15, iat= 898, 894, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 30 LEU QD+ 56 PHE HN 4.50 (# 219:15 Unique 4.34, 6.25 A) &rst ixpk= 219, nxpk= 15, iat= -1, 894, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 511, 512, 513, 515, 516, 517, &end # # 4 TYR HA 5 ARG HN 2.80 (# 220:15 Unique 2.23, 2.29 A) &rst ixpk= 220, nxpk= 15, iat= 59, 78, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 5 ARG HB3 0 AMB 15-1:221 3.50 (# 221:15 Single Ambig) &rst ixpk= 221, nxpk= 15, iat= 83, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 78,1180, &end # # 5 ARG HB2 5 ARG HN 4.50 (# 222:15 Unique 3.08, 3.19 A) &rst ixpk= 222, nxpk= 15, iat= 82, 78, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 15-2:224 0 AMB 15-1:224 3.50 (# 224:15 Double Ambig) &rst ixpk= 224, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 80, 104, igr2= 78,1180, &end # # 4 TYR HB3 5 ARG HN 4.50 (# 225:15 Unique 2.60, 3.54 A) &rst ixpk= 225, nxpk= 15, iat= 62, 78, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 75 THR HA 75 THR HN 3.50 (# 227:15 Unique 2.93, 2.94 A) &rst ixpk= 227, nxpk= 15, iat=1182,1180, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 75 THR HB 75 THR HN 3.50 (# 228:15 Unique 2.93, 2.99 A) &rst ixpk= 228, nxpk= 15, iat=1184,1180, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 74 VAL QG- 75 THR HN 3.50 (# 229:15 Unique 2.60, 4.07 A) &rst ixpk= 229, nxpk= 15, iat= -1,1180, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1170,1171,1172,1174,1175,1176, &end # # 74 VAL QG+ 75 THR HN 3.50 (# 230:15 Unique 2.60, 4.07 A) &rst ixpk= 230, nxpk= 15, iat= -1,1180, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1170,1171,1172,1174,1175,1176, &end # # 77 SER HB- 78 ARG HN 3.50 (# 231:15 Unique 2.43, 3.46 A) &rst ixpk= 231, nxpk= 15, iat= -1,1220, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1213,1214, &end # # 79 SER HN 78 ARG HN 2.80 (# 232:15 Unique 1.97, 2.47 A) &rst ixpk= 232, nxpk= 15, iat=1244,1220, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 77 SER HA 78 ARG HN 2.80 (# 233:15 Unique 2.18, 2.31 A) &rst ixpk= 233, nxpk= 15, iat=1211,1220, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 78 ARG HA 78 ARG HN 3.50 (# 234:15 Unique 2.89, 2.94 A) &rst ixpk= 234, nxpk= 15, iat=1222,1220, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 77 SER HB+ 78 ARG HN 4.50 (# 235:15 Unique 2.43, 3.46 A) &rst ixpk= 235, nxpk= 15, iat= -1,1220, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1213,1214, &end # # 78 ARG HB+ 78 ARG HN 3.50 (# 236:15 Unique 2.26, 2.96 A) &rst ixpk= 236, nxpk= 15, iat= -1,1220, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1224,1225, &end # # 36 ASN HA 36 ASN HN 3.50 (# 237:15 Unique 2.96, 2.98 A) &rst ixpk= 237, nxpk= 15, iat= 602, 600, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 35 LYS HA 36 ASN HN 2.80 (# 238:15 Unique 2.33, 2.39 A) &rst ixpk= 238, nxpk= 15, iat= 580, 600, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 18 ARG HD+ 36 ASN HN 4.50 (# 240:15 Unique 2.68, 3.20 A) &rst ixpk= 240, nxpk= 15, iat= -1, 600, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 292, 293, &end # # 0 AMB 15-2:241 36 ASN HN 2.80 (# 241:15 Single Ambig) &rst ixpk= 241, nxpk= 15, iat= -1, 600, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 292, 293, 604, &end # # 36 ASN HB3 36 ASN HN 3.50 (# 242:15 Unique 2.16, 2.27 A) &rst ixpk= 242, nxpk= 15, iat= 605, 600, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 35 LYS HB2 36 ASN HN 4.50 (# 243:15 Unique 2.53, 2.61 A) &rst ixpk= 243, nxpk= 15, iat= 582, 600, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 18 ARG HG+ 36 ASN HN 4.50 (# 244:15 Unique 4.49, 5.02 A) &rst ixpk= 244, nxpk= 15, iat= -1, 600, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 289, 290, &end # # 0 AMB 15-2:245 78 ARG HN 2.80 (# 245:15 Single Ambig) &rst ixpk= 245, nxpk= 15, iat= -1,1220, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1=1227,1228,1224,1225, &end # # 8 VAL HN 42 VAL HN 3.50 (# 246:15 Unique 2.64, 2.69 A) &rst ixpk= 246, nxpk= 15, iat= 140, 693, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 41 ARG HA 42 VAL HN 2.80 (# 247:15 Unique 2.35, 2.41 A) &rst ixpk= 247, nxpk= 15, iat= 671, 693, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 37 ARG HD- 42 VAL HN 4.50 (# 248:15 Unique 3.65, 5.46 A) &rst ixpk= 248, nxpk= 15, iat= -1, 693, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 624, 625, &end # # 8 VAL HB 42 VAL HN 3.50 (# 249:15 Unique 3.11, 3.28 A) &rst ixpk= 249, nxpk= 15, iat= 144, 693, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 41 ARG QB 42 VAL HN 2.80 (# 250:15 Unique 2.25, 3.05 A) &rst ixpk= 250, nxpk= 15, iat= -1, 693, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 673, 674, &end # # 42 VAL HB 42 VAL HN 2.80 (# 251:15 Unique 2.43, 2.57 A) &rst ixpk= 251, nxpk= 15, iat= 697, 693, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 15-2:252 42 VAL HN 2.80 (# 252:15 Single Ambig) &rst ixpk= 252, nxpk= 15, iat= -1, 693, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 699, 700, 701, 703, 704, 705, 699, 700, 701, 703, 704, 705, &end # # 0 AMB 15-2:253 42 VAL HN 5.50 (# 253:15 Single Ambig) &rst ixpk= 253, nxpk= 15, iat= -1, 693, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 146, 147, 148, 150, 151, 152, 737, 738, 739, &end # # 7 ILE QG2 42 VAL HN 4.50 (# 254:15 Unique 3.82, 4.46 A) &rst ixpk= 254, nxpk= 15, iat= -1, 693, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 127, 128, 129, &end # # 12 VAL QG- 42 VAL HN 3.50 (# 255:15 Unique 2.97, 4.94 A) &rst ixpk= 255, nxpk= 15, iat= -1, 693, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 205, 206, 207, 209, 210, 211, &end # # 1 MET HB- 2 LEU HN 3.50 (# 256:15 Unique 2.13, 3.18 A) &rst ixpk= 256, nxpk= 15, iat= -1, 21, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 8, 9, &end # # 2 LEU HG 2 LEU HN 5.50 (# 257:15 Unique 4.42, 4.57 A) &rst ixpk= 257, nxpk= 15, iat= 28, 21, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 15-2:258 2 LEU HN 4.50 (# 258:15 Single Ambig) &rst ixpk= 258, nxpk= 15, iat= -1, 21, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 30, 31, 32, 34, 35, 36, 30, 31, 32, 34, 35, 36, &end # # 2 LEU HA 2 LEU HN 3.50 (# 259:15 Unique 2.92, 2.95 A) &rst ixpk= 259, nxpk= 15, iat= 23, 21, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 1 MET HA 2 LEU HN 2.80 (# 260:15 Unique 2.30, 2.47 A) &rst ixpk= 260, nxpk= 15, iat= 6, 21, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 1 MET HB+ 2 LEU HN 5.50 (# 261:15 Unique 2.13, 3.18 A) &rst ixpk= 261, nxpk= 15, iat= -1, 21, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 8, 9, &end # # 2 LEU HB- 2 LEU HN 2.80 (# 262:15 Unique 2.56, 2.88 A) &rst ixpk= 262, nxpk= 15, iat= -1, 21, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 25, 26, &end # # 41 ARG HG+ 42 VAL HN 4.50 (# 263:15 Unique 3.28, 3.91 A) &rst ixpk= 263, nxpk= 15, iat= -1, 693, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 676, 677, &end # # 45 LEU HN 33 TRP HN 3.50 (# 264:15 Unique 2.80, 2.89 A) &rst ixpk= 264, nxpk= 15, iat= 743, 538, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 86 PHE QE 33 TRP HN 3.50 (# 265:15 Unique 3.04, 4.35 A) &rst ixpk= 265, nxpk= 15, iat= -1, 538, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1364,1368, &end # # 46 ALA HA 33 TRP HN 4.50 (# 266:15 Unique 3.49, 3.56 A) &rst ixpk= 266, nxpk= 15, iat= 764, 538, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 32 GLY HA+ 33 TRP HN 2.80 (# 267:15 Unique 2.23, 2.61 A) &rst ixpk= 267, nxpk= 15, iat= -1, 538, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 533, 534, &end # # 32 GLY HA- 33 TRP HN 2.80 (# 268:15 Unique 2.23, 2.61 A) &rst ixpk= 268, nxpk= 15, iat= -1, 538, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 533, 534, &end # # 0 AMB 15-2:269 42 VAL HN 3.50 (# 269:15 Single Ambig) &rst ixpk= 269, nxpk= 15, iat= -1, 693, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 699, 700, 701, 703, 704, 705, 699, 700, 701, 703, 704, 705, &end # # 45 LEU HB- 33 TRP HN 3.50 (# 271:15 Unique 3.19, 4.07 A) &rst ixpk= 271, nxpk= 15, iat= -1, 538, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 747, 748, &end # # 0 AMB 15-2:272 33 TRP HN 4.50 (# 272:15 Single Ambig) &rst ixpk= 272, nxpk= 15, iat= -1, 538, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 562,1374, &end # # 45 LEU HB+ 33 TRP HN 3.50 (# 273:15 Unique 3.19, 4.07 A) &rst ixpk= 273, nxpk= 15, iat= -1, 538, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 747, 748, &end # # 49 PRO HA 2 LEU HN 4.50 (# 274:15 Unique 3.18, 3.41 A) &rst ixpk= 274, nxpk= 15, iat= 804, 21, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 53 LEU QD- 2 LEU HN 3.50 (# 275:15 Unique 3.50, 5.44 A) &rst ixpk= 275, nxpk= 15, iat= -1, 21, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 856, 857, 858, 860, 861, 862, &end # # 87 SER HA 88 ILE HN 2.80 (# 276:15 Unique 2.15, 2.22 A) &rst ixpk= 276, nxpk= 15, iat=1376,1385, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 88 ILE HA 88 ILE HN 3.50 (# 277:15 Unique 2.96, 2.97 A) &rst ixpk= 277, nxpk= 15, iat=1387,1385, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 87 SER HB2 88 ILE HN 4.50 (# 278:15 Unique 3.23, 3.40 A) &rst ixpk= 278, nxpk= 15, iat=1378,1385, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 87 SER HB3 88 ILE HN 4.50 (# 279:15 Unique 2.76, 3.52 A) &rst ixpk= 279, nxpk= 15, iat=1379,1385, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 88 ILE HG1- 88 ILE HN 2.80 (# 280:15 Unique 2.40, 3.31 A) &rst ixpk= 280, nxpk= 15, iat= -1,1385, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1395,1396, &end # # 88 ILE HB 88 ILE HN 3.50 (# 281:15 Unique 2.38, 2.47 A) &rst ixpk= 281, nxpk= 15, iat=1389,1385, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 88 ILE QD1 88 ILE HN 3.50 (# 282:15 Unique 3.75, 4.44 A) &rst ixpk= 282, nxpk= 15, iat= -1,1385, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1398,1399,1400, &end # # 88 ILE HG1+ 88 ILE HN 3.50 (# 283:15 Unique 2.40, 3.31 A) &rst ixpk= 283, nxpk= 15, iat= -1,1385, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1395,1396, &end # # 88 ILE QG2 88 ILE HN 5.50 (# 284:15 Unique 4.30, 4.59 A) &rst ixpk= 284, nxpk= 15, iat= -1,1385, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1=1391,1392,1393, &end # # 13 GLN HE2+ 37 ARG HN 3.50 (# 285:15 Unique 7.54, 8.29 A) &rst ixpk= 285, nxpk= 15, iat= -1, 614, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 227, 228, &end # # 37 ARG HA 37 ARG HN 3.50 (# 286:15 Unique 2.96, 2.98 A) &rst ixpk= 286, nxpk= 15, iat= 616, 614, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 36 ASN HB3 37 ARG HN 5.50 (# 287:15 Unique 3.86, 4.25 A) &rst ixpk= 287, nxpk= 15, iat= 605, 614, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 37 ARG HB3 37 ARG HN 4.50 (# 288:15 Unique 3.56, 3.60 A) &rst ixpk= 288, nxpk= 15, iat= 619, 614, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 37 ARG HG+ 37 ARG HN 4.50 (# 289:15 Unique 2.75, 3.54 A) &rst ixpk= 289, nxpk= 15, iat= -1, 614, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 621, 622, &end # # 0 AMB 15-2:290 37 ARG HN 4.50 (# 290:15 Single Ambig) &rst ixpk= 290, nxpk= 15, iat= -1, 614, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 699, 700, 701, 703, 704, 705, 699, 700, 701, 703, 704, 705, &end # # 37 ARG HE 37 ARG HN 5.50 (# 291:15 Unique 4.75, 5.33 A) &rst ixpk= 291, nxpk= 15, iat= 627, 614, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 36 ASN HA 37 ARG HN 2.80 (# 292:15 Unique 2.19, 2.28 A) &rst ixpk= 292, nxpk= 15, iat= 602, 614, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 42 VAL HA 37 ARG HN 3.50 (# 293:15 Unique 2.93, 3.14 A) &rst ixpk= 293, nxpk= 15, iat= 695, 614, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 37 ARG HB2 37 ARG HN 2.80 (# 294:15 Unique 2.27, 2.37 A) &rst ixpk= 294, nxpk= 15, iat= 618, 614, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 37 ARG HG- 37 ARG HN 4.50 (# 295:15 Unique 2.75, 3.54 A) &rst ixpk= 295, nxpk= 15, iat= -1, 614, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 621, 622, &end # # 90 TYR HN 91 SER HN 3.50 (# 297:15 Unique 2.64, 2.73 A) &rst ixpk= 297, nxpk= 15, iat=1420,1441, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 90 TYR HA 91 SER HN 3.50 (# 299:15 Unique 3.48, 3.51 A) &rst ixpk= 299, nxpk= 15, iat=1422,1441, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 91 SER HA 91 SER HN 3.50 (# 300:15 Unique 2.72, 2.77 A) &rst ixpk= 300, nxpk= 15, iat=1443,1441, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 91 SER QB 91 SER HN 3.50 (# 301:15 Unique 2.56, 3.08 A) &rst ixpk= 301, nxpk= 15, iat= -1,1441, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1445,1446, &end # # 90 TYR HB2 91 SER HN 4.50 (# 302:15 Unique 3.93, 4.05 A) &rst ixpk= 302, nxpk= 15, iat=1424,1441, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 90 TYR HB3 91 SER HN 4.50 (# 303:15 Unique 2.84, 3.11 A) &rst ixpk= 303, nxpk= 15, iat=1425,1441, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 89 VAL QG+ 91 SER HN 3.50 (# 304:15 Unique 1.96, 4.57 A) &rst ixpk= 304, nxpk= 15, iat= -1,1441, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1410,1411,1412,1414,1415,1416, &end # # 0 AMB 15-2:305 73 SER HN 4.50 (# 305:15 Single Ambig) &rst ixpk= 305, nxpk= 15, iat= -1,1153, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 104, 123, &end # # 7 ILE HN 73 SER HN 3.50 (# 306:15 Unique 2.64, 2.71 A) &rst ixpk= 306, nxpk= 15, iat= 121,1153, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 72 ILE HA 73 SER HN 2.80 (# 307:15 Unique 2.27, 2.28 A) &rst ixpk= 307, nxpk= 15, iat=1136,1153, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 73 SER HA 73 SER HN 3.50 (# 308:15 Unique 2.97, 2.98 A) &rst ixpk= 308, nxpk= 15, iat=1155,1153, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 15-2:309 73 SER HN 2.80 (# 309:15 Single Ambig) &rst ixpk= 309, nxpk= 15, iat= -1,1153, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1=1157,1158,1157,1158, &end # # 7 ILE HB 73 SER HN 3.50 (# 310:15 Unique 3.39, 3.51 A) &rst ixpk= 310, nxpk= 15, iat= 125,1153, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 72 ILE HB 73 SER HN 4.50 (# 311:15 Unique 4.05, 4.09 A) &rst ixpk= 311, nxpk= 15, iat=1138,1153, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 15-2:312 73 SER HN 3.50 (# 312:15 Single Ambig) &rst ixpk= 312, nxpk= 15, iat= -1,1153, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1=1140,1141,1142,1170,1171,1172,1174,1175,1176, 127, 128, 129, &end # # 47 GLU HN 31 ALA HN 3.50 (# 313:15 Unique 2.55, 2.81 A) &rst ixpk= 313, nxpk= 15, iat= 772, 521, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 31 ALA HA 31 ALA HN 3.50 (# 314:15 Unique 2.97, 2.98 A) &rst ixpk= 314, nxpk= 15, iat= 523, 521, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 30 LEU HA 31 ALA HN 2.80 (# 315:15 Unique 2.29, 2.39 A) &rst ixpk= 315, nxpk= 15, iat= 504, 521, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 47 GLU QB 31 ALA HN 5.50 (# 316:15 Unique 3.05, 4.11 A) &rst ixpk= 316, nxpk= 15, iat= -1, 521, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 776, 777, &end # # 31 ALA QB 31 ALA HN 2.80 (# 317:15 Unique 2.54, 3.18 A) &rst ixpk= 317, nxpk= 15, iat= -1, 521, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 525, 526, 527, &end # # 30 LEU HB2 31 ALA HN 4.50 (# 318:15 Unique 3.49, 3.68 A) &rst ixpk= 318, nxpk= 15, iat= 506, 521, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 30 LEU HB3 31 ALA HN 3.50 (# 319:15 Unique 2.25, 2.44 A) &rst ixpk= 319, nxpk= 15, iat= 507, 521, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 30 LEU QD- 31 ALA HN 3.50 (# 320:15 Unique 3.31, 4.89 A) &rst ixpk= 320, nxpk= 15, iat= -1, 521, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 511, 512, 513, 515, 516, 517, &end # # 0 AMB 15-2:321 59 ALA HN 4.50 (# 321:15 Single Ambig) &rst ixpk= 321, nxpk= 15, iat= -1, 945, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 937, 938, 918, &end # # 58 GLU QB 59 ALA HN 2.80 (# 322:15 Unique 2.62, 3.14 A) &rst ixpk= 322, nxpk= 15, iat= -1, 945, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 934, 935, &end # # 60 VAL HN 59 ALA HN 2.80 (# 323:15 Unique 2.66, 2.71 A) &rst ixpk= 323, nxpk= 15, iat= 955, 945, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 58 GLU HN 59 ALA HN 2.80 (# 325:15 Unique 2.80, 2.81 A) &rst ixpk= 325, nxpk= 15, iat= 930, 945, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 59 ALA HA 59 ALA HN 2.80 (# 326:15 Unique 2.86, 2.88 A) &rst ixpk= 326, nxpk= 15, iat= 947, 945, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 58 GLU HA 59 ALA HN 3.50 (# 328:15 Unique 3.55, 3.57 A) &rst ixpk= 328, nxpk= 15, iat= 932, 945, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 61 LYS HG+ 59 ALA HN 4.50 (# 330:15 Unique 4.64, 5.27 A) &rst ixpk= 330, nxpk= 15, iat= -1, 945, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 978, 979, &end # # 59 ALA QB 59 ALA HN 2.80 (# 331:15 Unique 2.51, 2.91 A) &rst ixpk= 331, nxpk= 15, iat= -1, 945, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 949, 950, 951, &end # # 25 ALA HN 26 ASP HN 2.80 (# 333:15 Unique 2.40, 2.52 A) &rst ixpk= 333, nxpk= 15, iat= 412, 422, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 27 LYS HN 26 ASP HN 2.80 (# 334:15 Unique 2.77, 2.80 A) &rst ixpk= 334, nxpk= 15, iat= 434, 422, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 26 ASP HA 26 ASP HN 2.80 (# 335:15 Unique 2.78, 2.79 A) &rst ixpk= 335, nxpk= 15, iat= 424, 422, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 23 MET HA 26 ASP HN 3.50 (# 336:15 Unique 3.22, 3.26 A) &rst ixpk= 336, nxpk= 15, iat= 382, 422, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 25 ALA HA 26 ASP HN 4.50 (# 337:15 Unique 3.55, 3.57 A) &rst ixpk= 337, nxpk= 15, iat= 414, 422, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 26 ASP HB2 26 ASP HN 2.80 (# 338:15 Unique 2.37, 2.42 A) &rst ixpk= 338, nxpk= 15, iat= 426, 422, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 26 ASP HB3 26 ASP HN 3.50 (# 339:15 Unique 2.61, 2.67 A) &rst ixpk= 339, nxpk= 15, iat= 427, 422, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 25 ALA QB 26 ASP HN 2.80 (# 340:15 Unique 2.46, 3.31 A) &rst ixpk= 340, nxpk= 15, iat= -1, 422, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 416, 417, 418, &end # # 72 ILE HG1+ 73 SER HN 3.50 (# 341:15 Unique 2.50, 2.72 A) &rst ixpk= 341, nxpk= 15, iat= -1,1153, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1144,1145, &end # # 72 ILE HG1- 73 SER HN 2.80 (# 342:15 Unique 2.50, 2.72 A) &rst ixpk= 342, nxpk= 15, iat= -1,1153, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1144,1145, &end # # 71 ASP HB- 71 ASP HN 3.50 (# 344:15 Unique 2.86, 3.24 A) &rst ixpk= 344, nxpk= 15, iat= -1,1122, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1126,1127, &end # # 70 THR HN 71 ASP HN 2.80 (# 345:15 Unique 1.92, 1.97 A) &rst ixpk= 345, nxpk= 15, iat=1108,1122, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 9 ASP HN 71 ASP HN 3.50 (# 346:15 Unique 2.91, 2.99 A) &rst ixpk= 346, nxpk= 15, iat= 156,1122, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 71 ASP HA 71 ASP HN 4.50 (# 347:15 Unique 2.87, 2.88 A) &rst ixpk= 347, nxpk= 15, iat=1124,1122, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 70 THR HA 71 ASP HN 3.50 (# 348:15 Unique 3.49, 3.51 A) &rst ixpk= 348, nxpk= 15, iat=1110,1122, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 15-2:349 71 ASP HN 3.50 (# 349:15 Single Ambig) &rst ixpk= 349, nxpk= 15, iat= -1,1122, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1126,1127, 161, &end # # 70 THR QG2 71 ASP HN 4.50 (# 350:15 Unique 4.60, 5.14 A) &rst ixpk= 350, nxpk= 15, iat= -1,1122, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1114,1115,1116, &end # # 0 AMB 15-2:351 71 ASP HN 2.80 (# 351:15 Single Ambig) &rst ixpk= 351, nxpk= 15, iat= -1,1122, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1=1098,1099,1100,1102,1103,1104,1098,1099,1100,1102, 1103,1104, &end # # 19 TYR HN 20 PHE HN 3.50 (# 352:15 Unique 2.59, 2.61 A) &rst ixpk= 352, nxpk= 15, iat= 306, 327, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 21 VAL HN 20 PHE HN 3.50 (# 353:15 Unique 2.80, 2.81 A) &rst ixpk= 353, nxpk= 15, iat= 347, 327, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 19 TYR HA 20 PHE HN 4.50 (# 354:15 Unique 3.57, 3.57 A) &rst ixpk= 354, nxpk= 15, iat= 308, 327, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 20 PHE HA 20 PHE HN 2.80 (# 355:15 Unique 2.83, 2.84 A) &rst ixpk= 355, nxpk= 15, iat= 329, 327, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 20 PHE HB+ 20 PHE HN 2.80 (# 356:15 Unique 2.23, 2.55 A) &rst ixpk= 356, nxpk= 15, iat= -1, 327, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 331, 332, &end # # 20 PHE HB- 20 PHE HN 2.80 (# 357:15 Unique 2.23, 2.55 A) &rst ixpk= 357, nxpk= 15, iat= -1, 327, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 331, 332, &end # # 19 TYR HB3 20 PHE HN 3.50 (# 358:15 Unique 2.71, 3.07 A) &rst ixpk= 358, nxpk= 15, iat= 311, 327, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 52 ALA HA 53 LEU HN 4.50 (# 360:15 Unique 3.55, 3.56 A) &rst ixpk= 360, nxpk= 15, iat= 839, 847, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 53 LEU QD- 53 LEU HN 3.50 (# 363:15 Unique 3.46, 4.52 A) &rst ixpk= 363, nxpk= 15, iat= -1, 847, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 856, 857, 858, 860, 861, 862, &end # # 71 ASP HN 70 THR HN 2.80 (# 364:15 Unique 1.92, 1.97 A) &rst ixpk= 364, nxpk= 15, iat=1122,1108, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 10 GLY HA+ 70 THR HN 2.80 (# 365:15 Unique 2.43, 2.96 A) &rst ixpk= 365, nxpk= 15, iat= -1,1108, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 170, 171, &end # # 69 VAL HA 70 THR HN 2.80 (# 366:15 Unique 2.22, 2.25 A) &rst ixpk= 366, nxpk= 15, iat=1094,1108, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 10 GLY HA- 70 THR HN 3.50 (# 367:15 Unique 2.43, 2.96 A) &rst ixpk= 367, nxpk= 15, iat= -1,1108, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 170, 171, &end # # 0 AMB 15-2:368 70 THR HN 3.50 (# 368:15 Single Ambig) &rst ixpk= 368, nxpk= 15, iat= -1,1108, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1=1098,1099,1100,1102,1103,1104,1098,1099,1100,1102, 1103,1104, &end # # 70 THR HA 70 THR HN 3.50 (# 369:15 Unique 2.97, 2.98 A) &rst ixpk= 369, nxpk= 15, iat=1110,1108, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 70 THR QG2 70 THR HN 2.80 (# 370:15 Unique 2.95, 3.72 A) &rst ixpk= 370, nxpk= 15, iat= -1,1108, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1=1114,1115,1116, &end # # 46 ALA HA 47 GLU HN 2.80 (# 371:15 Unique 2.26, 2.32 A) &rst ixpk= 371, nxpk= 15, iat= 764, 772, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 32 GLY HA+ 47 GLU HN 4.50 (# 372:15 Unique 3.54, 4.05 A) &rst ixpk= 372, nxpk= 15, iat= -1, 772, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 533, 534, &end # # 46 ALA QB 47 GLU HN 2.80 (# 373:15 Unique 2.39, 3.35 A) &rst ixpk= 373, nxpk= 15, iat= -1, 772, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 766, 767, 768, &end # # 31 ALA HN 47 GLU HN 3.50 (# 374:15 Unique 2.55, 2.81 A) &rst ixpk= 374, nxpk= 15, iat= 521, 772, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 47 GLU HA 47 GLU HN 4.50 (# 375:15 Unique 2.96, 2.97 A) &rst ixpk= 375, nxpk= 15, iat= 774, 772, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 47 GLU HG- 47 GLU HN 3.50 (# 376:15 Unique 2.54, 3.44 A) &rst ixpk= 376, nxpk= 15, iat= -1, 772, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 779, 780, &end # # 47 GLU QB 47 GLU HN 3.50 (# 377:15 Unique 2.42, 3.22 A) &rst ixpk= 377, nxpk= 15, iat= -1, 772, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 776, 777, &end # # 31 ALA QB 47 GLU HN 4.50 (# 378:15 Unique 3.64, 4.63 A) &rst ixpk= 378, nxpk= 15, iat= -1, 772, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 525, 526, 527, &end # # 11 ARG HN 68 LYS HN 4.50 (# 379:15 Unique 3.28, 3.40 A) &rst ixpk= 379, nxpk= 15, iat= 175,1070, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 11 ARG HA 68 LYS HN 5.50 (# 380:15 Unique 4.48, 4.57 A) &rst ixpk= 380, nxpk= 15, iat= 177,1070, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 68 LYS HA 68 LYS HN 4.50 (# 381:15 Unique 2.91, 2.93 A) &rst ixpk= 381, nxpk= 15, iat=1072,1070, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 15-2:382 68 LYS HN 4.50 (# 382:15 Single Ambig) &rst ixpk= 382, nxpk= 15, iat= -1,1070, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 201,1094, &end # # 67 SER QB 68 LYS HN 2.80 (# 383:15 Unique 2.34, 3.03 A) &rst ixpk= 383, nxpk= 15, iat= -1,1070, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1063,1064, &end # # 11 ARG HB+ 68 LYS HN 3.50 (# 384:15 Unique 2.26, 3.27 A) &rst ixpk= 384, nxpk= 15, iat= -1,1070, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 179, 180, &end # # 68 LYS HB- 68 LYS HN 2.80 (# 385:15 Unique 2.90, 3.23 A) &rst ixpk= 385, nxpk= 15, iat= -1,1070, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1074,1075, &end # # 12 VAL QG+ 68 LYS HN 4.50 (# 386:15 Unique 3.53, 5.47 A) &rst ixpk= 386, nxpk= 15, iat= -1,1070, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 205, 206, 207, 209, 210, 211, &end # # 54 GLN HN 53 LEU HN 2.80 (# 387:15 Unique 2.68, 2.78 A) &rst ixpk= 387, nxpk= 15, iat= 866, 847, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 52 ALA HN 53 LEU HN 2.80 (# 388:15 Unique 2.36, 2.42 A) &rst ixpk= 388, nxpk= 15, iat= 837, 847, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 15-2:389 53 LEU HN 2.80 (# 389:15 Single Ambig) &rst ixpk= 389, nxpk= 15, iat= -1, 847, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 851, 841, 842, 843, &end # # 53 LEU QD+ 53 LEU HN 4.50 (# 391:15 Unique 3.46, 4.52 A) &rst ixpk= 391, nxpk= 15, iat= -1, 847, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 856, 857, 858, 860, 861, 862, &end # # 53 LEU HA 53 LEU HN 3.50 (# 392:15 Unique 2.84, 2.86 A) &rst ixpk= 392, nxpk= 15, iat= 849, 847, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 53 LEU HB3 53 LEU HN 3.50 (# 393:15 Unique 3.54, 3.58 A) &rst ixpk= 393, nxpk= 15, iat= 852, 847, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 22 GLN HN 21 VAL HN 3.50 (# 394:15 Unique 2.79, 2.80 A) &rst ixpk= 394, nxpk= 15, iat= 363, 347, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 20 PHE HN 21 VAL HN 3.50 (# 395:15 Unique 2.80, 2.81 A) &rst ixpk= 395, nxpk= 15, iat= 327, 347, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 20 PHE QD 21 VAL HN 5.50 (# 396:15 Unique 2.84, 4.29 A) &rst ixpk= 396, nxpk= 15, iat= -1, 347, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 335, 343, &end # # 18 ARG HA 21 VAL HN 5.50 (# 397:15 Unique 3.41, 3.50 A) &rst ixpk= 397, nxpk= 15, iat= 284, 347, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 20 PHE HB+ 21 VAL HN 3.50 (# 398:15 Unique 2.56, 3.34 A) &rst ixpk= 398, nxpk= 15, iat= -1, 347, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 331, 332, &end # # 20 PHE HB- 21 VAL HN 3.50 (# 399:15 Unique 2.56, 3.34 A) &rst ixpk= 399, nxpk= 15, iat= -1, 347, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 331, 332, &end # # 21 VAL HA 21 VAL HN 3.50 (# 400:15 Unique 2.83, 2.83 A) &rst ixpk= 400, nxpk= 15, iat= 349, 347, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 21 VAL HB 21 VAL HN 2.80 (# 401:15 Unique 2.32, 2.38 A) &rst ixpk= 401, nxpk= 15, iat= 351, 347, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 21 VAL QG+ 21 VAL HN 3.50 (# 403:15 Unique 2.23, 3.83 A) &rst ixpk= 403, nxpk= 15, iat= -1, 347, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 353, 354, 355, 357, 358, 359, &end # # 21 VAL QG- 21 VAL HN 2.80 (# 404:15 Unique 2.23, 3.83 A) &rst ixpk= 404, nxpk= 15, iat= -1, 347, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 353, 354, 355, 357, 358, 359, &end # # 26 ASP HN 27 LYS HN 3.50 (# 405:15 Unique 2.77, 2.80 A) &rst ixpk= 405, nxpk= 15, iat= 422, 434, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 28 ARG HN 27 LYS HN 3.50 (# 406:15 Unique 2.94, 3.04 A) &rst ixpk= 406, nxpk= 15, iat= 456, 434, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 26 ASP HA 27 LYS HN 4.50 (# 407:15 Unique 3.52, 3.53 A) &rst ixpk= 407, nxpk= 15, iat= 424, 434, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 27 LYS HA 27 LYS HN 2.80 (# 408:15 Unique 2.72, 2.75 A) &rst ixpk= 408, nxpk= 15, iat= 436, 434, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 24 GLU HA 27 LYS HN 3.50 (# 409:15 Unique 2.89, 3.07 A) &rst ixpk= 409, nxpk= 15, iat= 399, 434, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 15-2:410 27 LYS HN 4.50 (# 410:15 Single Ambig) &rst ixpk= 410, nxpk= 15, iat= -1, 434, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 426, 447, 448, &end # # 26 ASP HB3 27 LYS HN 4.50 (# 411:15 Unique 2.48, 2.59 A) &rst ixpk= 411, nxpk= 15, iat= 427, 434, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 27 LYS QB 27 LYS HN 2.80 (# 412:15 Unique 2.24, 2.56 A) &rst ixpk= 412, nxpk= 15, iat= -1, 434, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 438, 439, &end # # 57 VAL QG- 57 VAL HN 3.50 (# 415:15 Unique 2.18, 3.88 A) &rst ixpk= 415, nxpk= 15, iat= -1, 914, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 920, 921, 922, 924, 925, 926, &end # # 72 ILE HA 72 ILE HN 3.50 (# 416:15 Unique 2.88, 2.89 A) &rst ixpk= 416, nxpk= 15, iat=1136,1134, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 71 ASP HA 72 ILE HN 2.80 (# 417:15 Unique 2.31, 2.37 A) &rst ixpk= 417, nxpk= 15, iat=1124,1134, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 71 ASP HB+ 72 ILE HN 3.50 (# 418:15 Unique 3.75, 3.93 A) &rst ixpk= 418, nxpk= 15, iat= -1,1134, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1126,1127, &end # # 71 ASP HB- 72 ILE HN 3.50 (# 419:15 Unique 3.75, 3.93 A) &rst ixpk= 419, nxpk= 15, iat= -1,1134, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1126,1127, &end # # 72 ILE HB 72 ILE HN 3.50 (# 420:15 Unique 3.35, 3.44 A) &rst ixpk= 420, nxpk= 15, iat=1138,1134, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 72 ILE QG2 72 ILE HN 2.80 (# 421:15 Unique 2.51, 3.38 A) &rst ixpk= 421, nxpk= 15, iat= -1,1134, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1=1140,1141,1142, &end # # 21 VAL HN 22 GLN HN 2.80 (# 422:15 Unique 2.79, 2.80 A) &rst ixpk= 422, nxpk= 15, iat= 347, 363, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 23 MET HN 22 GLN HN 2.80 (# 423:15 Unique 2.82, 2.83 A) &rst ixpk= 423, nxpk= 15, iat= 380, 363, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 19 TYR HA 22 GLN HN 4.50 (# 424:15 Unique 3.18, 3.26 A) &rst ixpk= 424, nxpk= 15, iat= 308, 363, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 22 GLN HA 22 GLN HN 3.50 (# 425:15 Unique 2.84, 2.85 A) &rst ixpk= 425, nxpk= 15, iat= 365, 363, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 22 GLN HB2 22 GLN HN 2.80 (# 426:15 Unique 2.67, 2.70 A) &rst ixpk= 426, nxpk= 15, iat= 367, 363, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 21 VAL HB 22 GLN HN 3.50 (# 427:15 Unique 2.68, 2.75 A) &rst ixpk= 427, nxpk= 15, iat= 351, 363, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 22 GLN HB3 22 GLN HN 2.80 (# 428:15 Unique 2.24, 2.26 A) &rst ixpk= 428, nxpk= 15, iat= 368, 363, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 21 VAL QG+ 22 GLN HN 3.50 (# 429:15 Unique 3.49, 4.63 A) &rst ixpk= 429, nxpk= 15, iat= -1, 363, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 353, 354, 355, 357, 358, 359, &end # # 0 AMB 15-2:430 22 GLN HN 3.50 (# 430:15 Single Ambig) &rst ixpk= 430, nxpk= 15, iat= -1, 363, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 353, 354, 355, 357, 358, 359,1395,1396, &end # # 17 PHE HN 16 GLY HN 4.50 (# 432:15 Unique 2.45, 2.81 A) &rst ixpk= 432, nxpk= 15, iat= 262, 255, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 15 VAL HN 16 GLY HN 3.50 (# 433:15 Unique 1.94, 2.10 A) &rst ixpk= 433, nxpk= 15, iat= 239, 255, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 16 GLY QA 16 GLY HN 3.50 (# 434:15 Unique 2.27, 2.56 A) &rst ixpk= 434, nxpk= 15, iat= -1, 255, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 257, 258, &end # # 20 PHE HN 19 TYR HN 3.50 (# 435:15 Unique 2.59, 2.61 A) &rst ixpk= 435, nxpk= 15, iat= 327, 306, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 15-2:436 19 TYR HN 3.50 (# 436:15 Single Ambig) &rst ixpk= 436, nxpk= 15, iat= -1, 306, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 308, 257, 258, &end # # 19 TYR HB2 19 TYR HN 3.50 (# 437:15 Unique 2.43, 2.50 A) &rst ixpk= 437, nxpk= 15, iat= 310, 306, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 19 TYR HB3 19 TYR HN 3.50 (# 438:15 Unique 2.53, 2.94 A) &rst ixpk= 438, nxpk= 15, iat= 311, 306, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 56 PHE HN 57 VAL HN 2.80 (# 440:15 Unique 2.77, 2.81 A) &rst ixpk= 440, nxpk= 15, iat= 894, 914, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 59 ALA HN 57 VAL HN 5.50 (# 441:15 Unique 4.21, 4.28 A) &rst ixpk= 441, nxpk= 15, iat= 945, 914, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 58 GLU HN 57 VAL HN 2.80 (# 442:15 Unique 2.71, 2.78 A) &rst ixpk= 442, nxpk= 15, iat= 930, 914, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 56 PHE QD 57 VAL HN 4.50 (# 443:15 Unique 2.87, 4.80 A) &rst ixpk= 443, nxpk= 15, iat= -1, 914, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 902, 910, &end # # 57 VAL HA 57 VAL HN 2.80 (# 447:15 Unique 2.83, 2.84 A) &rst ixpk= 447, nxpk= 15, iat= 916, 914, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 57 VAL HB 57 VAL HN 3.50 (# 448:15 Unique 2.59, 2.70 A) &rst ixpk= 448, nxpk= 15, iat= 918, 914, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 57 VAL QG+ 57 VAL HN 2.80 (# 450:15 Unique 2.18, 3.88 A) &rst ixpk= 450, nxpk= 15, iat= -1, 914, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 920, 921, 922, 924, 925, 926, &end # # 84 HIS HB+ 85 ARG HN 3.50 (# 452:15 Unique 2.12, 3.31 A) &rst ixpk= 452, nxpk= 15, iat= -1,1330, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1317,1318, &end # # 85 ARG HB+ 85 ARG HN 3.50 (# 453:15 Unique 2.68, 3.46 A) &rst ixpk= 453, nxpk= 15, iat= -1,1330, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1334,1335, &end # # 85 ARG HG+ 85 ARG HN 3.50 (# 454:15 Unique 2.52, 3.56 A) &rst ixpk= 454, nxpk= 15, iat= -1,1330, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1337,1338, &end # # 31 ALA QB 85 ARG HN 3.50 (# 455:15 Unique 2.16, 3.52 A) &rst ixpk= 455, nxpk= 15, iat= -1,1330, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 525, 526, 527, &end # # 0 AMB 15-2:456 0 AMB 15-1:456 3.50 (# 456:15 Double Ambig) &rst ixpk= 456, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.76, r4= 7.26, igr1=1144,1145,1098,1099,1100,1102,1103,1104,1098,1099, 1100,1102,1103,1104, 920, 921, 922, 924, 925, 926, 146, 147, 148, 150, 151, 152, igr2=1134, 955, &end # # 25 ALA HN 24 GLU HN 2.80 (# 457:15 Unique 2.49, 2.54 A) &rst ixpk= 457, nxpk= 15, iat= 412, 397, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 23 MET HN 24 GLU HN 2.80 (# 458:15 Unique 2.60, 2.64 A) &rst ixpk= 458, nxpk= 15, iat= 380, 397, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 23 MET HA 24 GLU HN 4.50 (# 459:15 Unique 3.53, 3.55 A) &rst ixpk= 459, nxpk= 15, iat= 382, 397, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 24 GLU HA 24 GLU HN 4.50 (# 460:15 Unique 2.88, 2.90 A) &rst ixpk= 460, nxpk= 15, iat= 399, 397, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 21 VAL HA 24 GLU HN 3.50 (# 461:15 Unique 3.12, 3.30 A) &rst ixpk= 461, nxpk= 15, iat= 349, 397, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 23 MET HG- 24 GLU HN 4.50 (# 463:15 Unique 4.49, 4.80 A) &rst ixpk= 463, nxpk= 15, iat= -1, 397, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 387, 388, &end # # 24 GLU HB3 24 GLU HN 3.50 (# 464:15 Unique 3.52, 3.58 A) &rst ixpk= 464, nxpk= 15, iat= 402, 397, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 24 GLU HB2 24 GLU HN 3.50 (# 466:15 Unique 2.23, 2.36 A) &rst ixpk= 466, nxpk= 15, iat= 401, 397, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 83 HIS HA 83 HIS HN 3.50 (# 469:15 Unique 2.19, 2.72 A) &rst ixpk= 469, nxpk= 15, iat=1298,1296, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 83 HIS HB2 83 HIS HN 4.50 (# 470:15 Unique 2.47, 3.30 A) &rst ixpk= 470, nxpk= 15, iat=1300,1296, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 82 GLY HN 83 HIS HN 2.80 (# 471:15 Unique 2.02, 2.64 A) &rst ixpk= 471, nxpk= 15, iat=1289,1296, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 82 GLY HA+ 83 HIS HN 5.50 (# 473:15 Unique 2.50, 3.21 A) &rst ixpk= 473, nxpk= 15, iat= -1,1296, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1291,1292, &end # # 82 GLY HA- 83 HIS HN 3.50 (# 474:15 Unique 2.50, 3.21 A) &rst ixpk= 474, nxpk= 15, iat= -1,1296, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1291,1292, &end # # 83 HIS HB3 83 HIS HN 3.50 (# 475:15 Unique 2.33, 2.64 A) &rst ixpk= 475, nxpk= 15, iat=1301,1296, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 84 HIS HB- 85 ARG HN 4.50 (# 476:15 Unique 2.12, 3.31 A) &rst ixpk= 476, nxpk= 15, iat= -1,1330, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1317,1318, &end # # 85 ARG HG- 85 ARG HN 3.50 (# 477:15 Unique 2.52, 3.56 A) &rst ixpk= 477, nxpk= 15, iat= -1,1330, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1337,1338, &end # # 61 LYS HN 60 VAL HN 2.80 (# 478:15 Unique 2.83, 2.84 A) &rst ixpk= 478, nxpk= 15, iat= 971, 955, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 59 ALA HN 60 VAL HN 2.80 (# 479:15 Unique 2.66, 2.71 A) &rst ixpk= 479, nxpk= 15, iat= 945, 955, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 59 ALA HA 60 VAL HN 4.50 (# 480:15 Unique 3.60, 3.62 A) &rst ixpk= 480, nxpk= 15, iat= 947, 955, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 60 VAL HA 60 VAL HN 3.50 (# 481:15 Unique 2.82, 2.82 A) &rst ixpk= 481, nxpk= 15, iat= 957, 955, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 57 VAL HA 60 VAL HN 3.50 (# 482:15 Unique 2.81, 2.98 A) &rst ixpk= 482, nxpk= 15, iat= 916, 955, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 60 VAL HB 60 VAL HN 2.80 (# 483:15 Unique 2.28, 2.37 A) &rst ixpk= 483, nxpk= 15, iat= 959, 955, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 59 ALA QB 60 VAL HN 2.80 (# 484:15 Unique 2.71, 3.59 A) &rst ixpk= 484, nxpk= 15, iat= -1, 955, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 949, 950, 951, &end # # 0 AMB 15-2:485 60 VAL HN 4.50 (# 485:15 Single Ambig) &rst ixpk= 485, nxpk= 15, iat= -1, 955, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 961, 962, 963,1147,1148,1149, &end # # 60 VAL QG2 60 VAL HN 2.80 (# 486:15 Unique 2.36, 3.26 A) &rst ixpk= 486, nxpk= 15, iat= -1, 955, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 965, 966, 967, &end # # 17 PHE HN 18 ARG HN 3.50 (# 487:15 Unique 2.73, 3.02 A) &rst ixpk= 487, nxpk= 15, iat= 262, 282, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 18 ARG HA 18 ARG HN 3.50 (# 490:15 Unique 2.83, 2.84 A) &rst ixpk= 490, nxpk= 15, iat= 284, 282, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 17 PHE HB+ 18 ARG HN 3.50 (# 491:15 Unique 2.42, 3.15 A) &rst ixpk= 491, nxpk= 15, iat= -1, 282, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 266, 267, &end # # 18 ARG HB+ 18 ARG HN 3.50 (# 493:15 Unique 2.35, 3.01 A) &rst ixpk= 493, nxpk= 15, iat= -1, 282, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 286, 287, &end # # 18 ARG HB- 18 ARG HN 3.50 (# 494:15 Unique 2.35, 3.01 A) &rst ixpk= 494, nxpk= 15, iat= -1, 282, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 286, 287, &end # # 18 ARG HG+ 18 ARG HN 3.50 (# 495:15 Unique 2.37, 2.97 A) &rst ixpk= 495, nxpk= 15, iat= -1, 282, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 289, 290, &end # # 22 GLN HN 23 MET HN 2.80 (# 496:15 Unique 2.82, 2.83 A) &rst ixpk= 496, nxpk= 15, iat= 363, 380, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 24 GLU HN 23 MET HN 2.80 (# 497:15 Unique 2.60, 2.64 A) &rst ixpk= 497, nxpk= 15, iat= 397, 380, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 23 MET HA 23 MET HN 3.50 (# 498:15 Unique 2.86, 2.87 A) &rst ixpk= 498, nxpk= 15, iat= 382, 380, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 23 MET HB2 23 MET HN 4.50 (# 500:15 Unique 2.51, 2.54 A) &rst ixpk= 500, nxpk= 15, iat= 384, 380, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 23 MET HG- 23 MET HN 3.50 (# 501:15 Unique 2.45, 2.96 A) &rst ixpk= 501, nxpk= 15, iat= -1, 380, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 387, 388, &end # # 20 PHE HA 23 MET HN 3.50 (# 502:15 Unique 3.14, 3.20 A) &rst ixpk= 502, nxpk= 15, iat= 329, 380, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 23 MET HG+ 23 MET HN 2.80 (# 503:15 Unique 2.45, 2.96 A) &rst ixpk= 503, nxpk= 15, iat= -1, 380, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 387, 388, &end # # 13 GLN HA 13 GLN HN 3.50 (# 504:15 Unique 2.82, 2.84 A) &rst ixpk= 504, nxpk= 15, iat= 217, 215, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 13 GLN HB2 13 GLN HN 3.50 (# 505:15 Unique 2.97, 3.00 A) &rst ixpk= 505, nxpk= 15, iat= 219, 215, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 12 VAL HN 13 GLN HN 2.80 (# 506:15 Unique 2.19, 2.24 A) &rst ixpk= 506, nxpk= 15, iat= 199, 215, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 11 ARG HA 13 GLN HN 5.50 (# 507:15 Unique 3.31, 3.44 A) &rst ixpk= 507, nxpk= 15, iat= 177, 215, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 12 VAL HA 13 GLN HN 3.50 (# 508:15 Unique 3.18, 3.23 A) &rst ixpk= 508, nxpk= 15, iat= 201, 215, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 13 GLN HG+ 13 GLN HN 4.50 (# 509:15 Unique 4.02, 4.56 A) &rst ixpk= 509, nxpk= 15, iat= -1, 215, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 222, 223, &end # # 12 VAL QG- 13 GLN HN 3.50 (# 510:15 Unique 3.70, 4.93 A) &rst ixpk= 510, nxpk= 15, iat= -1, 215, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 205, 206, 207, 209, 210, 211, &end # # 54 GLN HA 54 GLN HN 3.50 (# 511:15 Unique 2.80, 2.81 A) &rst ixpk= 511, nxpk= 15, iat= 868, 866, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 54 GLN HG+ 54 GLN HN 2.80 (# 512:15 Unique 2.54, 3.20 A) &rst ixpk= 512, nxpk= 15, iat= -1, 866, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 873, 874, &end # # 54 GLN HG- 54 GLN HN 3.50 (# 513:15 Unique 2.54, 3.20 A) &rst ixpk= 513, nxpk= 15, iat= -1, 866, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 873, 874, &end # # 0 AMB 15-2:514 54 GLN HN 3.50 (# 514:15 Single Ambig) &rst ixpk= 514, nxpk= 15, iat= -1, 866, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 871, 815, 816, &end # # 53 LEU HB3 54 GLN HN 4.50 (# 515:15 Unique 3.38, 3.45 A) &rst ixpk= 515, nxpk= 15, iat= 852, 866, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 15-2:516 79 SER HN 4.50 (# 516:15 Single Ambig) &rst ixpk= 516, nxpk= 15, iat= -1,1244, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1227,1228, 47, 48, &end # # 77 SER HN 3 GLN HN 3.50 (# 517:15 Unique 2.79, 3.00 A) &rst ixpk= 517, nxpk= 15, iat=1209, 40, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 3 GLN HA 3 GLN HN 3.50 (# 518:15 Unique 2.95, 2.97 A) &rst ixpk= 518, nxpk= 15, iat= 42, 40, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 2 LEU HA 3 GLN HN 2.80 (# 519:15 Unique 2.36, 2.51 A) &rst ixpk= 519, nxpk= 15, iat= 23, 40, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 3 GLN HB2 3 GLN HN 3.50 (# 520:15 Unique 2.77, 3.13 A) &rst ixpk= 520, nxpk= 15, iat= 44, 40, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 3 GLN HB3 3 GLN HN 3.50 (# 521:15 Unique 2.45, 2.58 A) &rst ixpk= 521, nxpk= 15, iat= 45, 40, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 2 LEU HB+ 3 GLN HN 3.50 (# 522:15 Unique 3.00, 3.71 A) &rst ixpk= 522, nxpk= 15, iat= -1, 40, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 25, 26, &end # # 0 AMB 15-2:523 3 GLN HN 3.50 (# 523:15 Single Ambig) &rst ixpk= 523, nxpk= 15, iat= -1, 40, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 30, 31, 32, 34, 35, 36, 30, 31, 32, 34, 35, 36, &end # # 13 GLN HB3 13 GLN HN 4.50 (# 524:15 Unique 3.85, 3.86 A) &rst ixpk= 524, nxpk= 15, iat= 220, 215, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 15 VAL QG- 13 GLN HN 4.50 (# 525:15 Unique 2.69, 4.45 A) &rst ixpk= 525, nxpk= 15, iat= -1, 215, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 245, 246, 247, 249, 250, 251, &end # # 40 GLY HN 41 ARG HN 2.80 (# 526:15 Unique 2.47, 2.66 A) &rst ixpk= 526, nxpk= 15, iat= 662, 669, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 41 ARG HA 41 ARG HN 4.50 (# 527:15 Unique 2.82, 2.88 A) &rst ixpk= 527, nxpk= 15, iat= 671, 669, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 40 GLY HA+ 41 ARG HN 3.50 (# 528:15 Unique 2.97, 3.32 A) &rst ixpk= 528, nxpk= 15, iat= -1, 669, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 664, 665, &end # # 40 GLY HA- 41 ARG HN 4.50 (# 529:15 Unique 2.97, 3.32 A) &rst ixpk= 529, nxpk= 15, iat= -1, 669, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 664, 665, &end # # 41 ARG QD 41 ARG HN 4.50 (# 530:15 Unique 2.73, 4.09 A) &rst ixpk= 530, nxpk= 15, iat= -1, 669, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 679, 680, &end # # 37 ARG HB3 41 ARG HN 5.50 (# 531:15 Unique 3.76, 4.15 A) &rst ixpk= 531, nxpk= 15, iat= 619, 669, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 37 ARG HB2 41 ARG HN 3.50 (# 532:15 Unique 2.58, 3.03 A) &rst ixpk= 532, nxpk= 15, iat= 618, 669, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 41 ARG QB 41 ARG HN 2.80 (# 533:15 Unique 2.15, 2.87 A) &rst ixpk= 533, nxpk= 15, iat= -1, 669, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 673, 674, &end # # 41 ARG HG+ 41 ARG HN 3.50 (# 534:15 Unique 2.53, 3.39 A) &rst ixpk= 534, nxpk= 15, iat= -1, 669, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 676, 677, &end # # 41 ARG HG- 41 ARG HN 2.80 (# 535:15 Unique 2.53, 3.39 A) &rst ixpk= 535, nxpk= 15, iat= -1, 669, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 676, 677, &end # # 78 ARG HN 79 SER HN 2.80 (# 536:15 Unique 1.97, 2.47 A) &rst ixpk= 536, nxpk= 15, iat=1220,1244, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 53 LEU HN 54 GLN HN 3.50 (# 537:15 Unique 2.68, 2.78 A) &rst ixpk= 537, nxpk= 15, iat= 847, 866, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 55 SER HN 54 GLN HN 4.50 (# 538:15 Unique 2.91, 2.95 A) &rst ixpk= 538, nxpk= 15, iat= 883, 866, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 79 SER HA 79 SER HN 3.50 (# 540:15 Unique 2.66, 2.77 A) &rst ixpk= 540, nxpk= 15, iat=1246,1244, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 51 ASN HA 54 GLN HN 5.50 (# 541:15 Unique 3.32, 3.43 A) &rst ixpk= 541, nxpk= 15, iat= 825, 866, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 79 SER HB2 79 SER HN 3.50 (# 542:15 Unique 2.52, 2.65 A) &rst ixpk= 542, nxpk= 15, iat=1248,1244, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 77 SER HB- 79 SER HN 2.80 (# 543:15 Unique 2.42, 3.01 A) &rst ixpk= 543, nxpk= 15, iat= -1,1244, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1213,1214, &end # # 54 GLN HB2 54 GLN HN 3.50 (# 544:15 Unique 2.20, 2.25 A) &rst ixpk= 544, nxpk= 15, iat= 870, 866, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 53 LEU HB2 54 GLN HN 3.50 (# 545:15 Unique 2.52, 2.63 A) &rst ixpk= 545, nxpk= 15, iat= 851, 866, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 57 VAL HN 58 GLU HN 2.80 (# 547:15 Unique 2.71, 2.78 A) &rst ixpk= 547, nxpk= 15, iat= 914, 930, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 59 ALA HN 58 GLU HN 2.80 (# 549:15 Unique 2.80, 2.81 A) &rst ixpk= 549, nxpk= 15, iat= 945, 930, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 55 SER HA 58 GLU HN 3.50 (# 550:15 Unique 3.26, 3.42 A) &rst ixpk= 550, nxpk= 15, iat= 885, 930, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 58 GLU HA 58 GLU HN 2.80 (# 551:15 Unique 2.81, 2.82 A) &rst ixpk= 551, nxpk= 15, iat= 932, 930, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 57 VAL HA 58 GLU HN 4.50 (# 552:15 Unique 3.58, 3.60 A) &rst ixpk= 552, nxpk= 15, iat= 916, 930, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 15-2:553 58 GLU HN 2.80 (# 553:15 Single Ambig) &rst ixpk= 553, nxpk= 15, iat= -1, 930, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 937, 938, 918, &end # # 58 GLU QB 58 GLU HN 2.80 (# 554:15 Unique 2.39, 3.05 A) &rst ixpk= 554, nxpk= 15, iat= -1, 930, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 934, 935, &end # # 57 VAL QG+ 58 GLU HN 3.50 (# 556:15 Unique 2.54, 4.17 A) &rst ixpk= 556, nxpk= 15, iat= -1, 930, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 920, 921, 922, 924, 925, 926, &end # # 57 VAL QG- 58 GLU HN 3.50 (# 557:15 Unique 2.54, 4.17 A) &rst ixpk= 557, nxpk= 15, iat= -1, 930, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 920, 921, 922, 924, 925, 926, &end # # 60 VAL HN 61 LYS HN 2.80 (# 558:15 Unique 2.83, 2.84 A) &rst ixpk= 558, nxpk= 15, iat= 955, 971, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 62 ASN HN 61 LYS HN 2.80 (# 559:15 Unique 2.80, 2.81 A) &rst ixpk= 559, nxpk= 15, iat= 993, 971, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 58 GLU HA 61 LYS HN 5.50 (# 560:15 Unique 3.66, 3.74 A) &rst ixpk= 560, nxpk= 15, iat= 932, 971, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 61 LYS HA 61 LYS HN 2.80 (# 561:15 Unique 2.82, 2.83 A) &rst ixpk= 561, nxpk= 15, iat= 973, 971, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 15-2:562 61 LYS HN 2.80 (# 562:15 Single Ambig) &rst ixpk= 562, nxpk= 15, iat= -1, 971, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 959, 975, 976, &end # # 0 AMB 15-2:565 61 LYS HN 4.50 (# 565:15 Single Ambig) &rst ixpk= 565, nxpk= 15, iat= -1, 971, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 920, 921, 922, 924, 925, 926,1098,1099,1100,1102, 1103,1104,1098,1099,1100,1102,1103,1104, &end # # 0 AMB 15-2:566 61 LYS HN 3.50 (# 566:15 Single Ambig) &rst ixpk= 566, nxpk= 15, iat= -1, 971, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 961, 962, 963,1147,1148,1149, &end # # 60 VAL QG2 61 LYS HN 4.50 (# 567:15 Unique 4.60, 4.97 A) &rst ixpk= 567, nxpk= 15, iat= -1, 971, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 965, 966, 967, &end # # 29 LYS HN 30 LEU HN 3.50 (# 568:15 Unique 2.91, 3.04 A) &rst ixpk= 568, nxpk= 15, iat= 480, 502, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 28 ARG HN 30 LEU HN 4.50 (# 569:15 Unique 3.13, 3.23 A) &rst ixpk= 569, nxpk= 15, iat= 456, 502, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 26 ASP HA 30 LEU HN 4.50 (# 570:15 Unique 3.58, 3.96 A) &rst ixpk= 570, nxpk= 15, iat= 424, 502, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 30 LEU HA 30 LEU HN 3.50 (# 571:15 Unique 2.86, 2.87 A) &rst ixpk= 571, nxpk= 15, iat= 504, 502, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 29 LYS HA 30 LEU HN 2.80 (# 572:15 Unique 2.49, 2.66 A) &rst ixpk= 572, nxpk= 15, iat= 482, 502, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 15-2:573 30 LEU HN 3.50 (# 573:15 Single Ambig) &rst ixpk= 573, nxpk= 15, iat= -1, 502, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 461, 484, 485, &end # # 30 LEU HG 30 LEU HN 4.50 (# 574:15 Unique 2.27, 3.15 A) &rst ixpk= 574, nxpk= 15, iat= 509, 502, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 30 LEU HB2 30 LEU HN 4.50 (# 575:15 Unique 2.28, 2.36 A) &rst ixpk= 575, nxpk= 15, iat= 506, 502, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 30 LEU HB3 30 LEU HN 3.50 (# 576:15 Unique 3.53, 3.55 A) &rst ixpk= 576, nxpk= 15, iat= 507, 502, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 30 LEU QD- 30 LEU HN 4.50 (# 577:15 Unique 2.30, 4.08 A) &rst ixpk= 577, nxpk= 15, iat= -1, 502, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 511, 512, 513, 515, 516, 517, &end # # 25 ALA QB 30 LEU HN 4.50 (# 578:15 Unique 3.44, 4.43 A) &rst ixpk= 578, nxpk= 15, iat= -1, 502, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 416, 417, 418, &end # # 30 LEU QD+ 30 LEU HN 3.50 (# 579:15 Unique 2.30, 4.08 A) &rst ixpk= 579, nxpk= 15, iat= -1, 502, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 511, 512, 513, 515, 516, 517, &end # # 3 GLN HN 77 SER HN 3.50 (# 580:15 Unique 2.79, 3.00 A) &rst ixpk= 580, nxpk= 15, iat= 40,1209, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 76 GLU HA 77 SER HN 2.80 (# 581:15 Unique 2.27, 2.35 A) &rst ixpk= 581, nxpk= 15, iat=1196,1209, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 77 SER HA 77 SER HN 3.50 (# 582:15 Unique 2.91, 2.96 A) &rst ixpk= 582, nxpk= 15, iat=1211,1209, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 77 SER HB+ 77 SER HN 3.50 (# 583:15 Unique 2.82, 3.40 A) &rst ixpk= 583, nxpk= 15, iat= -1,1209, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1213,1214, &end # # 77 SER HB- 77 SER HN 3.50 (# 584:15 Unique 2.82, 3.40 A) &rst ixpk= 584, nxpk= 15, iat= -1,1209, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1213,1214, &end # # 76 GLU QG 77 SER HN 3.50 (# 585:15 Unique 3.62, 4.16 A) &rst ixpk= 585, nxpk= 15, iat= -1,1209, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1201,1202, &end # # 76 GLU QB 77 SER HN 2.80 (# 586:15 Unique 2.34, 3.21 A) &rst ixpk= 586, nxpk= 15, iat= -1,1209, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1198,1199, &end # # 39 ASP HA 39 ASP HN 2.80 (# 588:15 Unique 2.84, 2.88 A) &rst ixpk= 588, nxpk= 15, iat= 652, 650, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 38 ASP HA 39 ASP HN 3.50 (# 589:15 Unique 3.45, 3.51 A) &rst ixpk= 589, nxpk= 15, iat= 640, 650, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 39 ASP HB2 39 ASP HN 4.50 (# 590:15 Unique 2.46, 2.74 A) &rst ixpk= 590, nxpk= 15, iat= 654, 650, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 38 ASP QB 39 ASP HN 3.50 (# 591:15 Unique 2.88, 3.60 A) &rst ixpk= 591, nxpk= 15, iat= -1, 650, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 642, 643, &end # # 39 ASP HB3 39 ASP HN 3.50 (# 592:15 Unique 2.02, 2.48 A) &rst ixpk= 592, nxpk= 15, iat= 655, 650, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 37 ARG HB3 39 ASP HN 4.50 (# 593:15 Unique 2.33, 2.51 A) &rst ixpk= 593, nxpk= 15, iat= 619, 650, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 37 ARG HB2 39 ASP HN 4.50 (# 594:15 Unique 3.21, 3.40 A) &rst ixpk= 594, nxpk= 15, iat= 618, 650, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 37 ARG HG+ 39 ASP HN 5.50 (# 595:15 Unique 4.59, 5.14 A) &rst ixpk= 595, nxpk= 15, iat= -1, 650, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 621, 622, &end # # 28 ARG HA 28 ARG HN 3.50 (# 596:15 Unique 2.93, 2.96 A) &rst ixpk= 596, nxpk= 15, iat= 458, 456, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 29 LYS HN 28 ARG HN 2.80 (# 598:15 Unique 2.10, 2.17 A) &rst ixpk= 598, nxpk= 15, iat= 480, 456, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 27 LYS HA 28 ARG HN 3.50 (# 599:15 Unique 3.46, 3.52 A) &rst ixpk= 599, nxpk= 15, iat= 436, 456, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 28 ARG HB3 28 ARG HN 3.50 (# 600:15 Unique 2.82, 3.04 A) &rst ixpk= 600, nxpk= 15, iat= 461, 456, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 27 LYS QB 28 ARG HN 4.50 (# 601:15 Unique 3.11, 3.95 A) &rst ixpk= 601, nxpk= 15, iat= -1, 456, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 438, 439, &end # # 27 LYS QD 28 ARG HN 3.50 (# 602:15 Unique 3.11, 4.23 A) &rst ixpk= 602, nxpk= 15, iat= -1, 456, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 444, 445, &end # # 28 ARG HB2 28 ARG HN 3.50 (# 603:15 Unique 3.00, 3.16 A) &rst ixpk= 603, nxpk= 15, iat= 460, 456, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 28 ARG HN 29 LYS HN 2.80 (# 604:15 Unique 2.10, 2.17 A) &rst ixpk= 604, nxpk= 15, iat= 456, 480, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 26 ASP HA 29 LYS HN 4.50 (# 605:15 Unique 2.88, 3.10 A) &rst ixpk= 605, nxpk= 15, iat= 424, 480, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 28 ARG HA 29 LYS HN 3.50 (# 606:15 Unique 2.87, 2.95 A) &rst ixpk= 606, nxpk= 15, iat= 458, 480, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 29 LYS HA 29 LYS HN 2.80 (# 607:15 Unique 2.24, 2.27 A) &rst ixpk= 607, nxpk= 15, iat= 482, 480, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 29 LYS QG 29 LYS HN 3.50 (# 608:15 Unique 2.45, 3.12 A) &rst ixpk= 608, nxpk= 15, iat= -1, 480, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 487, 488, &end # # 30 LEU HN 29 LYS HN 3.50 (# 609:15 Unique 2.91, 3.04 A) &rst ixpk= 609, nxpk= 15, iat= 502, 480, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 15-2:610 29 LYS HN 3.50 (# 610:15 Single Ambig) &rst ixpk= 610, nxpk= 15, iat= -1, 480, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 484, 485, 461, &end # # 50 GLU HN 51 ASN HN 3.50 (# 611:15 Unique 2.79, 2.91 A) &rst ixpk= 611, nxpk= 15, iat= 808, 823, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 52 ALA HN 51 ASN HN 3.50 (# 612:15 Unique 2.69, 2.72 A) &rst ixpk= 612, nxpk= 15, iat= 837, 823, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 51 ASN HA 51 ASN HN 3.50 (# 614:15 Unique 2.83, 2.85 A) &rst ixpk= 614, nxpk= 15, iat= 825, 823, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 51 ASN QB 51 ASN HN 2.80 (# 615:15 Unique 2.47, 2.55 A) &rst ixpk= 615, nxpk= 15, iat= -1, 823, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 827, 828, &end # # 50 GLU QB 51 ASN HN 3.50 (# 616:15 Unique 2.58, 3.31 A) &rst ixpk= 616, nxpk= 15, iat= -1, 823, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 812, 813, &end # # 89 VAL HN 34 VAL HN 3.50 (# 617:15 Unique 3.14, 3.36 A) &rst ixpk= 617, nxpk= 15, iat=1404, 562, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 34 VAL HA 34 VAL HN 3.50 (# 619:15 Unique 2.95, 2.96 A) &rst ixpk= 619, nxpk= 15, iat= 564, 562, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 33 TRP HA 34 VAL HN 2.80 (# 620:15 Unique 2.34, 2.39 A) &rst ixpk= 620, nxpk= 15, iat= 540, 562, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 88 ILE HA 34 VAL HN 3.50 (# 621:15 Unique 2.71, 2.81 A) &rst ixpk= 621, nxpk= 15, iat=1387, 562, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 33 TRP HB+ 34 VAL HN 2.80 (# 622:15 Unique 2.36, 3.06 A) &rst ixpk= 622, nxpk= 15, iat= -1, 562, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 542, 543, &end # # 33 TRP HB- 34 VAL HN 2.80 (# 623:15 Unique 2.36, 3.06 A) &rst ixpk= 623, nxpk= 15, iat= -1, 562, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 542, 543, &end # # 34 VAL HB 34 VAL HN 4.50 (# 624:15 Unique 3.17, 3.23 A) &rst ixpk= 624, nxpk= 15, iat= 566, 562, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 34 VAL QG+ 34 VAL HN 2.80 (# 625:15 Unique 2.26, 3.99 A) &rst ixpk= 625, nxpk= 15, iat= -1, 562, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 568, 569, 570, 572, 573, 574, &end # # 34 VAL QG- 34 VAL HN 3.50 (# 626:15 Unique 2.26, 3.99 A) &rst ixpk= 626, nxpk= 15, iat= -1, 562, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 568, 569, 570, 572, 573, 574, &end # # 89 VAL QG- 34 VAL HN 4.50 (# 627:15 Unique 3.27, 5.49 A) &rst ixpk= 627, nxpk= 15, iat= -1, 562, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1410,1411,1412,1414,1415,1416, &end # # 66 PHE HN 67 SER HN 2.80 (# 629:15 Unique 1.94, 2.21 A) &rst ixpk= 629, nxpk= 15, iat=1039,1059, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 67 SER QB 67 SER HN 2.80 (# 631:15 Unique 2.29, 2.94 A) &rst ixpk= 631, nxpk= 15, iat= -1,1059, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1063,1064, &end # # 66 PHE HB+ 67 SER HN 4.50 (# 632:15 Unique 3.49, 4.01 A) &rst ixpk= 632, nxpk= 15, iat= -1,1059, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1043,1044, &end # # 61 LYS HN 62 ASN HN 2.80 (# 633:15 Unique 2.80, 2.81 A) &rst ixpk= 633, nxpk= 15, iat= 971, 993, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 63 GLY HN 62 ASN HN 2.80 (# 634:15 Unique 2.34, 2.49 A) &rst ixpk= 634, nxpk= 15, iat=1007, 993, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 62 ASN HA 62 ASN HN 2.80 (# 635:15 Unique 2.86, 2.87 A) &rst ixpk= 635, nxpk= 15, iat= 995, 993, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 61 LYS HA 62 ASN HN 4.50 (# 636:15 Unique 3.45, 3.50 A) &rst ixpk= 636, nxpk= 15, iat= 973, 993, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 62 ASN QB 62 ASN HN 2.80 (# 637:15 Unique 2.48, 2.58 A) &rst ixpk= 637, nxpk= 15, iat= -1, 993, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 997, 998, &end # # 61 LYS HG- 62 ASN HN 4.50 (# 639:15 Unique 3.09, 4.08 A) &rst ixpk= 639, nxpk= 15, iat= -1, 993, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 978, 979, &end # # 0 AMB 15-2:640 55 SER HN 3.50 (# 640:15 Single Ambig) &rst ixpk= 640, nxpk= 15, iat= -1, 883, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 894, 866, &end # # 0 AMB 15-2:641 55 SER HN 2.80 (# 641:15 Single Ambig) &rst ixpk= 641, nxpk= 15, iat= -1, 883, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 885, 839, &end # # 55 SER HB+ 55 SER HN 2.80 (# 642:15 Unique 2.41, 3.11 A) &rst ixpk= 642, nxpk= 15, iat= -1, 883, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 887, 888, &end # # 55 SER HB- 55 SER HN 2.80 (# 643:15 Unique 2.41, 3.11 A) &rst ixpk= 643, nxpk= 15, iat= -1, 883, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 887, 888, &end # # 54 GLN HB3 55 SER HN 3.50 (# 644:15 Unique 2.92, 2.95 A) &rst ixpk= 644, nxpk= 15, iat= 871, 883, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 54 GLN HB2 55 SER HN 3.50 (# 645:15 Unique 2.36, 2.44 A) &rst ixpk= 645, nxpk= 15, iat= 870, 883, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 62 ASN QB 62 ASN HD2- 3.50 (# 654:15 Unique 2.40, 3.45 A) &rst ixpk= 654, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 997, 998, igr2=1002,1003, &end # # 63 GLY HA+ 64 SER HN 3.50 (# 655:15 Unique 2.48, 2.60 A) &rst ixpk= 655, nxpk= 15, iat= -1,1014, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1009,1010, &end # # 64 SER HA 64 SER HN 4.50 (# 656:15 Unique 2.72, 2.76 A) &rst ixpk= 656, nxpk= 15, iat=1016,1014, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 63 GLY HA- 64 SER HN 2.80 (# 657:15 Unique 2.48, 2.60 A) &rst ixpk= 657, nxpk= 15, iat= -1,1014, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1009,1010, &end # # 64 SER HB2 64 SER HN 4.50 (# 658:15 Unique 3.28, 3.42 A) &rst ixpk= 658, nxpk= 15, iat=1018,1014, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 15 VAL HN 14 GLY HN 3.50 (# 659:15 Unique 2.44, 2.46 A) &rst ixpk= 659, nxpk= 15, iat= 239, 232, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 13 GLN HA 14 GLY HN 3.50 (# 660:15 Unique 2.36, 2.41 A) &rst ixpk= 660, nxpk= 15, iat= 217, 232, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 14 GLY QA 14 GLY HN 2.80 (# 662:15 Unique 2.31, 2.63 A) &rst ixpk= 662, nxpk= 15, iat= -1, 232, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 234, 235, &end # # 67 SER HN 66 PHE HN 2.80 (# 663:15 Unique 1.94, 2.21 A) &rst ixpk= 663, nxpk= 15, iat=1059,1039, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 65 PRO HA 66 PHE HN 3.50 (# 665:15 Unique 3.26, 3.48 A) &rst ixpk= 665, nxpk= 15, iat=1035,1039, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 15-2:666 66 PHE HN 3.50 (# 666:15 Single Ambig) &rst ixpk= 666, nxpk= 15, iat= -1,1039, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1043,1044,1026,1027, &end # # 66 PHE HB- 66 PHE HN 3.50 (# 667:15 Unique 2.58, 3.18 A) &rst ixpk= 667, nxpk= 15, iat= -1,1039, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1043,1044, &end # # 51 ASN QB 51 ASN HD2+ 3.50 (# 675:15 Unique 2.26, 3.36 A) &rst ixpk= 675, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 827, 828, igr2= 832, 833, &end # # 51 ASN QB 51 ASN HD2- 4.50 (# 680:15 Unique 2.26, 3.36 A) &rst ixpk= 680, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 827, 828, igr2= 832, 833, &end # # 3 GLN HG- 3 GLN HE2+ 3.50 (# 682:15 Unique 2.53, 3.57 A) &rst ixpk= 682, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 47, 48, igr2= 52, 53, &end # # 0 AMB 15-2:683 0 AMB 15-1:683 4.50 (# 683:15 Double Ambig) &rst ixpk= 683, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1=1281,1282, 779, 780, igr2= 52, 53, 52, 53, &end # # 3 GLN HB3 3 GLN HE2+ 4.50 (# 684:15 Unique 3.04, 3.69 A) &rst ixpk= 684, nxpk= 15, iat= 45, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 52, 53, &end # # 0 AMB 15-2:685 0 AMB 15-1:685 4.50 (# 685:15 Double Ambig) &rst ixpk= 685, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.58, r4= 9.08, igr1= 752, 753, 754, 756, 757, 758,1264,1265,1266,1268, 1269,1270, igr2= 52, 53, 52, 53, &end # # 81 GLU HN 3 GLN HE2+ 4.50 (# 686:15 Unique 3.33, 5.00 A) &rst ixpk= 686, nxpk= 15, iat=1274, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 52, 53, &end # # 80 LEU HA 3 GLN HE2+ 5.50 (# 689:15 Unique 2.54, 4.61 A) &rst ixpk= 689, nxpk= 15, iat=1257, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 52, 53, &end # # 0 AMB 15-2:690 0 AMB 15-1:690 4.50 (# 690:15 Double Ambig) &rst ixpk= 690, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 44,1281,1282, igr2= 52, 53, 52, 53, &end # # 3 GLN HG+ 3 GLN HE2+ 4.50 (# 691:15 Unique 2.53, 3.57 A) &rst ixpk= 691, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 47, 48, igr2= 52, 53, &end # # 45 LEU QD+ 3 GLN HE2+ 4.50 (# 692:15 Unique 3.62, 5.83 A) &rst ixpk= 692, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 752, 753, 754, 756, 757, 758, igr2= 52, 53, &end # # 0 AMB 15-2:694 3 GLN HE2- 4.50 (# 694:15 Single Ambig) &rst ixpk= 694, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1=1281,1282, 779, 780, igr2= 52, 53, &end # # 0 AMB 15-2:695 3 GLN HE2- 4.50 (# 695:15 Single Ambig) &rst ixpk= 695, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 44,1281,1282, igr2= 52, 53, &end # # 81 GLU QB 3 GLN HE2- 4.50 (# 696:15 Unique 1.83, 5.30 A) &rst ixpk= 696, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1278,1279, igr2= 52, 53, &end # # 45 LEU QD+ 3 GLN HE2- 4.50 (# 697:15 Unique 3.62, 5.83 A) &rst ixpk= 697, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 752, 753, 754, 756, 757, 758, igr2= 52, 53, &end # # 80 LEU HA 3 GLN HE2- 3.50 (# 702:15 Unique 2.54, 4.61 A) &rst ixpk= 702, nxpk= 15, iat=1257, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 52, 53, &end # # 3 GLN HG- 3 GLN HE2- 3.50 (# 703:15 Unique 2.53, 3.57 A) &rst ixpk= 703, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 47, 48, igr2= 52, 53, &end # # 0 AMB 15-2:704 3 GLN HE2- 3.50 (# 704:15 Single Ambig) &rst ixpk= 704, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1= 752, 753, 754, 756, 757, 758,1264,1265,1266,1268, 1269,1270, igr2= 52, 53, &end # # 11 ARG HG- 12 VAL HN 5.50 (# 706:15 Unique 3.98, 4.43 A) &rst ixpk= 706, nxpk= 15, iat= -1, 199, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 182, 183, &end # # 13 GLN HN 12 VAL HN 2.80 (# 707:15 Unique 2.19, 2.24 A) &rst ixpk= 707, nxpk= 15, iat= 215, 199, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 12 VAL HA 12 VAL HN 3.50 (# 708:15 Unique 2.97, 2.98 A) &rst ixpk= 708, nxpk= 15, iat= 201, 199, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 12 VAL QG+ 12 VAL HN 3.50 (# 709:15 Unique 2.37, 3.50 A) &rst ixpk= 709, nxpk= 15, iat= -1, 199, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 205, 206, 207, 209, 210, 211, &end # # 11 ARG HA 12 VAL HN 2.80 (# 710:15 Unique 2.25, 2.30 A) &rst ixpk= 710, nxpk= 15, iat= 177, 199, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 12 VAL QG- 12 VAL HN 2.80 (# 711:15 Unique 2.37, 3.50 A) &rst ixpk= 711, nxpk= 15, iat= -1, 199, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 205, 206, 207, 209, 210, 211, &end # # 87 SER HA 22 GLN HE2+ 3.50 (# 718:15 Unique 7.82, 8.40 A) &rst ixpk= 718, nxpk= 15, iat=1376, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 375, 376, &end # # 22 GLN QG 22 GLN HE2+ 3.50 (# 719:15 Unique 3.19, 3.71 A) &rst ixpk= 719, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 370, 371, igr2= 375, 376, &end # # 54 GLN HG+ 54 GLN HE2+ 3.50 (# 728:15 Unique 2.23, 3.34 A) &rst ixpk= 728, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 873, 874, igr2= 878, 879, &end # # 54 GLN HG- 54 GLN HE2+ 3.50 (# 729:15 Unique 2.23, 3.34 A) &rst ixpk= 729, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 873, 874, igr2= 878, 879, &end # # 54 GLN HB3 54 GLN HE2+ 3.50 (# 730:15 Unique 2.36, 4.27 A) &rst ixpk= 730, nxpk= 15, iat= 871, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 878, 879, &end # # 54 GLN HG- 54 GLN HE2- 4.50 (# 736:15 Unique 2.23, 3.34 A) &rst ixpk= 736, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 873, 874, igr2= 878, 879, &end # # 54 GLN HB3 54 GLN HE2- 3.50 (# 737:15 Unique 2.36, 4.27 A) &rst ixpk= 737, nxpk= 15, iat= 871, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 878, 879, &end # # 0 AMB 15-2:742 0 AMB 15-1:742 3.50 (# 742:15 Double Ambig) &rst ixpk= 742, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.77, r4= 6.27, igr1= 370, 371, 815, 816, 918, igr2= 375, 376, 878, 879, &end # # 88 ILE QD1 22 GLN HE2- 4.50 (# 743:15 Unique 3.06, 4.81 A) &rst ixpk= 743, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1398,1399,1400, igr2= 375, 376, &end # # 0 AMB 15-2:744 0 AMB 15-1:744 4.50 (# 744:15 Double Ambig) &rst ixpk= 744, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 614, 363, igr2= 227, 228, 227, 228, &end # # 36 ASN HA 13 GLN HE2+ 4.50 (# 747:15 Unique 5.86, 6.50 A) &rst ixpk= 747, nxpk= 15, iat= 602, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 227, 228, &end # # 0 AMB 15-2:748 0 AMB 15-1:748 4.50 (# 748:15 Double Ambig) &rst ixpk= 748, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1= 664, 665,1043,1044, igr2= 227, 228, 227, 228, &end # # 13 GLN HG+ 13 GLN HE2+ 4.50 (# 749:15 Unique 2.29, 3.37 A) &rst ixpk= 749, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 222, 223, igr2= 227, 228, &end # # 13 GLN HG- 13 GLN HE2+ 4.50 (# 750:15 Unique 2.29, 3.37 A) &rst ixpk= 750, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 222, 223, igr2= 227, 228, &end # # 36 ASN HA 13 GLN HE2- 4.50 (# 752:15 Unique 5.86, 6.50 A) &rst ixpk= 752, nxpk= 15, iat= 602, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 227, 228, &end # # 13 GLN HG+ 13 GLN HE2- 4.50 (# 753:15 Unique 2.29, 3.37 A) &rst ixpk= 753, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 222, 223, igr2= 227, 228, &end # # 0 AMB 15-2:754 13 GLN HE2- 4.50 (# 754:15 Single Ambig) &rst ixpk= 754, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 699, 700, 701, 703, 704, 705, 699, 700, 701, 703, 704, 705, igr2= 227, 228, &end # # 0 AMB 15-2:755 13 GLN HE2- 3.50 (# 755:15 Single Ambig) &rst ixpk= 755, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 614, 363, igr2= 227, 228, &end # # 13 GLN HG- 13 GLN HE2- 3.50 (# 757:15 Unique 2.29, 3.37 A) &rst ixpk= 757, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 222, 223, igr2= 227, 228, &end # # 17 PHE HN 15 VAL HN 4.50 (# 758:15 Unique 3.23, 3.35 A) &rst ixpk= 758, nxpk= 15, iat= 262, 239, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 14 GLY QA 15 VAL HN 4.50 (# 760:15 Unique 3.20, 3.34 A) &rst ixpk= 760, nxpk= 15, iat= -1, 239, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 234, 235, &end # # 15 VAL QG- 15 VAL HN 2.80 (# 761:15 Unique 2.41, 3.57 A) &rst ixpk= 761, nxpk= 15, iat= -1, 239, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 245, 246, 247, 249, 250, 251, &end # # 16 GLY HN 15 VAL HN 2.80 (# 762:15 Unique 1.94, 2.10 A) &rst ixpk= 762, nxpk= 15, iat= 255, 239, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 15 VAL HA 15 VAL HN 4.50 (# 763:15 Unique 2.95, 2.97 A) &rst ixpk= 763, nxpk= 15, iat= 241, 239, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 16 GLY QA 15 VAL HN 5.50 (# 764:15 Unique 4.20, 4.51 A) &rst ixpk= 764, nxpk= 15, iat= -1, 239, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 257, 258, &end # # 15 VAL QG+ 15 VAL HN 3.50 (# 765:15 Unique 2.41, 3.57 A) &rst ixpk= 765, nxpk= 15, iat= -1, 239, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 245, 246, 247, 249, 250, 251, &end # # 14 GLY HN 15 VAL HN 3.50 (# 766:15 Unique 2.44, 2.46 A) &rst ixpk= 766, nxpk= 15, iat= 232, 239, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 47 GLU HA 48 GLY HN 2.80 (# 767:15 Unique 2.14, 2.25 A) &rst ixpk= 767, nxpk= 15, iat= 774, 787, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 3 GLN HA 48 GLY HN 4.50 (# 768:15 Unique 3.21, 3.48 A) &rst ixpk= 768, nxpk= 15, iat= 42, 787, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 48 GLY HA+ 48 GLY HN 2.80 (# 769:15 Unique 2.75, 2.83 A) &rst ixpk= 769, nxpk= 15, iat= -1, 787, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 789, 790, &end # # 0 AMB 15-2:770 48 GLY HN 4.50 (# 770:15 Single Ambig) &rst ixpk= 770, nxpk= 15, iat= -1, 787, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 776, 777, 8, 9, &end # # 53 LEU QD+ 48 GLY HN 4.50 (# 771:15 Unique 2.24, 4.19 A) &rst ixpk= 771, nxpk= 15, iat= -1, 787, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 856, 857, 858, 860, 861, 862, &end # # 53 LEU QD- 48 GLY HN 3.50 (# 772:15 Unique 2.24, 4.19 A) &rst ixpk= 772, nxpk= 15, iat= -1, 787, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 856, 857, 858, 860, 861, 862, &end # # 36 ASN HB2 36 ASN HD2- 3.50 (# 776:15 Unique 2.64, 3.50 A) &rst ixpk= 776, nxpk= 15, iat= 604, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 609, 610, &end # # 36 ASN HB3 36 ASN HD2- 3.50 (# 777:15 Unique 2.24, 3.38 A) &rst ixpk= 777, nxpk= 15, iat= 605, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 609, 610, &end # # 83 HIS HN 82 GLY HN 2.80 (# 778:15 Unique 2.02, 2.64 A) &rst ixpk= 778, nxpk= 15, iat=1296,1289, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 82 GLY HA+ 82 GLY HN 2.80 (# 779:15 Unique 2.29, 2.60 A) &rst ixpk= 779, nxpk= 15, iat= -1,1289, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1291,1292, &end # # 82 GLY HA- 82 GLY HN 2.80 (# 780:15 Unique 2.29, 2.60 A) &rst ixpk= 780, nxpk= 15, iat= -1,1289, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1291,1292, &end # # 80 LEU QB 82 GLY HN 3.50 (# 781:15 Unique 2.35, 3.80 A) &rst ixpk= 781, nxpk= 15, iat= -1,1289, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1259,1260, &end # # 81 GLU HN 82 GLY HN 4.50 (# 782:15 Unique 1.95, 2.59 A) &rst ixpk= 782, nxpk= 15, iat=1274,1289, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 15-2:783 82 GLY HN 4.50 (# 783:15 Single Ambig) &rst ixpk= 783, nxpk= 15, iat= -1,1289, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1257,1298, &end # # 81 GLU HA 82 GLY HN 3.50 (# 784:15 Unique 2.06, 3.38 A) &rst ixpk= 784, nxpk= 15, iat=1276,1289, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 81 GLU QB 82 GLY HN 4.50 (# 785:15 Unique 2.41, 3.81 A) &rst ixpk= 785, nxpk= 15, iat= -1,1289, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1278,1279, &end # # 9 ASP HA 10 GLY HN 2.80 (# 786:15 Unique 2.27, 2.36 A) &rst ixpk= 786, nxpk= 15, iat= 158, 168, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 10 GLY HA+ 10 GLY HN 3.50 (# 787:15 Unique 2.48, 2.77 A) &rst ixpk= 787, nxpk= 15, iat= -1, 168, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 170, 171, &end # # 10 GLY HA- 10 GLY HN 2.80 (# 788:15 Unique 2.48, 2.77 A) &rst ixpk= 788, nxpk= 15, iat= -1, 168, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 170, 171, &end # # 9 ASP HB3 10 GLY HN 4.50 (# 789:15 Unique 3.60, 3.76 A) &rst ixpk= 789, nxpk= 15, iat= 161, 168, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 12 VAL QG- 10 GLY HN 3.50 (# 790:15 Unique 2.79, 4.37 A) &rst ixpk= 790, nxpk= 15, iat= -1, 168, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 205, 206, 207, 209, 210, 211, &end # # 12 VAL QG+ 10 GLY HN 5.50 (# 791:15 Unique 2.79, 4.37 A) &rst ixpk= 791, nxpk= 15, iat= -1, 168, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 205, 206, 207, 209, 210, 211, &end # # 41 ARG HN 40 GLY HN 2.80 (# 792:15 Unique 2.47, 2.66 A) &rst ixpk= 792, nxpk= 15, iat= 669, 662, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 39 ASP HA 40 GLY HN 3.50 (# 793:15 Unique 3.29, 3.41 A) &rst ixpk= 793, nxpk= 15, iat= 652, 662, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 38 ASP HA 40 GLY HN 3.50 (# 794:15 Unique 3.51, 3.54 A) &rst ixpk= 794, nxpk= 15, iat= 640, 662, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 40 GLY HA+ 40 GLY HN 2.80 (# 795:15 Unique 2.28, 2.66 A) &rst ixpk= 795, nxpk= 15, iat= -1, 662, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 664, 665, &end # # 40 GLY HA- 40 GLY HN 2.80 (# 796:15 Unique 2.28, 2.66 A) &rst ixpk= 796, nxpk= 15, iat= -1, 662, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 664, 665, &end # # 87 SER HN 32 GLY HN 4.50 (# 798:15 Unique 3.84, 4.04 A) &rst ixpk= 798, nxpk= 15, iat=1374, 531, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 15-2:799 32 GLY HN 2.80 (# 799:15 Single Ambig) &rst ixpk= 799, nxpk= 15, iat= -1, 531, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1=1356, 533, 534, &end # # 31 ALA HA 32 GLY HN 2.80 (# 800:15 Unique 2.38, 2.44 A) &rst ixpk= 800, nxpk= 15, iat= 523, 531, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 32 GLY HA- 32 GLY HN 2.80 (# 803:15 Unique 2.50, 2.79 A) &rst ixpk= 803, nxpk= 15, iat= -1, 531, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 533, 534, &end # # 31 ALA QB 32 GLY HN 2.80 (# 804:15 Unique 2.35, 3.37 A) &rst ixpk= 804, nxpk= 15, iat= -1, 531, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 525, 526, 527, &end # # 86 PHE HB2 32 GLY HN 5.50 (# 805:15 Unique 3.38, 3.62 A) &rst ixpk= 805, nxpk= 15, iat=1358, 531, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 15-2:806 63 GLY HN 4.50 (# 806:15 Single Ambig) &rst ixpk= 806, nxpk= 15, iat= -1,1007, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1=1098,1099,1100,1102,1103,1104,1098,1099,1100,1102, 1103,1104, &end # # 62 ASN HN 63 GLY HN 2.80 (# 807:15 Unique 2.34, 2.49 A) &rst ixpk= 807, nxpk= 15, iat= 993,1007, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 15-2:808 63 GLY HN 5.50 (# 808:15 Single Ambig) &rst ixpk= 808, nxpk= 15, iat= -1,1007, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 272, 276, 335, 343, &end # # 62 ASN HA 63 GLY HN 3.50 (# 809:15 Unique 3.52, 3.54 A) &rst ixpk= 809, nxpk= 15, iat= 995,1007, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 63 GLY HA+ 63 GLY HN 2.80 (# 810:15 Unique 2.25, 2.54 A) &rst ixpk= 810, nxpk= 15, iat= -1,1007, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1009,1010, &end # # 63 GLY HA- 63 GLY HN 2.80 (# 811:15 Unique 2.25, 2.54 A) &rst ixpk= 811, nxpk= 15, iat= -1,1007, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1009,1010, &end # # 62 ASN QB 63 GLY HN 4.50 (# 812:15 Unique 2.85, 3.47 A) &rst ixpk= 812, nxpk= 15, iat= -1,1007, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 997, 998, &end # # 36 ASN HB2 36 ASN HD2+ 4.50 (# 815:15 Unique 2.64, 3.50 A) &rst ixpk= 815, nxpk= 15, iat= 604, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 609, 610, &end # # 36 ASN HB3 36 ASN HD2+ 4.50 (# 816:15 Unique 2.24, 3.38 A) &rst ixpk= 816, nxpk= 15, iat= 605, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 609, 610, &end # # 9 ASP HB2 10 GLY HN 4.50 (# 817:15 Unique 3.99, 4.06 A) &rst ixpk= 817, nxpk= 15, iat= 160, 168, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 44 ILE HB 45 LEU HN 4.50 (# 819:15 Unique 3.88, 3.94 A) &rst ixpk= 819, nxpk= 15, iat= 728, 743, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 18 ARG HB+ 19 TYR HN 5.50 (# 823:15 Unique 2.72, 3.23 A) &rst ixpk= 823, nxpk= 15, iat= -1, 306, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 286, 287, &end # # 0 AMB 15-2:826 7 ILE HN 5.50 (# 826:15 Single Ambig) &rst ixpk= 826, nxpk= 15, iat= -1, 121, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 140, 724, &end # # 0 AMB 15-2:827 6 ILE HN 5.50 (# 827:15 Single Ambig) &rst ixpk= 827, nxpk= 15, iat= -1, 102, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 78,1180, &end # # 6 ILE HN 5 ARG HN 4.50 (# 830:15 Unique 4.22, 4.24 A) &rst ixpk= 830, nxpk= 15, iat= 102, 78, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 13 GLN HB3 14 GLY HN 4.50 (# 831:15 Unique 2.37, 2.52 A) &rst ixpk= 831, nxpk= 15, iat= 220, 232, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 15 VAL HB 15 VAL HN 5.50 (# 832:15 Unique 3.78, 3.79 A) &rst ixpk= 832, nxpk= 15, iat= 243, 239, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 20 PHE QD 20 PHE HN 5.50 (# 834:15 Unique 2.54, 4.66 A) &rst ixpk= 834, nxpk= 15, iat= -1, 327, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 335, 343, &end # # 17 PHE HA 21 VAL HN 5.50 (# 835:15 Unique 3.80, 3.89 A) &rst ixpk= 835, nxpk= 15, iat= 264, 347, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 22 GLN HA 23 MET HN 5.50 (# 836:15 Unique 3.62, 3.62 A) &rst ixpk= 836, nxpk= 15, iat= 365, 380, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 73 SER HN 72 ILE HN 5.50 (# 837:15 Unique 4.25, 4.27 A) &rst ixpk= 837, nxpk= 15, iat=1153,1134, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 38 ASP QB 38 ASP HN 4.50 (# 842:15 Unique 2.44, 2.49 A) &rst ixpk= 842, nxpk= 15, iat= -1, 638, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 642, 643, &end # # 37 ARG HA 38 ASP HN 5.50 (# 843:15 Unique 2.25, 2.32 A) &rst ixpk= 843, nxpk= 15, iat= 616, 638, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 41 ARG HN 39 ASP HN 4.50 (# 845:15 Unique 3.52, 3.99 A) &rst ixpk= 845, nxpk= 15, iat= 669, 650, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 36 ASN HA 43 GLU HN 4.50 (# 847:15 Unique 3.36, 3.46 A) &rst ixpk= 847, nxpk= 15, iat= 602, 709, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 42 VAL HN 43 GLU HN 5.50 (# 848:15 Unique 4.32, 4.37 A) &rst ixpk= 848, nxpk= 15, iat= 693, 709, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 45 LEU HN 44 ILE HN 5.50 (# 849:15 Unique 4.32, 4.38 A) &rst ixpk= 849, nxpk= 15, iat= 743, 724, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 47 GLU HN 48 GLY HN 5.50 (# 850:15 Unique 4.19, 4.30 A) &rst ixpk= 850, nxpk= 15, iat= 772, 787, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 15-2:852 48 GLY HN 5.50 (# 852:15 Single Ambig) &rst ixpk= 852, nxpk= 15, iat= -1, 787, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1259,1260, 25, 26, &end # # 80 LEU QD- 48 GLY HN 4.50 (# 855:15 Unique 2.61, 8.14 A) &rst ixpk= 855, nxpk= 15, iat= -1, 787, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1264,1265,1266,1268,1269,1270, &end # # 50 GLU HA 51 ASN HN 4.50 (# 857:15 Unique 3.60, 3.61 A) &rst ixpk= 857, nxpk= 15, iat= 810, 823, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 54 GLN HN 52 ALA HN 4.50 (# 859:15 Unique 3.83, 3.96 A) &rst ixpk= 859, nxpk= 15, iat= 866, 837, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 28 ARG HD- 56 PHE HN 4.50 (# 861:15 Unique 5.82, 8.44 A) &rst ixpk= 861, nxpk= 15, iat= -1, 894, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 466, 467, &end # # 57 VAL HA 61 LYS HN 5.50 (# 863:15 Unique 3.93, 4.00 A) &rst ixpk= 863, nxpk= 15, iat= 916, 971, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 60 VAL HA 61 LYS HN 5.50 (# 864:15 Unique 3.62, 3.63 A) &rst ixpk= 864, nxpk= 15, iat= 957, 971, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 59 ALA HA 62 ASN HN 4.50 (# 865:15 Unique 3.30, 3.37 A) &rst ixpk= 865, nxpk= 15, iat= 947, 993, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 66 PHE HB- 67 SER HN 5.50 (# 866:15 Unique 3.49, 4.01 A) &rst ixpk= 866, nxpk= 15, iat= -1,1059, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1043,1044, &end # # 64 SER HN 67 SER HN 4.50 (# 867:15 Unique 4.09, 4.21 A) &rst ixpk= 867, nxpk= 15, iat=1014,1059, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 68 LYS QD 69 VAL HN 4.50 (# 868:15 Unique 3.00, 5.28 A) &rst ixpk= 868, nxpk= 15, iat= -1,1092, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1080,1081, &end # # 0 AMB 15-2:869 69 VAL HN 4.50 (# 869:15 Single Ambig) &rst ixpk= 869, nxpk= 15, iat= -1,1092, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1074,1075, 179, 180, &end # # 4 TYR HA 77 SER HN 5.50 (# 871:15 Unique 3.50, 3.66 A) &rst ixpk= 871, nxpk= 15, iat= 59,1209, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 87 SER HN 86 PHE HN 4.50 (# 872:15 Unique 4.08, 4.38 A) &rst ixpk= 872, nxpk= 15, iat=1374,1354, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 89 VAL HN 90 TYR HN 4.50 (# 873:15 Unique 4.41, 4.49 A) &rst ixpk= 873, nxpk= 15, iat=1404,1420, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 90 TYR HN 89 VAL HN 4.50 (# 874:15 Unique 4.41, 4.49 A) &rst ixpk= 874, nxpk= 15, iat=1420,1404, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 3 GLN HB3 4 TYR HN 5.50 (# 877:15 Unique 3.82, 4.11 A) &rst ixpk= 877, nxpk= 15, iat= 45, 57, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 79 SER HN 80 LEU HN 4.50 (# 878:15 Unique 4.34, 4.55 A) &rst ixpk= 878, nxpk= 15, iat=1244,1255, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 86 PHE HN 87 SER HN 5.50 (# 879:15 Unique 4.08, 4.38 A) &rst ixpk= 879, nxpk= 15, iat=1354,1374, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 36 ASN HD2- 36 ASN HN 5.50 (# 880:15 Unique 3.64, 4.86 A) &rst ixpk= 880, nxpk= 15, iat= -1, 600, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 609, 610, &end # # 36 ASN HB3 13 GLN HE2+ 4.50 (# 882:15 Unique 4.80, 6.19 A) &rst ixpk= 882, nxpk= 15, iat= 605, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 227, 228, &end # # 26 ASP HN 28 ARG HN 5.50 (# 889:15 Unique 4.37, 4.46 A) &rst ixpk= 889, nxpk= 15, iat= 422, 456, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 53 LEU HN 55 SER HN 5.50 (# 890:15 Unique 4.40, 4.46 A) &rst ixpk= 890, nxpk= 15, iat= 847, 883, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 57 VAL HN 54 GLN HN 5.50 (# 891:15 Unique 4.71, 4.78 A) &rst ixpk= 891, nxpk= 15, iat= 914, 866, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 15-2:897 10 GLY HN 5.50 (# 897:15 Single Ambig) &rst ixpk= 897, nxpk= 15, iat= -1, 168, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 671, 177, &end # # 70 THR HN 10 GLY HN 5.50 (# 898:15 Unique 4.34, 4.39 A) &rst ixpk= 898, nxpk= 15, iat=1108, 168, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 12 VAL QG- 11 ARG HN 5.50 (# 899:15 Unique 3.37, 5.06 A) &rst ixpk= 899, nxpk= 15, iat= -1, 175, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 205, 206, 207, 209, 210, 211, &end # # 11 ARG HB+ 12 VAL HN 4.50 (# 900:15 Unique 4.50, 4.58 A) &rst ixpk= 900, nxpk= 15, iat= -1, 199, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 179, 180, &end # # 12 VAL HN 11 ARG HN 5.50 (# 901:15 Unique 3.86, 3.95 A) &rst ixpk= 901, nxpk= 15, iat= 199, 175, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 11 ARG HN 12 VAL HN 4.50 (# 902:15 Unique 3.86, 3.95 A) &rst ixpk= 902, nxpk= 15, iat= 175, 199, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 12 VAL QG+ 13 GLN HN 5.50 (# 903:15 Unique 3.70, 4.93 A) &rst ixpk= 903, nxpk= 15, iat= -1, 215, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 205, 206, 207, 209, 210, 211, &end # # 30 LEU HN 28 ARG HN 4.50 (# 907:15 Unique 3.13, 3.23 A) &rst ixpk= 907, nxpk= 15, iat= 502, 456, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 28 ARG HB2 29 LYS HN 4.50 (# 908:15 Unique 4.48, 4.53 A) &rst ixpk= 908, nxpk= 15, iat= 460, 480, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 85 ARG HN 32 GLY HN 4.50 (# 909:15 Unique 3.58, 3.98 A) &rst ixpk= 909, nxpk= 15, iat=1330, 531, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 33 TRP HB- 33 TRP HN 4.50 (# 910:15 Unique 3.40, 3.76 A) &rst ixpk= 910, nxpk= 15, iat= -1, 538, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 542, 543, &end # # 33 TRP HB+ 33 TRP HN 4.50 (# 911:15 Unique 3.40, 3.76 A) &rst ixpk= 911, nxpk= 15, iat= -1, 538, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 542, 543, &end # # 86 PHE QE 34 VAL HN 4.50 (# 912:15 Unique 3.45, 4.52 A) &rst ixpk= 912, nxpk= 15, iat= -1, 562, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1364,1368, &end # # 43 GLU HG+ 43 GLU HN 4.50 (# 915:15 Unique 4.11, 4.45 A) &rst ixpk= 915, nxpk= 15, iat= -1, 709, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 716, 717, &end # # 0 AMB 15-2:917 48 GLY HN 5.50 (# 917:15 Single Ambig) &rst ixpk= 917, nxpk= 15, iat= -1, 787, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 795, 796, 849, &end # # 60 VAL HN 58 GLU HN 5.50 (# 919:15 Unique 4.08, 4.14 A) &rst ixpk= 919, nxpk= 15, iat= 955, 930, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 85 ARG HN 86 PHE HN 5.50 (# 923:15 Unique 4.31, 4.41 A) &rst ixpk= 923, nxpk= 15, iat=1330,1354, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 88 ILE HN 87 SER HN 4.50 (# 924:15 Unique 4.46, 4.52 A) &rst ixpk= 924, nxpk= 15, iat=1385,1374, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 15-2:925 88 ILE HN 4.50 (# 925:15 Single Ambig) &rst ixpk= 925, nxpk= 15, iat= -1,1385, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1374, 562, &end # # 34 VAL QG+ 88 ILE HN 4.50 (# 926:15 Unique 4.28, 6.68 A) &rst ixpk= 926, nxpk= 15, iat= -1,1385, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 568, 569, 570, 572, 573, 574, &end # # 89 VAL HB 91 SER HN 5.50 (# 927:15 Unique 3.07, 3.75 A) &rst ixpk= 927, nxpk= 15, iat=1408,1441, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 72 ILE HA 7 ILE HN 5.50 (# 929:15 Unique 4.43, 4.48 A) &rst ixpk= 929, nxpk= 15, iat=1136, 121, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 33 TRP HA 33 TRP HN 2.80 (# 930:15 Unique 2.85, 2.88 A) &rst ixpk= 930, nxpk= 15, iat= 540, 538, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 44 ILE HA 44 ILE HN 4.50 (# 931:15 Unique 2.96, 2.98 A) &rst ixpk= 931, nxpk= 15, iat= 726, 724, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 17 PHE HZ 63 GLY HN 5.50 (# 932:15 Unique 4.00, 4.32 A) &rst ixpk= 932, nxpk= 15, iat= 274,1007, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 63 GLY HN 64 SER HN 5.50 (# 933:15 Unique 4.52, 4.56 A) &rst ixpk= 933, nxpk= 15, iat=1007,1014, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 15-2:934 64 SER HN 5.50 (# 934:15 Single Ambig) &rst ixpk= 934, nxpk= 15, iat= -1,1014, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1=1098,1099,1100,1102,1103,1104,1098,1099,1100,1102, 1103,1104, &end # # 67 SER HN 68 LYS HN 4.50 (# 939:15 Unique 4.54, 4.55 A) &rst ixpk= 939, nxpk= 15, iat=1059,1070, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 15 VAL QG- 68 LYS HN 5.50 (# 940:15 Unique 3.52, 5.18 A) &rst ixpk= 940, nxpk= 15, iat= -1,1070, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 245, 246, 247, 249, 250, 251, &end # # 0 AMB 15-2:941 68 LYS HN 2.80 (# 941:15 Single Ambig) &rst ixpk= 941, nxpk= 15, iat= -1,1070, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 179, 180,1074,1075, &end # # 0 AMB 15-2:942 0 AMB 15-1:942 4.50 (# 942:15 Double Ambig) &rst ixpk= 942, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1112, 789, 790, igr2=1108, 772, &end # # 0 AMB 15-2:943 70 THR HN 4.50 (# 943:15 Single Ambig) &rst ixpk= 943, nxpk= 15, iat= -1,1108, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 156, 168, &end # # 0 AMB 15-2:944 71 ASP HN 5.50 (# 944:15 Single Ambig) &rst ixpk= 944, nxpk= 15, iat= -1,1122, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1136, 158, &end # # 74 VAL HA 73 SER HN 5.50 (# 945:15 Unique 4.79, 4.81 A) &rst ixpk= 945, nxpk= 15, iat=1166,1153, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 74 VAL HA 75 THR HN 2.80 (# 946:15 Unique 2.20, 2.22 A) &rst ixpk= 946, nxpk= 15, iat=1166,1180, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 15-2:949 77 SER HN 4.50 (# 949:15 Single Ambig) &rst ixpk= 949, nxpk= 15, iat= -1,1209, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 30, 31, 32, 34, 35, 36, 30, 31, 32, 34, 35, 36, &end # # 81 GLU HG+ 81 GLU HN 4.50 (# 952:15 Unique 1.99, 3.11 A) &rst ixpk= 952, nxpk= 15, iat= -1,1274, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1281,1282, &end # # 31 ALA QB 83 HIS HN 5.50 (# 953:15 Unique 3.50, 4.73 A) &rst ixpk= 953, nxpk= 15, iat= -1,1296, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 525, 526, 527, &end # # 81 GLU QB 83 HIS HN 5.50 (# 954:15 Unique 2.08, 3.95 A) &rst ixpk= 954, nxpk= 15, iat= -1,1296, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1278,1279, &end # # 60 VAL QG2 59 ALA HN 5.50 (# 956:15 Unique 4.54, 5.60 A) &rst ixpk= 956, nxpk= 15, iat= -1, 945, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 965, 966, 967, &end # # 58 GLU HN 60 VAL HN 4.50 (# 957:15 Unique 4.08, 4.14 A) &rst ixpk= 957, nxpk= 15, iat= 930, 955, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 90 TYR QE 90 TYR HN 5.50 (# 959:15 Unique 3.87, 6.73 A) &rst ixpk= 959, nxpk= 15, iat= -1,1420, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1430,1435, &end # # 13 GLN HG- 13 GLN HN 4.50 (# 960:15 Unique 4.02, 4.56 A) &rst ixpk= 960, nxpk= 15, iat= -1, 215, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 222, 223, &end # # 20 PHE HA 21 VAL HN 5.50 (# 962:15 Unique 3.58, 3.60 A) &rst ixpk= 962, nxpk= 15, iat= 329, 347, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 47 GLU HG+ 47 GLU HN 4.50 (# 963:15 Unique 2.54, 3.44 A) &rst ixpk= 963, nxpk= 15, iat= -1, 772, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 779, 780, &end # # 17 PHE HB- 18 ARG HN 5.50 (# 964:15 Unique 2.42, 3.15 A) &rst ixpk= 964, nxpk= 15, iat= -1, 282, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 266, 267, &end # # 62 ASN QB 62 ASN HD2+ 2.80 (# 965:15 Unique 2.40, 3.45 A) &rst ixpk= 965, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 997, 998, igr2=1002,1003, &end # # 13 GLN HB2 13 GLN HE2+ 4.50 (# 966:15 Unique 4.10, 4.65 A) &rst ixpk= 966, nxpk= 15, iat= 219, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 227, 228, &end # # 0 AMB 15-2:968 0 AMB 15-1:968 5.50 (# 968:15 Double Ambig) &rst ixpk= 968, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 292, 293, 604, igr2= 227, 228, 227, 228, &end # # 44 ILE QG1 44 ILE HN 3.50 (# 969:15 Unique 2.35, 3.42 A) &rst ixpk= 969, nxpk= 15, iat= -1, 724, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 734, 735, &end # # 3 GLN HB3 3 GLN HE2- 5.50 (# 988:15 Unique 3.04, 3.69 A) &rst ixpk= 988, nxpk= 15, iat= 45, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 52, 53, &end # # 54 GLN HB3 56 PHE HN 5.50 (# 990:15 Unique 5.16, 5.20 A) &rst ixpk= 990, nxpk= 15, iat= 871, 894, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 42 VAL HN 41 ARG HN 4.50 (# 991:15 Unique 4.56, 4.59 A) &rst ixpk= 991, nxpk= 15, iat= 693, 669, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 25 ALA HA 30 LEU HN 5.50 (# 992:15 Unique 3.18, 3.43 A) &rst ixpk= 992, nxpk= 15, iat= 414, 502, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 30 LEU HG 28 ARG HN 5.50 (# 997:15 Unique 3.18, 4.47 A) &rst ixpk= 997, nxpk= 15, iat= 509, 456, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 25 ALA HA 28 ARG HN 5.50 (# 998:15 Unique 3.87, 3.99 A) &rst ixpk= 998, nxpk= 15, iat= 414, 456, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 54 GLN HB2 54 GLN HE2- 5.50 (# 999:15 Unique 3.80, 4.81 A) &rst ixpk= 999, nxpk= 15, iat= 870, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 878, 879, &end # # 54 GLN HG+ 54 GLN HE2- 5.50 (# 1000:15 Unique 2.23, 3.34 A) &rst ixpk= 1000, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 873, 874, igr2= 878, 879, &end # # 0 AMB 15-2:1002 22 GLN HE2- 5.50 (# 1002:15 Single Ambig) &rst ixpk= 1002, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 412,1385, igr2= 375, 376, &end # # 0 AMB 15-2:1007 0 AMB 15-1:1007 4.50 (# 1007:15 Double Ambig) &rst ixpk= 1007, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.58, r4= 9.08, igr1= 699, 700, 701, 703, 704, 705, 699, 700, 701, 703, 704, 705, igr2= 227, 228, 227, 228, &end # # 14 GLY HN 36 ASN HD2+ 5.50 (# 1011:15 Unique 7.38, 8.38 A) &rst ixpk= 1011, nxpk= 15, iat= 232, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 609, 610, &end # # 36 ASN HN 36 ASN HD2- 5.50 (# 1012:15 Unique 3.64, 4.86 A) &rst ixpk= 1012, nxpk= 15, iat= 600, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 609, 610, &end # # 14 GLY HN 36 ASN HD2- 5.50 (# 1013:15 Unique 7.38, 8.38 A) &rst ixpk= 1013, nxpk= 15, iat= 232, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 609, 610, &end # # 33 TRP HZ2 33 TRP HE1 5.50 (# 1014:15 Unique 2.85, 2.86 A) &rst ixpk= 1014, nxpk= 15, iat= 551, 548, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # # 2 LEU HG 2 LEU HB+ 2.80 (# 0:25 Unique 2.47, 2.79 A) &rst ixpk= 0, nxpk= 25, iat= 28, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, rk2=20.0, rk3=20.0, ir6=1, ialtd=0, igr2= 25, 26, &end # # 0 AMB 25-3:1 0 AMB 25-1:1 5.50 (# 1:25 Double Ambig) &rst ixpk= 1, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.49, r4=10.99, igr1= 30, 31, 32, 34, 35, 36, 30, 31, 32, 34, 35, 36, igr2= 25, 26, 25, 26, &end # # 53 LEU QD- 2 LEU HB+ 4.50 (# 2:25 Unique 2.15, 5.15 A) &rst ixpk= 2, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 856, 857, 858, 860, 861, 862, igr2= 25, 26, &end # # 2 LEU HA 2 LEU HB+ 4.50 (# 3:25 Unique 2.49, 2.81 A) &rst ixpk= 3, nxpk= 25, iat= 23, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 25, 26, &end # # 2 LEU HG 2 LEU HB- 2.80 (# 4:25 Unique 2.47, 2.79 A) &rst ixpk= 4, nxpk= 25, iat= 28, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2= 25, 26, &end # # 0 AMB 25-3:5 2 LEU HB- 5.50 (# 5:25 Single Ambig) &rst ixpk= 5, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.34, r4= 9.84, igr1= 30, 31, 32, 34, 35, 36, 30, 31, 32, 34, 35, 36, igr2= 25, 26, &end # # 53 LEU QD- 2 LEU HB- 4.50 (# 6:25 Unique 2.15, 5.15 A) &rst ixpk= 6, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 856, 857, 858, 860, 861, 862, igr2= 25, 26, &end # # 3 GLN HN 2 LEU HB- 4.50 (# 7:25 Unique 3.00, 3.71 A) &rst ixpk= 7, nxpk= 25, iat= 40, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 25, 26, &end # # 2 LEU HA 2 LEU HB- 4.50 (# 8:25 Unique 2.49, 2.81 A) &rst ixpk= 8, nxpk= 25, iat= 23, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 25, 26, &end # # 16 GLY HN 16 GLY QA 3.50 (# 9:25 Unique 2.27, 2.56 A) &rst ixpk= 9, nxpk= 25, iat= 255, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 257, 258, &end # # 14 GLY HN 14 GLY QA 2.80 (# 10:25 Unique 2.31, 2.63 A) &rst ixpk= 10, nxpk= 25, iat= 232, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2= 234, 235, &end # # 15 VAL HN 14 GLY QA 4.50 (# 11:25 Unique 3.20, 3.34 A) &rst ixpk= 11, nxpk= 25, iat= 239, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 234, 235, &end # # 49 PRO HD+ 48 GLY HA- 3.50 (# 12:25 Unique 2.27, 2.79 A) &rst ixpk= 12, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 795, 796, igr2= 789, 790, &end # # 30 LEU QD- 48 GLY HA- 3.50 (# 13:25 Unique 2.05, 4.40 A) &rst ixpk= 13, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 511, 512, 513, 515, 516, 517, igr2= 789, 790, &end # # 49 PRO HD- 48 GLY HA+ 4.50 (# 14:25 Unique 2.27, 2.79 A) &rst ixpk= 14, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 795, 796, igr2= 789, 790, &end # # 49 PRO HD+ 48 GLY HA+ 3.50 (# 15:25 Unique 2.27, 2.79 A) &rst ixpk= 15, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 795, 796, igr2= 789, 790, &end # # 30 LEU QD- 48 GLY HA+ 3.50 (# 16:25 Unique 2.05, 4.40 A) &rst ixpk= 16, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 511, 512, 513, 515, 516, 517, igr2= 789, 790, &end # # 82 GLY HN 82 GLY HA+ 3.50 (# 18:25 Unique 2.29, 2.60 A) &rst ixpk= 18, nxpk= 25, iat=1289, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1291,1292, &end # # 83 HIS HN 82 GLY HA- 3.50 (# 19:25 Unique 2.50, 3.21 A) &rst ixpk= 19, nxpk= 25, iat=1296, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1291,1292, &end # # 82 GLY HN 82 GLY HA- 2.80 (# 20:25 Unique 2.29, 2.60 A) &rst ixpk= 20, nxpk= 25, iat=1289, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2=1291,1292, &end # # 40 GLY HN 40 GLY HA+ 3.50 (# 22:25 Unique 2.28, 2.66 A) &rst ixpk= 22, nxpk= 25, iat= 662, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 664, 665, &end # # 9 ASP HN 9 ASP HB3 3.50 (# 30:25 Unique 2.57, 2.68 A) &rst ixpk= 30, nxpk= 25, iat= 156, 161, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 9 ASP HA 9 ASP HB3 5.50 (# 31:25 Unique 3.02, 3.03 A) &rst ixpk= 31, nxpk= 25, iat= 158, 161, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 9 ASP HA 9 ASP HB2 3.50 (# 32:25 Unique 2.47, 2.52 A) &rst ixpk= 32, nxpk= 25, iat= 158, 160, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 9 ASP HN 9 ASP HB2 3.50 (# 33:25 Unique 2.92, 3.07 A) &rst ixpk= 33, nxpk= 25, iat= 156, 160, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 71 ASP HB- 9 ASP HB2 3.50 (# 35:25 Unique 3.23, 4.31 A) &rst ixpk= 35, nxpk= 25, iat= -1, 160, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1126,1127, &end # # 63 GLY HN 63 GLY HA+ 3.50 (# 36:25 Unique 2.25, 2.54 A) &rst ixpk= 36, nxpk= 25, iat=1007, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1009,1010, &end # # 0 AMB 25-3:37 0 AMB 25-1:37 3.50 (# 37:25 Double Ambig) &rst ixpk= 37, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.67, r4= 7.17, igr1=1098,1099,1100,1102,1103,1104,1098,1099,1100,1102, 1103,1104, igr2=1009,1010,1009,1010, &end # # 10 GLY HN 10 GLY HA- 3.50 (# 40:25 Unique 2.48, 2.77 A) &rst ixpk= 40, nxpk= 25, iat= 168, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 170, 171, &end # # 70 THR QG2 10 GLY HA- 3.50 (# 43:25 Unique 2.59, 3.65 A) &rst ixpk= 43, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1114,1115,1116, igr2= 170, 171, &end # # 11 ARG HN 10 GLY HA- 3.50 (# 44:25 Unique 2.23, 2.57 A) &rst ixpk= 44, nxpk= 25, iat= 175, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 170, 171, &end # # 0 AMB 25-3:45 63 GLY HA- 4.50 (# 45:25 Single Ambig) &rst ixpk= 45, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 272, 276,1014, igr2=1009,1010, &end # # 71 ASP HN 71 ASP HB+ 4.50 (# 47:25 Unique 2.86, 3.24 A) &rst ixpk= 47, nxpk= 25, iat=1122, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1126,1127, &end # # 71 ASP HA 71 ASP HB+ 3.50 (# 48:25 Unique 2.35, 2.74 A) &rst ixpk= 48, nxpk= 25, iat=1124, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1126,1127, &end # # 71 ASP HA 71 ASP HB- 2.80 (# 50:25 Unique 2.35, 2.74 A) &rst ixpk= 50, nxpk= 25, iat=1124, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2=1126,1127, &end # # 37 ARG HG- 37 ARG HD+ 3.50 (# 52:25 Unique 2.36, 2.65 A) &rst ixpk= 52, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 621, 622, igr2= 624, 625, &end # # 37 ARG HG+ 37 ARG HD+ 3.50 (# 55:25 Unique 2.36, 2.65 A) &rst ixpk= 55, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 621, 622, igr2= 624, 625, &end # # 37 ARG HB2 37 ARG HD+ 3.50 (# 56:25 Unique 2.48, 3.08 A) &rst ixpk= 56, nxpk= 25, iat= 618, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 624, 625, &end # # 37 ARG HB2 37 ARG HD- 3.50 (# 62:25 Unique 2.48, 3.08 A) &rst ixpk= 62, nxpk= 25, iat= 618, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 624, 625, &end # # 41 ARG HG+ 41 ARG QD 2.80 (# 63:25 Unique 2.19, 2.71 A) &rst ixpk= 63, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 676, 677, igr2= 679, 680, &end # # 0 AMB 25-3:64 0 AMB 25-1:64 2.80 (# 64:25 Double Ambig) &rst ixpk= 64, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1= 127, 128, 129, 134, 135, 136, igr2= 679, 680, 624, 625, &end # # 0 AMB 25-3:66 0 AMB 25-1:66 4.50 (# 66:25 Double Ambig) &rst ixpk= 66, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 160, 591, 592, igr2= 679, 680, 624, 625, &end # # 0 AMB 25-3:67 0 AMB 25-1:67 2.80 (# 67:25 Double Ambig) &rst ixpk= 67, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94, igr1= 673, 674, 621, 622, igr2= 679, 680, 624, 625, &end # # 0 AMB 25-3:68 0 AMB 25-1:68 2.80 (# 68:25 Double Ambig) &rst ixpk= 68, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94, igr1= 676, 677, 621, 622, igr2= 679, 680, 624, 625, &end # # 11 ARG HB+ 11 ARG HD+ 3.50 (# 73:25 Unique 2.36, 3.23 A) &rst ixpk= 73, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 179, 180, igr2= 185, 186, &end # # 0 AMB 25-3:74 0 AMB 25-1:74 2.80 (# 74:25 Double Ambig) &rst ixpk= 74, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59, igr1= 182, 183, 179, 180,1224,1225, igr2= 185, 186, 185, 186,1230,1231, &end # # 11 ARG HG+ 11 ARG HD+ 3.50 (# 75:25 Unique 2.33, 2.65 A) &rst ixpk= 75, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 182, 183, igr2= 185, 186, &end # # 15 VAL QG+ 11 ARG HD+ 4.50 (# 76:25 Unique 2.30, 4.74 A) &rst ixpk= 76, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 245, 246, 247, 249, 250, 251, igr2= 185, 186, &end # # 5 ARG HG- 5 ARG HD+ 4.50 (# 77:25 Unique 2.31, 2.72 A) &rst ixpk= 77, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 85, 86, igr2= 88, 89, &end # # 78 ARG HB+ 78 ARG QD 3.50 (# 78:25 Unique 2.36, 3.46 A) &rst ixpk= 78, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1224,1225, igr2=1230,1231, &end # # 78 ARG HB- 78 ARG QD 2.80 (# 79:25 Unique 2.36, 3.46 A) &rst ixpk= 79, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1=1224,1225, igr2=1230,1231, &end # # 0 AMB 25-3:80 78 ARG QD 3.50 (# 80:25 Single Ambig) &rst ixpk= 80, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1= 30, 31, 32, 34, 35, 36, 30, 31, 32, 34, 35, 36, igr2=1230,1231, &end # # 85 ARG HB+ 85 ARG QD 2.80 (# 82:25 Unique 2.36, 3.21 A) &rst ixpk= 82, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1=1334,1335, igr2=1340,1341, &end # # 85 ARG HG+ 85 ARG QD 3.50 (# 83:25 Unique 2.21, 2.65 A) &rst ixpk= 83, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1337,1338, igr2=1340,1341, &end # # 85 ARG HG- 85 ARG QD 3.50 (# 84:25 Unique 2.21, 2.65 A) &rst ixpk= 84, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1337,1338, igr2=1340,1341, &end # # 5 ARG HG- 5 ARG HD+ 3.50 (# 86:25 Unique 2.31, 2.72 A) &rst ixpk= 86, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 85, 86, igr2= 88, 89, &end # # 5 ARG HG+ 5 ARG HD+ 3.50 (# 87:25 Unique 2.31, 2.72 A) &rst ixpk= 87, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 85, 86, igr2= 88, 89, &end # # 5 ARG HE 5 ARG HD- 4.50 (# 88:25 Unique 2.33, 2.77 A) &rst ixpk= 88, nxpk= 25, iat= 91, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 88, 89, &end # # 5 ARG HG+ 5 ARG HD- 3.50 (# 90:25 Unique 2.31, 2.72 A) &rst ixpk= 90, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 85, 86, igr2= 88, 89, &end # # 5 ARG HG- 5 ARG HD- 4.50 (# 91:25 Unique 2.31, 2.72 A) &rst ixpk= 91, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 85, 86, igr2= 88, 89, &end # # 30 LEU QD+ 30 LEU HB2 3.50 (# 93:25 Unique 2.48, 3.54 A) &rst ixpk= 93, nxpk= 25, iat= -1, 506, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 511, 512, 513, 515, 516, 517, &end # # 30 LEU HA 30 LEU HB3 4.50 (# 94:25 Unique 2.50, 2.56 A) &rst ixpk= 94, nxpk= 25, iat= 504, 507, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 30 LEU QD- 30 LEU HB3 3.50 (# 96:25 Unique 2.43, 3.35 A) &rst ixpk= 96, nxpk= 25, iat= -1, 507, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 511, 512, 513, 515, 516, 517, &end # # 45 LEU QD+ 45 LEU HB+ 3.50 (# 98:25 Unique 2.31, 3.33 A) &rst ixpk= 98, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 752, 753, 754, 756, 757, 758, igr2= 747, 748, &end # # 88 ILE QG2 18 ARG HD+ 3.50 (# 102:25 Unique 2.36, 4.46 A) &rst ixpk= 102, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1391,1392,1393, igr2= 292, 293, &end # # 88 ILE QG2 18 ARG HD- 3.50 (# 103:25 Unique 2.36, 4.46 A) &rst ixpk= 103, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1391,1392,1393, igr2= 292, 293, &end # # 82 GLY HN 80 LEU QB 3.50 (# 105:25 Unique 2.35, 3.80 A) &rst ixpk= 105, nxpk= 25, iat=1289, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1259,1260, &end # # 80 LEU QD+ 80 LEU QB 3.50 (# 106:25 Unique 2.30, 3.33 A) &rst ixpk= 106, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1=1264,1265,1266,1268,1269,1270, igr2=1259,1260, &end # # 80 LEU QD- 80 LEU QB 3.50 (# 107:25 Unique 2.30, 3.33 A) &rst ixpk= 107, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1=1264,1265,1266,1268,1269,1270, igr2=1259,1260, &end # # 80 LEU HN 80 LEU QB 4.50 (# 108:25 Unique 2.39, 3.22 A) &rst ixpk= 108, nxpk= 25, iat=1255, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1259,1260, &end # # 80 LEU HA 80 LEU QB 3.50 (# 109:25 Unique 2.32, 2.70 A) &rst ixpk= 109, nxpk= 25, iat=1257, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1259,1260, &end # # 44 ILE HN 44 ILE HB 3.50 (# 110:25 Unique 2.35, 2.64 A) &rst ixpk= 110, nxpk= 25, iat= 724, 728, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 25-3:111 44 ILE HB 2.80 (# 111:25 Single Ambig) &rst ixpk= 111, nxpk= 25, iat= -1, 728, r1= 1.30, r2= 1.80, r3= 3.66, r4= 4.16, igr1= 730, 731, 732, 734, 735, &end # # 0 AMB 25-3:112 0 AMB 25-1:112 4.50 (# 112:25 Double Ambig) &rst ixpk= 112, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1= 490, 491, 981, 982, igr2= 493, 494, 984, 985, &end # # 29 LYS QG 29 LYS QE 3.50 (# 113:25 Unique 2.39, 3.05 A) &rst ixpk= 113, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 487, 488, igr2= 493, 494, &end # # 0 AMB 25-3:114 68 LYS QE 2.80 (# 114:25 Single Ambig) &rst ixpk= 114, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1=1074,1075,1080,1081, igr2=1083,1084, &end # # 70 THR QG2 68 LYS QE 4.50 (# 115:25 Unique 2.38, 4.46 A) &rst ixpk= 115, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1114,1115,1116, igr2=1083,1084, &end # # 0 AMB 25-3:116 6 ILE HB 3.50 (# 116:25 Single Ambig) &rst ixpk= 116, nxpk= 25, iat= -1, 106, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 115, 116, 117, 146, 147, 148, 150, 151, 152, &end # # 0 AMB 25-3:117 6 ILE HB 2.80 (# 117:25 Single Ambig) &rst ixpk= 117, nxpk= 25, iat= -1, 106, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 737, 738, 739, 108, 109, 110, &end # # 27 LYS QG 27 LYS HE- 3.50 (# 118:25 Unique 2.31, 3.54 A) &rst ixpk= 118, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 441, 442, igr2= 447, 448, &end # # 27 LYS QD 27 LYS HE- 3.50 (# 119:25 Unique 2.32, 2.63 A) &rst ixpk= 119, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 444, 445, igr2= 447, 448, &end # # 35 LYS HD- 35 LYS HE- 3.50 (# 120:25 Unique 2.25, 2.72 A) &rst ixpk= 120, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 588, 589, igr2= 591, 592, &end # # 0 AMB 25-3:121 35 LYS HE- 3.50 (# 121:25 Single Ambig) &rst ixpk= 121, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 585, 586, 621, 622, igr2= 591, 592, &end # # 35 LYS HD+ 35 LYS HE+ 3.50 (# 122:25 Unique 2.25, 2.72 A) &rst ixpk= 122, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 588, 589, igr2= 591, 592, &end # # 35 LYS HD+ 35 LYS HE- 4.50 (# 123:25 Unique 2.25, 2.72 A) &rst ixpk= 123, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 588, 589, igr2= 591, 592, &end # # 35 LYS HG- 35 LYS HE+ 4.50 (# 125:25 Unique 2.25, 3.09 A) &rst ixpk= 125, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 585, 586, igr2= 591, 592, &end # # 6 ILE HN 6 ILE HB 4.50 (# 126:25 Unique 2.71, 2.78 A) &rst ixpk= 126, nxpk= 25, iat= 102, 106, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 72 ILE HA 72 ILE HB 3.50 (# 127:25 Unique 2.38, 2.42 A) &rst ixpk= 127, nxpk= 25, iat=1136,1138, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 72 ILE QD1 72 ILE HB 3.50 (# 128:25 Unique 2.44, 3.09 A) &rst ixpk= 128, nxpk= 25, iat= -1,1138, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1147,1148,1149, &end # # 0 AMB 25-3:131 72 ILE HB 2.80 (# 131:25 Single Ambig) &rst ixpk= 131, nxpk= 25, iat= -1,1138, r1= 1.30, r2= 1.80, r3= 4.35, r4= 4.85, igr1=1098,1099,1100,1102,1103,1104,1098,1099,1100,1102, 1103,1104,1144,1145, &end # # 72 ILE QG2 72 ILE HB 2.80 (# 132:25 Unique 2.42, 2.66 A) &rst ixpk= 132, nxpk= 25, iat= -1,1138, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1=1140,1141,1142, &end # # 17 PHE QD 17 PHE HB+ 4.50 (# 133:25 Unique 2.33, 3.06 A) &rst ixpk= 133, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 270, 278, igr2= 266, 267, &end # # 15 VAL QG- 17 PHE HB+ 3.50 (# 135:25 Unique 2.26, 5.50 A) &rst ixpk= 135, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 245, 246, 247, 249, 250, 251, igr2= 266, 267, &end # # 17 PHE QD 17 PHE HB- 5.50 (# 138:25 Unique 2.33, 3.06 A) &rst ixpk= 138, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 270, 278, igr2= 266, 267, &end # # 17 PHE HA 17 PHE HB- 4.50 (# 139:25 Unique 2.52, 2.78 A) &rst ixpk= 139, nxpk= 25, iat= 264, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 266, 267, &end # # 15 VAL QG- 17 PHE HB- 3.50 (# 141:25 Unique 2.26, 5.50 A) &rst ixpk= 141, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 245, 246, 247, 249, 250, 251, igr2= 266, 267, &end # # 17 PHE HN 17 PHE HB- 3.50 (# 142:25 Unique 2.15, 2.49 A) &rst ixpk= 142, nxpk= 25, iat= 262, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 266, 267, &end # # 53 LEU QD- 53 LEU HB2 3.50 (# 144:25 Unique 2.38, 3.51 A) &rst ixpk= 144, nxpk= 25, iat= -1, 851, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 856, 857, 858, 860, 861, 862, &end # # 53 LEU HN 53 LEU HB2 4.50 (# 146:25 Unique 2.29, 2.38 A) &rst ixpk= 146, nxpk= 25, iat= 847, 851, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 50 GLU HA 53 LEU HB2 4.50 (# 147:25 Unique 2.37, 2.59 A) &rst ixpk= 147, nxpk= 25, iat= 810, 851, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 53 LEU QD- 53 LEU HB3 4.50 (# 148:25 Unique 2.42, 3.13 A) &rst ixpk= 148, nxpk= 25, iat= -1, 852, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 856, 857, 858, 860, 861, 862, &end # # 4 TYR HA 4 TYR HB3 3.50 (# 151:25 Unique 2.40, 2.43 A) &rst ixpk= 151, nxpk= 25, iat= 59, 62, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 74 VAL QG+ 4 TYR HB3 4.50 (# 152:25 Unique 3.39, 5.58 A) &rst ixpk= 152, nxpk= 25, iat= -1, 62, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1170,1171,1172,1174,1175,1176, &end # # 53 LEU QD+ 4 TYR HB2 5.50 (# 156:25 Unique 2.88, 5.22 A) &rst ixpk= 156, nxpk= 25, iat= -1, 61, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 856, 857, 858, 860, 861, 862, &end # # 4 TYR HN 4 TYR HB2 4.50 (# 157:25 Unique 2.52, 3.74 A) &rst ixpk= 157, nxpk= 25, iat= 57, 61, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 6 ILE QD1 4 TYR HB2 3.50 (# 158:25 Unique 2.56, 3.62 A) &rst ixpk= 158, nxpk= 25, iat= -1, 61, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 115, 116, 117, &end # # 56 PHE HN 56 PHE HB3 3.50 (# 161:25 Unique 2.21, 2.48 A) &rst ixpk= 161, nxpk= 25, iat= 894, 899, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 57 VAL HN 56 PHE HB3 4.50 (# 163:25 Unique 2.58, 2.67 A) &rst ixpk= 163, nxpk= 25, iat= 914, 899, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 56 PHE QD 56 PHE HB3 4.50 (# 164:25 Unique 2.36, 3.09 A) &rst ixpk= 164, nxpk= 25, iat= -1, 899, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 902, 910, &end # # 53 LEU HA 56 PHE HB3 3.50 (# 165:25 Unique 2.13, 2.39 A) &rst ixpk= 165, nxpk= 25, iat= 849, 899, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 86 PHE HN 86 PHE HB3 4.50 (# 166:25 Unique 2.53, 2.66 A) &rst ixpk= 166, nxpk= 25, iat=1354,1359, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 56 PHE QD 56 PHE HB2 4.50 (# 167:25 Unique 2.46, 3.10 A) &rst ixpk= 167, nxpk= 25, iat= -1, 898, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 902, 910, &end # # 56 PHE HA 56 PHE HB2 3.50 (# 169:25 Unique 2.36, 2.47 A) &rst ixpk= 169, nxpk= 25, iat= 896, 898, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 38 ASP HA 38 ASP QB 2.80 (# 171:25 Unique 2.45, 2.75 A) &rst ixpk= 171, nxpk= 25, iat= 640, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2= 642, 643, &end # # 39 ASP HA 39 ASP HB2 2.80 (# 174:25 Unique 2.28, 2.44 A) &rst ixpk= 174, nxpk= 25, iat= 652, 654, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 26 ASP HA 26 ASP HB2 3.50 (# 175:25 Unique 2.53, 2.55 A) &rst ixpk= 175, nxpk= 25, iat= 424, 426, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 23 MET HA 26 ASP HB2 3.50 (# 177:25 Unique 2.83, 2.86 A) &rst ixpk= 177, nxpk= 25, iat= 382, 426, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 27 LYS HN 26 ASP HB2 5.50 (# 178:25 Unique 3.75, 3.82 A) &rst ixpk= 178, nxpk= 25, iat= 434, 426, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 27 LYS HN 26 ASP HB3 4.50 (# 180:25 Unique 2.48, 2.59 A) &rst ixpk= 180, nxpk= 25, iat= 434, 427, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 26 ASP HA 26 ASP HB3 4.50 (# 182:25 Unique 3.04, 3.04 A) &rst ixpk= 182, nxpk= 25, iat= 424, 427, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 90 TYR QD 90 TYR HB2 4.50 (# 184:25 Unique 2.53, 3.10 A) &rst ixpk= 184, nxpk= 25, iat= -1,1424, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1428,1437, &end # # 90 TYR HA 90 TYR HB2 4.50 (# 185:25 Unique 2.48, 2.50 A) &rst ixpk= 185, nxpk= 25, iat=1422,1424, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 90 TYR HN 90 TYR HB3 4.50 (# 186:25 Unique 2.51, 2.58 A) &rst ixpk= 186, nxpk= 25, iat=1420,1425, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 90 TYR QD 90 TYR HB3 3.50 (# 187:25 Unique 2.37, 3.07 A) &rst ixpk= 187, nxpk= 25, iat= -1,1425, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1428,1437, &end # # 90 TYR HN 90 TYR HB3 4.50 (# 189:25 Unique 2.51, 2.58 A) &rst ixpk= 189, nxpk= 25, iat=1420,1425, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 62 ASN HD2+ 62 ASN QB 2.80 (# 190:25 Unique 2.40, 3.45 A) &rst ixpk= 190, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1=1002,1003, igr2= 997, 998, &end # # 62 ASN HN 62 ASN QB 2.80 (# 191:25 Unique 2.48, 2.58 A) &rst ixpk= 191, nxpk= 25, iat= 993, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2= 997, 998, &end # # 62 ASN HD2- 62 ASN QB 3.50 (# 192:25 Unique 2.40, 3.45 A) &rst ixpk= 192, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1002,1003, igr2= 997, 998, &end # # 62 ASN HA 62 ASN QB 2.80 (# 193:25 Unique 2.46, 2.78 A) &rst ixpk= 193, nxpk= 25, iat= 995, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2= 997, 998, &end # # 59 ALA HA 62 ASN QB 3.50 (# 194:25 Unique 2.95, 3.22 A) &rst ixpk= 194, nxpk= 25, iat= 947, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 997, 998, &end # # 63 GLY HN 62 ASN QB 3.50 (# 195:25 Unique 2.85, 3.47 A) &rst ixpk= 195, nxpk= 25, iat=1007, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 997, 998, &end # # 7 ILE QG2 7 ILE HB 2.80 (# 197:25 Unique 2.41, 2.67 A) &rst ixpk= 197, nxpk= 25, iat= -1, 125, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 127, 128, 129, &end # # 7 ILE HA 7 ILE HB 4.50 (# 198:25 Unique 3.02, 3.03 A) &rst ixpk= 198, nxpk= 25, iat= 123, 125, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 7 ILE HG1- 7 ILE HB 3.50 (# 199:25 Unique 2.38, 2.44 A) &rst ixpk= 199, nxpk= 25, iat= -1, 125, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 131, 132, &end # # 88 ILE HG1- 88 ILE HB 4.50 (# 200:25 Unique 2.56, 2.83 A) &rst ixpk= 200, nxpk= 25, iat= -1,1389, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1395,1396, &end # # 66 PHE HA 66 PHE HB+ 2.80 (# 201:25 Unique 2.40, 2.72 A) &rst ixpk= 201, nxpk= 25, iat=1041, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2=1043,1044, &end # # 20 PHE HN 20 PHE HB+ 4.50 (# 203:25 Unique 2.23, 2.55 A) &rst ixpk= 203, nxpk= 25, iat= 327, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 331, 332, &end # # 20 PHE QD 20 PHE HB+ 4.50 (# 204:25 Unique 2.37, 3.08 A) &rst ixpk= 204, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 335, 343, igr2= 331, 332, &end # # 20 PHE HA 20 PHE HB+ 3.50 (# 206:25 Unique 2.29, 2.68 A) &rst ixpk= 206, nxpk= 25, iat= 329, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 331, 332, &end # # 20 PHE QD 20 PHE HB- 3.50 (# 208:25 Unique 2.37, 3.08 A) &rst ixpk= 208, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 335, 343, igr2= 331, 332, &end # # 20 PHE HN 20 PHE HB- 3.50 (# 209:25 Unique 2.23, 2.55 A) &rst ixpk= 209, nxpk= 25, iat= 327, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 331, 332, &end # # 17 PHE HA 20 PHE HB- 3.50 (# 210:25 Unique 2.24, 2.94 A) &rst ixpk= 210, nxpk= 25, iat= 264, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 331, 332, &end # # 20 PHE HA 20 PHE HB- 3.50 (# 212:25 Unique 2.29, 2.68 A) &rst ixpk= 212, nxpk= 25, iat= 329, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 331, 332, &end # # 88 ILE QG2 88 ILE HB 2.80 (# 214:25 Unique 2.41, 2.67 A) &rst ixpk= 214, nxpk= 25, iat= -1,1389, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1=1391,1392,1393, &end # # 88 ILE HN 88 ILE HB 3.50 (# 215:25 Unique 2.38, 2.47 A) &rst ixpk= 215, nxpk= 25, iat=1385,1389, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 88 ILE QD1 88 ILE HB 3.50 (# 216:25 Unique 2.33, 3.00 A) &rst ixpk= 216, nxpk= 25, iat= -1,1389, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1398,1399,1400, &end # # 19 TYR HA 19 TYR HB2 3.50 (# 217:25 Unique 2.48, 2.69 A) &rst ixpk= 217, nxpk= 25, iat= 308, 310, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 19 TYR QD 19 TYR HB2 3.50 (# 218:25 Unique 2.44, 3.09 A) &rst ixpk= 218, nxpk= 25, iat= -1, 310, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 314, 323, &end # # 19 TYR HN 19 TYR HB3 3.50 (# 219:25 Unique 2.53, 2.94 A) &rst ixpk= 219, nxpk= 25, iat= 306, 311, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 19 TYR QD 19 TYR HB3 3.50 (# 220:25 Unique 2.40, 3.08 A) &rst ixpk= 220, nxpk= 25, iat= -1, 311, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 314, 323, &end # # 19 TYR HA 19 TYR HB3 3.50 (# 221:25 Unique 2.47, 2.85 A) &rst ixpk= 221, nxpk= 25, iat= 308, 311, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 36 ASN HD2- 36 ASN HB2 4.50 (# 222:25 Unique 2.64, 3.50 A) &rst ixpk= 222, nxpk= 25, iat= -1, 604, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 609, 610, &end # # 36 ASN HN 36 ASN HB2 5.50 (# 223:25 Unique 2.93, 3.18 A) &rst ixpk= 223, nxpk= 25, iat= 600, 604, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 89 VAL QG- 35 LYS HB3 3.50 (# 224:25 Unique 2.27, 3.79 A) &rst ixpk= 224, nxpk= 25, iat= -1, 583, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1410,1411,1412,1414,1415,1416, &end # # 35 LYS HA 35 LYS HB3 3.50 (# 225:25 Unique 2.42, 2.51 A) &rst ixpk= 225, nxpk= 25, iat= 580, 583, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 35 LYS HG+ 35 LYS HB3 3.50 (# 226:25 Unique 2.37, 2.75 A) &rst ixpk= 226, nxpk= 25, iat= -1, 583, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 585, 586, &end # # 36 ASN HN 36 ASN HB3 3.50 (# 227:25 Unique 2.16, 2.27 A) &rst ixpk= 227, nxpk= 25, iat= 600, 605, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 81 GLU QB 81 GLU HG- 2.80 (# 229:25 Unique 2.28, 2.66 A) &rst ixpk= 229, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1=1278,1279, igr2=1281,1282, &end # # 81 GLU HA 81 GLU HG- 4.50 (# 230:25 Unique 2.35, 3.55 A) &rst ixpk= 230, nxpk= 25, iat=1276, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1281,1282, &end # # 81 GLU HA 81 GLU HG+ 3.50 (# 231:25 Unique 2.35, 3.55 A) &rst ixpk= 231, nxpk= 25, iat=1276, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1281,1282, &end # # 0 AMB 25-3:232 0 AMB 25-1:232 3.50 (# 232:25 Double Ambig) &rst ixpk= 232, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06, igr1= 776, 777,1278,1279, igr2=1281,1282,1281,1282, &end # # 51 ASN HN 51 ASN QB 3.50 (# 233:25 Unique 2.47, 2.55 A) &rst ixpk= 233, nxpk= 25, iat= 823, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 827, 828, &end # # 52 ALA HN 51 ASN QB 4.50 (# 234:25 Unique 2.84, 3.51 A) &rst ixpk= 234, nxpk= 25, iat= 837, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 827, 828, &end # # 51 ASN HA 51 ASN QB 2.80 (# 235:25 Unique 2.45, 2.75 A) &rst ixpk= 235, nxpk= 25, iat= 825, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2= 827, 828, &end # # 0 AMB 25-3:236 3 GLN HG- 2.80 (# 236:25 Single Ambig) &rst ixpk= 236, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 779, 780, 44, igr2= 47, 48, &end # # 3 GLN HB3 3 GLN HG- 3.50 (# 238:25 Unique 2.22, 2.74 A) &rst ixpk= 238, nxpk= 25, iat= 45, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 47, 48, &end # # 50 GLU HA 50 GLU HG+ 4.50 (# 239:25 Unique 2.53, 2.92 A) &rst ixpk= 239, nxpk= 25, iat= 810, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 815, 816, &end # # 50 GLU QB 50 GLU HG+ 2.80 (# 241:25 Unique 2.37, 2.77 A) &rst ixpk= 241, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 812, 813, igr2= 815, 816, &end # # 0 AMB 25-3:242 0 AMB 25-1:242 5.50 (# 242:25 Double Ambig) &rst ixpk= 242, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.49, r4=10.99, igr1= 30, 31, 32, 34, 35, 36, 30, 31, 32, 34, 35, 36, igr2= 815, 816, 815, 816, &end # # 50 GLU HA 50 GLU HG- 4.50 (# 243:25 Unique 2.53, 2.92 A) &rst ixpk= 243, nxpk= 25, iat= 810, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 815, 816, &end # # 0 AMB 25-3:244 50 GLU HG- 3.50 (# 244:25 Single Ambig) &rst ixpk= 244, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1= 30, 31, 32, 34, 35, 36, 30, 31, 32, 34, 35, 36, igr2= 815, 816, &end # # 0 AMB 25-3:246 0 AMB 25-1:246 2.80 (# 246:25 Double Ambig) &rst ixpk= 246, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 779, 780, 44, igr2= 47, 48, 47, 48, &end # # 3 GLN HB3 3 GLN HG+ 3.50 (# 247:25 Unique 2.22, 2.74 A) &rst ixpk= 247, nxpk= 25, iat= 45, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 47, 48, &end # # 58 GLU HN 58 GLU HG+ 3.50 (# 250:25 Unique 2.25, 2.88 A) &rst ixpk= 250, nxpk= 25, iat= 930, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 937, 938, &end # # 58 GLU HA 58 GLU HG+ 4.50 (# 251:25 Unique 2.46, 3.20 A) &rst ixpk= 251, nxpk= 25, iat= 932, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 937, 938, &end # # 58 GLU HN 58 GLU HG- 4.50 (# 252:25 Unique 2.25, 2.88 A) &rst ixpk= 252, nxpk= 25, iat= 930, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 937, 938, &end # # 58 GLU HA 58 GLU HG- 4.50 (# 254:25 Unique 2.46, 3.20 A) &rst ixpk= 254, nxpk= 25, iat= 932, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 937, 938, &end # # 42 VAL HN 42 VAL HB 3.50 (# 255:25 Unique 2.43, 2.57 A) &rst ixpk= 255, nxpk= 25, iat= 693, 697, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 8 VAL HB 42 VAL HB 2.80 (# 256:25 Unique 2.32, 2.51 A) &rst ixpk= 256, nxpk= 25, iat= 144, 697, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 25-3:257 42 VAL HB 2.80 (# 257:25 Single Ambig) &rst ixpk= 257, nxpk= 25, iat= -1, 697, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 699, 700, 701, 703, 704, 705, 699, 700, 701, 703, 704, 705, &end # # 34 VAL HA 34 VAL HB 3.50 (# 262:25 Unique 2.44, 2.45 A) &rst ixpk= 262, nxpk= 25, iat= 564, 566, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 34 VAL QG+ 34 VAL HB 2.80 (# 263:25 Unique 2.41, 2.65 A) &rst ixpk= 263, nxpk= 25, iat= -1, 566, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 568, 569, 570, 572, 573, 574, &end # # 0 AMB 25-3:264 34 VAL HB 2.80 (# 264:25 Single Ambig) &rst ixpk= 264, nxpk= 25, iat= -1, 566, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 568, 569, 570, 572, 573, 574, 730, 731, 732, &end # # 21 VAL QG+ 34 VAL HB 3.50 (# 265:25 Unique 2.34, 4.14 A) &rst ixpk= 265, nxpk= 25, iat= -1, 566, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 353, 354, 355, 357, 358, 359, &end # # 74 VAL HN 74 VAL HB 3.50 (# 267:25 Unique 2.70, 2.73 A) &rst ixpk= 267, nxpk= 25, iat=1164,1168, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 74 VAL QG+ 74 VAL HB 2.80 (# 268:25 Unique 2.35, 2.65 A) &rst ixpk= 268, nxpk= 25, iat= -1,1168, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1=1170,1171,1172,1174,1175,1176, &end # # 74 VAL QG- 74 VAL HB 2.80 (# 269:25 Unique 2.35, 2.65 A) &rst ixpk= 269, nxpk= 25, iat= -1,1168, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1=1170,1171,1172,1174,1175,1176, &end # # 0 AMB 25-3:271 0 AMB 25-1:271 3.50 (# 271:25 Double Ambig) &rst ixpk= 271, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 871, 815, 816, igr2= 873, 874, 873, 874, &end # # 50 GLU HG- 54 GLN HG+ 3.50 (# 272:25 Unique 2.93, 3.57 A) &rst ixpk= 272, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 815, 816, igr2= 873, 874, &end # # 54 GLN HE2+ 54 GLN HG- 4.50 (# 273:25 Unique 2.23, 3.34 A) &rst ixpk= 273, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 878, 879, igr2= 873, 874, &end # # 0 AMB 25-3:274 54 GLN HG- 3.50 (# 274:25 Single Ambig) &rst ixpk= 274, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 871, 815, 816, igr2= 873, 874, &end # # 54 GLN HB2 54 GLN HG- 2.80 (# 275:25 Unique 2.35, 2.45 A) &rst ixpk= 275, nxpk= 25, iat= 870, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2= 873, 874, &end # # 54 GLN HA 54 GLN HG- 3.50 (# 276:25 Unique 2.65, 3.27 A) &rst ixpk= 276, nxpk= 25, iat= 868, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 873, 874, &end # # 3 GLN HA 3 GLN HB2 3.50 (# 278:25 Unique 2.39, 2.48 A) &rst ixpk= 278, nxpk= 25, iat= 42, 44, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 3 GLN HG+ 3 GLN HB2 3.50 (# 280:25 Unique 2.44, 2.78 A) &rst ixpk= 280, nxpk= 25, iat= -1, 44, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 47, 48, &end # # 3 GLN HA 3 GLN HB3 4.50 (# 281:25 Unique 3.03, 3.05 A) &rst ixpk= 281, nxpk= 25, iat= 42, 45, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 25-3:282 0 AMB 25-1:282 3.50 (# 282:25 Double Ambig) &rst ixpk= 282, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 47, 48, 591, 592, igr2= 45, 713, 714, &end # # 0 AMB 25-3:284 0 AMB 25-1:284 2.80 (# 284:25 Double Ambig) &rst ixpk= 284, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 47, 48, 697, igr2= 45, 144, &end # # 0 AMB 25-3:285 8 VAL HB 3.50 (# 285:25 Single Ambig) &rst ixpk= 285, nxpk= 25, iat= -1, 144, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 699, 700, 701, 703, 704, 705, 699, 700, 701, 703, 704, 705, &end # # 8 VAL QG+ 8 VAL HB 3.50 (# 286:25 Unique 2.44, 2.66 A) &rst ixpk= 286, nxpk= 25, iat= -1, 144, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 146, 147, 148, 150, 151, 152, &end # # 8 VAL QG- 8 VAL HB 2.80 (# 287:25 Unique 2.44, 2.66 A) &rst ixpk= 287, nxpk= 25, iat= -1, 144, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 146, 147, 148, 150, 151, 152, &end # # 0 AMB 25-3:288 0 AMB 25-1:288 4.50 (# 288:25 Double Ambig) &rst ixpk= 288, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 205, 206, 207, 209, 210, 211,1264,1265,1266,1268, 1269,1270, igr2= 144, 45, &end # # 68 LYS HA 68 LYS HB- 3.50 (# 289:25 Unique 2.41, 2.77 A) &rst ixpk= 289, nxpk= 25, iat=1072, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1074,1075, &end # # 68 LYS HA 68 LYS HB+ 3.50 (# 290:25 Unique 2.41, 2.77 A) &rst ixpk= 290, nxpk= 25, iat=1072, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1074,1075, &end # # 68 LYS HG- 68 LYS HB- 4.50 (# 291:25 Unique 2.26, 2.69 A) &rst ixpk= 291, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1077,1078, igr2=1074,1075, &end # # 68 LYS HG+ 68 LYS HB- 4.50 (# 292:25 Unique 2.26, 2.69 A) &rst ixpk= 292, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1077,1078, igr2=1074,1075, &end # # 22 GLN HE2+ 22 GLN QG 5.50 (# 293:25 Unique 3.19, 3.71 A) &rst ixpk= 293, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 375, 376, igr2= 370, 371, &end # # 22 GLN HE2- 22 GLN QG 3.50 (# 294:25 Unique 3.19, 3.71 A) &rst ixpk= 294, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 375, 376, igr2= 370, 371, &end # # 22 GLN HA 22 GLN QG 2.80 (# 295:25 Unique 2.63, 3.18 A) &rst ixpk= 295, nxpk= 25, iat= 365, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2= 370, 371, &end # # 22 GLN HB3 22 GLN QG 2.80 (# 296:25 Unique 2.57, 2.81 A) &rst ixpk= 296, nxpk= 25, iat= 368, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2= 370, 371, &end # # 15 VAL HA 15 VAL HB 2.80 (# 297:25 Unique 2.52, 2.55 A) &rst ixpk= 297, nxpk= 25, iat= 241, 243, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 66 PHE HB- 15 VAL HB 4.50 (# 298:25 Unique 2.33, 3.17 A) &rst ixpk= 298, nxpk= 25, iat= -1, 243, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1043,1044, &end # # 37 ARG HG+ 37 ARG HB3 3.50 (# 299:25 Unique 2.33, 2.74 A) &rst ixpk= 299, nxpk= 25, iat= -1, 619, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 621, 622, &end # # 37 ARG HA 37 ARG HB3 4.50 (# 301:25 Unique 2.52, 2.57 A) &rst ixpk= 301, nxpk= 25, iat= 616, 619, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 25-3:304 0 AMB 25-1:304 4.50 (# 304:25 Double Ambig) &rst ixpk= 304, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 401, 621, 622, igr2= 404, 405, 618, &end # # 0 AMB 25-3:308 76 GLU QB 4.50 (# 308:25 Single Ambig) &rst ixpk= 308, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 30, 31, 32, 34, 35, 36, 30, 31, 32, 34, 35, 36, igr2=1198,1199, &end # # 76 GLU HA 76 GLU QB 3.50 (# 309:25 Unique 2.39, 2.57 A) &rst ixpk= 309, nxpk= 25, iat=1196, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1198,1199, &end # # 0 AMB 25-3:310 75 THR HB 4.50 (# 310:25 Single Ambig) &rst ixpk= 310, nxpk= 25, iat= -1,1184, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1180, 78, &end # # 75 THR HA 75 THR HB 4.50 (# 312:25 Unique 2.97, 3.03 A) &rst ixpk= 312, nxpk= 25, iat=1182,1184, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 75 THR QG2 75 THR HB 2.80 (# 313:25 Unique 2.44, 2.66 A) &rst ixpk= 313, nxpk= 25, iat= -1,1184, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1=1186,1187,1188, &end # # 47 GLU HN 47 GLU QB 3.50 (# 314:25 Unique 2.42, 3.22 A) &rst ixpk= 314, nxpk= 25, iat= 772, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 776, 777, &end # # 31 ALA QB 47 GLU QB 4.50 (# 316:25 Unique 2.16, 4.21 A) &rst ixpk= 316, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 525, 526, 527, igr2= 776, 777, &end # # 47 GLU HA 47 GLU QB 3.50 (# 317:25 Unique 2.33, 2.74 A) &rst ixpk= 317, nxpk= 25, iat= 774, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 776, 777, &end # # 12 VAL HA 12 VAL HB 3.50 (# 319:25 Unique 2.45, 2.46 A) &rst ixpk= 319, nxpk= 25, iat= 201, 203, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 25-3:320 12 VAL HB 3.50 (# 320:25 Single Ambig) &rst ixpk= 320, nxpk= 25, iat= -1, 203, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 699, 700, 701, 703, 704, 705, 699, 700, 701, 703, 704, 705, &end # # 12 VAL QG- 12 VAL HB 2.80 (# 321:25 Unique 2.38, 2.65 A) &rst ixpk= 321, nxpk= 25, iat= -1, 203, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 205, 206, 207, 209, 210, 211, &end # # 12 VAL QG+ 12 VAL HB 2.80 (# 322:25 Unique 2.38, 2.65 A) &rst ixpk= 322, nxpk= 25, iat= -1, 203, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 205, 206, 207, 209, 210, 211, &end # # 49 PRO HA 49 PRO HB+ 3.50 (# 323:25 Unique 2.29, 2.55 A) &rst ixpk= 323, nxpk= 25, iat= 804, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 801, 802, &end # # 49 PRO HG- 49 PRO HB+ 2.80 (# 324:25 Unique 2.28, 2.60 A) &rst ixpk= 324, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 798, 799, igr2= 801, 802, &end # # 52 ALA QB 49 PRO HB- 4.50 (# 325:25 Unique 2.84, 4.92 A) &rst ixpk= 325, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 841, 842, 843, igr2= 801, 802, &end # # 89 VAL HN 89 VAL HB 4.50 (# 326:25 Unique 2.22, 2.90 A) &rst ixpk= 326, nxpk= 25, iat=1404,1408, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 25-3:327 0 AMB 25-1:327 2.80 (# 327:25 Double Ambig) &rst ixpk= 327, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59, igr1=1410,1411,1412,1414,1415,1416,1264,1265,1266,1268, 1269,1270, igr2=1408, 776, 777, &end # # 89 VAL QG- 89 VAL HB 2.80 (# 328:25 Unique 2.41, 2.66 A) &rst ixpk= 328, nxpk= 25, iat= -1,1408, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1=1410,1411,1412,1414,1415,1416, &end # # 27 LYS HN 27 LYS QB 3.50 (# 329:25 Unique 2.24, 2.56 A) &rst ixpk= 329, nxpk= 25, iat= 434, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 438, 439, &end # # 27 LYS HA 27 LYS QB 3.50 (# 330:25 Unique 2.32, 2.61 A) &rst ixpk= 330, nxpk= 25, iat= 436, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 438, 439, &end # # 61 LYS HA 61 LYS HB+ 3.50 (# 331:25 Unique 2.19, 2.53 A) &rst ixpk= 331, nxpk= 25, iat= 973, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 975, 976, &end # # 31 ALA QB 83 HIS HB2 3.50 (# 336:25 Unique 2.18, 3.47 A) &rst ixpk= 336, nxpk= 25, iat= -1,1300, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 525, 526, 527, &end # # 83 HIS HA 83 HIS HB2 4.50 (# 337:25 Unique 2.33, 2.54 A) &rst ixpk= 337, nxpk= 25, iat=1298,1300, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 34 VAL HN 33 TRP HB+ 4.50 (# 338:25 Unique 2.36, 3.06 A) &rst ixpk= 338, nxpk= 25, iat= 562, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 542, 543, &end # # 33 TRP HA 33 TRP HB+ 3.50 (# 339:25 Unique 2.39, 2.45 A) &rst ixpk= 339, nxpk= 25, iat= 540, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 542, 543, &end # # 89 VAL QG- 33 TRP HB- 3.50 (# 341:25 Unique 2.23, 4.92 A) &rst ixpk= 341, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1=1410,1411,1412,1414,1415,1416, igr2= 542, 543, &end # # 34 VAL HN 33 TRP HB- 3.50 (# 342:25 Unique 2.36, 3.06 A) &rst ixpk= 342, nxpk= 25, iat= 562, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 542, 543, &end # # 33 TRP HA 33 TRP HB- 4.50 (# 343:25 Unique 2.39, 2.45 A) &rst ixpk= 343, nxpk= 25, iat= 540, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 542, 543, &end # # 83 HIS HN 83 HIS HB3 4.50 (# 345:25 Unique 2.33, 2.64 A) &rst ixpk= 345, nxpk= 25, iat=1296,1301, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 31 ALA QB 83 HIS HB3 4.50 (# 347:25 Unique 2.08, 3.30 A) &rst ixpk= 347, nxpk= 25, iat= -1,1301, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 525, 526, 527, &end # # 49 PRO HG+ 49 PRO HB+ 3.50 (# 348:25 Unique 2.28, 2.60 A) &rst ixpk= 348, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 798, 799, igr2= 801, 802, &end # # 23 MET HG- 23 MET HB3 4.50 (# 349:25 Unique 2.50, 2.77 A) &rst ixpk= 349, nxpk= 25, iat= -1, 385, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 387, 388, &end # # 69 VAL HN 69 VAL HB 2.80 (# 351:25 Unique 2.34, 2.49 A) &rst ixpk= 351, nxpk= 25, iat=1092,1096, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 25-3:352 69 VAL HB 2.80 (# 352:25 Single Ambig) &rst ixpk= 352, nxpk= 25, iat= -1,1096, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr1=1098,1099,1100,1102,1103,1104,1098,1099,1100,1102, 1103,1104, 146, 147, 148, 150, 151, 152, &end # # 49 PRO HA 49 PRO HB- 3.50 (# 353:25 Unique 2.29, 2.55 A) &rst ixpk= 353, nxpk= 25, iat= 804, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 801, 802, &end # # 85 ARG HA 85 ARG HB+ 2.80 (# 355:25 Unique 2.30, 2.67 A) &rst ixpk= 355, nxpk= 25, iat=1332, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2=1334,1335, &end # # 85 ARG QD 85 ARG HB+ 3.50 (# 356:25 Unique 2.36, 3.21 A) &rst ixpk= 356, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1340,1341, igr2=1334,1335, &end # # 87 SER HB2 89 VAL HB 5.50 (# 360:25 Unique 5.52, 5.55 A) &rst ixpk= 360, nxpk= 25, iat=1378,1408, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 61 LYS HN 61 LYS HB+ 3.50 (# 361:25 Unique 2.87, 3.43 A) &rst ixpk= 361, nxpk= 25, iat= 971, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 975, 976, &end # # 23 MET HG+ 23 MET HB3 3.50 (# 363:25 Unique 2.50, 2.77 A) &rst ixpk= 363, nxpk= 25, iat= -1, 385, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 387, 388, &end # # 23 MET HG- 23 MET HB3 4.50 (# 364:25 Unique 2.50, 2.77 A) &rst ixpk= 364, nxpk= 25, iat= -1, 385, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 387, 388, &end # # 23 MET HG- 23 MET HB2 3.50 (# 365:25 Unique 2.43, 2.74 A) &rst ixpk= 365, nxpk= 25, iat= -1, 384, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 387, 388, &end # # 23 MET HB3 23 MET HG+ 3.50 (# 367:25 Unique 2.50, 2.77 A) &rst ixpk= 367, nxpk= 25, iat= 385, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 387, 388, &end # # 85 ARG HG- 85 ARG HB+ 3.50 (# 368:25 Unique 2.34, 2.75 A) &rst ixpk= 368, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1337,1338, igr2=1334,1335, &end # # 85 ARG HG+ 85 ARG HB+ 2.80 (# 369:25 Unique 2.34, 2.75 A) &rst ixpk= 369, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1=1337,1338, igr2=1334,1335, &end # # 86 PHE HN 85 ARG HB+ 2.80 (# 370:25 Unique 2.06, 3.02 A) &rst ixpk= 370, nxpk= 25, iat=1354, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2=1334,1335, &end # # 23 MET HB3 23 MET HG- 4.50 (# 371:25 Unique 2.50, 2.77 A) &rst ixpk= 371, nxpk= 25, iat= 385, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 387, 388, &end # # 23 MET HB2 23 MET HG- 4.50 (# 372:25 Unique 2.43, 2.74 A) &rst ixpk= 372, nxpk= 25, iat= 384, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 387, 388, &end # # 7 ILE QG2 41 ARG QB 2.80 (# 373:25 Unique 2.33, 3.47 A) &rst ixpk= 373, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 127, 128, 129, igr2= 673, 674, &end # # 41 ARG HN 41 ARG QB 4.50 (# 374:25 Unique 2.15, 2.87 A) &rst ixpk= 374, nxpk= 25, iat= 669, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 673, 674, &end # # 41 ARG HA 41 ARG QB 2.80 (# 375:25 Unique 2.61, 2.84 A) &rst ixpk= 375, nxpk= 25, iat= 671, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2= 673, 674, &end # # 0 AMB 25-3:376 41 ARG QB 2.80 (# 376:25 Single Ambig) &rst ixpk= 376, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 679, 680, 624, 625, igr2= 673, 674, &end # # 42 VAL HN 41 ARG QB 3.50 (# 377:25 Unique 2.25, 3.05 A) &rst ixpk= 377, nxpk= 25, iat= 693, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 673, 674, &end # # 0 AMB 25-3:379 0 AMB 25-1:379 5.50 (# 379:25 Double Ambig) &rst ixpk= 379, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.06, r4= 9.56, igr1= 8, 9, 15, 16, 17, igr2= 11, 12, 11, 12, &end # # 1 MET HB- 1 MET HG+ 5.50 (# 380:25 Unique 2.34, 2.68 A) &rst ixpk= 380, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 8, 9, igr2= 11, 12, &end # # 1 MET HB+ 1 MET HG- 5.50 (# 381:25 Unique 2.34, 2.68 A) &rst ixpk= 381, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 8, 9, igr2= 11, 12, &end # # 1 MET HB- 1 MET HG- 5.50 (# 382:25 Unique 2.34, 2.68 A) &rst ixpk= 382, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 8, 9, igr2= 11, 12, &end # # 0 AMB 25-3:383 5 ARG HB3 4.50 (# 383:25 Single Ambig) &rst ixpk= 383, nxpk= 25, iat= -1, 83, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 78,1180, &end # # 75 THR HB 5 ARG HB3 4.50 (# 385:25 Unique 2.15, 2.29 A) &rst ixpk= 385, nxpk= 25, iat=1184, 83, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 5 ARG HG+ 5 ARG HB2 4.50 (# 386:25 Unique 2.35, 2.72 A) &rst ixpk= 386, nxpk= 25, iat= -1, 82, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 85, 86, &end # # 5 ARG HA 5 ARG HB2 4.50 (# 387:25 Unique 2.54, 2.57 A) &rst ixpk= 387, nxpk= 25, iat= 80, 82, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 58 GLU HN 57 VAL HB 4.50 (# 389:25 Unique 2.56, 3.79 A) &rst ixpk= 389, nxpk= 25, iat= 930, 918, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 57 VAL HN 57 VAL HB 2.80 (# 390:25 Unique 2.59, 2.70 A) &rst ixpk= 390, nxpk= 25, iat= 914, 918, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 57 VAL HA 57 VAL HB 4.50 (# 391:25 Unique 2.36, 2.55 A) &rst ixpk= 391, nxpk= 25, iat= 916, 918, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 57 VAL QG+ 57 VAL HB 2.80 (# 392:25 Unique 2.38, 2.65 A) &rst ixpk= 392, nxpk= 25, iat= -1, 918, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 920, 921, 922, 924, 925, 926, &end # # 57 VAL QG- 57 VAL HB 2.80 (# 393:25 Unique 2.38, 2.65 A) &rst ixpk= 393, nxpk= 25, iat= -1, 918, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 920, 921, 922, 924, 925, 926, &end # # 65 PRO HA 65 PRO HB+ 3.50 (# 394:25 Unique 2.26, 2.68 A) &rst ixpk= 394, nxpk= 25, iat=1035, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1032,1033, &end # # 65 PRO HG+ 65 PRO HB+ 2.80 (# 395:25 Unique 2.39, 2.64 A) &rst ixpk= 395, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1=1029,1030, igr2=1032,1033, &end # # 52 ALA QB 28 ARG HB3 3.50 (# 398:25 Unique 2.36, 3.57 A) &rst ixpk= 398, nxpk= 25, iat= -1, 461, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 841, 842, 843, &end # # 60 VAL QG2 60 VAL HB 2.80 (# 399:25 Unique 2.38, 2.67 A) &rst ixpk= 399, nxpk= 25, iat= -1, 959, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 965, 966, 967, &end # # 60 VAL QG1 60 VAL HB 2.80 (# 400:25 Unique 2.41, 2.65 A) &rst ixpk= 400, nxpk= 25, iat= -1, 959, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 961, 962, 963, &end # # 28 ARG HN 28 ARG HB2 3.50 (# 401:25 Unique 3.00, 3.16 A) &rst ixpk= 401, nxpk= 25, iat= 456, 460, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 21 VAL QG- 21 VAL HB 3.50 (# 405:25 Unique 2.42, 2.67 A) &rst ixpk= 405, nxpk= 25, iat= -1, 351, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 353, 354, 355, 357, 358, 359, &end # # 21 VAL HN 21 VAL HB 3.50 (# 406:25 Unique 2.32, 2.38 A) &rst ixpk= 406, nxpk= 25, iat= 347, 351, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 22 GLN HN 21 VAL HB 4.50 (# 407:25 Unique 2.68, 2.75 A) &rst ixpk= 407, nxpk= 25, iat= 363, 351, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 21 VAL QG+ 21 VAL HB 2.80 (# 408:25 Unique 2.42, 2.67 A) &rst ixpk= 408, nxpk= 25, iat= -1, 351, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 353, 354, 355, 357, 358, 359, &end # # 18 ARG HA 21 VAL HB 5.50 (# 409:25 Unique 2.56, 2.69 A) &rst ixpk= 409, nxpk= 25, iat= 284, 351, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 34 VAL QG+ 21 VAL HB 3.50 (# 410:25 Unique 2.40, 3.78 A) &rst ixpk= 410, nxpk= 25, iat= -1, 351, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 568, 569, 570, 572, 573, 574, &end # # 34 VAL QG- 21 VAL HB 4.50 (# 411:25 Unique 2.40, 3.78 A) &rst ixpk= 411, nxpk= 25, iat= -1, 351, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 568, 569, 570, 572, 573, 574, &end # # 61 LYS HN 60 VAL HB 4.50 (# 412:25 Unique 2.65, 2.74 A) &rst ixpk= 412, nxpk= 25, iat= 971, 959, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 57 VAL HA 60 VAL HB 3.50 (# 413:25 Unique 2.10, 2.20 A) &rst ixpk= 413, nxpk= 25, iat= 916, 959, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 60 VAL HA 60 VAL HB 3.50 (# 414:25 Unique 3.03, 3.03 A) &rst ixpk= 414, nxpk= 25, iat= 957, 959, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 70 THR HA 70 THR HB 3.50 (# 416:25 Unique 2.46, 2.48 A) &rst ixpk= 416, nxpk= 25, iat=1110,1112, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 70 THR QG2 70 THR HB 2.80 (# 417:25 Unique 2.43, 2.67 A) &rst ixpk= 417, nxpk= 25, iat= -1,1112, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1=1114,1115,1116, &end # # 84 HIS HA 84 HIS HB+ 3.50 (# 419:25 Unique 2.40, 2.77 A) &rst ixpk= 419, nxpk= 25, iat=1315, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1317,1318, &end # # 84 HIS HA 84 HIS HB- 3.50 (# 420:25 Unique 2.40, 2.77 A) &rst ixpk= 420, nxpk= 25, iat=1315, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1317,1318, &end # # 0 AMB 25-3:424 81 GLU QB 2.80 (# 424:25 Single Ambig) &rst ixpk= 424, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 779, 780,1281,1282, igr2=1278,1279, &end # # 81 GLU HA 81 GLU QB 3.50 (# 425:25 Unique 2.21, 2.58 A) &rst ixpk= 425, nxpk= 25, iat=1276, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1278,1279, &end # # 78 ARG QD 78 ARG HB+ 4.50 (# 426:25 Unique 2.36, 3.46 A) &rst ixpk= 426, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1230,1231, igr2=1224,1225, &end # # 78 ARG HA 78 ARG HB+ 3.50 (# 428:25 Unique 2.40, 2.78 A) &rst ixpk= 428, nxpk= 25, iat=1222, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1224,1225, &end # # 67 SER HA 67 SER QB 2.80 (# 430:25 Unique 2.36, 2.77 A) &rst ixpk= 430, nxpk= 25, iat=1061, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2=1063,1064, &end # # 63 GLY HA+ 67 SER QB 3.50 (# 431:25 Unique 2.27, 3.53 A) &rst ixpk= 431, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1009,1010, igr2=1063,1064, &end # # 15 VAL QG- 67 SER QB 4.50 (# 432:25 Unique 2.97, 5.32 A) &rst ixpk= 432, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 245, 246, 247, 249, 250, 251, igr2=1063,1064, &end # # 68 LYS HN 67 SER QB 3.50 (# 433:25 Unique 2.34, 3.03 A) &rst ixpk= 433, nxpk= 25, iat=1070, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1063,1064, &end # # 17 PHE QD 67 SER QB 5.50 (# 434:25 Unique 2.29, 4.72 A) &rst ixpk= 434, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 270, 278, igr2=1063,1064, &end # # 12 VAL QG+ 67 SER QB 4.50 (# 435:25 Unique 2.76, 6.01 A) &rst ixpk= 435, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 205, 206, 207, 209, 210, 211, igr2=1063,1064, &end # # 50 GLU HN 50 GLU QB 3.50 (# 436:25 Unique 2.39, 2.46 A) &rst ixpk= 436, nxpk= 25, iat= 808, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 812, 813, &end # # 50 GLU HA 50 GLU QB 2.80 (# 437:25 Unique 2.39, 2.74 A) &rst ixpk= 437, nxpk= 25, iat= 810, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2= 812, 813, &end # # 50 GLU HG+ 50 GLU QB 2.80 (# 438:25 Unique 2.37, 2.77 A) &rst ixpk= 438, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 815, 816, igr2= 812, 813, &end # # 50 GLU HG- 50 GLU QB 2.80 (# 439:25 Unique 2.37, 2.77 A) &rst ixpk= 439, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 815, 816, igr2= 812, 813, &end # # 0 AMB 25-3:440 50 GLU QB 3.50 (# 440:25 Single Ambig) &rst ixpk= 440, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1= 30, 31, 32, 34, 35, 36, 30, 31, 32, 34, 35, 36, igr2= 812, 813, &end # # 0 AMB 25-3:441 0 AMB 25-1:441 2.80 (# 441:25 Double Ambig) &rst ixpk= 441, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94, igr1= 978, 979, 441, 442, igr2= 981, 982, 444, 445, &end # # 57 VAL QG- 61 LYS QD 4.50 (# 442:25 Unique 2.83, 5.89 A) &rst ixpk= 442, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 920, 921, 922, 924, 925, 926, igr2= 981, 982, &end # # 27 LYS HE- 27 LYS QD 2.80 (# 443:25 Unique 2.32, 2.63 A) &rst ixpk= 443, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 447, 448, igr2= 444, 445, &end # # 0 AMB 25-3:444 0 AMB 25-1:444 2.80 (# 444:25 Double Ambig) &rst ixpk= 444, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94, igr1= 438, 439, 975, 976, igr2= 444, 445, 981, 982, &end # # 57 VAL HB 57 VAL HA 4.50 (# 445:25 Unique 2.36, 2.55 A) &rst ixpk= 445, nxpk= 25, iat= 918, 916, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 60 VAL HB 57 VAL HA 3.50 (# 446:25 Unique 2.10, 2.20 A) &rst ixpk= 446, nxpk= 25, iat= 959, 916, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 57 VAL QG- 57 VAL HA 2.80 (# 447:25 Unique 2.42, 3.43 A) &rst ixpk= 447, nxpk= 25, iat= -1, 916, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 920, 921, 922, 924, 925, 926, &end # # 0 AMB 25-3:448 57 VAL HA 4.50 (# 448:25 Single Ambig) &rst ixpk= 448, nxpk= 25, iat= -1, 916, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1147,1148,1149, 961, 962, 963, &end # # 60 VAL QG2 57 VAL HA 4.50 (# 449:25 Unique 2.76, 3.52 A) &rst ixpk= 449, nxpk= 25, iat= -1, 916, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 965, 966, 967, &end # # 35 LYS HB3 35 LYS HD+ 4.50 (# 450:25 Unique 2.33, 2.94 A) &rst ixpk= 450, nxpk= 25, iat= 583, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 588, 589, &end # # 35 LYS HG+ 35 LYS HD- 3.50 (# 451:25 Unique 2.32, 2.72 A) &rst ixpk= 451, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 585, 586, igr2= 588, 589, &end # # 21 VAL QG+ 21 VAL HA 3.50 (# 452:25 Unique 2.41, 3.16 A) &rst ixpk= 452, nxpk= 25, iat= -1, 349, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 353, 354, 355, 357, 358, 359, &end # # 21 VAL QG- 21 VAL HA 3.50 (# 453:25 Unique 2.41, 3.16 A) &rst ixpk= 453, nxpk= 25, iat= -1, 349, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 353, 354, 355, 357, 358, 359, &end # # 59 ALA HN 58 GLU QB 3.50 (# 455:25 Unique 2.62, 3.14 A) &rst ixpk= 455, nxpk= 25, iat= 945, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 934, 935, &end # # 58 GLU HN 58 GLU QB 2.80 (# 456:25 Unique 2.39, 3.05 A) &rst ixpk= 456, nxpk= 25, iat= 930, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2= 934, 935, &end # # 55 SER HA 58 GLU QB 3.50 (# 457:25 Unique 2.34, 3.31 A) &rst ixpk= 457, nxpk= 25, iat= 885, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 934, 935, &end # # 58 GLU HA 58 GLU QB 2.80 (# 458:25 Unique 2.45, 2.78 A) &rst ixpk= 458, nxpk= 25, iat= 932, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2= 934, 935, &end # # 58 GLU HG- 58 GLU QB 2.80 (# 459:25 Unique 2.29, 2.67 A) &rst ixpk= 459, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 937, 938, igr2= 934, 935, &end # # 60 VAL HN 60 VAL HA 3.50 (# 460:25 Unique 2.82, 2.82 A) &rst ixpk= 460, nxpk= 25, iat= 955, 957, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 60 VAL HB 60 VAL HA 4.50 (# 462:25 Unique 3.03, 3.03 A) &rst ixpk= 462, nxpk= 25, iat= 959, 957, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 25-3:463 60 VAL HA 3.50 (# 463:25 Single Ambig) &rst ixpk= 463, nxpk= 25, iat= -1, 957, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 961, 962, 963, 353, 354, 355, 357, 358, 359, &end # # 60 VAL QG2 60 VAL HA 3.50 (# 464:25 Unique 2.50, 3.03 A) &rst ixpk= 464, nxpk= 25, iat= -1, 957, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 965, 966, 967, &end # # 29 LYS HA 29 LYS QB 2.80 (# 466:25 Unique 2.46, 2.76 A) &rst ixpk= 466, nxpk= 25, iat= 482, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2= 484, 485, &end # # 29 LYS QG 29 LYS QB 2.80 (# 467:25 Unique 2.26, 2.70 A) &rst ixpk= 467, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 487, 488, igr2= 484, 485, &end # # 68 LYS HN 11 ARG HB+ 4.50 (# 468:25 Unique 2.26, 3.27 A) &rst ixpk= 468, nxpk= 25, iat=1070, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 179, 180, &end # # 11 ARG HN 11 ARG HB+ 4.50 (# 469:25 Unique 2.32, 2.60 A) &rst ixpk= 469, nxpk= 25, iat= 175, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 179, 180, &end # # 11 ARG HA 11 ARG HB+ 3.50 (# 470:25 Unique 2.43, 2.78 A) &rst ixpk= 470, nxpk= 25, iat= 177, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 179, 180, &end # # 11 ARG HG+ 11 ARG HB+ 3.50 (# 472:25 Unique 2.28, 2.73 A) &rst ixpk= 472, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 182, 183, igr2= 179, 180, &end # # 11 ARG HN 11 ARG HB- 4.50 (# 473:25 Unique 2.32, 2.60 A) &rst ixpk= 473, nxpk= 25, iat= 175, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 179, 180, &end # # 11 ARG HA 11 ARG HB- 3.50 (# 474:25 Unique 2.43, 2.78 A) &rst ixpk= 474, nxpk= 25, iat= 177, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 179, 180, &end # # 11 ARG HG+ 11 ARG HB- 3.50 (# 475:25 Unique 2.28, 2.73 A) &rst ixpk= 475, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 182, 183, igr2= 179, 180, &end # # 29 LYS QG 29 LYS HD- 3.50 (# 476:25 Unique 2.36, 2.74 A) &rst ixpk= 476, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 487, 488, igr2= 490, 491, &end # # 68 LYS HG- 68 LYS QD 2.80 (# 479:25 Unique 2.39, 2.73 A) &rst ixpk= 479, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1=1077,1078, igr2=1080,1081, &end # # 0 AMB 25-3:480 0 AMB 25-1:480 2.80 (# 480:25 Double Ambig) &rst ixpk= 480, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94, igr1= 487, 488,1077,1078, igr2= 490, 491,1080,1081, &end # # 41 ARG QD 41 ARG HG+ 2.80 (# 482:25 Unique 2.19, 2.71 A) &rst ixpk= 482, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 679, 680, igr2= 676, 677, &end # # 19 TYR HA 22 GLN HB2 4.50 (# 484:25 Unique 3.59, 3.64 A) &rst ixpk= 484, nxpk= 25, iat= 308, 367, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 22 GLN HN 22 GLN HB2 3.50 (# 486:25 Unique 2.67, 2.70 A) &rst ixpk= 486, nxpk= 25, iat= 363, 367, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 22 GLN HN 22 GLN HB3 3.50 (# 487:25 Unique 2.24, 2.26 A) &rst ixpk= 487, nxpk= 25, iat= 363, 368, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 41 ARG HA 41 ARG HG+ 3.50 (# 488:25 Unique 2.24, 2.59 A) &rst ixpk= 488, nxpk= 25, iat= 671, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 676, 677, &end # # 41 ARG QB 41 ARG HG+ 2.80 (# 489:25 Unique 2.21, 2.75 A) &rst ixpk= 489, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 673, 674, igr2= 676, 677, &end # # 41 ARG QB 41 ARG HG- 3.50 (# 490:25 Unique 2.21, 2.75 A) &rst ixpk= 490, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 673, 674, igr2= 676, 677, &end # # 41 ARG HA 41 ARG HG- 4.50 (# 491:25 Unique 2.24, 2.59 A) &rst ixpk= 491, nxpk= 25, iat= 671, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 676, 677, &end # # 41 ARG QD 41 ARG HG- 3.50 (# 492:25 Unique 2.19, 2.71 A) &rst ixpk= 492, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 679, 680, igr2= 676, 677, &end # # 54 GLN HA 54 GLN HB3 3.50 (# 493:25 Unique 2.64, 2.66 A) &rst ixpk= 493, nxpk= 25, iat= 868, 871, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 54 GLN HG- 54 GLN HB3 3.50 (# 494:25 Unique 2.46, 2.79 A) &rst ixpk= 494, nxpk= 25, iat= -1, 871, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 873, 874, &end # # 54 GLN HN 54 GLN HB3 3.50 (# 495:25 Unique 3.50, 3.51 A) &rst ixpk= 495, nxpk= 25, iat= 866, 871, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 51 ASN HA 54 GLN HB3 4.50 (# 496:25 Unique 3.84, 3.95 A) &rst ixpk= 496, nxpk= 25, iat= 825, 871, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 54 GLN HG+ 54 GLN HB3 4.50 (# 497:25 Unique 2.46, 2.79 A) &rst ixpk= 497, nxpk= 25, iat= -1, 871, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 873, 874, &end # # 54 GLN HN 54 GLN HB2 4.50 (# 499:25 Unique 2.20, 2.25 A) &rst ixpk= 499, nxpk= 25, iat= 866, 870, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 54 GLN HA 54 GLN HB2 4.50 (# 500:25 Unique 3.01, 3.03 A) &rst ixpk= 500, nxpk= 25, iat= 868, 870, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 54 GLN HG- 54 GLN HB2 3.50 (# 501:25 Unique 2.35, 2.45 A) &rst ixpk= 501, nxpk= 25, iat= -1, 870, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 873, 874, &end # # 22 GLN HA 22 GLN HB3 3.50 (# 503:25 Unique 3.02, 3.02 A) &rst ixpk= 503, nxpk= 25, iat= 365, 368, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 25-3:506 0 AMB 25-1:506 5.50 (# 506:25 Double Ambig) &rst ixpk= 506, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3=11.06, r4=11.56, igr1= 737, 738, 739, 146, 147, 148, 150, 151, 152,1144, 1145, igr2= 131, 132, 131, 132, 131, 132, &end # # 78 ARG HA 78 ARG HG+ 4.50 (# 507:25 Unique 2.28, 3.39 A) &rst ixpk= 507, nxpk= 25, iat=1222, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1227,1228, &end # # 78 ARG QD 78 ARG HG+ 3.50 (# 508:25 Unique 2.29, 2.69 A) &rst ixpk= 508, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1230,1231, igr2=1227,1228, &end # # 78 ARG HB+ 78 ARG HG+ 3.50 (# 509:25 Unique 2.26, 2.62 A) &rst ixpk= 509, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1224,1225, igr2=1227,1228, &end # # 78 ARG HB+ 78 ARG HG- 2.80 (# 510:25 Unique 2.26, 2.62 A) &rst ixpk= 510, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1=1224,1225, igr2=1227,1228, &end # # 78 ARG HA 78 ARG HG- 4.50 (# 511:25 Unique 2.28, 3.39 A) &rst ixpk= 511, nxpk= 25, iat=1222, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1227,1228, &end # # 78 ARG QD 78 ARG HG- 3.50 (# 512:25 Unique 2.29, 2.69 A) &rst ixpk= 512, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1230,1231, igr2=1227,1228, &end # # 5 ARG HD+ 5 ARG HG- 4.50 (# 513:25 Unique 2.31, 2.72 A) &rst ixpk= 513, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 88, 89, igr2= 85, 86, &end # # 72 ILE HB 72 ILE HG1+ 3.50 (# 515:25 Unique 2.46, 2.77 A) &rst ixpk= 515, nxpk= 25, iat=1138, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1144,1145, &end # # 72 ILE QD1 72 ILE HG1+ 2.80 (# 517:25 Unique 2.39, 2.66 A) &rst ixpk= 517, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1=1147,1148,1149, igr2=1144,1145, &end # # 72 ILE HA 72 ILE HG1+ 4.50 (# 518:25 Unique 2.42, 2.85 A) &rst ixpk= 518, nxpk= 25, iat=1136, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1144,1145, &end # # 5 ARG HD- 5 ARG HG+ 3.50 (# 519:25 Unique 2.31, 2.72 A) &rst ixpk= 519, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 88, 89, igr2= 85, 86, &end # # 5 ARG HB3 5 ARG HG+ 4.50 (# 520:25 Unique 2.57, 2.83 A) &rst ixpk= 520, nxpk= 25, iat= 83, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 85, 86, &end # # 5 ARG HD+ 5 ARG HG+ 3.50 (# 522:25 Unique 2.31, 2.72 A) &rst ixpk= 522, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 88, 89, igr2= 85, 86, &end # # 72 ILE QD1 72 ILE HG1- 2.80 (# 525:25 Unique 2.39, 2.66 A) &rst ixpk= 525, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1=1147,1148,1149, igr2=1144,1145, &end # # 87 SER HA 87 SER HB2 4.50 (# 526:25 Unique 2.60, 2.78 A) &rst ixpk= 526, nxpk= 25, iat=1376,1378, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 88 ILE HN 87 SER HB2 4.50 (# 528:25 Unique 3.23, 3.40 A) &rst ixpk= 528, nxpk= 25, iat=1385,1378, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 87 SER HN 87 SER HB3 5.50 (# 530:25 Unique 3.19, 3.43 A) &rst ixpk= 530, nxpk= 25, iat=1374,1379, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 87 SER HA 87 SER HB3 3.50 (# 531:25 Unique 2.19, 2.28 A) &rst ixpk= 531, nxpk= 25, iat=1376,1379, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 5 ARG HA 5 ARG HG- 2.80 (# 534:25 Unique 2.53, 2.74 A) &rst ixpk= 534, nxpk= 25, iat= 80, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2= 85, 86, &end # # 45 LEU HG 5 ARG HG- 3.50 (# 535:25 Unique 2.71, 3.57 A) &rst ixpk= 535, nxpk= 25, iat= 750, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 85, 86, &end # # 7 ILE QD1 5 ARG HG- 2.80 (# 536:25 Unique 2.93, 4.32 A) &rst ixpk= 536, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 134, 135, 136, igr2= 85, 86, &end # # 45 LEU QD+ 45 LEU HG 3.50 (# 537:25 Unique 2.41, 2.66 A) &rst ixpk= 537, nxpk= 25, iat= -1, 750, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 752, 753, 754, 756, 757, 758, &end # # 45 LEU QD- 45 LEU HG 2.80 (# 538:25 Unique 2.41, 2.66 A) &rst ixpk= 538, nxpk= 25, iat= -1, 750, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 752, 753, 754, 756, 757, 758, &end # # 65 PRO HG- 65 PRO HA 3.50 (# 539:25 Unique 2.85, 3.44 A) &rst ixpk= 539, nxpk= 25, iat= -1,1035, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1029,1030, &end # # 65 PRO HB+ 65 PRO HA 2.80 (# 540:25 Unique 2.26, 2.68 A) &rst ixpk= 540, nxpk= 25, iat= -1,1035, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1032,1033, &end # # 65 PRO HB- 65 PRO HA 3.50 (# 541:25 Unique 2.26, 2.68 A) &rst ixpk= 541, nxpk= 25, iat= -1,1035, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1032,1033, &end # # 49 PRO HD- 49 PRO HG+ 3.50 (# 544:25 Unique 2.28, 2.60 A) &rst ixpk= 544, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 795, 796, igr2= 798, 799, &end # # 49 PRO HB+ 49 PRO HG+ 3.50 (# 545:25 Unique 2.28, 2.60 A) &rst ixpk= 545, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 801, 802, igr2= 798, 799, &end # # 52 ALA QB 49 PRO HG+ 3.50 (# 546:25 Unique 2.16, 3.59 A) &rst ixpk= 546, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 841, 842, 843, igr2= 798, 799, &end # # 49 PRO HD- 49 PRO HG- 3.50 (# 547:25 Unique 2.28, 2.60 A) &rst ixpk= 547, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 795, 796, igr2= 798, 799, &end # # 49 PRO HB+ 49 PRO HG- 2.80 (# 548:25 Unique 2.28, 2.60 A) &rst ixpk= 548, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 801, 802, igr2= 798, 799, &end # # 49 PRO HD+ 49 PRO HG- 3.50 (# 550:25 Unique 2.28, 2.60 A) &rst ixpk= 550, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 795, 796, igr2= 798, 799, &end # # 65 PRO HB+ 65 PRO HG+ 2.80 (# 551:25 Unique 2.39, 2.64 A) &rst ixpk= 551, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1=1032,1033, igr2=1029,1030, &end # # 65 PRO HD+ 65 PRO HG+ 3.50 (# 552:25 Unique 2.31, 2.59 A) &rst ixpk= 552, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1026,1027, igr2=1029,1030, &end # # 65 PRO HD- 65 PRO HG+ 3.50 (# 553:25 Unique 2.31, 2.59 A) &rst ixpk= 553, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1026,1027, igr2=1029,1030, &end # # 65 PRO HB- 65 PRO HG+ 3.50 (# 554:25 Unique 2.39, 2.64 A) &rst ixpk= 554, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1032,1033, igr2=1029,1030, &end # # 65 PRO HD+ 65 PRO HG- 4.50 (# 555:25 Unique 2.31, 2.59 A) &rst ixpk= 555, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1026,1027, igr2=1029,1030, &end # # 65 PRO HD- 65 PRO HG- 4.50 (# 556:25 Unique 2.31, 2.59 A) &rst ixpk= 556, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1026,1027, igr2=1029,1030, &end # # 65 PRO HB+ 65 PRO HG- 3.50 (# 557:25 Unique 2.39, 2.64 A) &rst ixpk= 557, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1032,1033, igr2=1029,1030, &end # # 88 ILE HB 88 ILE HG1- 4.50 (# 558:25 Unique 2.56, 2.83 A) &rst ixpk= 558, nxpk= 25, iat=1389, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1395,1396, &end # # 88 ILE QD1 88 ILE HG1- 2.80 (# 559:25 Unique 2.33, 2.65 A) &rst ixpk= 559, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1=1398,1399,1400, igr2=1395,1396, &end # # 88 ILE QG2 88 ILE HG1- 4.50 (# 561:25 Unique 2.52, 3.49 A) &rst ixpk= 561, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1391,1392,1393, igr2=1395,1396, &end # # 37 ARG HB3 37 ARG HG+ 2.80 (# 562:25 Unique 2.33, 2.74 A) &rst ixpk= 562, nxpk= 25, iat= 619, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2= 621, 622, &end # # 6 ILE QG2 6 ILE HG1+ 4.50 (# 567:25 Unique 2.42, 3.53 A) &rst ixpk= 567, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 108, 109, 110, igr2= 112, 113, &end # # 35 LYS HD- 37 ARG HG- 3.50 (# 569:25 Unique 2.92, 5.12 A) &rst ixpk= 569, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 588, 589, igr2= 621, 622, &end # # 37 ARG HD+ 37 ARG HG- 2.80 (# 570:25 Unique 2.36, 2.65 A) &rst ixpk= 570, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 624, 625, igr2= 621, 622, &end # # 0 AMB 25-3:571 0 AMB 25-1:571 2.80 (# 571:25 Double Ambig) &rst ixpk= 571, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 404, 405, 618, igr2= 401, 621, 622, &end # # 45 LEU HB- 45 LEU HG 3.50 (# 573:25 Unique 2.48, 2.78 A) &rst ixpk= 573, nxpk= 25, iat= -1, 750, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 747, 748, &end # # 45 LEU HA 45 LEU HG 3.50 (# 574:25 Unique 2.30, 2.36 A) &rst ixpk= 574, nxpk= 25, iat= 745, 750, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 5 ARG HG- 45 LEU HG 3.50 (# 575:25 Unique 2.71, 3.57 A) &rst ixpk= 575, nxpk= 25, iat= -1, 750, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 85, 86, &end # # 0 AMB 25-3:576 6 ILE HG1- 4.50 (# 576:25 Single Ambig) &rst ixpk= 576, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 961, 962, 963,1170,1171,1172,1174,1175,1176, igr2= 112, 113, &end # # 6 ILE QG2 6 ILE HG1- 3.50 (# 577:25 Unique 2.42, 3.53 A) &rst ixpk= 577, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 108, 109, 110, igr2= 112, 113, &end # # 88 ILE QD1 88 ILE HG1+ 2.80 (# 580:25 Unique 2.33, 2.65 A) &rst ixpk= 580, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1=1398,1399,1400, igr2=1395,1396, &end # # 88 ILE QG2 88 ILE HG1+ 3.50 (# 581:25 Unique 2.52, 3.49 A) &rst ixpk= 581, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1391,1392,1393, igr2=1395,1396, &end # # 77 SER HA 77 SER HB+ 2.80 (# 582:25 Unique 2.38, 2.74 A) &rst ixpk= 582, nxpk= 25, iat=1211, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2=1213,1214, &end # # 77 SER HN 77 SER HB- 3.50 (# 584:25 Unique 2.82, 3.40 A) &rst ixpk= 584, nxpk= 25, iat=1209, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1213,1214, &end # # 77 SER HA 77 SER HB- 2.80 (# 585:25 Unique 2.38, 2.74 A) &rst ixpk= 585, nxpk= 25, iat=1211, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2=1213,1214, &end # # 3 GLN HB2 77 SER HB- 3.50 (# 586:25 Unique 2.91, 4.31 A) &rst ixpk= 586, nxpk= 25, iat= 44, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1213,1214, &end # # 73 SER HN 73 SER HB- 3.50 (# 589:25 Unique 2.74, 3.32 A) &rst ixpk= 589, nxpk= 25, iat=1153, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1157,1158, &end # # 73 SER HA 0 AMB 25-1:590 2.80 (# 590:25 Single Ambig) &rst ixpk= 590, nxpk= 25, iat=1155, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr2=1157,1158,1157,1158, &end # # 7 ILE HB 0 AMB 25-1:591 3.50 (# 591:25 Single Ambig) &rst ixpk= 591, nxpk= 25, iat= 125, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr2=1157,1158,1157,1158, &end # # 0 AMB 25-3:592 73 SER HB- 4.50 (# 592:25 Single Ambig) &rst ixpk= 592, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 127, 128, 129, 134, 135, 136, igr2=1157,1158, &end # # 73 SER HN 0 AMB 25-1:593 2.80 (# 593:25 Single Ambig) &rst ixpk= 593, nxpk= 25, iat=1153, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr2=1157,1158,1157,1158, &end # # 73 SER HN 73 SER HB+ 3.50 (# 594:25 Unique 2.74, 3.32 A) &rst ixpk= 594, nxpk= 25, iat=1153, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1157,1158, &end # # 0 AMB 25-3:598 11 ARG HG- 3.50 (# 598:25 Single Ambig) &rst ixpk= 598, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 177,1061, igr2= 182, 183, &end # # 11 ARG HB+ 11 ARG HG- 2.80 (# 599:25 Unique 2.28, 2.73 A) &rst ixpk= 599, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 179, 180, igr2= 182, 183, &end # # 11 ARG HD+ 11 ARG HG- 3.50 (# 601:25 Unique 2.33, 2.65 A) &rst ixpk= 601, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 185, 186, igr2= 182, 183, &end # # 2 LEU HB+ 2 LEU HG 2.80 (# 602:25 Unique 2.47, 2.79 A) &rst ixpk= 602, nxpk= 25, iat= -1, 28, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 25, 26, &end # # 11 ARG HD+ 11 ARG HG+ 3.50 (# 603:25 Unique 2.33, 2.65 A) &rst ixpk= 603, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 185, 186, igr2= 182, 183, &end # # 11 ARG HB+ 11 ARG HG+ 2.80 (# 604:25 Unique 2.28, 2.73 A) &rst ixpk= 604, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 179, 180, igr2= 182, 183, &end # # 15 VAL QG+ 11 ARG HG+ 4.50 (# 606:25 Unique 2.29, 3.82 A) &rst ixpk= 606, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 245, 246, 247, 249, 250, 251, igr2= 182, 183, &end # # 0 AMB 25-3:607 0 AMB 25-1:607 3.50 (# 607:25 Double Ambig) &rst ixpk= 607, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 177,1061, igr2= 182, 183, 182, 183, &end # # 91 SER HN 91 SER QB 3.50 (# 608:25 Unique 2.56, 3.08 A) &rst ixpk= 608, nxpk= 25, iat=1441, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1445,1446, &end # # 91 SER HA 91 SER QB 2.80 (# 609:25 Unique 2.40, 2.73 A) &rst ixpk= 609, nxpk= 25, iat=1443, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2=1445,1446, &end # # 48 GLY HN 53 LEU QD- 3.50 (# 611:25 Unique 2.24, 4.19 A) &rst ixpk= 611, nxpk= 25, iat= 787, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 856, 857, 858, 860, 861, 862, &end # # 47 GLU HA 53 LEU QD- 4.50 (# 612:25 Unique 2.65, 4.30 A) &rst ixpk= 612, nxpk= 25, iat= 774, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 856, 857, 858, 860, 861, 862, &end # # 50 GLU HA 53 LEU QD- 2.80 (# 613:25 Unique 2.46, 4.88 A) &rst ixpk= 613, nxpk= 25, iat= 810, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 856, 857, 858, 860, 861, 862, &end # # 2 LEU HG 53 LEU QD- 4.50 (# 614:25 Unique 2.48, 4.85 A) &rst ixpk= 614, nxpk= 25, iat= 28, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 856, 857, 858, 860, 861, 862, &end # # 0 AMB 25-3:615 53 LEU QD- 2.80 (# 615:25 Single Ambig) &rst ixpk= 615, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr1= 25, 26, 851, igr2= 856, 857, 858, 860, 861, 862, &end # # 53 LEU HG 53 LEU QD- 5.50 (# 616:25 Unique 2.39, 2.67 A) &rst ixpk= 616, nxpk= 25, iat= 854, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 856, 857, 858, 860, 861, 862, &end # # 53 LEU HB3 53 LEU QD- 3.50 (# 617:25 Unique 2.42, 3.13 A) &rst ixpk= 617, nxpk= 25, iat= 852, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 856, 857, 858, 860, 861, 862, &end # # 30 LEU QD+ 53 LEU QD- 4.50 (# 619:25 Unique 2.31, 5.90 A) &rst ixpk= 619, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68, igr1= 511, 512, 513, 515, 516, 517, igr2= 856, 857, 858, 860, 861, 862, &end # # 85 ARG QD 85 ARG HG+ 3.50 (# 621:25 Unique 2.21, 2.65 A) &rst ixpk= 621, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1340,1341, igr2=1337,1338, &end # # 85 ARG HB+ 85 ARG HG+ 3.50 (# 622:25 Unique 2.34, 2.75 A) &rst ixpk= 622, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1334,1335, igr2=1337,1338, &end # # 85 ARG QD 85 ARG HG- 3.50 (# 624:25 Unique 2.21, 2.65 A) &rst ixpk= 624, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1340,1341, igr2=1337,1338, &end # # 85 ARG HB+ 85 ARG HG- 3.50 (# 625:25 Unique 2.34, 2.75 A) &rst ixpk= 625, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1334,1335, igr2=1337,1338, &end # # 2 LEU HA 2 LEU QD- 3.50 (# 627:25 Unique 2.15, 3.88 A) &rst ixpk= 627, nxpk= 25, iat= 23, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 30, 31, 32, 34, 35, 36, &end # # 0 AMB 25-3:629 2 LEU QD- 3.50 (# 629:25 Single Ambig) &rst ixpk= 629, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1= 815, 816,1224,1225, igr2= 30, 31, 32, 34, 35, 36, &end # # 50 GLU QB 2 LEU QD- 3.50 (# 630:25 Unique 2.42, 5.06 A) &rst ixpk= 630, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 812, 813, igr2= 30, 31, 32, 34, 35, 36, &end # # 2 LEU HG 2 LEU QD- 3.50 (# 631:25 Unique 2.40, 2.66 A) &rst ixpk= 631, nxpk= 25, iat= 28, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 30, 31, 32, 34, 35, 36, &end # # 53 LEU QD- 2 LEU QD- 4.50 (# 632:25 Unique 2.28, 6.47 A) &rst ixpk= 632, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68, igr1= 856, 857, 858, 860, 861, 862, igr2= 30, 31, 32, 34, 35, 36, &end # # 30 LEU HG 30 LEU QD+ 2.80 (# 640:25 Unique 2.38, 2.65 A) &rst ixpk= 640, nxpk= 25, iat= 509, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 511, 512, 513, 515, 516, 517, &end # # 0 AMB 25-3:641 0 AMB 25-1:641 3.50 (# 641:25 Double Ambig) &rst ixpk= 641, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1= 854, 506, igr2= 511, 512, 513, 515, 516, 517, 511, 512, 513, 515, 516, 517, &end # # 30 LEU HB3 30 LEU QD+ 3.50 (# 642:25 Unique 2.43, 3.35 A) &rst ixpk= 642, nxpk= 25, iat= 507, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 511, 512, 513, 515, 516, 517, &end # # 53 LEU QD+ 30 LEU QD+ 3.50 (# 644:25 Unique 2.31, 5.90 A) &rst ixpk= 644, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 856, 857, 858, 860, 861, 862, igr2= 511, 512, 513, 515, 516, 517, &end # # 53 LEU HB2 53 LEU HG 3.50 (# 647:25 Unique 2.42, 2.49 A) &rst ixpk= 647, nxpk= 25, iat= 851, 854, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 53 LEU QD+ 53 LEU HG 5.50 (# 648:25 Unique 2.39, 2.67 A) &rst ixpk= 648, nxpk= 25, iat= -1, 854, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 856, 857, 858, 860, 861, 862, &end # # 53 LEU QD- 53 LEU HG 4.50 (# 649:25 Unique 2.39, 2.67 A) &rst ixpk= 649, nxpk= 25, iat= -1, 854, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 856, 857, 858, 860, 861, 862, &end # # 53 LEU HN 53 LEU HG 4.50 (# 651:25 Unique 2.50, 2.55 A) &rst ixpk= 651, nxpk= 25, iat= 847, 854, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 3 GLN HE2+ 45 LEU QD- 4.50 (# 652:25 Unique 3.62, 5.83 A) &rst ixpk= 652, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 52, 53, igr2= 752, 753, 754, 756, 757, 758, &end # # 33 TRP HE1 45 LEU QD- 4.50 (# 653:25 Unique 3.88, 5.41 A) &rst ixpk= 653, nxpk= 25, iat= 548, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 752, 753, 754, 756, 757, 758, &end # # 3 GLN HE2- 45 LEU QD- 4.50 (# 656:25 Unique 3.62, 5.83 A) &rst ixpk= 656, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 52, 53, igr2= 752, 753, 754, 756, 757, 758, &end # # 3 GLN HG- 45 LEU QD- 3.50 (# 658:25 Unique 2.41, 4.46 A) &rst ixpk= 658, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 47, 48, igr2= 752, 753, 754, 756, 757, 758, &end # # 47 GLU HG- 45 LEU QD- 4.50 (# 659:25 Unique 2.82, 5.32 A) &rst ixpk= 659, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 779, 780, igr2= 752, 753, 754, 756, 757, 758, &end # # 45 LEU HG 45 LEU QD- 2.80 (# 660:25 Unique 2.41, 2.66 A) &rst ixpk= 660, nxpk= 25, iat= 750, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 752, 753, 754, 756, 757, 758, &end # # 45 LEU HB+ 45 LEU QD- 3.50 (# 662:25 Unique 2.31, 3.33 A) &rst ixpk= 662, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 747, 748, igr2= 752, 753, 754, 756, 757, 758, &end # # 45 LEU HB- 45 LEU QD- 3.50 (# 663:25 Unique 2.31, 3.33 A) &rst ixpk= 663, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 747, 748, igr2= 752, 753, 754, 756, 757, 758, &end # # 70 THR HN 69 VAL HA 2.80 (# 664:25 Unique 2.22, 2.25 A) &rst ixpk= 664, nxpk= 25, iat=1108,1094, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 25-3:665 69 VAL HA 2.80 (# 665:25 Single Ambig) &rst ixpk= 665, nxpk= 25, iat= -1,1094, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1=1098,1099,1100,1102,1103,1104,1098,1099,1100,1102, 1103,1104, &end # # 12 VAL QG+ 69 VAL HA 5.50 (# 666:25 Unique 2.54, 4.42 A) &rst ixpk= 666, nxpk= 25, iat= -1,1094, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 205, 206, 207, 209, 210, 211, &end # # 0 AMB 25-3:668 55 SER HB- 2.80 (# 668:25 Single Ambig) &rst ixpk= 668, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 885, 839, igr2= 887, 888, &end # # 69 VAL HB 69 VAL HA 3.50 (# 669:25 Unique 2.30, 2.85 A) &rst ixpk= 669, nxpk= 25, iat=1096,1094, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 65 PRO HD+ 64 SER HB3 4.50 (# 670:25 Unique 2.65, 3.15 A) &rst ixpk= 670, nxpk= 25, iat= -1,1019, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1026,1027, &end # # 65 PRO HD- 64 SER HB3 3.50 (# 672:25 Unique 2.65, 3.15 A) &rst ixpk= 672, nxpk= 25, iat= -1,1019, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1026,1027, &end # # 79 SER HA 79 SER HB2 4.50 (# 673:25 Unique 3.03, 3.04 A) &rst ixpk= 673, nxpk= 25, iat=1246,1248, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 79 SER HA 79 SER HB3 3.50 (# 677:25 Unique 2.39, 2.40 A) &rst ixpk= 677, nxpk= 25, iat=1246,1249, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 64 SER HN 64 SER HB2 4.50 (# 678:25 Unique 3.28, 3.42 A) &rst ixpk= 678, nxpk= 25, iat=1014,1018, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 64 SER HA 64 SER HB2 4.50 (# 679:25 Unique 2.67, 2.75 A) &rst ixpk= 679, nxpk= 25, iat=1016,1018, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 61 LYS HB+ 61 LYS HG+ 3.50 (# 681:25 Unique 2.19, 2.74 A) &rst ixpk= 681, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 975, 976, igr2= 978, 979, &end # # 29 LYS HN 29 LYS QG 4.50 (# 682:25 Unique 2.45, 3.12 A) &rst ixpk= 682, nxpk= 25, iat= 480, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 487, 488, &end # # 29 LYS HA 29 LYS QG 3.50 (# 683:25 Unique 2.29, 3.03 A) &rst ixpk= 683, nxpk= 25, iat= 482, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 487, 488, &end # # 29 LYS QB 29 LYS QG 2.80 (# 685:25 Unique 2.26, 2.70 A) &rst ixpk= 685, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 484, 485, igr2= 487, 488, &end # # 2 LEU HA 2 LEU QD+ 3.50 (# 688:25 Unique 2.15, 3.88 A) &rst ixpk= 688, nxpk= 25, iat= 23, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 30, 31, 32, 34, 35, 36, &end # # 78 ARG HA 2 LEU QD+ 3.50 (# 689:25 Unique 2.13, 4.61 A) &rst ixpk= 689, nxpk= 25, iat=1222, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 30, 31, 32, 34, 35, 36, &end # # 0 AMB 25-3:690 0 AMB 25-1:690 4.50 (# 690:25 Double Ambig) &rst ixpk= 690, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.58, r4= 9.08, igr1= 815, 816,1224,1225, igr2= 30, 31, 32, 34, 35, 36, 30, 31, 32, 34, 35, 36, &end # # 0 AMB 25-3:691 0 AMB 25-1:691 3.50 (# 691:25 Double Ambig) &rst ixpk= 691, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.67, r4= 7.17, igr1=1198,1199, 812, 813, igr2= 30, 31, 32, 34, 35, 36, 30, 31, 32, 34, 35, 36, &end # # 2 LEU HG 2 LEU QD+ 2.80 (# 692:25 Unique 2.40, 2.66 A) &rst ixpk= 692, nxpk= 25, iat= 28, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 30, 31, 32, 34, 35, 36, &end # # 2 LEU HB+ 2 LEU QD+ 5.50 (# 693:25 Unique 2.38, 3.30 A) &rst ixpk= 693, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 25, 26, igr2= 30, 31, 32, 34, 35, 36, &end # # 53 LEU QD- 2 LEU QD+ 4.50 (# 696:25 Unique 2.28, 6.47 A) &rst ixpk= 696, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68, igr1= 856, 857, 858, 860, 861, 862, igr2= 30, 31, 32, 34, 35, 36, &end # # 80 LEU HN 80 LEU QD+ 4.50 (# 697:25 Unique 2.02, 4.54 A) &rst ixpk= 697, nxpk= 25, iat=1255, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2=1264,1265,1266,1268,1269,1270, &end # # 2 LEU HA 80 LEU QD+ 3.50 (# 698:25 Unique 2.28, 6.82 A) &rst ixpk= 698, nxpk= 25, iat= 23, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2=1264,1265,1266,1268,1269,1270, &end # # 0 AMB 25-3:699 0 AMB 25-1:699 3.50 (# 699:25 Double Ambig) &rst ixpk= 699, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 8, 9, 15, 16, 17, igr2=1264,1265,1266,1268,1269,1270,1264,1265,1266,1268, 1269,1270, &end # # 0 AMB 25-3:700 0 AMB 25-1:700 3.50 (# 700:25 Double Ambig) &rst ixpk= 700, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.67, r4= 7.17, igr1= 8, 9, 776, 777, igr2=1264,1265,1266,1268,1269,1270,1264,1265,1266,1268, 1269,1270, &end # # 0 AMB 25-3:701 0 AMB 25-1:701 2.80 (# 701:25 Double Ambig) &rst ixpk= 701, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59, igr1=1262, 85, 86, igr2=1264,1265,1266,1268,1269,1270, 752, 753, 754, 756, 757, 758, &end # # 80 LEU QB 80 LEU QD+ 2.80 (# 702:25 Unique 2.30, 3.33 A) &rst ixpk= 702, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1=1259,1260, igr2=1264,1265,1266,1268,1269,1270, &end # # 21 VAL HN 21 VAL QG- 2.80 (# 704:25 Unique 2.23, 3.83 A) &rst ixpk= 704, nxpk= 25, iat= 347, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 353, 354, 355, 357, 358, 359, &end # # 17 PHE QD 21 VAL QG- 4.50 (# 705:25 Unique 2.54, 5.98 A) &rst ixpk= 705, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 270, 278, igr2= 353, 354, 355, 357, 358, 359, &end # # 17 PHE HZ 21 VAL QG- 5.50 (# 706:25 Unique 3.88, 5.73 A) &rst ixpk= 706, nxpk= 25, iat= 274, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 353, 354, 355, 357, 358, 359, &end # # 0 AMB 25-3:707 21 VAL QG- 3.50 (# 707:25 Single Ambig) &rst ixpk= 707, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1= 272, 276, 335, 343, igr2= 353, 354, 355, 357, 358, 359, &end # # 21 VAL HA 21 VAL QG- 2.80 (# 708:25 Unique 2.41, 3.16 A) &rst ixpk= 708, nxpk= 25, iat= 349, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 353, 354, 355, 357, 358, 359, &end # # 21 VAL HB 21 VAL QG- 2.80 (# 709:25 Unique 2.42, 2.67 A) &rst ixpk= 709, nxpk= 25, iat= 351, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 353, 354, 355, 357, 358, 359, &end # # 0 AMB 25-3:710 21 VAL QG- 2.80 (# 710:25 Single Ambig) &rst ixpk= 710, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.44, r4= 5.94, igr1= 730, 731, 732, 568, 569, 570, 572, 573, 574, igr2= 353, 354, 355, 357, 358, 359, &end # # 60 VAL QG2 21 VAL QG- 3.50 (# 713:25 Unique 2.19, 4.44 A) &rst ixpk= 713, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 965, 966, 967, igr2= 353, 354, 355, 357, 358, 359, &end # # 1 MET HA 49 PRO HA 3.50 (# 714:25 Unique 2.16, 2.55 A) &rst ixpk= 714, nxpk= 25, iat= 6, 804, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 25-3:715 49 PRO HA 2.80 (# 715:25 Single Ambig) &rst ixpk= 715, nxpk= 25, iat= -1, 804, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 801, 802, 11, 12, &end # # 50 GLU HN 49 PRO HA 2.80 (# 716:25 Unique 2.25, 2.30 A) &rst ixpk= 716, nxpk= 25, iat= 808, 804, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 49 PRO HB- 49 PRO HA 3.50 (# 718:25 Unique 2.29, 2.55 A) &rst ixpk= 718, nxpk= 25, iat= -1, 804, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 801, 802, &end # # 55 SER HN 55 SER HB+ 3.50 (# 719:25 Unique 2.41, 3.11 A) &rst ixpk= 719, nxpk= 25, iat= 883, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 887, 888, &end # # 0 AMB 25-3:721 0 AMB 25-1:721 2.80 (# 721:25 Double Ambig) &rst ixpk= 721, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 885, 839, igr2= 887, 888, 887, 888, &end # # 55 SER HN 55 SER HB- 3.50 (# 722:25 Unique 2.41, 3.11 A) &rst ixpk= 722, nxpk= 25, iat= 883, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 887, 888, &end # # 56 PHE HN 55 SER HB- 3.50 (# 723:25 Unique 2.76, 3.39 A) &rst ixpk= 723, nxpk= 25, iat= 894, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 887, 888, &end # # 64 SER HA 64 SER HB3 3.50 (# 724:25 Unique 2.22, 2.27 A) &rst ixpk= 724, nxpk= 25, iat=1016,1019, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 68 LYS HA 68 LYS HG+ 4.50 (# 727:25 Unique 2.34, 3.06 A) &rst ixpk= 727, nxpk= 25, iat=1072, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1077,1078, &end # # 54 GLN HA 57 VAL QG+ 4.50 (# 729:25 Unique 2.19, 4.53 A) &rst ixpk= 729, nxpk= 25, iat= 868, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 920, 921, 922, 924, 925, 926, &end # # 74 VAL QG+ 57 VAL QG+ 3.50 (# 730:25 Unique 2.48, 5.26 A) &rst ixpk= 730, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1=1170,1171,1172,1174,1175,1176, igr2= 920, 921, 922, 924, 925, 926, &end # # 57 VAL HN 57 VAL QG+ 3.50 (# 731:25 Unique 2.18, 3.88 A) &rst ixpk= 731, nxpk= 25, iat= 914, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 920, 921, 922, 924, 925, 926, &end # # 4 TYR QD 57 VAL QG+ 3.50 (# 732:25 Unique 2.87, 6.48 A) &rst ixpk= 732, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 65, 74, igr2= 920, 921, 922, 924, 925, 926, &end # # 56 PHE QD 57 VAL QG+ 5.50 (# 733:25 Unique 4.43, 7.62 A) &rst ixpk= 733, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 902, 910, igr2= 920, 921, 922, 924, 925, 926, &end # # 57 VAL HA 57 VAL QG+ 2.80 (# 734:25 Unique 2.42, 3.43 A) &rst ixpk= 734, nxpk= 25, iat= 916, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 920, 921, 922, 924, 925, 926, &end # # 0 AMB 25-3:735 0 AMB 25-1:735 2.80 (# 735:25 Double Ambig) &rst ixpk= 735, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59, igr1= 918, 937, 938, igr2= 920, 921, 922, 924, 925, 926, 920, 921, 922, 924, 925, 926, &end # # 6 ILE QD1 57 VAL QG+ 2.80 (# 737:25 Unique 2.28, 4.47 A) &rst ixpk= 737, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr1= 115, 116, 117, igr2= 920, 921, 922, 924, 925, 926, &end # # 74 VAL QG- 57 VAL QG+ 2.80 (# 739:25 Unique 2.48, 5.26 A) &rst ixpk= 739, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59, igr1=1170,1171,1172,1174,1175,1176, igr2= 920, 921, 922, 924, 925, 926, &end # # 68 LYS HB+ 68 LYS HG- 3.50 (# 740:25 Unique 2.26, 2.69 A) &rst ixpk= 740, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1074,1075, igr2=1077,1078, &end # # 0 AMB 25-3:741 68 LYS HG- 3.50 (# 741:25 Single Ambig) &rst ixpk= 741, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1=1074,1075,1080,1081, igr2=1077,1078, &end # # 2 LEU HA 80 LEU QD- 4.50 (# 743:25 Unique 2.28, 6.82 A) &rst ixpk= 743, nxpk= 25, iat= 23, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2=1264,1265,1266,1268,1269,1270, &end # # 0 AMB 25-3:744 80 LEU QD- 4.50 (# 744:25 Single Ambig) &rst ixpk= 744, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1=1281,1282, 44, igr2=1264,1265,1266,1268,1269,1270, &end # # 1 MET HB+ 80 LEU QD- 3.50 (# 745:25 Unique 2.29, 4.98 A) &rst ixpk= 745, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 8, 9, igr2=1264,1265,1266,1268,1269,1270, &end # # 80 LEU HG 80 LEU QD- 3.50 (# 746:25 Unique 2.39, 2.66 A) &rst ixpk= 746, nxpk= 25, iat=1262, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2=1264,1265,1266,1268,1269,1270, &end # # 80 LEU QB 80 LEU QD- 2.80 (# 747:25 Unique 2.30, 3.33 A) &rst ixpk= 747, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1=1259,1260, igr2=1264,1265,1266,1268,1269,1270, &end # # 33 TRP HE1 45 LEU QD+ 3.50 (# 749:25 Unique 3.88, 5.41 A) &rst ixpk= 749, nxpk= 25, iat= 548, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 752, 753, 754, 756, 757, 758, &end # # 46 ALA HN 45 LEU QD+ 4.50 (# 750:25 Unique 2.25, 4.53 A) &rst ixpk= 750, nxpk= 25, iat= 762, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 752, 753, 754, 756, 757, 758, &end # # 3 GLN HE2+ 45 LEU QD+ 4.50 (# 751:25 Unique 3.62, 5.83 A) &rst ixpk= 751, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 52, 53, igr2= 752, 753, 754, 756, 757, 758, &end # # 32 GLY HA+ 45 LEU QD+ 4.50 (# 753:25 Unique 3.79, 6.04 A) &rst ixpk= 753, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 533, 534, igr2= 752, 753, 754, 756, 757, 758, &end # # 3 GLN HG- 45 LEU QD+ 3.50 (# 755:25 Unique 2.41, 4.46 A) &rst ixpk= 755, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 47, 48, igr2= 752, 753, 754, 756, 757, 758, &end # # 45 LEU HG 45 LEU QD+ 2.80 (# 756:25 Unique 2.41, 2.66 A) &rst ixpk= 756, nxpk= 25, iat= 750, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 752, 753, 754, 756, 757, 758, &end # # 45 LEU HB+ 45 LEU QD+ 3.50 (# 760:25 Unique 2.31, 3.33 A) &rst ixpk= 760, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 747, 748, igr2= 752, 753, 754, 756, 757, 758, &end # # 45 LEU HB- 45 LEU QD+ 3.50 (# 761:25 Unique 2.31, 3.33 A) &rst ixpk= 761, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 747, 748, igr2= 752, 753, 754, 756, 757, 758, &end # # 35 LYS HD- 35 LYS HG+ 3.50 (# 762:25 Unique 2.32, 2.72 A) &rst ixpk= 762, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 588, 589, igr2= 585, 586, &end # # 35 LYS HD+ 35 LYS HG- 3.50 (# 763:25 Unique 2.32, 2.72 A) &rst ixpk= 763, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 588, 589, igr2= 585, 586, &end # # 80 LEU HA 80 LEU QD- 4.50 (# 764:25 Unique 2.17, 4.08 A) &rst ixpk= 764, nxpk= 25, iat=1257, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2=1264,1265,1266,1268,1269,1270, &end # # 0 AMB 25-3:765 80 LEU QD- 2.80 (# 765:25 Single Ambig) &rst ixpk= 765, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1= 8, 9, 776, 777, igr2=1264,1265,1266,1268,1269,1270, &end # # 0 AMB 25-3:766 0 AMB 25-1:766 4.50 (# 766:25 Double Ambig) &rst ixpk= 766, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 582, 621, 622, igr2= 585, 586, 585, 586, &end # # 35 LYS HB3 35 LYS HG+ 3.50 (# 767:25 Unique 2.37, 2.75 A) &rst ixpk= 767, nxpk= 25, iat= 583, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 585, 586, &end # # 35 LYS HD+ 35 LYS HG+ 3.50 (# 769:25 Unique 2.32, 2.72 A) &rst ixpk= 769, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 588, 589, igr2= 585, 586, &end # # 35 LYS HN 34 VAL QG- 2.80 (# 770:25 Unique 2.55, 3.96 A) &rst ixpk= 770, nxpk= 25, iat= 578, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 568, 569, 570, 572, 573, 574, &end # # 34 VAL HA 34 VAL QG- 3.50 (# 771:25 Unique 2.41, 3.55 A) &rst ixpk= 771, nxpk= 25, iat= 564, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 568, 569, 570, 572, 573, 574, &end # # 44 ILE HA 34 VAL QG- 3.50 (# 772:25 Unique 2.90, 4.88 A) &rst ixpk= 772, nxpk= 25, iat= 726, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 568, 569, 570, 572, 573, 574, &end # # 0 AMB 25-3:773 34 VAL QG- 2.80 (# 773:25 Single Ambig) &rst ixpk= 773, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr1= 566, 286, 287, igr2= 568, 569, 570, 572, 573, 574, &end # # 88 ILE HG1- 34 VAL QG- 3.50 (# 774:25 Unique 2.63, 4.66 A) &rst ixpk= 774, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1=1395,1396, igr2= 568, 569, 570, 572, 573, 574, &end # # 21 VAL QG+ 34 VAL QG- 2.80 (# 775:25 Unique 2.39, 4.93 A) &rst ixpk= 775, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59, igr1= 353, 354, 355, 357, 358, 359, igr2= 568, 569, 570, 572, 573, 574, &end # # 0 AMB 25-3:776 34 VAL QG- 3.50 (# 776:25 Single Ambig) &rst ixpk= 776, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.67, r4= 7.17, igr1= 353, 354, 355, 357, 358, 359,1395,1396, igr2= 568, 569, 570, 572, 573, 574, &end # # 18 ARG HA 34 VAL QG- 4.50 (# 777:25 Unique 2.29, 3.50 A) &rst ixpk= 777, nxpk= 25, iat= 284, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 568, 569, 570, 572, 573, 574, &end # # 21 VAL HB 34 VAL QG- 4.50 (# 778:25 Unique 2.40, 3.78 A) &rst ixpk= 778, nxpk= 25, iat= 351, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 568, 569, 570, 572, 573, 574, &end # # 18 ARG HG+ 34 VAL QG- 3.50 (# 779:25 Unique 2.14, 4.24 A) &rst ixpk= 779, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 289, 290, igr2= 568, 569, 570, 572, 573, 574, &end # # 56 PHE QD 53 LEU QD+ 3.50 (# 781:25 Unique 2.66, 6.90 A) &rst ixpk= 781, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 902, 910, igr2= 856, 857, 858, 860, 861, 862, &end # # 53 LEU HA 53 LEU QD+ 2.80 (# 782:25 Unique 2.14, 3.80 A) &rst ixpk= 782, nxpk= 25, iat= 849, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 856, 857, 858, 860, 861, 862, &end # # 4 TYR HB2 53 LEU QD+ 5.50 (# 783:25 Unique 2.88, 5.22 A) &rst ixpk= 783, nxpk= 25, iat= 61, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 856, 857, 858, 860, 861, 862, &end # # 53 LEU HB2 53 LEU QD+ 3.50 (# 784:25 Unique 2.38, 3.51 A) &rst ixpk= 784, nxpk= 25, iat= 851, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 856, 857, 858, 860, 861, 862, &end # # 30 LEU QD- 53 LEU QD+ 2.80 (# 785:25 Unique 2.31, 5.90 A) &rst ixpk= 785, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59, igr1= 511, 512, 513, 515, 516, 517, igr2= 856, 857, 858, 860, 861, 862, &end # # 30 LEU QD+ 53 LEU QD+ 2.80 (# 787:25 Unique 2.31, 5.90 A) &rst ixpk= 787, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59, igr1= 511, 512, 513, 515, 516, 517, igr2= 856, 857, 858, 860, 861, 862, &end # # 70 THR HN 70 THR HA 4.50 (# 790:25 Unique 2.97, 2.98 A) &rst ixpk= 790, nxpk= 25, iat=1108,1110, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 70 THR HB 70 THR HA 3.50 (# 791:25 Unique 2.46, 2.48 A) &rst ixpk= 791, nxpk= 25, iat=1112,1110, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 70 THR QG2 70 THR HA 2.80 (# 792:25 Unique 2.43, 3.10 A) &rst ixpk= 792, nxpk= 25, iat= -1,1110, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1=1114,1115,1116, &end # # 0 AMB 25-3:793 70 THR HA 4.50 (# 793:25 Single Ambig) &rst ixpk= 793, nxpk= 25, iat= -1,1110, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1=1098,1099,1100,1102,1103,1104,1098,1099,1100,1102, 1103,1104, &end # # 17 PHE HN 17 PHE HA 4.50 (# 794:25 Unique 2.67, 2.75 A) &rst ixpk= 794, nxpk= 25, iat= 262, 264, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 88 ILE HG1- 88 ILE HA 4.50 (# 795:25 Unique 2.66, 2.83 A) &rst ixpk= 795, nxpk= 25, iat= -1,1387, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1395,1396, &end # # 89 VAL HN 88 ILE HA 2.80 (# 796:25 Unique 2.13, 2.19 A) &rst ixpk= 796, nxpk= 25, iat=1404,1387, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 34 VAL HN 88 ILE HA 4.50 (# 797:25 Unique 2.71, 2.81 A) &rst ixpk= 797, nxpk= 25, iat= 562,1387, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 17 PHE HZ 8 VAL QG+ 4.50 (# 798:25 Unique 2.18, 3.46 A) &rst ixpk= 798, nxpk= 25, iat= 274, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 146, 147, 148, 150, 151, 152, &end # # 0 AMB 25-3:799 0 AMB 25-1:799 4.50 (# 799:25 Double Ambig) &rst ixpk= 799, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1=1136, 158, igr2= 146, 147, 148, 150, 151, 152, 146, 147, 148, 150, 151, 152, &end # # 9 ASP HN 8 VAL QG+ 3.50 (# 800:25 Unique 2.50, 4.29 A) &rst ixpk= 800, nxpk= 25, iat= 156, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 146, 147, 148, 150, 151, 152, &end # # 17 PHE QD 8 VAL QG+ 4.50 (# 801:25 Unique 4.71, 6.44 A) &rst ixpk= 801, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 270, 278, igr2= 146, 147, 148, 150, 151, 152, &end # # 8 VAL HA 8 VAL QG+ 2.80 (# 802:25 Unique 2.39, 3.19 A) &rst ixpk= 802, nxpk= 25, iat= 142, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 146, 147, 148, 150, 151, 152, &end # # 8 VAL HB 8 VAL QG+ 2.80 (# 803:25 Unique 2.44, 2.66 A) &rst ixpk= 803, nxpk= 25, iat= 144, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 146, 147, 148, 150, 151, 152, &end # # 42 VAL HB 8 VAL QG+ 4.50 (# 804:25 Unique 3.47, 4.61 A) &rst ixpk= 804, nxpk= 25, iat= 697, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 146, 147, 148, 150, 151, 152, &end # # 72 ILE HB 8 VAL QG+ 3.50 (# 805:25 Unique 2.53, 4.25 A) &rst ixpk= 805, nxpk= 25, iat=1138, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 146, 147, 148, 150, 151, 152, &end # # 72 ILE HG1+ 8 VAL QG+ 3.50 (# 806:25 Unique 2.30, 4.61 A) &rst ixpk= 806, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1=1144,1145, igr2= 146, 147, 148, 150, 151, 152, &end # # 0 AMB 25-3:809 0 AMB 25-1:809 5.50 (# 809:25 Double Ambig) &rst ixpk= 809, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3=11.22, r4=11.72, igr1= 961, 962, 963,1147,1148,1149, igr2= 146, 147, 148, 150, 151, 152, 146, 147, 148, 150, 151, 152, &end # # 12 VAL QG- 8 VAL QG+ 3.50 (# 810:25 Unique 2.30, 5.58 A) &rst ixpk= 810, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 205, 206, 207, 209, 210, 211, igr2= 146, 147, 148, 150, 151, 152, &end # # 12 VAL QG+ 8 VAL QG+ 2.80 (# 811:25 Unique 2.30, 5.58 A) &rst ixpk= 811, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59, igr1= 205, 206, 207, 209, 210, 211, igr2= 146, 147, 148, 150, 151, 152, &end # # 76 GLU HN 75 THR HA 2.80 (# 812:25 Unique 2.47, 2.50 A) &rst ixpk= 812, nxpk= 25, iat=1194,1182, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 75 THR QG2 75 THR HA 3.50 (# 813:25 Unique 2.44, 3.03 A) &rst ixpk= 813, nxpk= 25, iat= -1,1182, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1186,1187,1188, &end # # 17 PHE QD 17 PHE HA 5.50 (# 814:25 Unique 3.01, 3.56 A) &rst ixpk= 814, nxpk= 25, iat= -1, 264, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 270, 278, &end # # 20 PHE HB+ 17 PHE HA 4.50 (# 815:25 Unique 2.24, 2.94 A) &rst ixpk= 815, nxpk= 25, iat= -1, 264, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 331, 332, &end # # 20 PHE HB- 17 PHE HA 3.50 (# 816:25 Unique 2.24, 2.94 A) &rst ixpk= 816, nxpk= 25, iat= -1, 264, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 331, 332, &end # # 17 PHE HB- 17 PHE HA 3.50 (# 817:25 Unique 2.52, 2.78 A) &rst ixpk= 817, nxpk= 25, iat= -1, 264, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 266, 267, &end # # 88 ILE QG2 88 ILE HA 2.80 (# 818:25 Unique 2.48, 3.16 A) &rst ixpk= 818, nxpk= 25, iat= -1,1387, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1=1391,1392,1393, &end # # 34 VAL QG+ 88 ILE HA 3.50 (# 819:25 Unique 2.24, 4.16 A) &rst ixpk= 819, nxpk= 25, iat= -1,1387, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 568, 569, 570, 572, 573, 574, &end # # 88 ILE HG1+ 88 ILE HA 3.50 (# 820:25 Unique 2.66, 2.83 A) &rst ixpk= 820, nxpk= 25, iat= -1,1387, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1395,1396, &end # # 89 VAL QG+ 89 VAL HA 3.50 (# 821:25 Unique 2.42, 3.32 A) &rst ixpk= 821, nxpk= 25, iat= -1,1406, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1410,1411,1412,1414,1415,1416, &end # # 90 TYR HN 89 VAL HA 2.80 (# 822:25 Unique 2.20, 2.25 A) &rst ixpk= 822, nxpk= 25, iat=1420,1406, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 89 VAL HN 89 VAL HA 4.50 (# 823:25 Unique 2.95, 2.97 A) &rst ixpk= 823, nxpk= 25, iat=1404,1406, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 89 VAL HB 89 VAL HA 3.50 (# 824:25 Unique 2.39, 2.78 A) &rst ixpk= 824, nxpk= 25, iat=1408,1406, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 34 VAL QG+ 18 ARG HA 3.50 (# 825:25 Unique 2.29, 3.50 A) &rst ixpk= 825, nxpk= 25, iat= -1, 284, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 568, 569, 570, 572, 573, 574, &end # # 34 VAL QG- 18 ARG HA 3.50 (# 826:25 Unique 2.29, 3.50 A) &rst ixpk= 826, nxpk= 25, iat= -1, 284, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 568, 569, 570, 572, 573, 574, &end # # 0 AMB 25-3:827 18 ARG HA 4.50 (# 827:25 Single Ambig) &rst ixpk= 827, nxpk= 25, iat= -1, 284, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 353, 354, 355, 357, 358, 359,1395,1396, &end # # 89 VAL QG- 89 VAL HA 2.80 (# 828:25 Unique 2.42, 3.32 A) &rst ixpk= 828, nxpk= 25, iat= -1,1406, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1=1410,1411,1412,1414,1415,1416, &end # # 50 GLU HN 50 GLU HA 4.50 (# 829:25 Unique 2.77, 2.79 A) &rst ixpk= 829, nxpk= 25, iat= 808, 810, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 50 GLU HG- 50 GLU HA 3.50 (# 830:25 Unique 2.53, 2.92 A) &rst ixpk= 830, nxpk= 25, iat= -1, 810, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 815, 816, &end # # 50 GLU QB 50 GLU HA 2.80 (# 831:25 Unique 2.39, 2.74 A) &rst ixpk= 831, nxpk= 25, iat= -1, 810, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 812, 813, &end # # 53 LEU HB2 50 GLU HA 3.50 (# 832:25 Unique 2.37, 2.59 A) &rst ixpk= 832, nxpk= 25, iat= 851, 810, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 25-3:833 50 GLU HA 4.50 (# 833:25 Single Ambig) &rst ixpk= 833, nxpk= 25, iat= -1, 810, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 30, 31, 32, 34, 35, 36, 30, 31, 32, 34, 35, 36, &end # # 53 LEU QD- 50 GLU HA 3.50 (# 834:25 Unique 2.46, 4.88 A) &rst ixpk= 834, nxpk= 25, iat= -1, 810, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 856, 857, 858, 860, 861, 862, &end # # 50 GLU HG+ 50 GLU HA 4.50 (# 835:25 Unique 2.53, 2.92 A) &rst ixpk= 835, nxpk= 25, iat= -1, 810, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 815, 816, &end # # 84 HIS HA 31 ALA QB 5.50 (# 836:25 Unique 2.36, 4.50 A) &rst ixpk= 836, nxpk= 25, iat=1315, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 525, 526, 527, &end # # 32 GLY HN 31 ALA QB 3.50 (# 837:25 Unique 2.35, 3.37 A) &rst ixpk= 837, nxpk= 25, iat= 531, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 525, 526, 527, &end # # 31 ALA HN 31 ALA QB 2.80 (# 838:25 Unique 2.54, 3.18 A) &rst ixpk= 838, nxpk= 25, iat= 521, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 525, 526, 527, &end # # 31 ALA HA 31 ALA QB 2.80 (# 839:25 Unique 2.40, 2.65 A) &rst ixpk= 839, nxpk= 25, iat= 523, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 525, 526, 527, &end # # 83 HIS HB2 31 ALA QB 3.50 (# 840:25 Unique 2.18, 3.47 A) &rst ixpk= 840, nxpk= 25, iat=1300, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 525, 526, 527, &end # # 83 HIS HB3 31 ALA QB 4.50 (# 841:25 Unique 2.08, 3.30 A) &rst ixpk= 841, nxpk= 25, iat=1301, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 525, 526, 527, &end # # 49 PRO HD- 30 LEU QD- 3.50 (# 843:25 Unique 2.34, 4.85 A) &rst ixpk= 843, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 795, 796, igr2= 511, 512, 513, 515, 516, 517, &end # # 30 LEU HG 30 LEU QD- 2.80 (# 844:25 Unique 2.38, 2.65 A) &rst ixpk= 844, nxpk= 25, iat= 509, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 511, 512, 513, 515, 516, 517, &end # # 53 LEU QD- 30 LEU QD- 3.50 (# 846:25 Unique 2.31, 5.90 A) &rst ixpk= 846, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 856, 857, 858, 860, 861, 862, igr2= 511, 512, 513, 515, 516, 517, &end # # 19 TYR HN 19 TYR HA 4.50 (# 847:25 Unique 2.86, 2.88 A) &rst ixpk= 847, nxpk= 25, iat= 306, 308, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 58 GLU HG+ 55 SER HA 2.80 (# 848:25 Unique 2.86, 3.40 A) &rst ixpk= 848, nxpk= 25, iat= -1, 885, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 937, 938, &end # # 19 TYR QD 19 TYR HA 4.50 (# 849:25 Unique 2.70, 3.49 A) &rst ixpk= 849, nxpk= 25, iat= -1, 308, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 314, 323, &end # # 19 TYR HB2 19 TYR HA 3.50 (# 850:25 Unique 2.48, 2.69 A) &rst ixpk= 850, nxpk= 25, iat= 310, 308, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 19 TYR HB3 19 TYR HA 5.50 (# 851:25 Unique 2.47, 2.85 A) &rst ixpk= 851, nxpk= 25, iat= 311, 308, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 88 ILE QD1 19 TYR HA 2.80 (# 852:25 Unique 2.17, 3.02 A) &rst ixpk= 852, nxpk= 25, iat= -1, 308, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1=1398,1399,1400, &end # # 20 PHE QD 20 PHE HA 5.50 (# 853:25 Unique 2.77, 3.60 A) &rst ixpk= 853, nxpk= 25, iat= -1, 329, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 335, 343, &end # # 20 PHE HN 20 PHE HA 4.50 (# 854:25 Unique 2.83, 2.84 A) &rst ixpk= 854, nxpk= 25, iat= 327, 329, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 20 PHE HB- 20 PHE HA 3.50 (# 855:25 Unique 2.29, 2.68 A) &rst ixpk= 855, nxpk= 25, iat= -1, 329, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 331, 332, &end # # 4 TYR HB2 46 ALA QB 5.50 (# 856:25 Unique 2.76, 6.25 A) &rst ixpk= 856, nxpk= 25, iat= 61, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 766, 767, 768, &end # # 47 GLU HN 46 ALA QB 3.50 (# 858:25 Unique 2.39, 3.35 A) &rst ixpk= 858, nxpk= 25, iat= 772, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 766, 767, 768, &end # # 46 ALA HN 46 ALA QB 3.50 (# 859:25 Unique 2.79, 3.42 A) &rst ixpk= 859, nxpk= 25, iat= 762, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 766, 767, 768, &end # # 86 PHE HE 46 ALA QB 3.50 (# 860:25 Unique 2.19, 5.24 A) &rst ixpk= 860, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1364,1368, igr2= 766, 767, 768, &end # # 86 PHE QE 46 ALA QB 5.50 (# 861:25 Unique 2.19, 5.24 A) &rst ixpk= 861, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1364,1368, igr2= 766, 767, 768, &end # # 56 PHE QD 46 ALA QB 3.50 (# 862:25 Unique 3.06, 5.23 A) &rst ixpk= 862, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 902, 910, igr2= 766, 767, 768, &end # # 46 ALA HA 46 ALA QB 2.80 (# 863:25 Unique 2.37, 2.66 A) &rst ixpk= 863, nxpk= 25, iat= 764, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 766, 767, 768, &end # # 44 ILE QG2 46 ALA QB 2.80 (# 864:25 Unique 2.42, 4.47 A) &rst ixpk= 864, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 730, 731, 732, igr2= 766, 767, 768, &end # # 30 LEU HB3 46 ALA QB 4.50 (# 865:25 Unique 2.55, 3.88 A) &rst ixpk= 865, nxpk= 25, iat= 507, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 766, 767, 768, &end # # 53 LEU QD+ 46 ALA QB 3.50 (# 866:25 Unique 2.50, 4.98 A) &rst ixpk= 866, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 856, 857, 858, 860, 861, 862, igr2= 766, 767, 768, &end # # 30 LEU QD+ 46 ALA QB 3.50 (# 867:25 Unique 2.41, 5.56 A) &rst ixpk= 867, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 511, 512, 513, 515, 516, 517, igr2= 766, 767, 768, &end # # 30 LEU QD- 46 ALA QB 4.50 (# 868:25 Unique 2.41, 5.56 A) &rst ixpk= 868, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 511, 512, 513, 515, 516, 517, igr2= 766, 767, 768, &end # # 21 VAL HN 21 VAL QG+ 4.50 (# 869:25 Unique 2.23, 3.83 A) &rst ixpk= 869, nxpk= 25, iat= 347, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 353, 354, 355, 357, 358, 359, &end # # 0 AMB 25-3:871 0 AMB 25-1:871 4.50 (# 871:25 Double Ambig) &rst ixpk= 871, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.58, r4= 9.08, igr1= 272, 276, 335, 343, igr2= 353, 354, 355, 357, 358, 359, 353, 354, 355, 357, 358, 359, &end # # 44 ILE HA 21 VAL QG+ 5.50 (# 873:25 Unique 3.84, 5.81 A) &rst ixpk= 873, nxpk= 25, iat= 726, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 353, 354, 355, 357, 358, 359, &end # # 21 VAL HA 21 VAL QG+ 3.50 (# 874:25 Unique 2.41, 3.16 A) &rst ixpk= 874, nxpk= 25, iat= 349, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 353, 354, 355, 357, 358, 359, &end # # 34 VAL HB 21 VAL QG+ 2.80 (# 875:25 Unique 2.34, 4.14 A) &rst ixpk= 875, nxpk= 25, iat= 566, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 353, 354, 355, 357, 358, 359, &end # # 21 VAL HB 21 VAL QG+ 2.80 (# 876:25 Unique 2.42, 2.67 A) &rst ixpk= 876, nxpk= 25, iat= 351, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 353, 354, 355, 357, 358, 359, &end # # 44 ILE HB 21 VAL QG+ 5.50 (# 877:25 Unique 4.40, 5.65 A) &rst ixpk= 877, nxpk= 25, iat= 728, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 353, 354, 355, 357, 358, 359, &end # # 34 VAL QG+ 21 VAL QG+ 2.80 (# 878:25 Unique 2.39, 4.93 A) &rst ixpk= 878, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59, igr1= 568, 569, 570, 572, 573, 574, igr2= 353, 354, 355, 357, 358, 359, &end # # 0 AMB 25-3:879 0 AMB 25-1:879 4.50 (# 879:25 Double Ambig) &rst ixpk= 879, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40, igr1= 734, 735, 730, 731, 732, igr2= 353, 354, 355, 357, 358, 359, 353, 354, 355, 357, 358, 359, &end # # 60 VAL QG2 21 VAL QG+ 3.50 (# 881:25 Unique 2.19, 4.44 A) &rst ixpk= 881, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 965, 966, 967, igr2= 353, 354, 355, 357, 358, 359, &end # # 31 ALA HN 30 LEU QD- 4.50 (# 882:25 Unique 3.31, 4.89 A) &rst ixpk= 882, nxpk= 25, iat= 521, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 511, 512, 513, 515, 516, 517, &end # # 30 LEU HN 30 LEU QD- 4.50 (# 883:25 Unique 2.30, 4.08 A) &rst ixpk= 883, nxpk= 25, iat= 502, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 511, 512, 513, 515, 516, 517, &end # # 30 LEU HA 30 LEU QD- 2.80 (# 884:25 Unique 2.20, 3.62 A) &rst ixpk= 884, nxpk= 25, iat= 504, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 511, 512, 513, 515, 516, 517, &end # # 48 GLY HA- 30 LEU QD- 2.80 (# 885:25 Unique 2.05, 4.40 A) &rst ixpk= 885, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 789, 790, igr2= 511, 512, 513, 515, 516, 517, &end # # 0 AMB 25-3:886 30 LEU QD- 3.50 (# 886:25 Single Ambig) &rst ixpk= 886, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 795, 796, 849, igr2= 511, 512, 513, 515, 516, 517, &end # # 52 ALA QB 30 LEU QD- 2.80 (# 887:25 Unique 2.33, 4.18 A) &rst ixpk= 887, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr1= 841, 842, 843, igr2= 511, 512, 513, 515, 516, 517, &end # # 0 AMB 25-3:888 30 LEU QD- 2.80 (# 888:25 Single Ambig) &rst ixpk= 888, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 854, 506, igr2= 511, 512, 513, 515, 516, 517, &end # # 30 LEU HB3 30 LEU QD- 3.50 (# 889:25 Unique 2.43, 3.35 A) &rst ixpk= 889, nxpk= 25, iat= 507, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 511, 512, 513, 515, 516, 517, &end # # 53 LEU QD+ 30 LEU QD- 2.80 (# 890:25 Unique 2.31, 5.90 A) &rst ixpk= 890, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59, igr1= 856, 857, 858, 860, 861, 862, igr2= 511, 512, 513, 515, 516, 517, &end # # 55 SER HB+ 55 SER HA 2.80 (# 892:25 Unique 2.42, 2.73 A) &rst ixpk= 892, nxpk= 25, iat= -1, 885, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 887, 888, &end # # 55 SER HB- 55 SER HA 2.80 (# 893:25 Unique 2.42, 2.73 A) &rst ixpk= 893, nxpk= 25, iat= -1, 885, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 887, 888, &end # # 58 GLU QB 55 SER HA 3.50 (# 894:25 Unique 2.34, 3.31 A) &rst ixpk= 894, nxpk= 25, iat= -1, 885, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 934, 935, &end # # 55 SER HN 55 SER HA 3.50 (# 895:25 Unique 2.81, 2.81 A) &rst ixpk= 895, nxpk= 25, iat= 883, 885, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 8 VAL HB 42 VAL QG+ 3.50 (# 897:25 Unique 3.44, 4.72 A) &rst ixpk= 897, nxpk= 25, iat= 144, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 699, 700, 701, 703, 704, 705, &end # # 42 VAL HN 42 VAL QG+ 4.50 (# 898:25 Unique 3.12, 4.30 A) &rst ixpk= 898, nxpk= 25, iat= 693, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 699, 700, 701, 703, 704, 705, &end # # 17 PHE QD 42 VAL QG+ 4.50 (# 899:25 Unique 2.16, 5.22 A) &rst ixpk= 899, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 270, 278, igr2= 699, 700, 701, 703, 704, 705, &end # # 36 ASN HA 42 VAL QG+ 3.50 (# 900:25 Unique 2.55, 4.16 A) &rst ixpk= 900, nxpk= 25, iat= 602, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 699, 700, 701, 703, 704, 705, &end # # 42 VAL HA 42 VAL QG+ 2.80 (# 901:25 Unique 2.38, 3.16 A) &rst ixpk= 901, nxpk= 25, iat= 695, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 699, 700, 701, 703, 704, 705, &end # # 13 GLN HG- 42 VAL QG+ 4.50 (# 902:25 Unique 2.75, 5.04 A) &rst ixpk= 902, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 222, 223, igr2= 699, 700, 701, 703, 704, 705, &end # # 42 VAL HB 42 VAL QG+ 2.80 (# 903:25 Unique 2.42, 2.67 A) &rst ixpk= 903, nxpk= 25, iat= 697, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 699, 700, 701, 703, 704, 705, &end # # 12 VAL QG- 42 VAL QG+ 3.50 (# 905:25 Unique 2.30, 5.66 A) &rst ixpk= 905, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 205, 206, 207, 209, 210, 211, igr2= 699, 700, 701, 703, 704, 705, &end # # 12 VAL QG+ 42 VAL QG+ 5.50 (# 906:25 Unique 2.30, 5.66 A) &rst ixpk= 906, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.99, r4=10.49, igr1= 205, 206, 207, 209, 210, 211, igr2= 699, 700, 701, 703, 704, 705, &end # # 43 GLU HN 42 VAL QG+ 4.50 (# 907:25 Unique 2.45, 3.95 A) &rst ixpk= 907, nxpk= 25, iat= 709, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 699, 700, 701, 703, 704, 705, &end # # 13 GLN HG+ 42 VAL QG+ 3.50 (# 908:25 Unique 2.75, 5.04 A) &rst ixpk= 908, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 222, 223, igr2= 699, 700, 701, 703, 704, 705, &end # # 15 VAL QG- 12 VAL HA 2.80 (# 909:25 Unique 2.42, 4.34 A) &rst ixpk= 909, nxpk= 25, iat= -1, 201, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 245, 246, 247, 249, 250, 251, &end # # 12 VAL QG+ 12 VAL HA 2.80 (# 910:25 Unique 2.37, 3.52 A) &rst ixpk= 910, nxpk= 25, iat= -1, 201, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 205, 206, 207, 209, 210, 211, &end # # 13 GLN HN 12 VAL HA 4.50 (# 911:25 Unique 3.18, 3.23 A) &rst ixpk= 911, nxpk= 25, iat= 215, 201, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 12 VAL HN 12 VAL HA 4.50 (# 912:25 Unique 2.97, 2.98 A) &rst ixpk= 912, nxpk= 25, iat= 199, 201, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 12 VAL HB 12 VAL HA 2.80 (# 913:25 Unique 2.45, 2.46 A) &rst ixpk= 913, nxpk= 25, iat= 203, 201, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 12 VAL QG- 12 VAL HA 3.50 (# 914:25 Unique 2.37, 3.52 A) &rst ixpk= 914, nxpk= 25, iat= -1, 201, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 205, 206, 207, 209, 210, 211, &end # # 56 PHE HB3 56 PHE HA 4.50 (# 915:25 Unique 3.01, 3.03 A) &rst ixpk= 915, nxpk= 25, iat= 899, 896, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 59 ALA QB 56 PHE HA 3.50 (# 916:25 Unique 2.65, 3.65 A) &rst ixpk= 916, nxpk= 25, iat= -1, 896, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 949, 950, 951, &end # # 56 PHE QD 56 PHE HA 4.50 (# 917:25 Unique 2.23, 3.51 A) &rst ixpk= 917, nxpk= 25, iat= -1, 896, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 902, 910, &end # # 56 PHE HB2 56 PHE HA 3.50 (# 918:25 Unique 2.36, 2.47 A) &rst ixpk= 918, nxpk= 25, iat= 898, 896, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 60 VAL HN 60 VAL QG1 4.50 (# 920:25 Unique 4.30, 4.52 A) &rst ixpk= 920, nxpk= 25, iat= 955, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 961, 962, 963, &end # # 17 PHE QD 60 VAL QG1 5.50 (# 921:25 Unique 4.78, 6.54 A) &rst ixpk= 921, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 270, 278, igr2= 961, 962, 963, &end # # 17 PHE HZ 60 VAL QG1 4.50 (# 922:25 Unique 2.22, 2.99 A) &rst ixpk= 922, nxpk= 25, iat= 274, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 961, 962, 963, &end # # 60 VAL HA 60 VAL QG1 3.50 (# 924:25 Unique 2.70, 3.32 A) &rst ixpk= 924, nxpk= 25, iat= 957, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 961, 962, 963, &end # # 60 VAL HB 60 VAL QG1 2.80 (# 925:25 Unique 2.41, 2.65 A) &rst ixpk= 925, nxpk= 25, iat= 959, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 961, 962, 963, &end # # 0 AMB 25-3:926 60 VAL QG1 3.50 (# 926:25 Single Ambig) &rst ixpk= 926, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, igr1= 734, 735, 730, 731, 732, igr2= 961, 962, 963, &end # # 8 VAL QG+ 60 VAL QG1 5.50 (# 927:25 Unique 2.36, 3.93 A) &rst ixpk= 927, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40, igr1= 146, 147, 148, 150, 151, 152, igr2= 961, 962, 963, &end # # 0 AMB 25-3:928 60 VAL QG1 4.50 (# 928:25 Single Ambig) &rst ixpk= 928, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.79, r4= 8.29, igr1= 737, 738, 739, 146, 147, 148, 150, 151, 152, igr2= 961, 962, 963, &end # # 61 LYS HN 60 VAL QG1 4.50 (# 930:25 Unique 3.28, 4.21 A) &rst ixpk= 930, nxpk= 25, iat= 971, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 961, 962, 963, &end # # 11 ARG HN 12 VAL QG+ 4.50 (# 931:25 Unique 3.37, 5.06 A) &rst ixpk= 931, nxpk= 25, iat= 175, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 205, 206, 207, 209, 210, 211, &end # # 60 VAL HN 60 VAL QG2 2.80 (# 933:25 Unique 2.36, 3.26 A) &rst ixpk= 933, nxpk= 25, iat= 955, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 965, 966, 967, &end # # 60 VAL HA 60 VAL QG2 2.80 (# 935:25 Unique 2.50, 3.03 A) &rst ixpk= 935, nxpk= 25, iat= 957, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 965, 966, 967, &end # # 57 VAL HA 60 VAL QG2 3.50 (# 936:25 Unique 2.76, 3.52 A) &rst ixpk= 936, nxpk= 25, iat= 916, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 965, 966, 967, &end # # 60 VAL HB 60 VAL QG2 2.80 (# 937:25 Unique 2.38, 2.67 A) &rst ixpk= 937, nxpk= 25, iat= 959, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 965, 966, 967, &end # # 59 ALA QB 60 VAL QG2 4.50 (# 938:25 Unique 3.52, 5.69 A) &rst ixpk= 938, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 949, 950, 951, igr2= 965, 966, 967, &end # # 0 AMB 25-3:939 60 VAL QG2 3.50 (# 939:25 Single Ambig) &rst ixpk= 939, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.06, r4= 6.56, igr1= 146, 147, 148, 150, 151, 152, 115, 116, 117, igr2= 965, 966, 967, &end # # 44 ILE QD1 60 VAL QG2 2.80 (# 940:25 Unique 2.46, 3.90 A) &rst ixpk= 940, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 737, 738, 739, igr2= 965, 966, 967, &end # # 91 SER QB 91 SER HA 3.50 (# 942:25 Unique 2.40, 2.73 A) &rst ixpk= 942, nxpk= 25, iat= -1,1443, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1445,1446, &end # # 68 LYS QE 70 THR QG2 4.50 (# 943:25 Unique 2.38, 4.46 A) &rst ixpk= 943, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1083,1084, igr2=1114,1115,1116, &end # # 0 AMB 25-3:945 0 AMB 25-1:945 3.50 (# 945:25 Double Ambig) &rst ixpk= 945, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 170, 171, 266, 267, igr2=1114,1115,1116, 699, 700, 701, 703, 704, 705, &end # # 10 GLY HA+ 12 VAL QG+ 5.50 (# 946:25 Unique 2.80, 4.97 A) &rst ixpk= 946, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 170, 171, igr2= 205, 206, 207, 209, 210, 211, &end # # 0 AMB 25-3:947 0 AMB 25-1:947 2.80 (# 947:25 Double Ambig) &rst ixpk= 947, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1= 201,1094, igr2= 205, 206, 207, 209, 210, 211, 205, 206, 207, 209, 210, 211, &end # # 67 SER QB 12 VAL QG+ 4.50 (# 948:25 Unique 2.76, 6.01 A) &rst ixpk= 948, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1=1063,1064, igr2= 205, 206, 207, 209, 210, 211, &end # # 12 VAL HB 12 VAL QG+ 2.80 (# 949:25 Unique 2.38, 2.65 A) &rst ixpk= 949, nxpk= 25, iat= 203, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 205, 206, 207, 209, 210, 211, &end # # 8 VAL QG+ 12 VAL QG+ 2.80 (# 950:25 Unique 2.30, 5.58 A) &rst ixpk= 950, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59, igr1= 146, 147, 148, 150, 151, 152, igr2= 205, 206, 207, 209, 210, 211, &end # # 0 AMB 25-3:951 0 AMB 25-1:951 2.80 (# 951:25 Double Ambig) &rst ixpk= 951, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.34, r4= 7.84, igr1= 146, 147, 148, 150, 151, 152,1098,1099,1100,1102, 1103,1104,1098,1099,1100,1102,1103,1104, igr2= 205, 206, 207, 209, 210, 211, 205, 206, 207, 209, 210, 211, 205, 206, 207, 209, 210, 211, &end # # 61 LYS HN 60 VAL QG2 5.50 (# 954:25 Unique 4.60, 4.97 A) &rst ixpk= 954, nxpk= 25, iat= 971, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 965, 966, 967, &end # # 56 PHE QD 60 VAL QG2 5.50 (# 955:25 Unique 2.39, 4.71 A) &rst ixpk= 955, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 902, 910, igr2= 965, 966, 967, &end # # 44 ILE QG2 60 VAL QG2 4.50 (# 956:25 Unique 3.53, 5.25 A) &rst ixpk= 956, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 730, 731, 732, igr2= 965, 966, 967, &end # # 91 SER HN 91 SER HA 4.50 (# 957:25 Unique 2.72, 2.77 A) &rst ixpk= 957, nxpk= 25, iat=1441,1443, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 54 GLN HN 54 GLN HA 3.50 (# 958:25 Unique 2.80, 2.81 A) &rst ixpk= 958, nxpk= 25, iat= 866, 868, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 54 GLN HG- 54 GLN HA 3.50 (# 960:25 Unique 2.65, 3.27 A) &rst ixpk= 960, nxpk= 25, iat= -1, 868, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 873, 874, &end # # 54 GLN HB3 54 GLN HA 2.80 (# 961:25 Unique 2.64, 2.66 A) &rst ixpk= 961, nxpk= 25, iat= 871, 868, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 54 GLN HB2 54 GLN HA 3.50 (# 962:25 Unique 3.01, 3.03 A) &rst ixpk= 962, nxpk= 25, iat= 870, 868, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 57 VAL QG+ 54 GLN HA 4.50 (# 963:25 Unique 2.19, 4.53 A) &rst ixpk= 963, nxpk= 25, iat= -1, 868, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 920, 921, 922, 924, 925, 926, &end # # 10 GLY HA+ 70 THR QG2 3.50 (# 967:25 Unique 2.59, 3.65 A) &rst ixpk= 967, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 170, 171, igr2=1114,1115,1116, &end # # 70 THR HA 70 THR QG2 2.80 (# 968:25 Unique 2.43, 3.10 A) &rst ixpk= 968, nxpk= 25, iat=1110, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2=1114,1115,1116, &end # # 70 THR HB 70 THR QG2 2.80 (# 970:25 Unique 2.43, 2.67 A) &rst ixpk= 970, nxpk= 25, iat=1112, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2=1114,1115,1116, &end # # 57 VAL HA 57 VAL QG- 2.80 (# 972:25 Unique 2.42, 3.43 A) &rst ixpk= 972, nxpk= 25, iat= 916, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 920, 921, 922, 924, 925, 926, &end # # 0 AMB 25-3:973 57 VAL QG- 2.80 (# 973:25 Single Ambig) &rst ixpk= 973, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr1= 918, 937, 938, igr2= 920, 921, 922, 924, 925, 926, &end # # 0 AMB 25-3:974 0 AMB 25-1:974 5.50 (# 974:25 Double Ambig) &rst ixpk= 974, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.99, r4=10.49, igr1=1063,1064, 932, igr2=1098,1099,1100,1102,1103,1104, 920, 921, 922, 924, 925, 926, &end # # 7 ILE HA 8 VAL QG- 3.50 (# 976:25 Unique 3.27, 5.42 A) &rst ixpk= 976, nxpk= 25, iat= 123, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 146, 147, 148, 150, 151, 152, &end # # 0 AMB 25-3:977 0 AMB 25-1:977 2.80 (# 977:25 Double Ambig) &rst ixpk= 977, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.71, r4= 6.21, igr1= 959, 975, 976, 697, igr2= 920, 921, 922, 924, 925, 926,1098,1099,1100,1102, 1103,1104, 146, 147, 148, 150, 151, 152, &end # # 0 AMB 25-3:978 8 VAL QG- 2.80 (# 978:25 Single Ambig) &rst ixpk= 978, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.86, r4= 6.36, igr1= 699, 700, 701, 703, 704, 705, 699, 700, 701, 703, 704, 705, 734, 735, igr2= 146, 147, 148, 150, 151, 152, &end # # 8 VAL HN 8 VAL QG- 3.50 (# 979:25 Unique 2.70, 4.15 A) &rst ixpk= 979, nxpk= 25, iat= 140, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 146, 147, 148, 150, 151, 152, &end # # 8 VAL HA 8 VAL QG- 3.50 (# 980:25 Unique 2.39, 3.19 A) &rst ixpk= 980, nxpk= 25, iat= 142, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 146, 147, 148, 150, 151, 152, &end # # 74 VAL HN 74 VAL QG- 3.50 (# 981:25 Unique 2.90, 4.24 A) &rst ixpk= 981, nxpk= 25, iat=1164, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2=1170,1171,1172,1174,1175,1176, &end # # 74 VAL HA 74 VAL QG- 3.50 (# 982:25 Unique 2.55, 3.22 A) &rst ixpk= 982, nxpk= 25, iat=1166, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2=1170,1171,1172,1174,1175,1176, &end # # 74 VAL HB 74 VAL QG- 2.80 (# 983:25 Unique 2.35, 2.65 A) &rst ixpk= 983, nxpk= 25, iat=1168, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2=1170,1171,1172,1174,1175,1176, &end # # 6 ILE HG1+ 74 VAL QG- 4.50 (# 984:25 Unique 4.18, 5.55 A) &rst ixpk= 984, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 112, 113, igr2=1170,1171,1172,1174,1175,1176, &end # # 57 VAL QG+ 74 VAL QG- 5.50 (# 986:25 Unique 2.48, 5.26 A) &rst ixpk= 986, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.99, r4=10.49, igr1= 920, 921, 922, 924, 925, 926, igr2=1170,1171,1172,1174,1175,1176, &end # # 6 ILE QD1 74 VAL QG- 3.50 (# 987:25 Unique 2.18, 3.53 A) &rst ixpk= 987, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 115, 116, 117, igr2=1170,1171,1172,1174,1175,1176, &end # # 58 GLU HG- 58 GLU HA 3.50 (# 989:25 Unique 2.46, 3.20 A) &rst ixpk= 989, nxpk= 25, iat= -1, 932, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 937, 938, &end # # 58 GLU HN 58 GLU HA 3.50 (# 990:25 Unique 2.81, 2.82 A) &rst ixpk= 990, nxpk= 25, iat= 930, 932, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 58 GLU QB 58 GLU HA 2.80 (# 991:25 Unique 2.45, 2.78 A) &rst ixpk= 991, nxpk= 25, iat= -1, 932, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 934, 935, &end # # 61 LYS QD 58 GLU HA 3.50 (# 993:25 Unique 2.73, 3.59 A) &rst ixpk= 993, nxpk= 25, iat= -1, 932, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 981, 982, &end # # 61 LYS HN 61 LYS HA 3.50 (# 994:25 Unique 2.82, 2.83 A) &rst ixpk= 994, nxpk= 25, iat= 971, 973, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 61 LYS HB+ 61 LYS HA 2.80 (# 995:25 Unique 2.19, 2.53 A) &rst ixpk= 995, nxpk= 25, iat= -1, 973, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 975, 976, &end # # 61 LYS HG- 61 LYS HA 4.50 (# 996:25 Unique 3.02, 3.47 A) &rst ixpk= 996, nxpk= 25, iat= -1, 973, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 978, 979, &end # # 72 ILE QD1 61 LYS HA 3.50 (# 997:25 Unique 2.72, 3.53 A) &rst ixpk= 997, nxpk= 25, iat= -1, 973, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1147,1148,1149, &end # # 0 AMB 25-3:998 61 LYS HA 2.80 (# 998:25 Single Ambig) &rst ixpk= 998, nxpk= 25, iat= -1, 973, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1=1098,1099,1100,1102,1103,1104,1098,1099,1100,1102, 1103,1104, &end # # 22 GLN QG 22 GLN HA 3.50 (# 1000:25 Unique 2.63, 3.18 A) &rst ixpk= 1000, nxpk= 25, iat= -1, 365, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 370, 371, &end # # 22 GLN HB3 22 GLN HA 4.50 (# 1001:25 Unique 3.02, 3.02 A) &rst ixpk= 1001, nxpk= 25, iat= 368, 365, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 25 ALA QB 22 GLN HA 3.50 (# 1002:25 Unique 2.56, 3.43 A) &rst ixpk= 1002, nxpk= 25, iat= -1, 365, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 416, 417, 418, &end # # 76 GLU HN 75 THR QG2 2.80 (# 1004:25 Unique 2.16, 3.07 A) &rst ixpk= 1004, nxpk= 25, iat=1194, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2=1186,1187,1188, &end # # 75 THR HA 75 THR QG2 2.80 (# 1005:25 Unique 2.44, 3.03 A) &rst ixpk= 1005, nxpk= 25, iat=1182, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2=1186,1187,1188, &end # # 75 THR HB 75 THR QG2 2.80 (# 1006:25 Unique 2.44, 2.66 A) &rst ixpk= 1006, nxpk= 25, iat=1184, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2=1186,1187,1188, &end # # 17 PHE QD 42 VAL QG- 4.50 (# 1010:25 Unique 2.16, 5.22 A) &rst ixpk= 1010, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 270, 278, igr2= 699, 700, 701, 703, 704, 705, &end # # 8 VAL HB 42 VAL QG- 3.50 (# 1011:25 Unique 3.44, 4.72 A) &rst ixpk= 1011, nxpk= 25, iat= 144, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 699, 700, 701, 703, 704, 705, &end # # 0 AMB 25-3:1012 42 VAL QG- 4.50 (# 1012:25 Single Ambig) &rst ixpk= 1012, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 728, 673, 674, 106, igr2= 699, 700, 701, 703, 704, 705, &end # # 42 VAL HB 42 VAL QG- 2.80 (# 1013:25 Unique 2.42, 2.67 A) &rst ixpk= 1013, nxpk= 25, iat= 697, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 699, 700, 701, 703, 704, 705, &end # # 0 AMB 25-3:1014 42 VAL QG- 2.80 (# 1014:25 Single Ambig) &rst ixpk= 1014, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.44, r4= 5.94, igr1= 737, 738, 739, 146, 147, 148, 150, 151, 152, igr2= 699, 700, 701, 703, 704, 705, &end # # 17 PHE HZ 42 VAL QG- 4.50 (# 1015:25 Unique 4.91, 6.23 A) &rst ixpk= 1015, nxpk= 25, iat= 274, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 699, 700, 701, 703, 704, 705, &end # # 42 VAL HA 42 VAL QG- 2.80 (# 1016:25 Unique 2.38, 3.16 A) &rst ixpk= 1016, nxpk= 25, iat= 695, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 699, 700, 701, 703, 704, 705, &end # # 71 ASP HN 69 VAL QG+ 3.50 (# 1020:25 Unique 2.49, 4.46 A) &rst ixpk= 1020, nxpk= 25, iat=1122, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2=1098,1099,1100,1102,1103,1104, &end # # 0 AMB 25-3:1021 8 VAL QG- 3.50 (# 1021:25 Single Ambig) &rst ixpk= 1021, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1=1136, 158, igr2= 146, 147, 148, 150, 151, 152, &end # # 61 LYS HA 69 VAL QG+ 2.80 (# 1022:25 Unique 2.16, 3.70 A) &rst ixpk= 1022, nxpk= 25, iat= 973, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2=1098,1099,1100,1102,1103,1104, &end # # 69 VAL HB 0 AMB 25-1:1023 2.80 (# 1023:25 Single Ambig) &rst ixpk= 1023, nxpk= 25, iat=1096, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr2=1098,1099,1100,1102,1103,1104,1098,1099,1100,1102, 1103,1104, 146, 147, 148, 150, 151, 152, &end # # 0 AMB 25-3:1024 0 AMB 25-1:1024 2.80 (# 1024:25 Double Ambig) &rst ixpk= 1024, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59, igr1=1138, 981, 982, igr2=1098,1099,1100,1102,1103,1104, 920, 921, 922, 924, 925, 926, &end # # 61 LYS HG- 57 VAL QG- 2.80 (# 1025:25 Unique 2.69, 5.21 A) &rst ixpk= 1025, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 978, 979, igr2= 920, 921, 922, 924, 925, 926, &end # # 70 THR HN 0 AMB 25-1:1027 3.50 (# 1027:25 Single Ambig) &rst ixpk= 1027, nxpk= 25, iat=1108, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr2=1098,1099,1100,1102,1103,1104,1098,1099,1100,1102, 1103,1104, &end # # 0 AMB 25-3:1028 57 VAL QG- 3.50 (# 1028:25 Single Ambig) &rst ixpk= 1028, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 930, 878, 879, igr2= 920, 921, 922, 924, 925, 926, &end # # 27 LYS HN 27 LYS HA 3.50 (# 1030:25 Unique 2.72, 2.75 A) &rst ixpk= 1030, nxpk= 25, iat= 434, 436, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 27 LYS QB 27 LYS HA 2.80 (# 1031:25 Unique 2.32, 2.61 A) &rst ixpk= 1031, nxpk= 25, iat= -1, 436, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 438, 439, &end # # 89 VAL HN 34 VAL QG+ 4.50 (# 1034:25 Unique 3.38, 5.08 A) &rst ixpk= 1034, nxpk= 25, iat=1404, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 568, 569, 570, 572, 573, 574, &end # # 18 ARG HB- 34 VAL QG+ 3.50 (# 1035:25 Unique 2.58, 4.56 A) &rst ixpk= 1035, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 286, 287, igr2= 568, 569, 570, 572, 573, 574, &end # # 44 ILE QD1 34 VAL QG+ 4.50 (# 1036:25 Unique 3.89, 6.47 A) &rst ixpk= 1036, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 737, 738, 739, igr2= 568, 569, 570, 572, 573, 574, &end # # 34 VAL HN 34 VAL QG+ 3.50 (# 1037:25 Unique 2.26, 3.99 A) &rst ixpk= 1037, nxpk= 25, iat= 562, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 568, 569, 570, 572, 573, 574, &end # # 86 PHE QE 34 VAL QG+ 3.50 (# 1038:25 Unique 2.21, 5.34 A) &rst ixpk= 1038, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1=1364,1368, igr2= 568, 569, 570, 572, 573, 574, &end # # 34 VAL HA 34 VAL QG+ 4.50 (# 1039:25 Unique 2.41, 3.55 A) &rst ixpk= 1039, nxpk= 25, iat= 564, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 568, 569, 570, 572, 573, 574, &end # # 88 ILE HA 34 VAL QG+ 3.50 (# 1040:25 Unique 2.24, 4.16 A) &rst ixpk= 1040, nxpk= 25, iat=1387, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 568, 569, 570, 572, 573, 574, &end # # 18 ARG HA 34 VAL QG+ 4.50 (# 1041:25 Unique 2.29, 3.50 A) &rst ixpk= 1041, nxpk= 25, iat= 284, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 568, 569, 570, 572, 573, 574, &end # # 0 AMB 25-3:1042 0 AMB 25-1:1042 2.80 (# 1042:25 Double Ambig) &rst ixpk= 1042, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59, igr1= 566, 286, 287, igr2= 568, 569, 570, 572, 573, 574, 568, 569, 570, 572, 573, 574, &end # # 21 VAL HB 34 VAL QG+ 3.50 (# 1043:25 Unique 2.40, 3.78 A) &rst ixpk= 1043, nxpk= 25, iat= 351, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 568, 569, 570, 572, 573, 574, &end # # 88 ILE HG1- 34 VAL QG+ 3.50 (# 1044:25 Unique 2.63, 4.66 A) &rst ixpk= 1044, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1=1395,1396, igr2= 568, 569, 570, 572, 573, 574, &end # # 18 ARG HG+ 34 VAL QG+ 3.50 (# 1045:25 Unique 2.14, 4.24 A) &rst ixpk= 1045, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 289, 290, igr2= 568, 569, 570, 572, 573, 574, &end # # 0 AMB 25-3:1047 0 AMB 25-1:1047 5.50 (# 1047:25 Double Ambig) &rst ixpk= 1047, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3=11.77, r4=12.27, igr1= 353, 354, 355, 357, 358, 359,1395,1396, igr2= 568, 569, 570, 572, 573, 574, 568, 569, 570, 572, 573, 574, &end # # 88 ILE QG2 34 VAL QG+ 3.50 (# 1048:25 Unique 2.52, 5.44 A) &rst ixpk= 1048, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1391,1392,1393, igr2= 568, 569, 570, 572, 573, 574, &end # # 69 VAL HN 69 VAL QG- 4.50 (# 1049:25 Unique 1.80, 3.68 A) &rst ixpk= 1049, nxpk= 25, iat=1092, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2=1098,1099,1100,1102,1103,1104, &end # # 17 PHE HZ 0 AMB 25-1:1050 2.80 (# 1050:25 Single Ambig) &rst ixpk= 1050, nxpk= 25, iat= 274, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr2=1098,1099,1100,1102,1103,1104,1098,1099,1100,1102, 1103,1104, &end # # 68 LYS HA 69 VAL QG- 5.50 (# 1051:25 Unique 3.74, 5.74 A) &rst ixpk= 1051, nxpk= 25, iat=1072, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2=1098,1099,1100,1102,1103,1104, &end # # 69 VAL HA 69 VAL QG- 3.50 (# 1052:25 Unique 2.43, 3.31 A) &rst ixpk= 1052, nxpk= 25, iat=1094, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2=1098,1099,1100,1102,1103,1104, &end # # 63 GLY HA- 69 VAL QG- 5.50 (# 1053:25 Unique 3.25, 6.25 A) &rst ixpk= 1053, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1=1009,1010, igr2=1098,1099,1100,1102,1103,1104, &end # # 12 VAL QG+ 69 VAL QG- 2.80 (# 1054:25 Unique 2.40, 6.11 A) &rst ixpk= 1054, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59, igr1= 205, 206, 207, 209, 210, 211, igr2=1098,1099,1100,1102,1103,1104, &end # # 15 VAL HA 15 VAL QG+ 2.80 (# 1056:25 Unique 2.34, 3.49 A) &rst ixpk= 1056, nxpk= 25, iat= 241, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 245, 246, 247, 249, 250, 251, &end # # 66 PHE HB+ 15 VAL QG+ 4.50 (# 1057:25 Unique 2.65, 4.60 A) &rst ixpk= 1057, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1=1043,1044, igr2= 245, 246, 247, 249, 250, 251, &end # # 15 VAL HB 15 VAL QG+ 2.80 (# 1058:25 Unique 2.37, 2.65 A) &rst ixpk= 1058, nxpk= 25, iat= 243, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 245, 246, 247, 249, 250, 251, &end # # 11 ARG HG+ 15 VAL QG+ 3.50 (# 1059:25 Unique 2.29, 3.82 A) &rst ixpk= 1059, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 182, 183, igr2= 245, 246, 247, 249, 250, 251, &end # # 90 TYR HN 89 VAL QG+ 3.50 (# 1061:25 Unique 2.88, 4.43 A) &rst ixpk= 1061, nxpk= 25, iat=1420, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2=1410,1411,1412,1414,1415,1416, &end # # 91 SER HN 89 VAL QG+ 4.50 (# 1062:25 Unique 1.96, 4.57 A) &rst ixpk= 1062, nxpk= 25, iat=1441, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2=1410,1411,1412,1414,1415,1416, &end # # 89 VAL HA 89 VAL QG+ 2.80 (# 1063:25 Unique 2.42, 3.32 A) &rst ixpk= 1063, nxpk= 25, iat=1406, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2=1410,1411,1412,1414,1415,1416, &end # # 91 SER HN 90 TYR HA 4.50 (# 1066:25 Unique 3.48, 3.51 A) &rst ixpk= 1066, nxpk= 25, iat=1441,1422, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 90 TYR QD 90 TYR HA 4.50 (# 1067:25 Unique 2.48, 3.54 A) &rst ixpk= 1067, nxpk= 25, iat= -1,1422, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1428,1437, &end # # 90 TYR HB2 90 TYR HA 4.50 (# 1068:25 Unique 2.48, 2.50 A) &rst ixpk= 1068, nxpk= 25, iat=1424,1422, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 90 TYR HB3 90 TYR HA 4.50 (# 1069:25 Unique 2.31, 2.97 A) &rst ixpk= 1069, nxpk= 25, iat=1425,1422, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 90 TYR HN 90 TYR HA 4.50 (# 1070:25 Unique 2.80, 2.82 A) &rst ixpk= 1070, nxpk= 25, iat=1420,1422, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 23 MET HN 23 MET HA 3.50 (# 1071:25 Unique 2.86, 2.87 A) &rst ixpk= 1071, nxpk= 25, iat= 380, 382, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 23 MET HB3 23 MET HA 4.50 (# 1072:25 Unique 2.49, 2.51 A) &rst ixpk= 1072, nxpk= 25, iat= 385, 382, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 23 MET HB2 23 MET HA 4.50 (# 1073:25 Unique 3.06, 3.06 A) &rst ixpk= 1073, nxpk= 25, iat= 384, 382, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 23 MET HG+ 23 MET HA 4.50 (# 1074:25 Unique 2.42, 2.86 A) &rst ixpk= 1074, nxpk= 25, iat= -1, 382, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 387, 388, &end # # 23 MET HG- 23 MET HA 4.50 (# 1075:25 Unique 2.42, 2.86 A) &rst ixpk= 1075, nxpk= 25, iat= -1, 382, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 387, 388, &end # # 26 ASP HB2 23 MET HA 2.80 (# 1076:25 Unique 2.83, 2.86 A) &rst ixpk= 1076, nxpk= 25, iat= 426, 382, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 4 TYR HB2 74 VAL QG+ 5.50 (# 1081:25 Unique 2.75, 5.01 A) &rst ixpk= 1081, nxpk= 25, iat= 61, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2=1170,1171,1172,1174,1175,1176, &end # # 74 VAL HB 74 VAL QG+ 2.80 (# 1082:25 Unique 2.35, 2.65 A) &rst ixpk= 1082, nxpk= 25, iat=1168, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2=1170,1171,1172,1174,1175,1176, &end # # 6 ILE HG1+ 74 VAL QG+ 4.50 (# 1083:25 Unique 4.18, 5.55 A) &rst ixpk= 1083, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 112, 113, igr2=1170,1171,1172,1174,1175,1176, &end # # 6 ILE QD1 74 VAL QG+ 3.50 (# 1084:25 Unique 2.18, 3.53 A) &rst ixpk= 1084, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 115, 116, 117, igr2=1170,1171,1172,1174,1175,1176, &end # # 89 VAL HN 89 VAL QG- 3.50 (# 1088:25 Unique 2.37, 3.78 A) &rst ixpk= 1088, nxpk= 25, iat=1404, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2=1410,1411,1412,1414,1415,1416, &end # # 89 VAL HA 89 VAL QG- 2.80 (# 1089:25 Unique 2.42, 3.32 A) &rst ixpk= 1089, nxpk= 25, iat=1406, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2=1410,1411,1412,1414,1415,1416, &end # # 33 TRP HB+ 89 VAL QG- 4.50 (# 1090:25 Unique 2.23, 4.92 A) &rst ixpk= 1090, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 542, 543, igr2=1410,1411,1412,1414,1415,1416, &end # # 35 LYS HB2 89 VAL QG- 3.50 (# 1091:25 Unique 2.59, 4.59 A) &rst ixpk= 1091, nxpk= 25, iat= 582, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2=1410,1411,1412,1414,1415,1416, &end # # 35 LYS HB3 89 VAL QG- 3.50 (# 1092:25 Unique 2.27, 3.79 A) &rst ixpk= 1092, nxpk= 25, iat= 583, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2=1410,1411,1412,1414,1415,1416, &end # # 34 VAL HN 89 VAL QG- 4.50 (# 1093:25 Unique 3.27, 5.49 A) &rst ixpk= 1093, nxpk= 25, iat= 562, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2=1410,1411,1412,1414,1415,1416, &end # # 33 TRP HZ2 89 VAL QG- 5.50 (# 1094:25 Unique 6.30, 8.31 A) &rst ixpk= 1094, nxpk= 25, iat= 551, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2=1410,1411,1412,1414,1415,1416, &end # # 33 TRP HB- 89 VAL QG- 2.80 (# 1095:25 Unique 2.23, 4.92 A) &rst ixpk= 1095, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 542, 543, igr2=1410,1411,1412,1414,1415,1416, &end # # 89 VAL HB 89 VAL QG- 2.80 (# 1096:25 Unique 2.41, 2.66 A) &rst ixpk= 1096, nxpk= 25, iat=1408, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2=1410,1411,1412,1414,1415,1416, &end # # 35 LYS HD+ 89 VAL QG- 4.50 (# 1097:25 Unique 2.98, 5.36 A) &rst ixpk= 1097, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 588, 589, igr2=1410,1411,1412,1414,1415,1416, &end # # 88 ILE QG2 89 VAL QG- 4.50 (# 1099:25 Unique 5.21, 6.82 A) &rst ixpk= 1099, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1=1391,1392,1393, igr2=1410,1411,1412,1414,1415,1416, &end # # 75 THR HN 74 VAL QG+ 3.50 (# 1101:25 Unique 2.60, 4.07 A) &rst ixpk= 1101, nxpk= 25, iat=1180, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2=1170,1171,1172,1174,1175,1176, &end # # 74 VAL HA 74 VAL QG+ 2.80 (# 1103:25 Unique 2.55, 3.22 A) &rst ixpk= 1103, nxpk= 25, iat=1166, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2=1170,1171,1172,1174,1175,1176, &end # # 4 TYR QD 74 VAL QG+ 3.50 (# 1104:25 Unique 3.86, 6.27 A) &rst ixpk= 1104, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 65, 74, igr2=1170,1171,1172,1174,1175,1176, &end # # 4 TYR HB3 74 VAL QG+ 3.50 (# 1105:25 Unique 3.39, 5.58 A) &rst ixpk= 1105, nxpk= 25, iat= 62, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2=1170,1171,1172,1174,1175,1176, &end # # 57 VAL QG- 74 VAL QG+ 5.50 (# 1107:25 Unique 2.48, 5.26 A) &rst ixpk= 1107, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.99, r4=10.49, igr1= 920, 921, 922, 924, 925, 926, igr2=1170,1171,1172,1174,1175,1176, &end # # 24 GLU HB3 24 GLU HA 3.50 (# 1109:25 Unique 2.49, 2.52 A) &rst ixpk= 1109, nxpk= 25, iat= 402, 399, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 24 GLU HN 24 GLU HA 3.50 (# 1110:25 Unique 2.88, 2.90 A) &rst ixpk= 1110, nxpk= 25, iat= 397, 399, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 27 LYS QB 24 GLU HA 4.50 (# 1111:25 Unique 2.30, 2.90 A) &rst ixpk= 1111, nxpk= 25, iat= -1, 399, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 438, 439, &end # # 27 LYS QD 24 GLU HA 5.50 (# 1112:25 Unique 4.49, 5.02 A) &rst ixpk= 1112, nxpk= 25, iat= -1, 399, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 444, 445, &end # # 24 GLU HB2 24 GLU HA 3.50 (# 1113:25 Unique 3.03, 3.04 A) &rst ixpk= 1113, nxpk= 25, iat= 401, 399, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 53 LEU HN 53 LEU HA 4.50 (# 1114:25 Unique 2.84, 2.86 A) &rst ixpk= 1114, nxpk= 25, iat= 847, 849, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 53 LEU QD+ 53 LEU HA 2.80 (# 1116:25 Unique 2.14, 3.80 A) &rst ixpk= 1116, nxpk= 25, iat= -1, 849, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 856, 857, 858, 860, 861, 862, &end # # 56 PHE HB3 53 LEU HA 3.50 (# 1118:25 Unique 2.13, 2.39 A) &rst ixpk= 1118, nxpk= 25, iat= 899, 849, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 53 LEU HB3 53 LEU HA 3.50 (# 1119:25 Unique 2.53, 2.55 A) &rst ixpk= 1119, nxpk= 25, iat= 852, 849, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 30 LEU QD+ 53 LEU HA 3.50 (# 1120:25 Unique 2.76, 4.77 A) &rst ixpk= 1120, nxpk= 25, iat= -1, 849, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 511, 512, 513, 515, 516, 517, &end # # 26 ASP HB2 26 ASP HA 2.80 (# 1125:25 Unique 2.53, 2.55 A) &rst ixpk= 1125, nxpk= 25, iat= 426, 424, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 26 ASP HN 26 ASP HA 3.50 (# 1126:25 Unique 2.78, 2.79 A) &rst ixpk= 1126, nxpk= 25, iat= 422, 424, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 29 LYS HN 26 ASP HA 3.50 (# 1127:25 Unique 2.88, 3.10 A) &rst ixpk= 1127, nxpk= 25, iat= 480, 424, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 80 LEU HN 79 SER HA 2.80 (# 1128:25 Unique 2.15, 2.26 A) &rst ixpk= 1128, nxpk= 25, iat=1255,1246, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 79 SER HB2 79 SER HA 4.50 (# 1129:25 Unique 3.03, 3.04 A) &rst ixpk= 1129, nxpk= 25, iat=1248,1246, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 79 SER HB3 79 SER HA 3.50 (# 1130:25 Unique 2.39, 2.40 A) &rst ixpk= 1130, nxpk= 25, iat=1249,1246, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 79 SER HN 79 SER HA 3.50 (# 1131:25 Unique 2.66, 2.77 A) &rst ixpk= 1131, nxpk= 25, iat=1244,1246, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 53 LEU HN 52 ALA QB 3.50 (# 1132:25 Unique 2.55, 3.43 A) &rst ixpk= 1132, nxpk= 25, iat= 847, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 841, 842, 843, &end # # 52 ALA HN 52 ALA QB 2.80 (# 1133:25 Unique 2.48, 2.95 A) &rst ixpk= 1133, nxpk= 25, iat= 837, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 841, 842, 843, &end # # 52 ALA HA 52 ALA QB 2.80 (# 1134:25 Unique 2.43, 2.66 A) &rst ixpk= 1134, nxpk= 25, iat= 839, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 841, 842, 843, &end # # 49 PRO HD+ 52 ALA QB 3.50 (# 1135:25 Unique 2.15, 3.83 A) &rst ixpk= 1135, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 795, 796, igr2= 841, 842, 843, &end # # 49 PRO HD- 52 ALA QB 2.80 (# 1136:25 Unique 2.15, 3.83 A) &rst ixpk= 1136, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 795, 796, igr2= 841, 842, 843, &end # # 49 PRO HG+ 52 ALA QB 3.50 (# 1137:25 Unique 2.16, 3.59 A) &rst ixpk= 1137, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 798, 799, igr2= 841, 842, 843, &end # # 28 ARG HB3 52 ALA QB 2.80 (# 1138:25 Unique 2.36, 3.57 A) &rst ixpk= 1138, nxpk= 25, iat= 461, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 841, 842, 843, &end # # 30 LEU QD- 52 ALA QB 2.80 (# 1141:25 Unique 2.33, 4.18 A) &rst ixpk= 1141, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr1= 511, 512, 513, 515, 516, 517, igr2= 841, 842, 843, &end # # 29 LYS HA 26 ASP HA 3.50 (# 1143:25 Unique 2.44, 2.78 A) &rst ixpk= 1143, nxpk= 25, iat= 482, 424, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 26 ASP HB3 26 ASP HA 4.50 (# 1144:25 Unique 3.04, 3.04 A) &rst ixpk= 1144, nxpk= 25, iat= 427, 424, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 83 HIS HN 83 HIS HA 3.50 (# 1145:25 Unique 2.19, 2.72 A) &rst ixpk= 1145, nxpk= 25, iat=1296,1298, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 83 HIS HB2 83 HIS HA 3.50 (# 1147:25 Unique 2.33, 2.54 A) &rst ixpk= 1147, nxpk= 25, iat=1300,1298, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 83 HIS HB3 83 HIS HA 4.50 (# 1148:25 Unique 2.23, 2.67 A) &rst ixpk= 1148, nxpk= 25, iat=1301,1298, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 81 GLU QB 81 GLU HA 2.80 (# 1150:25 Unique 2.21, 2.58 A) &rst ixpk= 1150, nxpk= 25, iat= -1,1276, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1278,1279, &end # # 0 AMB 25-3:1151 81 GLU HA 3.50 (# 1151:25 Single Ambig) &rst ixpk= 1151, nxpk= 25, iat= -1,1276, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 779, 780,1281,1282, &end # # 29 LYS QB 29 LYS HA 2.80 (# 1152:25 Unique 2.46, 2.76 A) &rst ixpk= 1152, nxpk= 25, iat= -1, 482, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 484, 485, &end # # 29 LYS QG 29 LYS HA 3.50 (# 1153:25 Unique 2.29, 3.03 A) &rst ixpk= 1153, nxpk= 25, iat= -1, 482, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 487, 488, &end # # 29 LYS HN 29 LYS HA 2.80 (# 1154:25 Unique 2.24, 2.27 A) &rst ixpk= 1154, nxpk= 25, iat= 480, 482, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 30 LEU HN 29 LYS HA 3.50 (# 1155:25 Unique 2.49, 2.66 A) &rst ixpk= 1155, nxpk= 25, iat= 502, 482, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 26 ASP HA 29 LYS HA 4.50 (# 1156:25 Unique 2.44, 2.78 A) &rst ixpk= 1156, nxpk= 25, iat= 424, 482, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 51 ASN HN 51 ASN HA 3.50 (# 1157:25 Unique 2.83, 2.85 A) &rst ixpk= 1157, nxpk= 25, iat= 823, 825, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 25-3:1158 51 ASN HA 3.50 (# 1158:25 Single Ambig) &rst ixpk= 1158, nxpk= 25, iat= -1, 825, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 815, 816, 871, &end # # 65 PRO HD+ 64 SER HA 2.80 (# 1161:25 Unique 2.02, 2.50 A) &rst ixpk= 1161, nxpk= 25, iat= -1,1016, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1026,1027, &end # # 65 PRO HD- 64 SER HA 2.80 (# 1162:25 Unique 2.02, 2.50 A) &rst ixpk= 1162, nxpk= 25, iat= -1,1016, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1026,1027, &end # # 64 SER HB3 64 SER HA 2.80 (# 1163:25 Unique 2.22, 2.27 A) &rst ixpk= 1163, nxpk= 25, iat=1019,1016, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 64 SER HB2 64 SER HA 4.50 (# 1164:25 Unique 2.67, 2.75 A) &rst ixpk= 1164, nxpk= 25, iat=1018,1016, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 42 VAL HN 7 ILE QG2 4.50 (# 1165:25 Unique 3.82, 4.46 A) &rst ixpk= 1165, nxpk= 25, iat= 693, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 127, 128, 129, &end # # 41 ARG QD 7 ILE QG2 2.80 (# 1166:25 Unique 2.23, 3.59 A) &rst ixpk= 1166, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 679, 680, igr2= 127, 128, 129, &end # # 0 AMB 25-3:1167 7 ILE QG2 2.80 (# 1167:25 Single Ambig) &rst ixpk= 1167, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 673, 674, 125, igr2= 127, 128, 129, &end # # 7 ILE HG1- 7 ILE QG2 3.50 (# 1168:25 Unique 2.43, 3.56 A) &rst ixpk= 1168, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 131, 132, igr2= 127, 128, 129, &end # # 0 AMB 25-3:1169 78 ARG HA 3.50 (# 1169:25 Single Ambig) &rst ixpk= 1169, nxpk= 25, iat= -1,1222, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1244, 40, &end # # 78 ARG HB+ 78 ARG HA 3.50 (# 1170:25 Unique 2.40, 2.78 A) &rst ixpk= 1170, nxpk= 25, iat= -1,1222, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1224,1225, &end # # 0 AMB 25-3:1171 78 ARG HA 2.80 (# 1171:25 Single Ambig) &rst ixpk= 1171, nxpk= 25, iat= -1,1222, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1=1227,1228,1224,1225, &end # # 0 AMB 25-3:1172 78 ARG HA 3.50 (# 1172:25 Single Ambig) &rst ixpk= 1172, nxpk= 25, iat= -1,1222, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 30, 31, 32, 34, 35, 36, 30, 31, 32, 34, 35, 36, &end # # 45 LEU HN 44 ILE QG2 5.50 (# 1173:25 Unique 2.49, 3.35 A) &rst ixpk= 1173, nxpk= 25, iat= 743, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 730, 731, 732, &end # # 86 PHE HE 44 ILE QG2 5.50 (# 1174:25 Unique 2.80, 4.46 A) &rst ixpk= 1174, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1364,1368, igr2= 730, 731, 732, &end # # 56 PHE QD 44 ILE QG2 4.50 (# 1175:25 Unique 4.53, 6.09 A) &rst ixpk= 1175, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 902, 910, igr2= 730, 731, 732, &end # # 34 VAL HA 44 ILE QG2 5.50 (# 1176:25 Unique 3.28, 4.51 A) &rst ixpk= 1176, nxpk= 25, iat= 564, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 730, 731, 732, &end # # 44 ILE HA 44 ILE QG2 3.50 (# 1177:25 Unique 2.37, 3.07 A) &rst ixpk= 1177, nxpk= 25, iat= 726, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 730, 731, 732, &end # # 34 VAL HB 44 ILE QG2 4.50 (# 1178:25 Unique 2.46, 3.89 A) &rst ixpk= 1178, nxpk= 25, iat= 566, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 730, 731, 732, &end # # 44 ILE HB 44 ILE QG2 2.80 (# 1179:25 Unique 2.40, 2.66 A) &rst ixpk= 1179, nxpk= 25, iat= 728, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 730, 731, 732, &end # # 46 ALA QB 44 ILE QG2 2.80 (# 1181:25 Unique 2.42, 4.47 A) &rst ixpk= 1181, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 766, 767, 768, igr2= 730, 731, 732, &end # # 0 AMB 25-3:1182 44 ILE QG2 2.80 (# 1182:25 Single Ambig) &rst ixpk= 1182, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.85, r4= 5.35, igr1= 737, 738, 739, 353, 354, 355, 357, 358, 359, igr2= 730, 731, 732, &end # # 21 VAL QG- 44 ILE QG2 4.50 (# 1183:25 Unique 2.30, 4.64 A) &rst ixpk= 1183, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 353, 354, 355, 357, 358, 359, igr2= 730, 731, 732, &end # # 7 ILE HN 6 ILE QG2 3.50 (# 1184:25 Unique 2.63, 3.28 A) &rst ixpk= 1184, nxpk= 25, iat= 121, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 108, 109, 110, &end # # 6 ILE HA 6 ILE QG2 2.80 (# 1185:25 Unique 2.52, 3.13 A) &rst ixpk= 1185, nxpk= 25, iat= 104, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 108, 109, 110, &end # # 6 ILE HB 6 ILE QG2 2.80 (# 1186:25 Unique 2.40, 2.65 A) &rst ixpk= 1186, nxpk= 25, iat= 106, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 108, 109, 110, &end # # 6 ILE HG1+ 6 ILE QG2 3.50 (# 1187:25 Unique 2.42, 3.53 A) &rst ixpk= 1187, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 112, 113, igr2= 108, 109, 110, &end # # 72 ILE HG1+ 6 ILE QG2 3.50 (# 1188:25 Unique 2.65, 3.34 A) &rst ixpk= 1188, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1144,1145, igr2= 108, 109, 110, &end # # 57 VAL QG+ 6 ILE QG2 3.50 (# 1189:25 Unique 2.51, 5.50 A) &rst ixpk= 1189, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 920, 921, 922, 924, 925, 926, igr2= 108, 109, 110, &end # # 0 AMB 25-3:1190 6 ILE QG2 2.80 (# 1190:25 Single Ambig) &rst ixpk= 1190, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.85, r4= 5.35, igr1= 146, 147, 148, 150, 151, 152, 115, 116, 117, igr2= 108, 109, 110, &end # # 8 VAL HN 7 ILE QG2 4.50 (# 1191:25 Unique 2.48, 3.25 A) &rst ixpk= 1191, nxpk= 25, iat= 140, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 127, 128, 129, &end # # 7 ILE HA 7 ILE QG2 2.80 (# 1192:25 Unique 2.39, 3.05 A) &rst ixpk= 1192, nxpk= 25, iat= 123, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 127, 128, 129, &end # # 41 ARG HG+ 7 ILE QG2 3.50 (# 1194:25 Unique 2.43, 4.32 A) &rst ixpk= 1194, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 676, 677, igr2= 127, 128, 129, &end # # 10 GLY HN 12 VAL QG- 3.50 (# 1195:25 Unique 2.79, 4.37 A) &rst ixpk= 1195, nxpk= 25, iat= 168, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 205, 206, 207, 209, 210, 211, &end # # 13 GLN HG+ 12 VAL QG- 3.50 (# 1196:25 Unique 3.60, 6.54 A) &rst ixpk= 1196, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 222, 223, igr2= 205, 206, 207, 209, 210, 211, &end # # 42 VAL QG+ 12 VAL QG- 3.50 (# 1197:25 Unique 2.30, 5.66 A) &rst ixpk= 1197, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 699, 700, 701, 703, 704, 705, igr2= 205, 206, 207, 209, 210, 211, &end # # 13 GLN HN 12 VAL QG- 4.50 (# 1198:25 Unique 3.70, 4.93 A) &rst ixpk= 1198, nxpk= 25, iat= 215, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 205, 206, 207, 209, 210, 211, &end # # 12 VAL HN 12 VAL QG- 2.80 (# 1199:25 Unique 2.37, 3.50 A) &rst ixpk= 1199, nxpk= 25, iat= 199, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 205, 206, 207, 209, 210, 211, &end # # 9 ASP HA 12 VAL QG- 4.50 (# 1200:25 Unique 3.10, 4.35 A) &rst ixpk= 1200, nxpk= 25, iat= 158, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 205, 206, 207, 209, 210, 211, &end # # 0 AMB 25-3:1201 12 VAL QG- 3.50 (# 1201:25 Single Ambig) &rst ixpk= 1201, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 671, 177, igr2= 205, 206, 207, 209, 210, 211, &end # # 0 AMB 25-3:1202 12 VAL QG- 3.50 (# 1202:25 Single Ambig) &rst ixpk= 1202, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 201,1094, igr2= 205, 206, 207, 209, 210, 211, &end # # 12 VAL HB 12 VAL QG- 2.80 (# 1203:25 Unique 2.38, 2.65 A) &rst ixpk= 1203, nxpk= 25, iat= 203, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 205, 206, 207, 209, 210, 211, &end # # 8 VAL QG+ 12 VAL QG- 3.50 (# 1204:25 Unique 2.30, 5.58 A) &rst ixpk= 1204, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 146, 147, 148, 150, 151, 152, igr2= 205, 206, 207, 209, 210, 211, &end # # 0 AMB 25-3:1205 12 VAL QG- 3.50 (# 1205:25 Single Ambig) &rst ixpk= 1205, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 146, 147, 148, 150, 151, 152,1098,1099,1100,1102, 1103,1104,1098,1099,1100,1102,1103,1104, igr2= 205, 206, 207, 209, 210, 211, &end # # 15 VAL QG+ 12 VAL QG- 5.50 (# 1206:25 Unique 4.28, 7.35 A) &rst ixpk= 1206, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.99, r4=10.49, igr1= 245, 246, 247, 249, 250, 251, igr2= 205, 206, 207, 209, 210, 211, &end # # 17 PHE HN 15 VAL QG- 4.50 (# 1208:25 Unique 2.14, 4.80 A) &rst ixpk= 1208, nxpk= 25, iat= 262, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 245, 246, 247, 249, 250, 251, &end # # 15 VAL HN 15 VAL QG- 2.80 (# 1209:25 Unique 2.41, 3.57 A) &rst ixpk= 1209, nxpk= 25, iat= 239, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 245, 246, 247, 249, 250, 251, &end # # 17 PHE QD 15 VAL QG- 4.50 (# 1210:25 Unique 3.14, 7.06 A) &rst ixpk= 1210, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 270, 278, igr2= 245, 246, 247, 249, 250, 251, &end # # 0 AMB 25-3:1211 15 VAL QG- 2.80 (# 1211:25 Single Ambig) &rst ixpk= 1211, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1=1061, 241, igr2= 245, 246, 247, 249, 250, 251, &end # # 12 VAL HA 15 VAL QG- 3.50 (# 1212:25 Unique 2.42, 4.34 A) &rst ixpk= 1212, nxpk= 25, iat= 201, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 245, 246, 247, 249, 250, 251, &end # # 67 SER QB 15 VAL QG- 4.50 (# 1213:25 Unique 2.97, 5.32 A) &rst ixpk= 1213, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1=1063,1064, igr2= 245, 246, 247, 249, 250, 251, &end # # 17 PHE HB- 15 VAL QG- 2.80 (# 1214:25 Unique 2.26, 5.50 A) &rst ixpk= 1214, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 266, 267, igr2= 245, 246, 247, 249, 250, 251, &end # # 15 VAL HB 15 VAL QG- 2.80 (# 1215:25 Unique 2.37, 2.65 A) &rst ixpk= 1215, nxpk= 25, iat= 243, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 245, 246, 247, 249, 250, 251, &end # # 17 PHE HB+ 15 VAL QG- 4.50 (# 1217:25 Unique 2.26, 5.50 A) &rst ixpk= 1217, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 266, 267, igr2= 245, 246, 247, 249, 250, 251, &end # # 18 ARG HD+ 88 ILE QG2 4.50 (# 1218:25 Unique 2.36, 4.46 A) &rst ixpk= 1218, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 292, 293, igr2=1391,1392,1393, &end # # 88 ILE HG1- 88 ILE QG2 3.50 (# 1219:25 Unique 2.52, 3.49 A) &rst ixpk= 1219, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1395,1396, igr2=1391,1392,1393, &end # # 89 VAL HN 88 ILE QG2 3.50 (# 1220:25 Unique 2.91, 3.62 A) &rst ixpk= 1220, nxpk= 25, iat=1404, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2=1391,1392,1393, &end # # 90 TYR QE 88 ILE QG2 3.50 (# 1221:25 Unique 6.88, 8.79 A) &rst ixpk= 1221, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1430,1435, igr2=1391,1392,1393, &end # # 88 ILE HA 88 ILE QG2 2.80 (# 1222:25 Unique 2.48, 3.16 A) &rst ixpk= 1222, nxpk= 25, iat=1387, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2=1391,1392,1393, &end # # 18 ARG HD- 88 ILE QG2 3.50 (# 1223:25 Unique 2.36, 4.46 A) &rst ixpk= 1223, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 292, 293, igr2=1391,1392,1393, &end # # 34 VAL QG+ 88 ILE QG2 3.50 (# 1224:25 Unique 2.52, 5.44 A) &rst ixpk= 1224, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 568, 569, 570, 572, 573, 574, igr2=1391,1392,1393, &end # # 88 ILE QD1 88 ILE QG2 2.80 (# 1225:25 Unique 2.23, 3.88 A) &rst ixpk= 1225, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=1398,1399,1400, igr2=1391,1392,1393, &end # # 88 ILE HG1+ 88 ILE QG2 3.50 (# 1226:25 Unique 2.52, 3.49 A) &rst ixpk= 1226, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1395,1396, igr2=1391,1392,1393, &end # # 68 LYS HN 68 LYS HA 4.50 (# 1227:25 Unique 2.91, 2.93 A) &rst ixpk= 1227, nxpk= 25, iat=1070,1072, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 25-3:1228 38 ASP HA 3.50 (# 1228:25 Single Ambig) &rst ixpk= 1228, nxpk= 25, iat= -1, 640, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 650, 662, &end # # 68 LYS HB- 68 LYS HA 2.80 (# 1229:25 Unique 2.41, 2.77 A) &rst ixpk= 1229, nxpk= 25, iat= -1,1072, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1074,1075, &end # # 69 VAL HN 68 LYS HA 2.80 (# 1230:25 Unique 2.23, 2.26 A) &rst ixpk= 1230, nxpk= 25, iat=1092,1072, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 38 ASP QB 38 ASP HA 2.80 (# 1231:25 Unique 2.45, 2.75 A) &rst ixpk= 1231, nxpk= 25, iat= -1, 640, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 642, 643, &end # # 60 VAL HN 59 ALA QB 2.80 (# 1232:25 Unique 2.71, 3.59 A) &rst ixpk= 1232, nxpk= 25, iat= 955, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 949, 950, 951, &end # # 59 ALA HN 59 ALA QB 2.80 (# 1233:25 Unique 2.51, 2.91 A) &rst ixpk= 1233, nxpk= 25, iat= 945, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 949, 950, 951, &end # # 59 ALA HA 59 ALA QB 2.80 (# 1235:25 Unique 2.39, 2.65 A) &rst ixpk= 1235, nxpk= 25, iat= 947, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 949, 950, 951, &end # # 56 PHE HA 59 ALA QB 3.50 (# 1236:25 Unique 2.65, 3.65 A) &rst ixpk= 1236, nxpk= 25, iat= 896, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 949, 950, 951, &end # # 24 GLU HB3 59 ALA QB 3.50 (# 1237:25 Unique 2.75, 3.56 A) &rst ixpk= 1237, nxpk= 25, iat= 402, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 949, 950, 951, &end # # 60 VAL QG2 59 ALA QB 4.50 (# 1241:25 Unique 3.52, 5.69 A) &rst ixpk= 1241, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 965, 966, 967, igr2= 949, 950, 951, &end # # 18 ARG HB- 88 ILE QG2 3.50 (# 1242:25 Unique 2.34, 3.73 A) &rst ixpk= 1242, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 286, 287, igr2=1391,1392,1393, &end # # 88 ILE HB 88 ILE QG2 2.80 (# 1243:25 Unique 2.41, 2.67 A) &rst ixpk= 1243, nxpk= 25, iat=1389, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2=1391,1392,1393, &end # # 37 ARG HB3 37 ARG HA 4.50 (# 1245:25 Unique 2.52, 2.57 A) &rst ixpk= 1245, nxpk= 25, iat= 619, 616, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 37 ARG HB2 37 ARG HA 4.50 (# 1246:25 Unique 3.04, 3.06 A) &rst ixpk= 1246, nxpk= 25, iat= 618, 616, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 37 ARG HG+ 37 ARG HA 3.50 (# 1247:25 Unique 2.39, 2.76 A) &rst ixpk= 1247, nxpk= 25, iat= -1, 616, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 621, 622, &end # # 28 ARG HB2 28 ARG HA 4.50 (# 1248:25 Unique 2.42, 2.59 A) &rst ixpk= 1248, nxpk= 25, iat= 460, 458, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 2 LEU HN 1 MET HA 2.80 (# 1249:25 Unique 2.30, 2.47 A) &rst ixpk= 1249, nxpk= 25, iat= 21, 6, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 49 PRO HA 1 MET HA 3.50 (# 1251:25 Unique 2.16, 2.55 A) &rst ixpk= 1251, nxpk= 25, iat= 804, 6, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 1 MET HB+ 1 MET HA 4.50 (# 1252:25 Unique 2.45, 2.77 A) &rst ixpk= 1252, nxpk= 25, iat= -1, 6, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 8, 9, &end # # 1 MET HB- 1 MET HA 3.50 (# 1253:25 Unique 2.45, 2.77 A) &rst ixpk= 1253, nxpk= 25, iat= -1, 6, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 8, 9, &end # # 48 GLY HN 1 MET QE 4.50 (# 1254:25 Unique 3.13, 4.83 A) &rst ixpk= 1254, nxpk= 25, iat= 787, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 15, 16, 17, &end # # 48 GLY HA+ 1 MET QE 3.50 (# 1255:25 Unique 2.11, 3.69 A) &rst ixpk= 1255, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 789, 790, igr2= 15, 16, 17, &end # # 49 PRO HD+ 1 MET QE 4.50 (# 1256:25 Unique 2.09, 3.78 A) &rst ixpk= 1256, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 795, 796, igr2= 15, 16, 17, &end # # 1 MET HG+ 1 MET QE 4.50 (# 1257:25 Unique 2.35, 3.60 A) &rst ixpk= 1257, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 11, 12, igr2= 15, 16, 17, &end # # 1 MET HG- 1 MET QE 4.50 (# 1258:25 Unique 2.35, 3.60 A) &rst ixpk= 1258, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 11, 12, igr2= 15, 16, 17, &end # # 1 MET HB- 1 MET QE 3.50 (# 1260:25 Unique 2.35, 4.00 A) &rst ixpk= 1260, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 8, 9, igr2= 15, 16, 17, &end # # 80 LEU QD+ 1 MET QE 4.50 (# 1261:25 Unique 2.68, 7.79 A) &rst ixpk= 1261, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1=1264,1265,1266,1268,1269,1270, igr2= 15, 16, 17, &end # # 80 LEU QD- 1 MET QE 3.50 (# 1262:25 Unique 2.68, 7.79 A) &rst ixpk= 1262, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1264,1265,1266,1268,1269,1270, igr2= 15, 16, 17, &end # # 20 PHE HA 23 MET QE 4.50 (# 1265:25 Unique 2.24, 2.83 A) &rst ixpk= 1265, nxpk= 25, iat= 329, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 391, 392, 393, &end # # 62 ASN HN 62 ASN HA 3.50 (# 1272:25 Unique 2.86, 2.87 A) &rst ixpk= 1272, nxpk= 25, iat= 993, 995, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 62 ASN QB 62 ASN HA 2.80 (# 1273:25 Unique 2.46, 2.78 A) &rst ixpk= 1273, nxpk= 25, iat= -1, 995, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 997, 998, &end # # 3 GLN HE2+ 80 LEU HA 5.50 (# 1274:25 Unique 2.54, 4.61 A) &rst ixpk= 1274, nxpk= 25, iat= -1,1257, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 52, 53, &end # # 80 LEU QB 80 LEU HA 2.80 (# 1275:25 Unique 2.32, 2.70 A) &rst ixpk= 1275, nxpk= 25, iat= -1,1257, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1259,1260, &end # # 80 LEU QD- 80 LEU HA 4.50 (# 1276:25 Unique 2.17, 4.08 A) &rst ixpk= 1276, nxpk= 25, iat= -1,1257, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1264,1265,1266,1268,1269,1270, &end # # 28 ARG HN 28 ARG HA 4.50 (# 1277:25 Unique 2.93, 2.96 A) &rst ixpk= 1277, nxpk= 25, iat= 456, 458, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 28 ARG HB3 28 ARG HA 3.50 (# 1278:25 Unique 3.00, 3.03 A) &rst ixpk= 1278, nxpk= 25, iat= 461, 458, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 27 LYS QD 28 ARG HA 4.50 (# 1280:25 Unique 3.85, 4.67 A) &rst ixpk= 1280, nxpk= 25, iat= -1, 458, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 444, 445, &end # # 29 LYS HN 28 ARG HA 4.50 (# 1281:25 Unique 2.87, 2.95 A) &rst ixpk= 1281, nxpk= 25, iat= 480, 458, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 62 ASN HN 59 ALA HA 4.50 (# 1282:25 Unique 3.30, 3.37 A) &rst ixpk= 1282, nxpk= 25, iat= 993, 947, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 59 ALA HN 59 ALA HA 3.50 (# 1283:25 Unique 2.86, 2.88 A) &rst ixpk= 1283, nxpk= 25, iat= 945, 947, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 62 ASN QB 59 ALA HA 3.50 (# 1284:25 Unique 2.95, 3.22 A) &rst ixpk= 1284, nxpk= 25, iat= -1, 947, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 997, 998, &end # # 59 ALA QB 59 ALA HA 2.80 (# 1285:25 Unique 2.39, 2.65 A) &rst ixpk= 1285, nxpk= 25, iat= -1, 947, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 949, 950, 951, &end # # 1 MET HG- 1 MET HA 4.50 (# 1286:25 Unique 2.42, 3.12 A) &rst ixpk= 1286, nxpk= 25, iat= -1, 6, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 11, 12, &end # # 30 LEU HB2 25 ALA HA 3.50 (# 1287:25 Unique 2.20, 2.40 A) &rst ixpk= 1287, nxpk= 25, iat= 506, 414, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 25 ALA HN 25 ALA HA 4.50 (# 1288:25 Unique 2.86, 2.88 A) &rst ixpk= 1288, nxpk= 25, iat= 412, 414, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 56 PHE QD 25 ALA HA 4.50 (# 1289:25 Unique 2.83, 4.59 A) &rst ixpk= 1289, nxpk= 25, iat= -1, 414, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 902, 910, &end # # 30 LEU QD+ 25 ALA HA 4.50 (# 1290:25 Unique 2.15, 4.37 A) &rst ixpk= 1290, nxpk= 25, iat= -1, 414, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 511, 512, 513, 515, 516, 517, &end # # 26 ASP HN 25 ALA QB 3.50 (# 1291:25 Unique 2.46, 3.31 A) &rst ixpk= 1291, nxpk= 25, iat= 422, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 416, 417, 418, &end # # 25 ALA HN 25 ALA QB 2.80 (# 1292:25 Unique 2.47, 2.92 A) &rst ixpk= 1292, nxpk= 25, iat= 412, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 416, 417, 418, &end # # 86 PHE HE 25 ALA QB 3.50 (# 1293:25 Unique 3.41, 4.46 A) &rst ixpk= 1293, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1364,1368, igr2= 416, 417, 418, &end # # 56 PHE QD 25 ALA QB 5.50 (# 1295:25 Unique 3.97, 6.09 A) &rst ixpk= 1295, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 902, 910, igr2= 416, 417, 418, &end # # 22 GLN HA 25 ALA QB 3.50 (# 1296:25 Unique 2.56, 3.43 A) &rst ixpk= 1296, nxpk= 25, iat= 365, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 416, 417, 418, &end # # 25 ALA HA 25 ALA QB 2.80 (# 1297:25 Unique 2.44, 2.67 A) &rst ixpk= 1297, nxpk= 25, iat= 414, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 416, 417, 418, &end # # 86 PHE HB2 25 ALA QB 4.50 (# 1298:25 Unique 2.68, 3.56 A) &rst ixpk= 1298, nxpk= 25, iat=1358, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 416, 417, 418, &end # # 30 LEU HB2 25 ALA QB 3.50 (# 1299:25 Unique 2.27, 3.23 A) &rst ixpk= 1299, nxpk= 25, iat= 506, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 416, 417, 418, &end # # 21 VAL QG+ 25 ALA QB 3.50 (# 1300:25 Unique 3.72, 6.96 A) &rst ixpk= 1300, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 353, 354, 355, 357, 358, 359, igr2= 416, 417, 418, &end # # 30 LEU HB3 25 ALA QB 4.50 (# 1301:25 Unique 3.45, 4.51 A) &rst ixpk= 1301, nxpk= 25, iat= 507, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 416, 417, 418, &end # # 55 SER HN 52 ALA HA 4.50 (# 1302:25 Unique 3.17, 3.50 A) &rst ixpk= 1302, nxpk= 25, iat= 883, 839, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 52 ALA HN 52 ALA HA 3.50 (# 1303:25 Unique 2.90, 2.92 A) &rst ixpk= 1303, nxpk= 25, iat= 837, 839, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 55 SER HB- 52 ALA HA 4.50 (# 1304:25 Unique 2.71, 3.66 A) &rst ixpk= 1304, nxpk= 25, iat= -1, 839, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 887, 888, &end # # 52 ALA QB 52 ALA HA 2.80 (# 1305:25 Unique 2.43, 2.66 A) &rst ixpk= 1305, nxpk= 25, iat= -1, 839, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 841, 842, 843, &end # # 0 AMB 25-3:1309 44 ILE QD1 2.80 (# 1309:25 Single Ambig) &rst ixpk= 1309, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, igr1= 730, 731, 732, 734, 735, igr2= 737, 738, 739, &end # # 0 AMB 25-3:1310 44 ILE QD1 2.80 (# 1310:25 Single Ambig) &rst ixpk= 1310, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.85, r4= 5.35, igr1= 961, 962, 963, 353, 354, 355, 357, 358, 359, igr2= 737, 738, 739, &end # # 60 VAL QG2 44 ILE QD1 3.50 (# 1311:25 Unique 2.46, 3.90 A) &rst ixpk= 1311, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 965, 966, 967, igr2= 737, 738, 739, &end # # 72 ILE HN 72 ILE QG2 3.50 (# 1313:25 Unique 2.51, 3.38 A) &rst ixpk= 1313, nxpk= 25, iat=1134, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2=1140,1141,1142, &end # # 72 ILE HA 72 ILE QG2 4.50 (# 1314:25 Unique 3.75, 3.99 A) &rst ixpk= 1314, nxpk= 25, iat=1136, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1140,1141,1142, &end # # 71 ASP HA 72 ILE QG2 3.50 (# 1315:25 Unique 3.34, 4.50 A) &rst ixpk= 1315, nxpk= 25, iat=1124, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2=1140,1141,1142, &end # # 61 LYS HB+ 72 ILE QG2 3.50 (# 1316:25 Unique 2.29, 4.85 A) &rst ixpk= 1316, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 975, 976, igr2=1140,1141,1142, &end # # 0 AMB 25-3:1317 72 ILE QG2 2.80 (# 1317:25 Single Ambig) &rst ixpk= 1317, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=1138, 981, 982, igr2=1140,1141,1142, &end # # 61 LYS HG- 72 ILE QG2 3.50 (# 1318:25 Unique 3.43, 5.43 A) &rst ixpk= 1318, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 978, 979, igr2=1140,1141,1142, &end # # 8 VAL QG+ 72 ILE QG2 4.50 (# 1319:25 Unique 4.58, 6.53 A) &rst ixpk= 1319, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 146, 147, 148, 150, 151, 152, igr2=1140,1141,1142, &end # # 72 ILE QD1 72 ILE QG2 2.80 (# 1321:25 Unique 2.19, 3.75 A) &rst ixpk= 1321, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=1147,1148,1149, igr2=1140,1141,1142, &end # # 31 ALA HN 30 LEU HA 2.80 (# 1322:25 Unique 2.29, 2.39 A) &rst ixpk= 1322, nxpk= 25, iat= 521, 504, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 30 LEU HN 30 LEU HA 4.50 (# 1323:25 Unique 2.86, 2.87 A) &rst ixpk= 1323, nxpk= 25, iat= 502, 504, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 30 LEU HG 30 LEU HA 4.50 (# 1324:25 Unique 2.20, 3.42 A) &rst ixpk= 1324, nxpk= 25, iat= 509, 504, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 30 LEU HB3 30 LEU HA 3.50 (# 1325:25 Unique 2.50, 2.56 A) &rst ixpk= 1325, nxpk= 25, iat= 507, 504, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 30 LEU QD- 30 LEU HA 2.80 (# 1326:25 Unique 2.20, 3.62 A) &rst ixpk= 1326, nxpk= 25, iat= -1, 504, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 511, 512, 513, 515, 516, 517, &end # # 4 TYR QD 6 ILE QD1 2.80 (# 1327:25 Unique 2.31, 4.39 A) &rst ixpk= 1327, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 65, 74, igr2= 115, 116, 117, &end # # 56 PHE QD 6 ILE QD1 4.50 (# 1328:25 Unique 4.88, 8.03 A) &rst ixpk= 1328, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 902, 910, igr2= 115, 116, 117, &end # # 6 ILE HA 6 ILE QD1 4.50 (# 1329:25 Unique 2.29, 3.26 A) &rst ixpk= 1329, nxpk= 25, iat= 104, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 115, 116, 117, &end # # 4 TYR HB2 6 ILE QD1 4.50 (# 1330:25 Unique 2.56, 3.62 A) &rst ixpk= 1330, nxpk= 25, iat= 61, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 115, 116, 117, &end # # 4 TYR HB3 6 ILE QD1 4.50 (# 1331:25 Unique 2.46, 4.45 A) &rst ixpk= 1331, nxpk= 25, iat= 62, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 115, 116, 117, &end # # 6 ILE HB 6 ILE QD1 3.50 (# 1332:25 Unique 3.71, 3.94 A) &rst ixpk= 1332, nxpk= 25, iat= 106, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 115, 116, 117, &end # # 6 ILE HG1+ 6 ILE QD1 2.80 (# 1333:25 Unique 2.33, 2.65 A) &rst ixpk= 1333, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 112, 113, igr2= 115, 116, 117, &end # # 57 VAL QG+ 6 ILE QD1 2.80 (# 1334:25 Unique 2.28, 4.47 A) &rst ixpk= 1334, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr1= 920, 921, 922, 924, 925, 926, igr2= 115, 116, 117, &end # # 74 VAL QG- 6 ILE QD1 3.50 (# 1335:25 Unique 2.18, 3.53 A) &rst ixpk= 1335, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1170,1171,1172,1174,1175,1176, igr2= 115, 116, 117, &end # # 0 AMB 25-3:1337 39 ASP HA 3.50 (# 1337:25 Single Ambig) &rst ixpk= 1337, nxpk= 25, iat= -1, 652, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 650, 662, &end # # 39 ASP HB2 39 ASP HA 2.80 (# 1338:25 Unique 2.28, 2.44 A) &rst ixpk= 1338, nxpk= 25, iat= 654, 652, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 39 ASP HB3 39 ASP HA 3.50 (# 1339:25 Unique 2.45, 2.93 A) &rst ixpk= 1339, nxpk= 25, iat= 655, 652, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 61 LYS HA 72 ILE QD1 3.50 (# 1341:25 Unique 2.72, 3.53 A) &rst ixpk= 1341, nxpk= 25, iat= 973, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2=1147,1148,1149, &end # # 61 LYS HB+ 72 ILE QD1 3.50 (# 1342:25 Unique 2.35, 4.32 A) &rst ixpk= 1342, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 975, 976, igr2=1147,1148,1149, &end # # 72 ILE HB 72 ILE QD1 2.80 (# 1343:25 Unique 2.44, 3.09 A) &rst ixpk= 1343, nxpk= 25, iat=1138, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2=1147,1148,1149, &end # # 0 AMB 25-3:1344 72 ILE QD1 2.80 (# 1344:25 Single Ambig) &rst ixpk= 1344, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 978, 979,1144,1145, igr2=1147,1148,1149, &end # # 8 VAL QG+ 72 ILE QD1 2.80 (# 1345:25 Unique 2.56, 4.53 A) &rst ixpk= 1345, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr1= 146, 147, 148, 150, 151, 152, igr2=1147,1148,1149, &end # # 0 AMB 25-3:1346 72 ILE QD1 2.80 (# 1346:25 Single Ambig) &rst ixpk= 1346, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.54, r4= 6.04, igr1=1144,1145, 920, 921, 922, 924, 925, 926, 146, 147, 148, 150, 151, 152,1098,1099,1100,1102,1103,1104, igr2=1147,1148,1149, &end # # 34 VAL QG+ 88 ILE QD1 4.50 (# 1348:25 Unique 4.65, 6.53 A) &rst ixpk= 1348, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 568, 569, 570, 572, 573, 574, igr2=1398,1399,1400, &end # # 19 TYR QD 88 ILE QD1 4.50 (# 1349:25 Unique 2.61, 4.60 A) &rst ixpk= 1349, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 314, 323, igr2=1398,1399,1400, &end # # 19 TYR HA 88 ILE QD1 2.80 (# 1350:25 Unique 2.17, 3.02 A) &rst ixpk= 1350, nxpk= 25, iat= 308, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2=1398,1399,1400, &end # # 22 GLN QG 88 ILE QD1 3.50 (# 1351:25 Unique 2.57, 4.24 A) &rst ixpk= 1351, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 370, 371, igr2=1398,1399,1400, &end # # 22 GLN HB3 88 ILE QD1 3.50 (# 1352:25 Unique 2.34, 3.48 A) &rst ixpk= 1352, nxpk= 25, iat= 368, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2=1398,1399,1400, &end # # 88 ILE HG1- 88 ILE QD1 2.80 (# 1353:25 Unique 2.33, 2.65 A) &rst ixpk= 1353, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1=1395,1396, igr2=1398,1399,1400, &end # # 18 ARG HB- 88 ILE QD1 3.50 (# 1354:25 Unique 3.26, 4.92 A) &rst ixpk= 1354, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 286, 287, igr2=1398,1399,1400, &end # # 88 ILE HB 88 ILE QD1 2.80 (# 1355:25 Unique 2.33, 3.00 A) &rst ixpk= 1355, nxpk= 25, iat=1389, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2=1398,1399,1400, &end # # 34 VAL QG- 88 ILE QD1 4.50 (# 1356:25 Unique 4.65, 6.53 A) &rst ixpk= 1356, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 568, 569, 570, 572, 573, 574, igr2=1398,1399,1400, &end # # 88 ILE HG1+ 88 ILE QD1 2.80 (# 1358:25 Unique 2.33, 2.65 A) &rst ixpk= 1358, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1=1395,1396, igr2=1398,1399,1400, &end # # 88 ILE QG2 88 ILE QD1 2.80 (# 1359:25 Unique 2.23, 3.88 A) &rst ixpk= 1359, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=1391,1392,1393, igr2=1398,1399,1400, &end # # 64 SER HB3 65 PRO HD+ 3.50 (# 1360:25 Unique 2.65, 3.15 A) &rst ixpk= 1360, nxpk= 25, iat=1019, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1026,1027, &end # # 64 SER HA 65 PRO HD+ 2.80 (# 1361:25 Unique 2.02, 2.50 A) &rst ixpk= 1361, nxpk= 25, iat=1016, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2=1026,1027, &end # # 65 PRO HG+ 65 PRO HD+ 2.80 (# 1362:25 Unique 2.31, 2.59 A) &rst ixpk= 1362, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1=1029,1030, igr2=1026,1027, &end # # 64 SER HA 65 PRO HD- 3.50 (# 1363:25 Unique 2.02, 2.50 A) &rst ixpk= 1363, nxpk= 25, iat=1016, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1026,1027, &end # # 65 PRO HG+ 65 PRO HD- 3.50 (# 1364:25 Unique 2.31, 2.59 A) &rst ixpk= 1364, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1029,1030, igr2=1026,1027, &end # # 65 PRO HB- 65 PRO HD- 3.50 (# 1365:25 Unique 2.75, 3.68 A) &rst ixpk= 1365, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1032,1033, igr2=1026,1027, &end # # 64 SER HB3 65 PRO HD- 3.50 (# 1366:25 Unique 2.65, 3.15 A) &rst ixpk= 1366, nxpk= 25, iat=1019, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1026,1027, &end # # 43 GLU HG+ 7 ILE QD1 3.50 (# 1368:25 Unique 2.19, 3.64 A) &rst ixpk= 1368, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 716, 717, igr2= 134, 135, 136, &end # # 0 AMB 25-3:1369 7 ILE QD1 3.50 (# 1369:25 Single Ambig) &rst ixpk= 1369, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 621, 622, 125, igr2= 134, 135, 136, &end # # 5 ARG HG- 7 ILE QD1 2.80 (# 1370:25 Unique 2.93, 4.32 A) &rst ixpk= 1370, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 85, 86, igr2= 134, 135, 136, &end # # 7 ILE HG1- 7 ILE QD1 2.80 (# 1371:25 Unique 2.38, 2.66 A) &rst ixpk= 1371, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 131, 132, igr2= 134, 135, 136, &end # # 32 GLY HN 31 ALA HA 2.80 (# 1373:25 Unique 2.38, 2.44 A) &rst ixpk= 1373, nxpk= 25, iat= 531, 523, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 31 ALA HN 31 ALA HA 3.50 (# 1374:25 Unique 2.97, 2.98 A) &rst ixpk= 1374, nxpk= 25, iat= 521, 523, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 86 PHE HB2 31 ALA HA 3.50 (# 1375:25 Unique 2.30, 2.64 A) &rst ixpk= 1375, nxpk= 25, iat=1358, 523, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 31 ALA QB 31 ALA HA 2.80 (# 1376:25 Unique 2.40, 2.65 A) &rst ixpk= 1376, nxpk= 25, iat= -1, 523, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 525, 526, 527, &end # # 86 PHE HA 31 ALA HA 4.50 (# 1377:25 Unique 2.93, 3.21 A) &rst ixpk= 1377, nxpk= 25, iat=1356, 523, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 49 PRO HG- 49 PRO HD+ 3.50 (# 1378:25 Unique 2.28, 2.60 A) &rst ixpk= 1378, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 798, 799, igr2= 795, 796, &end # # 30 LEU QD- 49 PRO HD+ 3.50 (# 1379:25 Unique 2.34, 4.85 A) &rst ixpk= 1379, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 511, 512, 513, 515, 516, 517, igr2= 795, 796, &end # # 48 GLY HA+ 49 PRO HD+ 2.80 (# 1380:25 Unique 2.27, 2.79 A) &rst ixpk= 1380, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 789, 790, igr2= 795, 796, &end # # 49 PRO HG+ 49 PRO HD+ 3.50 (# 1382:25 Unique 2.28, 2.60 A) &rst ixpk= 1382, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 798, 799, igr2= 795, 796, &end # # 0 AMB 25-3:1383 49 PRO HD- 2.80 (# 1383:25 Single Ambig) &rst ixpk= 1383, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 789, 790, 789, 790, igr2= 795, 796, &end # # 30 LEU QD- 49 PRO HD- 3.50 (# 1384:25 Unique 2.34, 4.85 A) &rst ixpk= 1384, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 511, 512, 513, 515, 516, 517, igr2= 795, 796, &end # # 49 PRO HG+ 49 PRO HD- 3.50 (# 1386:25 Unique 2.28, 2.60 A) &rst ixpk= 1386, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 798, 799, igr2= 795, 796, &end # # 49 PRO HG- 49 PRO HD- 3.50 (# 1387:25 Unique 2.28, 2.60 A) &rst ixpk= 1387, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 798, 799, igr2= 795, 796, &end # # 52 ALA QB 49 PRO HD- 3.50 (# 1388:25 Unique 2.15, 3.83 A) &rst ixpk= 1388, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 841, 842, 843, igr2= 795, 796, &end # # 81 GLU HN 80 LEU HA 2.80 (# 1389:25 Unique 2.16, 2.31 A) &rst ixpk= 1389, nxpk= 25, iat=1274,1257, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 81 GLU HN 80 LEU HA 3.50 (# 1390:25 Unique 2.16, 2.31 A) &rst ixpk= 1390, nxpk= 25, iat=1274,1257, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 81 GLU HN 80 LEU HA 3.50 (# 1391:25 Unique 2.16, 2.31 A) &rst ixpk= 1391, nxpk= 25, iat=1274,1257, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 33 TRP HN 32 GLY HA+ 2.80 (# 1392:25 Unique 2.23, 2.61 A) &rst ixpk= 1392, nxpk= 25, iat= 538, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2= 533, 534, &end # # 8 VAL HN 7 ILE HA 2.80 (# 1395:25 Unique 2.23, 2.26 A) &rst ixpk= 1395, nxpk= 25, iat= 140, 123, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 35 LYS HN 34 VAL HA 2.80 (# 1396:25 Unique 2.25, 2.29 A) &rst ixpk= 1396, nxpk= 25, iat= 578, 564, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 87 SER HN 86 PHE HA 2.80 (# 1397:25 Unique 2.20, 2.26 A) &rst ixpk= 1397, nxpk= 25, iat=1374,1356, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 32 GLY HN 86 PHE HA 2.80 (# 1398:25 Unique 2.31, 2.43 A) &rst ixpk= 1398, nxpk= 25, iat= 531,1356, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 6 ILE HN 5 ARG HA 2.80 (# 1399:25 Unique 2.29, 2.32 A) &rst ixpk= 1399, nxpk= 25, iat= 102, 80, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 77 SER HN 76 GLU HA 2.80 (# 1400:25 Unique 2.27, 2.35 A) &rst ixpk= 1400, nxpk= 25, iat=1209,1196, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 25-3:1401 76 GLU HA 3.50 (# 1401:25 Single Ambig) &rst ixpk= 1401, nxpk= 25, iat= -1,1196, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1194, 78, &end # # 4 TYR QD 76 GLU HA 5.50 (# 1402:25 Unique 3.12, 5.95 A) &rst ixpk= 1402, nxpk= 25, iat= -1,1196, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 65, 74, &end # # 47 GLU HN 47 GLU HA 3.50 (# 1404:25 Unique 2.96, 2.97 A) &rst ixpk= 1404, nxpk= 25, iat= 772, 774, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 4 TYR HN 3 GLN HA 2.80 (# 1407:25 Unique 2.22, 2.28 A) &rst ixpk= 1407, nxpk= 25, iat= 57, 42, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 5 ARG HN 4 TYR HA 2.80 (# 1408:25 Unique 2.23, 2.29 A) &rst ixpk= 1408, nxpk= 25, iat= 78, 59, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 4 TYR QD 4 TYR HA 4.50 (# 1409:25 Unique 2.19, 4.20 A) &rst ixpk= 1409, nxpk= 25, iat= -1, 59, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 65, 74, &end # # 36 ASN HN 36 ASN HA 4.50 (# 1410:25 Unique 2.96, 2.98 A) &rst ixpk= 1410, nxpk= 25, iat= 600, 602, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 37 ARG HN 36 ASN HA 2.80 (# 1411:25 Unique 2.19, 2.28 A) &rst ixpk= 1411, nxpk= 25, iat= 614, 602, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 10 GLY HN 9 ASP HA 2.80 (# 1412:25 Unique 2.27, 2.36 A) &rst ixpk= 1412, nxpk= 25, iat= 168, 158, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 47 GLU HN 46 ALA HA 2.80 (# 1414:25 Unique 2.26, 2.32 A) &rst ixpk= 1414, nxpk= 25, iat= 772, 764, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 7 ILE HB 7 ILE HA 4.50 (# 1416:25 Unique 3.02, 3.03 A) &rst ixpk= 1416, nxpk= 25, iat= 125, 123, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 72 ILE HB 72 ILE HA 4.50 (# 1417:25 Unique 2.38, 2.42 A) &rst ixpk= 1417, nxpk= 25, iat=1138,1136, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 72 ILE HG1+ 72 ILE HA 4.50 (# 1418:25 Unique 2.42, 2.85 A) &rst ixpk= 1418, nxpk= 25, iat= -1,1136, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1144,1145, &end # # 6 ILE HG1+ 6 ILE HA 3.50 (# 1421:25 Unique 3.25, 3.61 A) &rst ixpk= 1421, nxpk= 25, iat= -1, 104, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 112, 113, &end # # 8 VAL QG+ 72 ILE HA 5.50 (# 1424:25 Unique 3.53, 4.70 A) &rst ixpk= 1424, nxpk= 25, iat= -1,1136, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 146, 147, 148, 150, 151, 152, &end # # 72 ILE QG2 72 ILE HA 4.50 (# 1425:25 Unique 3.75, 3.99 A) &rst ixpk= 1425, nxpk= 25, iat= -1,1136, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1140,1141,1142, &end # # 34 VAL QG- 34 VAL HA 2.80 (# 1426:25 Unique 2.41, 3.55 A) &rst ixpk= 1426, nxpk= 25, iat= -1, 564, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 568, 569, 570, 572, 573, 574, &end # # 34 VAL HB 34 VAL HA 3.50 (# 1427:25 Unique 2.44, 2.45 A) &rst ixpk= 1427, nxpk= 25, iat= 566, 564, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 86 PHE HB2 86 PHE HA 4.50 (# 1428:25 Unique 2.41, 2.48 A) &rst ixpk= 1428, nxpk= 25, iat=1358,1356, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 5 ARG HB3 5 ARG HA 4.50 (# 1431:25 Unique 3.04, 3.04 A) &rst ixpk= 1431, nxpk= 25, iat= 83, 80, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 5 ARG HB2 5 ARG HA 3.50 (# 1432:25 Unique 2.54, 2.57 A) &rst ixpk= 1432, nxpk= 25, iat= 82, 80, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 76 GLU QB 76 GLU HA 2.80 (# 1433:25 Unique 2.39, 2.57 A) &rst ixpk= 1433, nxpk= 25, iat= -1,1196, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1198,1199, &end # # 76 GLU QG 76 GLU HA 3.50 (# 1434:25 Unique 2.40, 3.43 A) &rst ixpk= 1434, nxpk= 25, iat= -1,1196, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1201,1202, &end # # 7 ILE QD1 43 GLU HA 4.50 (# 1435:25 Unique 2.20, 3.33 A) &rst ixpk= 1435, nxpk= 25, iat= -1, 711, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 134, 135, 136, &end # # 43 GLU HG+ 43 GLU HA 3.50 (# 1436:25 Unique 2.51, 3.03 A) &rst ixpk= 1436, nxpk= 25, iat= -1, 711, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 716, 717, &end # # 43 GLU HB- 43 GLU HA 3.50 (# 1437:25 Unique 2.30, 2.70 A) &rst ixpk= 1437, nxpk= 25, iat= -1, 711, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 713, 714, &end # # 47 GLU QB 47 GLU HA 3.50 (# 1438:25 Unique 2.33, 2.74 A) &rst ixpk= 1438, nxpk= 25, iat= -1, 774, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 776, 777, &end # # 0 AMB 25-3:1439 47 GLU HA 3.50 (# 1439:25 Single Ambig) &rst ixpk= 1439, nxpk= 25, iat= -1, 774, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 779, 780,1281,1282, &end # # 0 AMB 25-3:1440 47 GLU HA 4.50 (# 1440:25 Single Ambig) &rst ixpk= 1440, nxpk= 25, iat= -1, 774, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 779, 780,1281,1282, &end # # 3 GLN HG- 3 GLN HA 4.50 (# 1441:25 Unique 2.44, 2.98 A) &rst ixpk= 1441, nxpk= 25, iat= -1, 42, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 47, 48, &end # # 0 AMB 25-3:1442 3 GLN HA 3.50 (# 1442:25 Single Ambig) &rst ixpk= 1442, nxpk= 25, iat= -1, 42, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 779, 780, 44, &end # # 3 GLN HB3 3 GLN HA 3.50 (# 1443:25 Unique 3.03, 3.05 A) &rst ixpk= 1443, nxpk= 25, iat= 45, 42, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 4 TYR HB3 4 TYR HA 3.50 (# 1444:25 Unique 2.40, 2.43 A) &rst ixpk= 1444, nxpk= 25, iat= 62, 59, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 4 TYR HB2 4 TYR HA 3.50 (# 1445:25 Unique 2.30, 2.42 A) &rst ixpk= 1445, nxpk= 25, iat= 61, 59, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 36 ASN HB2 36 ASN HA 3.50 (# 1446:25 Unique 2.29, 2.34 A) &rst ixpk= 1446, nxpk= 25, iat= 604, 602, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 42 VAL QG+ 36 ASN HA 3.50 (# 1447:25 Unique 2.55, 4.16 A) &rst ixpk= 1447, nxpk= 25, iat= -1, 602, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 699, 700, 701, 703, 704, 705, &end # # 9 ASP HB3 9 ASP HA 4.50 (# 1448:25 Unique 3.02, 3.03 A) &rst ixpk= 1448, nxpk= 25, iat= 161, 158, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 41 ARG HG+ 9 ASP HA 4.50 (# 1449:25 Unique 2.50, 2.90 A) &rst ixpk= 1449, nxpk= 25, iat= -1, 158, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 676, 677, &end # # 12 VAL QG- 9 ASP HA 3.50 (# 1450:25 Unique 3.10, 4.35 A) &rst ixpk= 1450, nxpk= 25, iat= -1, 158, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 205, 206, 207, 209, 210, 211, &end # # 46 ALA QB 46 ALA HA 2.80 (# 1451:25 Unique 2.37, 2.66 A) &rst ixpk= 1451, nxpk= 25, iat= -1, 764, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 766, 767, 768, &end # # 0 AMB 25-3:1454 7 ILE HG1- 5.50 (# 1454:25 Single Ambig) &rst ixpk= 1454, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.21, r4= 9.71, igr1= 737, 738, 739, 146, 147, 148, 150, 151, 152,1144, 1145, igr2= 131, 132, &end # # 72 ILE HG1+ 72 ILE HB 3.50 (# 1456:25 Unique 2.46, 2.77 A) &rst ixpk= 1456, nxpk= 25, iat= -1,1138, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1144,1145, &end # # 44 ILE HA 34 VAL HA 2.80 (# 1457:25 Unique 2.20, 2.26 A) &rst ixpk= 1457, nxpk= 25, iat= 726, 564, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 87 SER HB2 87 SER HA 4.50 (# 1459:25 Unique 2.60, 2.78 A) &rst ixpk= 1459, nxpk= 25, iat=1378,1376, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 87 SER HB3 87 SER HA 3.50 (# 1460:25 Unique 2.19, 2.28 A) &rst ixpk= 1460, nxpk= 25, iat=1379,1376, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 87 SER HN 87 SER HA 3.50 (# 1461:25 Unique 2.89, 2.97 A) &rst ixpk= 1461, nxpk= 25, iat=1374,1376, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 88 ILE HN 87 SER HA 2.80 (# 1462:25 Unique 2.15, 2.22 A) &rst ixpk= 1462, nxpk= 25, iat=1385,1376, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 36 ASN HB3 36 ASN HA 3.50 (# 1466:25 Unique 3.00, 3.02 A) &rst ixpk= 1466, nxpk= 25, iat= 605, 602, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 89 VAL QG- 33 TRP HB+ 3.50 (# 1468:25 Unique 2.23, 4.92 A) &rst ixpk= 1468, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1=1410,1411,1412,1414,1415,1416, igr2= 542, 543, &end # # 83 HIS HN 82 GLY HA+ 4.50 (# 1470:25 Unique 2.50, 3.21 A) &rst ixpk= 1470, nxpk= 25, iat=1296, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1291,1292, &end # # 30 LEU QD+ 30 LEU HB3 3.50 (# 1473:25 Unique 2.43, 3.35 A) &rst ixpk= 1473, nxpk= 25, iat= -1, 507, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 511, 512, 513, 515, 516, 517, &end # # 30 LEU QD- 30 LEU HB2 4.50 (# 1475:25 Unique 2.48, 3.54 A) &rst ixpk= 1475, nxpk= 25, iat= -1, 506, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 511, 512, 513, 515, 516, 517, &end # # 45 LEU HG 45 LEU HB+ 3.50 (# 1476:25 Unique 2.48, 2.78 A) &rst ixpk= 1476, nxpk= 25, iat= 750, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 747, 748, &end # # 45 LEU HG 45 LEU HB- 4.50 (# 1477:25 Unique 2.48, 2.78 A) &rst ixpk= 1477, nxpk= 25, iat= 750, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 747, 748, &end # # 45 LEU QD- 45 LEU HB+ 3.50 (# 1478:25 Unique 2.31, 3.33 A) &rst ixpk= 1478, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 752, 753, 754, 756, 757, 758, igr2= 747, 748, &end # # 45 LEU QD- 45 LEU HB- 3.50 (# 1479:25 Unique 2.31, 3.33 A) &rst ixpk= 1479, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 752, 753, 754, 756, 757, 758, igr2= 747, 748, &end # # 7 ILE HG1+ 5 ARG HD- 3.50 (# 1480:25 Unique 3.68, 4.95 A) &rst ixpk= 1480, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 131, 132, igr2= 88, 89, &end # # 5 ARG HB3 5 ARG HD+ 4.50 (# 1481:25 Unique 2.42, 2.76 A) &rst ixpk= 1481, nxpk= 25, iat= 83, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 88, 89, &end # # 78 ARG HA 78 ARG QD 3.50 (# 1482:25 Unique 2.13, 2.97 A) &rst ixpk= 1482, nxpk= 25, iat=1222, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1230,1231, &end # # 30 LEU HN 30 LEU HB2 4.50 (# 1486:25 Unique 2.28, 2.36 A) &rst ixpk= 1486, nxpk= 25, iat= 502, 506, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 53 LEU QD+ 53 LEU HB3 4.50 (# 1488:25 Unique 2.42, 3.13 A) &rst ixpk= 1488, nxpk= 25, iat= -1, 852, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 856, 857, 858, 860, 861, 862, &end # # 53 LEU HA 53 LEU HB3 4.50 (# 1489:25 Unique 2.53, 2.55 A) &rst ixpk= 1489, nxpk= 25, iat= 849, 852, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 53 LEU HG 53 LEU HB2 4.50 (# 1491:25 Unique 2.42, 2.49 A) &rst ixpk= 1491, nxpk= 25, iat= 854, 851, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 17 PHE HA 17 PHE HB+ 3.50 (# 1492:25 Unique 2.52, 2.78 A) &rst ixpk= 1492, nxpk= 25, iat= 264, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 266, 267, &end # # 17 PHE HN 17 PHE HB+ 4.50 (# 1493:25 Unique 2.15, 2.49 A) &rst ixpk= 1493, nxpk= 25, iat= 262, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 266, 267, &end # # 90 TYR HN 90 TYR HB2 4.50 (# 1494:25 Unique 2.36, 2.51 A) &rst ixpk= 1494, nxpk= 25, iat=1420,1424, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 23 MET HA 26 ASP HB3 4.50 (# 1495:25 Unique 2.37, 2.44 A) &rst ixpk= 1495, nxpk= 25, iat= 382, 427, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 35 LYS HG- 35 LYS HB3 4.50 (# 1496:25 Unique 2.37, 2.75 A) &rst ixpk= 1496, nxpk= 25, iat= -1, 583, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 585, 586, &end # # 21 VAL HN 20 PHE HB+ 4.50 (# 1498:25 Unique 2.56, 3.34 A) &rst ixpk= 1498, nxpk= 25, iat= 347, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 331, 332, &end # # 21 VAL HN 20 PHE HB- 4.50 (# 1499:25 Unique 2.56, 3.34 A) &rst ixpk= 1499, nxpk= 25, iat= 347, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 331, 332, &end # # 88 ILE HA 88 ILE HB 4.50 (# 1500:25 Unique 3.04, 3.05 A) &rst ixpk= 1500, nxpk= 25, iat=1387,1389, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 35 LYS HA 35 LYS HB2 3.50 (# 1501:25 Unique 2.29, 2.38 A) &rst ixpk= 1501, nxpk= 25, iat= 580, 582, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 35 LYS HG+ 35 LYS HB2 3.50 (# 1502:25 Unique 2.39, 2.78 A) &rst ixpk= 1502, nxpk= 25, iat= -1, 582, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 585, 586, &end # # 35 LYS HG- 35 LYS HB2 3.50 (# 1503:25 Unique 2.39, 2.78 A) &rst ixpk= 1503, nxpk= 25, iat= -1, 582, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 585, 586, &end # # 76 GLU HA 76 GLU QG 5.50 (# 1504:25 Unique 2.40, 3.43 A) &rst ixpk= 1504, nxpk= 25, iat=1196, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1201,1202, &end # # 76 GLU HN 76 GLU QG 3.50 (# 1505:25 Unique 2.50, 3.48 A) &rst ixpk= 1505, nxpk= 25, iat=1194, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1201,1202, &end # # 3 GLN HA 3 GLN HG- 4.50 (# 1506:25 Unique 2.44, 2.98 A) &rst ixpk= 1506, nxpk= 25, iat= 42, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 47, 48, &end # # 3 GLN HE2+ 3 GLN HG- 4.50 (# 1507:25 Unique 2.53, 3.57 A) &rst ixpk= 1507, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 52, 53, igr2= 47, 48, &end # # 4 TYR HN 3 GLN HG+ 4.50 (# 1508:25 Unique 2.47, 2.99 A) &rst ixpk= 1508, nxpk= 25, iat= 57, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 47, 48, &end # # 42 VAL HA 42 VAL HB 4.50 (# 1509:25 Unique 3.02, 3.04 A) &rst ixpk= 1509, nxpk= 25, iat= 695, 697, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 25-3:1510 42 VAL HB 4.50 (# 1510:25 Single Ambig) &rst ixpk= 1510, nxpk= 25, iat= -1, 697, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 146, 147, 148, 150, 151, 152, 737, 738, 739, &end # # 54 GLN HN 54 GLN HG- 4.50 (# 1511:25 Unique 2.54, 3.20 A) &rst ixpk= 1511, nxpk= 25, iat= 866, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 873, 874, &end # # 54 GLN HA 54 GLN HG+ 4.50 (# 1512:25 Unique 2.65, 3.27 A) &rst ixpk= 1512, nxpk= 25, iat= 868, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 873, 874, &end # # 77 SER HB- 3 GLN HB2 4.50 (# 1513:25 Unique 2.91, 4.31 A) &rst ixpk= 1513, nxpk= 25, iat= -1, 44, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1213,1214, &end # # 0 AMB 25-3:1514 3 GLN HB2 4.50 (# 1514:25 Single Ambig) &rst ixpk= 1514, nxpk= 25, iat= -1, 44, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 40,1244, &end # # 8 VAL HA 8 VAL HB 4.50 (# 1515:25 Unique 3.03, 3.04 A) &rst ixpk= 1515, nxpk= 25, iat= 142, 144, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 25-3:1516 0 AMB 25-1:1516 3.50 (# 1516:25 Double Ambig) &rst ixpk= 1516, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 624, 625,1213,1214, igr2= 713, 714, 45, &end # # 88 ILE QD1 22 GLN QG 4.50 (# 1517:25 Unique 2.57, 4.24 A) &rst ixpk= 1517, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1398,1399,1400, igr2= 370, 371, &end # # 37 ARG HN 37 ARG HB2 4.50 (# 1518:25 Unique 2.27, 2.37 A) &rst ixpk= 1518, nxpk= 25, iat= 614, 618, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 39 ASP HN 37 ARG HB3 4.50 (# 1519:25 Unique 2.33, 2.51 A) &rst ixpk= 1519, nxpk= 25, iat= 650, 619, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 25-3:1520 0 AMB 25-1:1520 4.50 (# 1520:25 Double Ambig) &rst ixpk= 1520, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 621, 622, 401, igr2= 619, 404, 405, &end # # 33 TRP HE3 33 TRP HB+ 5.50 (# 1521:25 Unique 2.52, 3.34 A) &rst ixpk= 1521, nxpk= 25, iat= 557, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 542, 543, &end # # 83 HIS HA 83 HIS HB3 4.50 (# 1522:25 Unique 2.23, 2.67 A) &rst ixpk= 1522, nxpk= 25, iat=1298,1301, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 5 ARG HD- 5 ARG HB2 4.50 (# 1525:25 Unique 2.45, 3.07 A) &rst ixpk= 1525, nxpk= 25, iat= -1, 82, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 88, 89, &end # # 5 ARG HA 5 ARG HB3 5.50 (# 1526:25 Unique 3.04, 3.04 A) &rst ixpk= 1526, nxpk= 25, iat= 80, 83, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 54 GLN HA 57 VAL HB 4.50 (# 1527:25 Unique 3.32, 4.21 A) &rst ixpk= 1527, nxpk= 25, iat= 868, 918, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 28 ARG HD- 28 ARG HB2 4.50 (# 1528:25 Unique 2.34, 3.11 A) &rst ixpk= 1528, nxpk= 25, iat= -1, 460, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 466, 467, &end # # 65 PRO HD- 65 PRO HB- 4.50 (# 1530:25 Unique 2.75, 3.68 A) &rst ixpk= 1530, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1026,1027, igr2=1032,1033, &end # # 78 ARG QD 78 ARG HB- 3.50 (# 1532:25 Unique 2.36, 3.46 A) &rst ixpk= 1532, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1230,1231, igr2=1224,1225, &end # # 78 ARG HA 78 ARG HB- 4.50 (# 1533:25 Unique 2.40, 2.78 A) &rst ixpk= 1533, nxpk= 25, iat=1222, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1224,1225, &end # # 57 VAL QG+ 57 VAL HA 2.80 (# 1534:25 Unique 2.42, 3.43 A) &rst ixpk= 1534, nxpk= 25, iat= -1, 916, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 920, 921, 922, 924, 925, 926, &end # # 57 VAL HN 57 VAL HA 4.50 (# 1535:25 Unique 2.83, 2.84 A) &rst ixpk= 1535, nxpk= 25, iat= 914, 916, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 60 VAL HN 57 VAL HA 5.50 (# 1536:25 Unique 2.81, 2.98 A) &rst ixpk= 1536, nxpk= 25, iat= 955, 916, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 35 LYS HE+ 35 LYS HD+ 4.50 (# 1537:25 Unique 2.25, 2.72 A) &rst ixpk= 1537, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 591, 592, igr2= 588, 589, &end # # 35 LYS HB3 35 LYS HD- 4.50 (# 1538:25 Unique 2.33, 2.94 A) &rst ixpk= 1538, nxpk= 25, iat= 583, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 588, 589, &end # # 35 LYS HE- 35 LYS HD- 4.50 (# 1539:25 Unique 2.25, 2.72 A) &rst ixpk= 1539, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 591, 592, igr2= 588, 589, &end # # 68 LYS QE 68 LYS QD 2.80 (# 1540:25 Unique 2.32, 2.73 A) &rst ixpk= 1540, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1=1083,1084, igr2=1080,1081, &end # # 68 LYS HN 11 ARG HB- 4.50 (# 1541:25 Unique 2.26, 3.27 A) &rst ixpk= 1541, nxpk= 25, iat=1070, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 179, 180, &end # # 80 LEU HN 80 LEU HG 3.50 (# 1542:25 Unique 2.34, 2.74 A) &rst ixpk= 1542, nxpk= 25, iat=1255,1262, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 29 LYS QE 29 LYS HD- 4.50 (# 1544:25 Unique 2.34, 2.70 A) &rst ixpk= 1544, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 493, 494, igr2= 490, 491, &end # # 11 ARG HD+ 11 ARG HB+ 4.50 (# 1546:25 Unique 2.36, 3.23 A) &rst ixpk= 1546, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 185, 186, igr2= 179, 180, &end # # 5 ARG HD- 5 ARG HG- 4.50 (# 1547:25 Unique 2.31, 2.72 A) &rst ixpk= 1547, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 88, 89, igr2= 85, 86, &end # # 88 ILE HN 88 ILE HG1- 3.50 (# 1548:25 Unique 2.40, 3.31 A) &rst ixpk= 1548, nxpk= 25, iat=1385, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1395,1396, &end # # 37 ARG HN 37 ARG HG- 4.50 (# 1549:25 Unique 2.75, 3.54 A) &rst ixpk= 1549, nxpk= 25, iat= 614, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 621, 622, &end # # 0 AMB 25-3:1550 0 AMB 25-1:1550 3.50 (# 1550:25 Double Ambig) &rst ixpk= 1550, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 619, 404, 405, igr2= 621, 622, 401, &end # # 37 ARG HD- 37 ARG HG- 3.50 (# 1551:25 Unique 2.36, 2.65 A) &rst ixpk= 1551, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 624, 625, igr2= 621, 622, &end # # 55 SER HN 54 GLN HB3 4.50 (# 1552:25 Unique 2.92, 2.95 A) &rst ixpk= 1552, nxpk= 25, iat= 883, 871, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 55 SER HN 54 GLN HB2 4.50 (# 1553:25 Unique 2.36, 2.44 A) &rst ixpk= 1553, nxpk= 25, iat= 883, 870, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 54 GLN HG+ 54 GLN HB2 4.50 (# 1554:25 Unique 2.35, 2.45 A) &rst ixpk= 1554, nxpk= 25, iat= -1, 870, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 873, 874, &end # # 85 ARG HA 85 ARG HG- 4.50 (# 1555:25 Unique 2.52, 3.26 A) &rst ixpk= 1555, nxpk= 25, iat=1332, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1337,1338, &end # # 3 GLN HN 2 LEU QD+ 4.50 (# 1557:25 Unique 1.95, 3.92 A) &rst ixpk= 1557, nxpk= 25, iat= 40, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 30, 31, 32, 34, 35, 36, &end # # 27 LYS HE- 27 LYS QG 3.50 (# 1558:25 Unique 2.31, 3.54 A) &rst ixpk= 1558, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 447, 448, igr2= 441, 442, &end # # 56 PHE HB3 53 LEU QD+ 4.50 (# 1566:25 Unique 3.40, 5.62 A) &rst ixpk= 1566, nxpk= 25, iat= 899, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 856, 857, 858, 860, 861, 862, &end # # 47 GLU HA 53 LEU QD+ 4.50 (# 1567:25 Unique 2.65, 4.30 A) &rst ixpk= 1567, nxpk= 25, iat= 774, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 856, 857, 858, 860, 861, 862, &end # # 4 TYR QD 53 LEU QD+ 4.50 (# 1568:25 Unique 3.02, 4.71 A) &rst ixpk= 1568, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 65, 74, igr2= 856, 857, 858, 860, 861, 862, &end # # 48 GLY HN 53 LEU QD+ 4.50 (# 1569:25 Unique 2.24, 4.19 A) &rst ixpk= 1569, nxpk= 25, iat= 787, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 856, 857, 858, 860, 861, 862, &end # # 22 GLN HN 21 VAL QG+ 4.50 (# 1572:25 Unique 3.49, 4.63 A) &rst ixpk= 1572, nxpk= 25, iat= 363, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 353, 354, 355, 357, 358, 359, &end # # 13 GLN HE2- 42 VAL QG+ 4.50 (# 1573:25 Unique 3.14, 5.46 A) &rst ixpk= 1573, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 227, 228, igr2= 699, 700, 701, 703, 704, 705, &end # # 54 GLN HG+ 54 GLN HA 4.50 (# 1574:25 Unique 2.65, 3.27 A) &rst ixpk= 1574, nxpk= 25, iat= -1, 868, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 873, 874, &end # # 23 MET HN 22 GLN HA 4.50 (# 1577:25 Unique 3.62, 3.62 A) &rst ixpk= 1577, nxpk= 25, iat= 380, 365, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 86 PHE QE 22 GLN HA 4.50 (# 1578:25 Unique 2.59, 4.22 A) &rst ixpk= 1578, nxpk= 25, iat= -1, 365, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1364,1368, &end # # 24 GLU HN 23 MET HA 4.50 (# 1579:25 Unique 3.53, 3.55 A) &rst ixpk= 1579, nxpk= 25, iat= 397, 382, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 56 PHE QD 53 LEU HA 4.50 (# 1581:25 Unique 3.08, 4.57 A) &rst ixpk= 1581, nxpk= 25, iat= -1, 849, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 902, 910, &end # # 0 AMB 25-3:1582 64 SER HA 4.50 (# 1582:25 Single Ambig) &rst ixpk= 1582, nxpk= 25, iat= -1,1016, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 335, 343,1014, &end # # 65 PRO HG+ 64 SER HA 4.50 (# 1583:25 Unique 3.77, 4.45 A) &rst ixpk= 1583, nxpk= 25, iat= -1,1016, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1029,1030, &end # # 18 ARG HB+ 88 ILE QG2 4.50 (# 1584:25 Unique 2.34, 3.73 A) &rst ixpk= 1584, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 286, 287, igr2=1391,1392,1393, &end # # 90 TYR QD 88 ILE QG2 4.50 (# 1585:25 Unique 4.89, 7.18 A) &rst ixpk= 1585, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1428,1437, igr2=1391,1392,1393, &end # # 46 ALA HN 44 ILE QG2 5.50 (# 1586:25 Unique 3.35, 5.19 A) &rst ixpk= 1586, nxpk= 25, iat= 762, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 730, 731, 732, &end # # 0 AMB 25-3:1587 25 ALA QB 5.50 (# 1587:25 Single Ambig) &rst ixpk= 1587, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 521, 434, igr2= 416, 417, 418, &end # # 61 LYS HA 72 ILE QG2 4.50 (# 1588:25 Unique 3.90, 5.27 A) &rst ixpk= 1588, nxpk= 25, iat= 973, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1140,1141,1142, &end # # 72 ILE HA 72 ILE QD1 4.50 (# 1590:25 Unique 4.13, 4.58 A) &rst ixpk= 1590, nxpk= 25, iat=1136, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1147,1148,1149, &end # # 88 ILE HN 88 ILE QD1 4.50 (# 1591:25 Unique 3.75, 4.44 A) &rst ixpk= 1591, nxpk= 25, iat=1385, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1398,1399,1400, &end # # 7 ILE HA 7 ILE QD1 3.50 (# 1592:25 Unique 2.38, 3.25 A) &rst ixpk= 1592, nxpk= 25, iat= 123, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 134, 135, 136, &end # # 43 GLU HA 7 ILE QD1 4.50 (# 1593:25 Unique 2.20, 3.33 A) &rst ixpk= 1593, nxpk= 25, iat= 711, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 134, 135, 136, &end # # 32 GLY HA+ 46 ALA HA 3.50 (# 1594:25 Unique 2.05, 2.78 A) &rst ixpk= 1594, nxpk= 25, iat= -1, 764, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 533, 534, &end # # 65 PRO HB- 65 PRO HD+ 4.50 (# 1595:25 Unique 2.75, 3.68 A) &rst ixpk= 1595, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1032,1033, igr2=1026,1027, &end # # 9 ASP HB2 9 ASP HA 3.50 (# 1596:25 Unique 2.47, 2.52 A) &rst ixpk= 1596, nxpk= 25, iat= 160, 158, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 7 ILE HA 43 GLU HA 3.50 (# 1597:25 Unique 2.37, 2.47 A) &rst ixpk= 1597, nxpk= 25, iat= 123, 711, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 60 VAL HN 59 ALA HA 4.50 (# 1599:25 Unique 3.60, 3.62 A) &rst ixpk= 1599, nxpk= 25, iat= 955, 947, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 80 LEU HN 80 LEU HA 4.50 (# 1600:25 Unique 2.87, 2.92 A) &rst ixpk= 1600, nxpk= 25, iat=1255,1257, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 26 ASP HN 25 ALA HA 4.50 (# 1601:25 Unique 3.55, 3.57 A) &rst ixpk= 1601, nxpk= 25, iat= 422, 414, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 25-3:1602 1 MET QE 4.50 (# 1602:25 Single Ambig) &rst ixpk= 1602, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 6,1291,1292, igr2= 15, 16, 17, &end # # 29 LYS HD- 29 LYS HA 4.50 (# 1606:25 Unique 2.17, 3.81 A) &rst ixpk= 1606, nxpk= 25, iat= -1, 482, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 490, 491, &end # # 31 ALA QB 83 HIS HA 5.50 (# 1607:25 Unique 2.11, 3.70 A) &rst ixpk= 1607, nxpk= 25, iat= -1,1298, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 525, 526, 527, &end # # 75 THR HB 75 THR HA 3.50 (# 1609:25 Unique 2.97, 3.03 A) &rst ixpk= 1609, nxpk= 25, iat=1184,1182, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 56 PHE HN 55 SER HB+ 4.50 (# 1610:25 Unique 2.76, 3.39 A) &rst ixpk= 1610, nxpk= 25, iat= 894, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 887, 888, &end # # 80 LEU HN 79 SER HB2 4.50 (# 1612:25 Unique 3.19, 3.81 A) &rst ixpk= 1612, nxpk= 25, iat=1255,1248, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 87 SER HN 87 SER HB2 4.50 (# 1613:25 Unique 2.65, 3.25 A) &rst ixpk= 1613, nxpk= 25, iat=1374,1378, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 88 ILE HN 87 SER HB3 4.50 (# 1614:25 Unique 2.76, 3.52 A) &rst ixpk= 1614, nxpk= 25, iat=1385,1379, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 25-3:1615 0 AMB 25-1:1615 5.50 (# 1615:25 Double Ambig) &rst ixpk= 1615, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1= 973, 399, igr2= 981, 982, 444, 445, &end # # 58 GLU HA 61 LYS QD 3.50 (# 1616:25 Unique 2.73, 3.59 A) &rst ixpk= 1616, nxpk= 25, iat= 932, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 981, 982, &end # # 21 VAL HA 21 VAL HB 4.50 (# 1617:25 Unique 3.04, 3.04 A) &rst ixpk= 1617, nxpk= 25, iat= 349, 351, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 28 ARG HA 28 ARG HB3 4.50 (# 1618:25 Unique 3.00, 3.03 A) &rst ixpk= 1618, nxpk= 25, iat= 458, 461, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 5 ARG HG+ 5 ARG HB3 3.50 (# 1619:25 Unique 2.57, 2.83 A) &rst ixpk= 1619, nxpk= 25, iat= -1, 83, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 85, 86, &end # # 23 MET HA 23 MET HG+ 4.50 (# 1620:25 Unique 2.42, 2.86 A) &rst ixpk= 1620, nxpk= 25, iat= 382, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 387, 388, &end # # 23 MET HN 23 MET HG+ 4.50 (# 1621:25 Unique 2.45, 2.96 A) &rst ixpk= 1621, nxpk= 25, iat= 380, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 387, 388, &end # # 49 PRO HB- 51 ASN QB 4.50 (# 1625:25 Unique 3.16, 4.94 A) &rst ixpk= 1625, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 801, 802, igr2= 827, 828, &end # # 36 ASN HD2- 36 ASN HB3 4.50 (# 1626:25 Unique 2.24, 3.38 A) &rst ixpk= 1626, nxpk= 25, iat= -1, 605, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 609, 610, &end # # 36 ASN HA 36 ASN HB3 4.50 (# 1627:25 Unique 3.00, 3.02 A) &rst ixpk= 1627, nxpk= 25, iat= 602, 605, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 3 GLN HE2- 81 GLU HG- 4.50 (# 1628:25 Unique 1.91, 5.28 A) &rst ixpk= 1628, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 52, 53, igr2=1281,1282, &end # # 19 TYR HN 19 TYR HB2 3.50 (# 1630:25 Unique 2.43, 2.50 A) &rst ixpk= 1630, nxpk= 25, iat= 306, 310, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 25-3:1632 0 AMB 25-1:1632 4.50 (# 1632:25 Double Ambig) &rst ixpk= 1632, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1= 585, 586, 621, 622, igr2= 591, 592, 591, 592, &end # # 30 LEU HG 30 LEU HB2 4.50 (# 1633:25 Unique 2.40, 2.46 A) &rst ixpk= 1633, nxpk= 25, iat= 509, 506, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 30 LEU HA 30 LEU HB2 4.50 (# 1634:25 Unique 3.04, 3.05 A) &rst ixpk= 1634, nxpk= 25, iat= 504, 506, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 27 LYS QD 28 ARG HD- 3.50 (# 1636:25 Unique 3.60, 5.21 A) &rst ixpk= 1636, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 444, 445, igr2= 466, 467, &end # # 53 LEU HA 56 PHE HB2 4.50 (# 1638:25 Unique 3.05, 3.21 A) &rst ixpk= 1638, nxpk= 25, iat= 849, 898, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 41 ARG QD 9 ASP HB2 4.50 (# 1639:25 Unique 2.79, 3.98 A) &rst ixpk= 1639, nxpk= 25, iat= -1, 160, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 679, 680, &end # # 56 PHE HN 56 PHE HB2 4.50 (# 1640:25 Unique 2.36, 2.46 A) &rst ixpk= 1640, nxpk= 25, iat= 894, 898, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 22 GLN HA 22 GLN HB2 3.50 (# 1642:25 Unique 2.30, 2.31 A) &rst ixpk= 1642, nxpk= 25, iat= 365, 367, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 85 ARG HA 85 ARG HG+ 4.50 (# 1644:25 Unique 2.52, 3.26 A) &rst ixpk= 1644, nxpk= 25, iat=1332, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1337,1338, &end # # 58 GLU QB 59 ALA QB 5.50 (# 1645:25 Unique 4.26, 5.46 A) &rst ixpk= 1645, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 934, 935, igr2= 949, 950, 951, &end # # 0 AMB 25-3:1646 59 ALA QB 4.50 (# 1646:25 Single Ambig) &rst ixpk= 1646, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 997, 998, 447, 448, igr2= 949, 950, 951, &end # # 56 PHE QD 44 ILE QD1 4.50 (# 1649:25 Unique 5.33, 7.29 A) &rst ixpk= 1649, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 902, 910, igr2= 737, 738, 739, &end # # 5 ARG HG+ 7 ILE QD1 4.50 (# 1651:25 Unique 2.93, 4.32 A) &rst ixpk= 1651, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 85, 86, igr2= 134, 135, 136, &end # # 21 VAL HN 21 VAL HA 4.50 (# 1653:25 Unique 2.83, 2.83 A) &rst ixpk= 1653, nxpk= 25, iat= 347, 349, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 25-3:1654 21 VAL HA 4.50 (# 1654:25 Single Ambig) &rst ixpk= 1654, nxpk= 25, iat= -1, 349, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 351, 404, 405, &end # # 22 GLN HB2 22 GLN HA 4.50 (# 1655:25 Unique 2.30, 2.31 A) &rst ixpk= 1655, nxpk= 25, iat= 367, 365, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 25-3:1659 63 GLY HA- 4.50 (# 1659:25 Single Ambig) &rst ixpk= 1659, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1=1098,1099,1100,1102,1103,1104,1098,1099,1100,1102, 1103,1104, igr2=1009,1010, &end # # 63 GLY HN 63 GLY HA- 3.50 (# 1661:25 Unique 2.25, 2.54 A) &rst ixpk= 1661, nxpk= 25, iat=1007, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1009,1010, &end # # 12 VAL QG+ 10 GLY HA- 5.50 (# 1662:25 Unique 2.80, 4.97 A) &rst ixpk= 1662, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 205, 206, 207, 209, 210, 211, igr2= 170, 171, &end # # 69 VAL HA 10 GLY HA+ 4.50 (# 1663:25 Unique 2.27, 3.36 A) &rst ixpk= 1663, nxpk= 25, iat=1094, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 170, 171, &end # # 70 THR QG2 10 GLY HA+ 3.50 (# 1665:25 Unique 2.59, 3.65 A) &rst ixpk= 1665, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1114,1115,1116, igr2= 170, 171, &end # # 12 VAL QG+ 10 GLY HA+ 4.50 (# 1666:25 Unique 2.80, 4.97 A) &rst ixpk= 1666, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 205, 206, 207, 209, 210, 211, igr2= 170, 171, &end # # 10 GLY HN 10 GLY HA+ 3.50 (# 1667:25 Unique 2.48, 2.77 A) &rst ixpk= 1667, nxpk= 25, iat= 168, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 170, 171, &end # # 11 ARG HN 10 GLY HA+ 2.80 (# 1668:25 Unique 2.23, 2.57 A) &rst ixpk= 1668, nxpk= 25, iat= 175, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2= 170, 171, &end # # 46 ALA HA 32 GLY HA+ 3.50 (# 1670:25 Unique 2.05, 2.78 A) &rst ixpk= 1670, nxpk= 25, iat= 764, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 533, 534, &end # # 0 AMB 25-3:1671 0 AMB 25-1:1671 4.50 (# 1671:25 Double Ambig) &rst ixpk= 1671, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 134, 135, 136, 127, 128, 129, igr2= 624, 625, 624, 625, &end # # 28 ARG HB3 28 ARG HD+ 4.50 (# 1672:25 Unique 2.68, 3.86 A) &rst ixpk= 1672, nxpk= 25, iat= 461, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 466, 467, &end # # 45 LEU QD+ 45 LEU HB- 4.50 (# 1675:25 Unique 2.31, 3.33 A) &rst ixpk= 1675, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 752, 753, 754, 756, 757, 758, igr2= 747, 748, &end # # 30 LEU HG 30 LEU HB3 4.50 (# 1676:25 Unique 2.31, 2.71 A) &rst ixpk= 1676, nxpk= 25, iat= 509, 507, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 18 ARG HG+ 18 ARG HD+ 3.50 (# 1678:25 Unique 2.37, 2.59 A) &rst ixpk= 1678, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 289, 290, igr2= 292, 293, &end # # 35 LYS HB3 18 ARG HD- 5.50 (# 1679:25 Unique 5.08, 5.60 A) &rst ixpk= 1679, nxpk= 25, iat= 583, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 292, 293, &end # # 18 ARG HB+ 18 ARG HD- 4.50 (# 1680:25 Unique 2.59, 3.37 A) &rst ixpk= 1680, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 286, 287, igr2= 292, 293, &end # # 29 LYS HD- 29 LYS QE 4.50 (# 1683:25 Unique 2.34, 2.70 A) &rst ixpk= 1683, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 490, 491, igr2= 493, 494, &end # # 29 LYS QB 29 LYS QE 5.50 (# 1684:25 Unique 2.13, 4.48 A) &rst ixpk= 1684, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 484, 485, igr2= 493, 494, &end # # 27 LYS QB 27 LYS HE- 4.50 (# 1685:25 Unique 2.05, 3.94 A) &rst ixpk= 1685, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 438, 439, igr2= 447, 448, &end # # 27 LYS QB 27 LYS HE+ 4.50 (# 1689:25 Unique 2.05, 3.94 A) &rst ixpk= 1689, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 438, 439, igr2= 447, 448, &end # # 56 PHE HA 56 PHE HB3 3.50 (# 1691:25 Unique 3.01, 3.03 A) &rst ixpk= 1691, nxpk= 25, iat= 896, 899, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 39 ASP HA 39 ASP HB3 4.50 (# 1692:25 Unique 2.45, 2.93 A) &rst ixpk= 1692, nxpk= 25, iat= 652, 655, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 39 ASP HN 39 ASP HB3 4.50 (# 1693:25 Unique 2.02, 2.48 A) &rst ixpk= 1693, nxpk= 25, iat= 650, 655, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 26 ASP HN 26 ASP HB2 3.50 (# 1694:25 Unique 2.37, 2.42 A) &rst ixpk= 1694, nxpk= 25, iat= 422, 426, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 90 TYR HA 90 TYR HB3 4.50 (# 1696:25 Unique 2.31, 2.97 A) &rst ixpk= 1696, nxpk= 25, iat=1422,1425, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 25-3:1697 7 ILE HB 2.80 (# 1697:25 Single Ambig) &rst ixpk= 1697, nxpk= 25, iat= -1, 125, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1=1157,1158,1157,1158, &end # # 7 ILE HN 7 ILE HB 3.50 (# 1698:25 Unique 2.72, 2.81 A) &rst ixpk= 1698, nxpk= 25, iat= 121, 125, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 15 VAL HB 66 PHE HB+ 4.50 (# 1699:25 Unique 2.33, 3.17 A) &rst ixpk= 1699, nxpk= 25, iat= 243, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1043,1044, &end # # 15 VAL HB 66 PHE HB- 4.50 (# 1700:25 Unique 2.33, 3.17 A) &rst ixpk= 1700, nxpk= 25, iat= 243, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1043,1044, &end # # 35 LYS HD+ 35 LYS HB2 4.50 (# 1703:25 Unique 2.30, 2.88 A) &rst ixpk= 1703, nxpk= 25, iat= -1, 582, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 588, 589, &end # # 45 LEU HG 3 GLN HG- 4.50 (# 1705:25 Unique 3.85, 4.31 A) &rst ixpk= 1705, nxpk= 25, iat= 750, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 47, 48, &end # # 45 LEU QD+ 3 GLN HG- 4.50 (# 1706:25 Unique 2.41, 4.46 A) &rst ixpk= 1706, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 752, 753, 754, 756, 757, 758, igr2= 47, 48, &end # # 7 ILE QD1 43 GLU HG+ 4.50 (# 1709:25 Unique 2.19, 3.64 A) &rst ixpk= 1709, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 134, 135, 136, igr2= 716, 717, &end # # 0 AMB 25-3:1713 0 AMB 25-1:1713 4.50 (# 1713:25 Double Ambig) &rst ixpk= 1713, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.79, r4= 8.29, igr1= 127, 128, 129,1264,1265,1266,1268,1269,1270, igr2= 713, 714, 45, &end # # 80 LEU QD- 1 MET HB- 3.50 (# 1714:25 Unique 2.29, 4.98 A) &rst ixpk= 1714, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1=1264,1265,1266,1268,1269,1270, igr2= 8, 9, &end # # 80 LEU QD+ 1 MET HB- 4.50 (# 1715:25 Unique 2.29, 4.98 A) &rst ixpk= 1715, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1=1264,1265,1266,1268,1269,1270, igr2= 8, 9, &end # # 1 MET HA 1 MET HB- 3.50 (# 1719:25 Unique 2.45, 2.77 A) &rst ixpk= 1719, nxpk= 25, iat= 6, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 8, 9, &end # # 2 LEU HN 1 MET HB- 3.50 (# 1720:25 Unique 2.13, 3.18 A) &rst ixpk= 1720, nxpk= 25, iat= 21, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 8, 9, &end # # 3 GLN HE2+ 3 GLN HB3 4.50 (# 1721:25 Unique 3.04, 3.69 A) &rst ixpk= 1721, nxpk= 25, iat= -1, 45, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 52, 53, &end # # 8 VAL HN 8 VAL HB 3.50 (# 1722:25 Unique 2.78, 2.85 A) &rst ixpk= 1722, nxpk= 25, iat= 140, 144, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 54 GLN HN 54 GLN HG+ 3.50 (# 1723:25 Unique 2.54, 3.20 A) &rst ixpk= 1723, nxpk= 25, iat= 866, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 873, 874, &end # # 86 PHE HB3 22 GLN QG 5.50 (# 1724:25 Unique 3.33, 4.55 A) &rst ixpk= 1724, nxpk= 25, iat=1359, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 370, 371, &end # # 19 TYR HA 22 GLN QG 4.50 (# 1725:25 Unique 4.20, 4.78 A) &rst ixpk= 1725, nxpk= 25, iat= 308, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 370, 371, &end # # 37 ARG HD- 37 ARG HB3 4.50 (# 1728:25 Unique 2.34, 3.30 A) &rst ixpk= 1728, nxpk= 25, iat= -1, 619, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 624, 625, &end # # 37 ARG HD+ 37 ARG HB3 4.50 (# 1729:25 Unique 2.34, 3.30 A) &rst ixpk= 1729, nxpk= 25, iat= -1, 619, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 624, 625, &end # # 0 AMB 25-3:1730 13 GLN HG- 4.50 (# 1730:25 Single Ambig) &rst ixpk= 1730, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 699, 700, 701, 703, 704, 705, 699, 700, 701, 703, 704, 705, igr2= 222, 223, &end # # 13 GLN HB2 13 GLN HG+ 3.50 (# 1731:25 Unique 2.46, 2.49 A) &rst ixpk= 1731, nxpk= 25, iat= 219, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 222, 223, &end # # 66 PHE HB+ 15 VAL HB 3.50 (# 1733:25 Unique 2.33, 3.17 A) &rst ixpk= 1733, nxpk= 25, iat= -1, 243, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1043,1044, &end # # 15 VAL QG- 15 VAL HB 2.80 (# 1734:25 Unique 2.37, 2.65 A) &rst ixpk= 1734, nxpk= 25, iat= -1, 243, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 245, 246, 247, 249, 250, 251, &end # # 15 VAL QG+ 15 VAL HB 2.80 (# 1735:25 Unique 2.37, 2.65 A) &rst ixpk= 1735, nxpk= 25, iat= -1, 243, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 245, 246, 247, 249, 250, 251, &end # # 4 TYR QD 76 GLU QB 5.50 (# 1737:25 Unique 2.63, 6.74 A) &rst ixpk= 1737, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 65, 74, igr2=1198,1199, &end # # 12 VAL HN 12 VAL HB 4.50 (# 1740:25 Unique 3.78, 3.82 A) &rst ixpk= 1740, nxpk= 25, iat= 199, 203, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 60 VAL HN 60 VAL HB 3.50 (# 1741:25 Unique 2.28, 2.37 A) &rst ixpk= 1741, nxpk= 25, iat= 955, 959, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 5 ARG HN 5 ARG HB2 4.50 (# 1742:25 Unique 3.08, 3.19 A) &rst ixpk= 1742, nxpk= 25, iat= 78, 82, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 78 ARG HN 78 ARG HB- 4.50 (# 1744:25 Unique 2.26, 2.96 A) &rst ixpk= 1744, nxpk= 25, iat=1220, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1224,1225, &end # # 35 LYS HG+ 35 LYS HD+ 3.50 (# 1745:25 Unique 2.32, 2.72 A) &rst ixpk= 1745, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 585, 586, igr2= 588, 589, &end # # 61 LYS HG- 58 GLU QB 5.50 (# 1747:25 Unique 4.48, 5.56 A) &rst ixpk= 1747, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 978, 979, igr2= 934, 935, &end # # 29 LYS QB 29 LYS HD- 5.50 (# 1749:25 Unique 2.37, 3.10 A) &rst ixpk= 1749, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 484, 485, igr2= 490, 491, &end # # 11 ARG HD+ 11 ARG HB- 3.50 (# 1752:25 Unique 2.36, 3.23 A) &rst ixpk= 1752, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 185, 186, igr2= 179, 180, &end # # 0 AMB 25-3:1753 78 ARG HG- 3.50 (# 1753:25 Single Ambig) &rst ixpk= 1753, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1= 30, 31, 32, 34, 35, 36, 30, 31, 32, 34, 35, 36, igr2=1227,1228, &end # # 72 ILE HB 72 ILE HG1- 3.50 (# 1754:25 Unique 2.46, 2.77 A) &rst ixpk= 1754, nxpk= 25, iat=1138, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1144,1145, &end # # 49 PRO HD+ 49 PRO HG+ 3.50 (# 1756:25 Unique 2.28, 2.60 A) &rst ixpk= 1756, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 795, 796, igr2= 798, 799, &end # # 5 ARG HB3 5 ARG HG- 2.80 (# 1757:25 Unique 2.57, 2.83 A) &rst ixpk= 1757, nxpk= 25, iat= 83, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2= 85, 86, &end # # 43 GLU HG+ 5 ARG HG- 4.50 (# 1758:25 Unique 2.83, 3.78 A) &rst ixpk= 1758, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 716, 717, igr2= 85, 86, &end # # 24 GLU HN 24 GLU HB2 3.50 (# 1759:25 Unique 2.23, 2.36 A) &rst ixpk= 1759, nxpk= 25, iat= 397, 401, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 34 VAL QG+ 88 ILE HG1+ 3.50 (# 1762:25 Unique 2.63, 4.66 A) &rst ixpk= 1762, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 568, 569, 570, 572, 573, 574, igr2=1395,1396, &end # # 88 ILE HA 88 ILE HG1+ 3.50 (# 1763:25 Unique 2.66, 2.83 A) &rst ixpk= 1763, nxpk= 25, iat=1387, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1395,1396, &end # # 78 ARG QD 2 LEU QD+ 4.50 (# 1766:25 Unique 2.25, 4.97 A) &rst ixpk= 1766, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1=1230,1231, igr2= 30, 31, 32, 34, 35, 36, &end # # 50 GLU HA 2 LEU QD+ 4.50 (# 1767:25 Unique 2.24, 4.65 A) &rst ixpk= 1767, nxpk= 25, iat= 810, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 30, 31, 32, 34, 35, 36, &end # # 3 GLN HG+ 45 LEU QD+ 3.50 (# 1768:25 Unique 2.41, 4.46 A) &rst ixpk= 1768, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 47, 48, igr2= 752, 753, 754, 756, 757, 758, &end # # 0 AMB 25-3:1769 0 AMB 25-1:1769 5.50 (# 1769:25 Double Ambig) &rst ixpk= 1769, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.99, r4=10.49, igr1= 83, 776, 777, igr2= 752, 753, 754, 756, 757, 758, 752, 753, 754, 756, 757, 758, &end # # 47 GLU HG- 45 LEU QD+ 3.50 (# 1770:25 Unique 2.82, 5.32 A) &rst ixpk= 1770, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 779, 780, igr2= 752, 753, 754, 756, 757, 758, &end # # 47 GLU HG- 45 LEU QD+ 5.50 (# 1771:25 Unique 2.82, 5.32 A) &rst ixpk= 1771, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 779, 780, igr2= 752, 753, 754, 756, 757, 758, &end # # 47 GLU HG- 45 LEU QD+ 5.50 (# 1772:25 Unique 2.82, 5.32 A) &rst ixpk= 1772, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 779, 780, igr2= 752, 753, 754, 756, 757, 758, &end # # 0 AMB 25-3:1773 0 AMB 25-1:1773 5.50 (# 1773:25 Double Ambig) &rst ixpk= 1773, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3=12.00, r4=12.50, igr1= 30, 31, 32, 34, 35, 36, 766, 767, 768, igr2= 856, 857, 858, 860, 861, 862, 856, 857, 858, 860, 861, 862, &end # # 18 ARG HD+ 34 VAL QG- 4.50 (# 1775:25 Unique 3.20, 4.91 A) &rst ixpk= 1775, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 292, 293, igr2= 568, 569, 570, 572, 573, 574, &end # # 35 LYS HG+ 34 VAL QG- 5.50 (# 1776:25 Unique 4.81, 6.77 A) &rst ixpk= 1776, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 585, 586, igr2= 568, 569, 570, 572, 573, 574, &end # # 47 GLU QB 31 ALA QB 2.80 (# 1777:25 Unique 2.16, 4.21 A) &rst ixpk= 1777, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 776, 777, igr2= 525, 526, 527, &end # # 85 ARG HN 31 ALA QB 3.50 (# 1778:25 Unique 2.16, 3.52 A) &rst ixpk= 1778, nxpk= 25, iat=1330, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 525, 526, 527, &end # # 8 VAL HB 12 VAL QG+ 3.50 (# 1780:25 Unique 2.96, 4.29 A) &rst ixpk= 1780, nxpk= 25, iat= 144, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 205, 206, 207, 209, 210, 211, &end # # 10 GLY HA- 12 VAL QG+ 5.50 (# 1781:25 Unique 2.80, 4.97 A) &rst ixpk= 1781, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 170, 171, igr2= 205, 206, 207, 209, 210, 211, &end # # 21 VAL HA 60 VAL QG2 4.50 (# 1782:25 Unique 3.43, 4.38 A) &rst ixpk= 1782, nxpk= 25, iat= 349, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 965, 966, 967, &end # # 0 AMB 25-3:1783 0 AMB 25-1:1783 5.50 (# 1783:25 Double Ambig) &rst ixpk= 1783, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3=12.59, r4=13.09, igr1= 699, 700, 701, 703, 704, 705, 699, 700, 701, 703, 704, 705, igr2= 205, 206, 207, 209, 210, 211, 205, 206, 207, 209, 210, 211, &end # # 0 AMB 25-3:1784 0 AMB 25-1:1784 3.50 (# 1784:25 Double Ambig) &rst ixpk= 1784, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1= 671, 177, igr2= 205, 206, 207, 209, 210, 211, 205, 206, 207, 209, 210, 211, &end # # 69 VAL HA 0 AMB 25-1:1785 2.80 (# 1785:25 Single Ambig) &rst ixpk= 1785, nxpk= 25, iat=1094, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr2=1098,1099,1100,1102,1103,1104,1098,1099,1100,1102, 1103,1104, &end # # 6 ILE HA 74 VAL QG- 4.50 (# 1786:25 Unique 3.54, 4.81 A) &rst ixpk= 1786, nxpk= 25, iat= 104, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2=1170,1171,1172,1174,1175,1176, &end # # 0 AMB 25-3:1787 0 AMB 25-1:1787 4.50 (# 1787:25 Double Ambig) &rst ixpk= 1787, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.30, r4=10.80, igr1= 961, 962, 963,1147,1148,1149,1170,1171,1172,1174, 1175,1176, igr2= 146, 147, 148, 150, 151, 152, 920, 921, 922, 924, 925, 926, &end # # 0 AMB 25-3:1788 0 AMB 25-1:1788 3.50 (# 1788:25 Double Ambig) &rst ixpk= 1788, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.01, r4= 8.51, igr1= 205, 206, 207, 209, 210, 211, 205, 206, 207, 209, 210, 211, igr2= 146, 147, 148, 150, 151, 152,1098,1099,1100,1102, 1103,1104, &end # # 50 GLU HA 2 LEU QD- 3.50 (# 1790:25 Unique 2.24, 4.65 A) &rst ixpk= 1790, nxpk= 25, iat= 810, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 30, 31, 32, 34, 35, 36, &end # # 2 LEU HB- 2 LEU QD- 5.50 (# 1791:25 Unique 2.38, 3.30 A) &rst ixpk= 1791, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 25, 26, igr2= 30, 31, 32, 34, 35, 36, &end # # 34 VAL HN 34 VAL HA 4.50 (# 1792:25 Unique 2.95, 2.96 A) &rst ixpk= 1792, nxpk= 25, iat= 562, 564, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 52 ALA HN 51 ASN HA 4.50 (# 1793:25 Unique 3.53, 3.55 A) &rst ixpk= 1793, nxpk= 25, iat= 837, 825, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 54 GLN HN 51 ASN HA 5.50 (# 1794:25 Unique 3.32, 3.43 A) &rst ixpk= 1794, nxpk= 25, iat= 866, 825, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 51 ASN QB 51 ASN HA 2.80 (# 1796:25 Unique 2.45, 2.75 A) &rst ixpk= 1796, nxpk= 25, iat= -1, 825, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 827, 828, &end # # 53 LEU HN 52 ALA HA 4.50 (# 1797:25 Unique 3.55, 3.56 A) &rst ixpk= 1797, nxpk= 25, iat= 847, 839, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 56 PHE HN 56 PHE HA 4.50 (# 1798:25 Unique 2.83, 2.84 A) &rst ixpk= 1798, nxpk= 25, iat= 894, 896, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 67 SER HA 12 VAL HA 5.50 (# 1799:25 Unique 3.98, 4.12 A) &rst ixpk= 1799, nxpk= 25, iat=1061, 201, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 59 ALA HN 56 PHE HA 4.50 (# 1800:25 Unique 3.23, 3.38 A) &rst ixpk= 1800, nxpk= 25, iat= 945, 896, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 57 VAL HN 56 PHE HA 4.50 (# 1801:25 Unique 3.67, 3.68 A) &rst ixpk= 1801, nxpk= 25, iat= 914, 896, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 27 LYS HE- 56 PHE HA 4.50 (# 1802:25 Unique 3.14, 3.78 A) &rst ixpk= 1802, nxpk= 25, iat= -1, 896, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 447, 448, &end # # 61 LYS HG- 58 GLU HA 4.50 (# 1804:25 Unique 2.29, 2.99 A) &rst ixpk= 1804, nxpk= 25, iat= -1, 932, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 978, 979, &end # # 61 LYS HN 58 GLU HA 5.50 (# 1805:25 Unique 3.66, 3.74 A) &rst ixpk= 1805, nxpk= 25, iat= 971, 932, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 63 GLY HA+ 60 VAL HA 4.50 (# 1808:25 Unique 3.40, 4.42 A) &rst ixpk= 1808, nxpk= 25, iat= -1, 957, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1009,1010, &end # # 3 GLN HN 3 GLN HA 5.50 (# 1809:25 Unique 2.95, 2.97 A) &rst ixpk= 1809, nxpk= 25, iat= 40, 42, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 45 LEU QD- 5 ARG HA 5.50 (# 1814:25 Unique 4.14, 4.95 A) &rst ixpk= 1814, nxpk= 25, iat= -1, 80, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 752, 753, 754, 756, 757, 758, &end # # 6 ILE QD1 6 ILE HA 4.50 (# 1816:25 Unique 2.29, 3.26 A) &rst ixpk= 1816, nxpk= 25, iat= -1, 104, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 115, 116, 117, &end # # 74 VAL HA 6 ILE HA 3.50 (# 1817:25 Unique 2.40, 2.47 A) &rst ixpk= 1817, nxpk= 25, iat=1166, 104, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 43 GLU HA 7 ILE HA 3.50 (# 1818:25 Unique 2.37, 2.47 A) &rst ixpk= 1818, nxpk= 25, iat= 711, 123, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 25-3:1822 7 ILE HA 4.50 (# 1822:25 Single Ambig) &rst ixpk= 1822, nxpk= 25, iat= -1, 123, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 131, 132, 734, 735, &end # # 7 ILE HB 7 ILE HA 4.50 (# 1824:25 Unique 3.02, 3.03 A) &rst ixpk= 1824, nxpk= 25, iat= 125, 123, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 8 VAL HA 72 ILE HA 2.80 (# 1825:25 Unique 2.31, 2.35 A) &rst ixpk= 1825, nxpk= 25, iat= 142,1136, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 4 TYR HA 76 GLU HA 2.80 (# 1826:25 Unique 2.02, 2.12 A) &rst ixpk= 1826, nxpk= 25, iat= 59,1196, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 46 ALA HN 46 ALA HA 4.50 (# 1827:25 Unique 2.92, 2.95 A) &rst ixpk= 1827, nxpk= 25, iat= 762, 764, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 20 PHE HN 17 PHE HA 5.50 (# 1830:25 Unique 3.13, 3.31 A) &rst ixpk= 1830, nxpk= 25, iat= 327, 264, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 64 SER HN 17 PHE HA 5.50 (# 1831:25 Unique 2.58, 2.82 A) &rst ixpk= 1831, nxpk= 25, iat=1014, 264, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 13 GLN HN 13 GLN HA 3.50 (# 1833:25 Unique 2.82, 2.84 A) &rst ixpk= 1833, nxpk= 25, iat= 215, 217, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 13 GLN HG- 13 GLN HA 3.50 (# 1834:25 Unique 2.92, 3.31 A) &rst ixpk= 1834, nxpk= 25, iat= -1, 217, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 222, 223, &end # # 13 GLN HB2 13 GLN HA 4.50 (# 1835:25 Unique 3.01, 3.03 A) &rst ixpk= 1835, nxpk= 25, iat= 219, 217, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 42 VAL QG+ 13 GLN HA 4.50 (# 1836:25 Unique 4.76, 6.55 A) &rst ixpk= 1836, nxpk= 25, iat= -1, 217, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 699, 700, 701, 703, 704, 705, &end # # 12 VAL QG+ 15 VAL QG- 5.50 (# 1837:25 Unique 4.28, 7.35 A) &rst ixpk= 1837, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.99, r4=10.49, igr1= 205, 206, 207, 209, 210, 211, igr2= 245, 246, 247, 249, 250, 251, &end # # 60 VAL QG2 6 ILE QG2 4.50 (# 1838:25 Unique 3.51, 5.65 A) &rst ixpk= 1838, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 965, 966, 967, igr2= 108, 109, 110, &end # # 74 VAL QG+ 6 ILE QG2 4.50 (# 1839:25 Unique 2.63, 5.54 A) &rst ixpk= 1839, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1=1170,1171,1172,1174,1175,1176, igr2= 108, 109, 110, &end # # 54 GLN HN 53 LEU HA 5.50 (# 1844:25 Unique 3.60, 3.62 A) &rst ixpk= 1844, nxpk= 25, iat= 866, 849, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 31 ALA HA 86 PHE HA 3.50 (# 1845:25 Unique 2.93, 3.21 A) &rst ixpk= 1845, nxpk= 25, iat= 523,1356, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 86 PHE HN 86 PHE HA 4.50 (# 1846:25 Unique 2.96, 2.97 A) &rst ixpk= 1846, nxpk= 25, iat=1354,1356, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 86 PHE HB3 86 PHE HA 4.50 (# 1847:25 Unique 3.01, 3.03 A) &rst ixpk= 1847, nxpk= 25, iat=1359,1356, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 83 HIS HA 31 ALA QB 5.50 (# 1848:25 Unique 2.11, 3.70 A) &rst ixpk= 1848, nxpk= 25, iat=1298, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 525, 526, 527, &end # # 86 PHE HB3 31 ALA HA 5.50 (# 1850:25 Unique 3.88, 4.23 A) &rst ixpk= 1850, nxpk= 25, iat=1359, 523, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 17 PHE HZ 12 VAL QG+ 4.50 (# 1853:25 Unique 3.87, 5.53 A) &rst ixpk= 1853, nxpk= 25, iat= 274, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 205, 206, 207, 209, 210, 211, &end # # 17 PHE QD 12 VAL QG+ 5.50 (# 1854:25 Unique 2.77, 5.39 A) &rst ixpk= 1854, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 270, 278, igr2= 205, 206, 207, 209, 210, 211, &end # # 12 VAL HN 12 VAL QG+ 4.50 (# 1855:25 Unique 2.37, 3.50 A) &rst ixpk= 1855, nxpk= 25, iat= 199, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 205, 206, 207, 209, 210, 211, &end # # 10 GLY HN 12 VAL QG+ 5.50 (# 1857:25 Unique 2.79, 4.37 A) &rst ixpk= 1857, nxpk= 25, iat= 168, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 205, 206, 207, 209, 210, 211, &end # # 6 ILE HB 6 ILE HG1+ 3.50 (# 1858:25 Unique 2.36, 2.42 A) &rst ixpk= 1858, nxpk= 25, iat= 106, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 112, 113, &end # # 0 AMB 25-3:1859 0 AMB 25-1:1859 4.50 (# 1859:25 Double Ambig) &rst ixpk= 1859, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 104, 80, igr2= 112, 113, 112, 113, &end # # 65 PRO HB- 65 PRO HG- 3.50 (# 1860:25 Unique 2.39, 2.64 A) &rst ixpk= 1860, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1032,1033, igr2=1029,1030, &end # # 34 VAL QG+ 88 ILE HG1- 4.50 (# 1861:25 Unique 2.63, 4.66 A) &rst ixpk= 1861, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 568, 569, 570, 572, 573, 574, igr2=1395,1396, &end # # 88 ILE HA 88 ILE HG1- 4.50 (# 1862:25 Unique 2.66, 2.83 A) &rst ixpk= 1862, nxpk= 25, iat=1387, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1395,1396, &end # # 0 AMB 25-3:1864 17 PHE HB- 4.50 (# 1864:25 Single Ambig) &rst ixpk= 1864, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 699, 700, 701, 703, 704, 705, 699, 700, 701, 703, 704, 705, igr2= 266, 267, &end # # 89 VAL HN 89 VAL QG+ 5.50 (# 1865:25 Unique 2.37, 3.78 A) &rst ixpk= 1865, nxpk= 25, iat=1404, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2=1410,1411,1412,1414,1415,1416, &end # # 33 TRP HB- 89 VAL QG+ 4.50 (# 1867:25 Unique 2.23, 4.92 A) &rst ixpk= 1867, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 542, 543, igr2=1410,1411,1412,1414,1415,1416, &end # # 35 LYS HD+ 89 VAL QG+ 4.50 (# 1869:25 Unique 2.98, 5.36 A) &rst ixpk= 1869, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 588, 589, igr2=1410,1411,1412,1414,1415,1416, &end # # 26 ASP HB3 23 MET HA 4.50 (# 1870:25 Unique 2.37, 2.44 A) &rst ixpk= 1870, nxpk= 25, iat= 427, 382, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 49 PRO HD- 48 GLY HA- 4.50 (# 1871:25 Unique 2.27, 2.79 A) &rst ixpk= 1871, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 795, 796, igr2= 789, 790, &end # # 23 MET HA 23 MET HB3 4.50 (# 1873:25 Unique 2.49, 2.51 A) &rst ixpk= 1873, nxpk= 25, iat= 382, 385, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 65 PRO HA 65 PRO HB- 4.50 (# 1874:25 Unique 2.26, 2.68 A) &rst ixpk= 1874, nxpk= 25, iat=1035, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1032,1033, &end # # 3 GLN HA 3 GLN HG+ 4.50 (# 1875:25 Unique 2.44, 2.98 A) &rst ixpk= 1875, nxpk= 25, iat= 42, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 47, 48, &end # # 45 LEU QD+ 3 GLN HG+ 4.50 (# 1878:25 Unique 2.41, 4.46 A) &rst ixpk= 1878, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 752, 753, 754, 756, 757, 758, igr2= 47, 48, &end # # 48 GLY HN 47 GLU QB 4.50 (# 1880:25 Unique 2.98, 3.79 A) &rst ixpk= 1880, nxpk= 25, iat= 787, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 776, 777, &end # # 1 MET HA 1 MET HG- 4.50 (# 1882:25 Unique 2.42, 3.12 A) &rst ixpk= 1882, nxpk= 25, iat= 6, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 11, 12, &end # # 41 ARG HN 41 ARG HG+ 4.50 (# 1884:25 Unique 2.53, 3.39 A) &rst ixpk= 1884, nxpk= 25, iat= 669, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 676, 677, &end # # 49 PRO HD- 30 LEU QD+ 4.50 (# 1887:25 Unique 2.34, 4.85 A) &rst ixpk= 1887, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 795, 796, igr2= 511, 512, 513, 515, 516, 517, &end # # 56 PHE QD 30 LEU QD+ 4.50 (# 1888:25 Unique 2.16, 5.59 A) &rst ixpk= 1888, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 902, 910, igr2= 511, 512, 513, 515, 516, 517, &end # # 30 LEU HN 30 LEU QD+ 4.50 (# 1889:25 Unique 2.30, 4.08 A) &rst ixpk= 1889, nxpk= 25, iat= 502, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 511, 512, 513, 515, 516, 517, &end # # 10 GLY HA- 69 VAL HA 5.50 (# 1890:25 Unique 2.27, 3.36 A) &rst ixpk= 1890, nxpk= 25, iat= -1,1094, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 170, 171, &end # # 10 GLY HA+ 69 VAL HA 5.50 (# 1891:25 Unique 2.27, 3.36 A) &rst ixpk= 1891, nxpk= 25, iat= -1,1094, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 170, 171, &end # # 69 VAL HA 8 VAL QG+ 4.50 (# 1894:25 Unique 3.28, 5.52 A) &rst ixpk= 1894, nxpk= 25, iat=1094, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 146, 147, 148, 150, 151, 152, &end # # 21 VAL HN 17 PHE HA 4.50 (# 1895:25 Unique 3.80, 3.89 A) &rst ixpk= 1895, nxpk= 25, iat= 347, 264, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 18 ARG HB- 18 ARG HA 4.50 (# 1896:25 Unique 2.55, 2.81 A) &rst ixpk= 1896, nxpk= 25, iat= -1, 284, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 286, 287, &end # # 21 VAL HB 18 ARG HA 4.50 (# 1897:25 Unique 2.56, 2.69 A) &rst ixpk= 1897, nxpk= 25, iat= 351, 284, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 17 PHE QE 42 VAL QG+ 4.50 (# 1899:25 Unique 2.49, 5.77 A) &rst ixpk= 1899, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 272, 276, igr2= 699, 700, 701, 703, 704, 705, &end # # 17 PHE HZ 42 VAL QG+ 5.50 (# 1900:25 Unique 4.91, 6.23 A) &rst ixpk= 1900, nxpk= 25, iat= 274, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 699, 700, 701, 703, 704, 705, &end # # 37 ARG HN 42 VAL QG+ 5.50 (# 1901:25 Unique 4.27, 5.68 A) &rst ixpk= 1901, nxpk= 25, iat= 614, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 699, 700, 701, 703, 704, 705, &end # # 35 LYS HN 42 VAL QG+ 4.50 (# 1902:25 Unique 3.18, 5.22 A) &rst ixpk= 1902, nxpk= 25, iat= 578, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 699, 700, 701, 703, 704, 705, &end # # 0 AMB 25-3:1903 0 AMB 25-1:1903 3.50 (# 1903:25 Double Ambig) &rst ixpk= 1903, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 272, 276,1014, igr2=1009,1010,1009,1010, &end # # 11 ARG HD+ 15 VAL QG+ 4.50 (# 1904:25 Unique 2.30, 4.74 A) &rst ixpk= 1904, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 185, 186, igr2= 245, 246, 247, 249, 250, 251, &end # # 12 VAL HA 15 VAL QG+ 4.50 (# 1905:25 Unique 2.42, 4.34 A) &rst ixpk= 1905, nxpk= 25, iat= 201, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 245, 246, 247, 249, 250, 251, &end # # 4 TYR QD 74 VAL QG- 4.50 (# 1906:25 Unique 3.86, 6.27 A) &rst ixpk= 1906, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 65, 74, igr2=1170,1171,1172,1174,1175,1176, &end # # 73 SER HA 74 VAL QG- 4.50 (# 1907:25 Unique 3.23, 5.42 A) &rst ixpk= 1907, nxpk= 25, iat=1155, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2=1170,1171,1172,1174,1175,1176, &end # # 89 VAL HB 89 VAL QG+ 2.80 (# 1908:25 Unique 2.41, 2.66 A) &rst ixpk= 1908, nxpk= 25, iat=1408, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2=1410,1411,1412,1414,1415,1416, &end # # 76 GLU QG 74 VAL QG+ 4.50 (# 1909:25 Unique 2.40, 6.85 A) &rst ixpk= 1909, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1=1201,1202, igr2=1170,1171,1172,1174,1175,1176, &end # # 74 VAL QG+ 6 ILE QD1 5.50 (# 1911:25 Unique 2.18, 3.53 A) &rst ixpk= 1911, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40, igr1=1170,1171,1172,1174,1175,1176, igr2= 115, 116, 117, &end # # 52 ALA QB 49 PRO HD+ 4.50 (# 1912:25 Unique 2.15, 3.83 A) &rst ixpk= 1912, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 841, 842, 843, igr2= 795, 796, &end # # 6 ILE QD1 4 TYR HB3 4.50 (# 1915:25 Unique 2.46, 4.45 A) &rst ixpk= 1915, nxpk= 25, iat= -1, 62, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 115, 116, 117, &end # # 26 ASP HN 26 ASP HB3 3.50 (# 1916:25 Unique 2.61, 2.67 A) &rst ixpk= 1916, nxpk= 25, iat= 422, 427, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 25-3:1918 2 LEU HG 3.50 (# 1918:25 Single Ambig) &rst ixpk= 1918, nxpk= 25, iat= -1, 28, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 30, 31, 32, 34, 35, 36, 30, 31, 32, 34, 35, 36, &end # # 49 PRO HB+ 52 ALA QB 4.50 (# 1921:25 Unique 2.84, 4.92 A) &rst ixpk= 1921, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 801, 802, igr2= 841, 842, 843, &end # # 28 ARG HD- 52 ALA QB 4.50 (# 1922:25 Unique 2.47, 4.72 A) &rst ixpk= 1922, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 466, 467, igr2= 841, 842, 843, &end # # 1 MET HG- 1 MET HA 4.50 (# 1923:25 Unique 2.42, 3.12 A) &rst ixpk= 1923, nxpk= 25, iat= -1, 6, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 11, 12, &end # # 0 AMB 25-3:1926 44 ILE QD1 2.80 (# 1926:25 Single Ambig) &rst ixpk= 1926, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 106, 728, igr2= 737, 738, 739, &end # # 5 ARG HD+ 7 ILE QD1 4.50 (# 1927:25 Unique 2.35, 4.58 A) &rst ixpk= 1927, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 88, 89, igr2= 134, 135, 136, &end # # 37 ARG HD- 7 ILE QD1 4.50 (# 1928:25 Unique 2.36, 4.33 A) &rst ixpk= 1928, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 624, 625, igr2= 134, 135, 136, &end # # 76 GLU HA 4 TYR HA 3.50 (# 1929:25 Unique 2.02, 2.12 A) &rst ixpk= 1929, nxpk= 25, iat=1196, 59, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 6 ILE HA 74 VAL QG+ 4.50 (# 1931:25 Unique 3.54, 4.81 A) &rst ixpk= 1931, nxpk= 25, iat= 104, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2=1170,1171,1172,1174,1175,1176, &end # # 33 TRP HA 89 VAL QG- 5.50 (# 1933:25 Unique 4.21, 6.55 A) &rst ixpk= 1933, nxpk= 25, iat= 540, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2=1410,1411,1412,1414,1415,1416, &end # # 87 SER HB3 89 VAL QG- 5.50 (# 1934:25 Unique 3.37, 6.46 A) &rst ixpk= 1934, nxpk= 25, iat=1379, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2=1410,1411,1412,1414,1415,1416, &end # # 0 AMB 25-3:1935 7 ILE HA 3.50 (# 1935:25 Single Ambig) &rst ixpk= 1935, nxpk= 25, iat= -1, 123, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 134, 135, 136, 127, 128, 129, &end # # 6 ILE QG2 6 ILE HA 3.50 (# 1936:25 Unique 2.52, 3.13 A) &rst ixpk= 1936, nxpk= 25, iat= -1, 104, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 108, 109, 110, &end # # 88 ILE HG1+ 88 ILE HB 4.50 (# 1937:25 Unique 2.56, 2.83 A) &rst ixpk= 1937, nxpk= 25, iat= -1,1389, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1395,1396, &end # # 1 MET HA 1 MET HB+ 4.50 (# 1940:25 Unique 2.45, 2.77 A) &rst ixpk= 1940, nxpk= 25, iat= 6, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 8, 9, &end # # 80 LEU QD+ 1 MET HB+ 4.50 (# 1942:25 Unique 2.29, 4.98 A) &rst ixpk= 1942, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1=1264,1265,1266,1268,1269,1270, igr2= 8, 9, &end # # 37 ARG HB2 37 ARG HG+ 4.50 (# 1943:25 Unique 2.41, 2.78 A) &rst ixpk= 1943, nxpk= 25, iat= 618, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 621, 622, &end # # 30 LEU QD- 53 LEU HG 4.50 (# 1945:25 Unique 2.44, 4.84 A) &rst ixpk= 1945, nxpk= 25, iat= -1, 854, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 511, 512, 513, 515, 516, 517, &end # # 22 GLN HN 19 TYR HA 4.50 (# 1946:25 Unique 3.18, 3.26 A) &rst ixpk= 1946, nxpk= 25, iat= 363, 308, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 73 SER HN 72 ILE HA 2.80 (# 1947:25 Unique 2.27, 2.28 A) &rst ixpk= 1947, nxpk= 25, iat=1153,1136, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 43 GLU HN 42 VAL QG- 3.50 (# 1948:25 Unique 2.45, 3.95 A) &rst ixpk= 1948, nxpk= 25, iat= 709, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 699, 700, 701, 703, 704, 705, &end # # 0 AMB 25-3:1949 42 VAL QG- 4.50 (# 1949:25 Single Ambig) &rst ixpk= 1949, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 578, 140, igr2= 699, 700, 701, 703, 704, 705, &end # # 27 LYS HE+ 24 GLU HA 4.50 (# 1950:25 Unique 2.70, 4.03 A) &rst ixpk= 1950, nxpk= 25, iat= -1, 399, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 447, 448, &end # # 44 ILE HN 43 GLU HA 2.80 (# 1951:25 Unique 2.11, 2.15 A) &rst ixpk= 1951, nxpk= 25, iat= 724, 711, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 48 GLY HN 47 GLU HA 2.80 (# 1952:25 Unique 2.14, 2.25 A) &rst ixpk= 1952, nxpk= 25, iat= 787, 774, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 22 GLN HN 22 GLN HA 4.50 (# 1953:25 Unique 2.84, 2.85 A) &rst ixpk= 1953, nxpk= 25, iat= 363, 365, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 20 PHE HB+ 20 PHE HA 3.50 (# 1954:25 Unique 2.29, 2.68 A) &rst ixpk= 1954, nxpk= 25, iat= -1, 329, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 331, 332, &end # # 53 LEU HG 53 LEU HA 4.50 (# 1955:25 Unique 2.66, 3.05 A) &rst ixpk= 1955, nxpk= 25, iat= 854, 849, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 70 THR HN 10 GLY HA- 4.50 (# 1957:25 Unique 2.43, 2.96 A) &rst ixpk= 1957, nxpk= 25, iat=1108, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 170, 171, &end # # 70 THR HN 10 GLY HA+ 3.50 (# 1958:25 Unique 2.43, 2.96 A) &rst ixpk= 1958, nxpk= 25, iat=1108, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 170, 171, &end # # 65 PRO HG+ 65 PRO HB- 3.50 (# 1959:25 Unique 2.39, 2.64 A) &rst ixpk= 1959, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1029,1030, igr2=1032,1033, &end # # 32 GLY HN 32 GLY HA- 2.80 (# 1960:25 Unique 2.50, 2.79 A) &rst ixpk= 1960, nxpk= 25, iat= 531, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2= 533, 534, &end # # 47 GLU HA 80 LEU QD- 4.50 (# 1961:25 Unique 3.58, 8.82 A) &rst ixpk= 1961, nxpk= 25, iat= 774, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2=1264,1265,1266,1268,1269,1270, &end # # 76 GLU HN 76 GLU QB 4.50 (# 1965:25 Unique 2.59, 3.51 A) &rst ixpk= 1965, nxpk= 25, iat=1194, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1198,1199, &end # # 41 ARG HN 41 ARG HG- 4.50 (# 1966:25 Unique 2.53, 3.39 A) &rst ixpk= 1966, nxpk= 25, iat= 669, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 676, 677, &end # # 48 GLY HN 48 GLY HA- 4.50 (# 1969:25 Unique 2.75, 2.83 A) &rst ixpk= 1969, nxpk= 25, iat= 787, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 789, 790, &end # # 27 LYS QD 28 ARG HD+ 3.50 (# 1970:25 Unique 3.60, 5.21 A) &rst ixpk= 1970, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 444, 445, igr2= 466, 467, &end # # 43 GLU HB+ 37 ARG HD+ 4.50 (# 1971:25 Unique 2.00, 3.49 A) &rst ixpk= 1971, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 713, 714, igr2= 624, 625, &end # # 7 ILE QD1 5 ARG HD+ 4.50 (# 1972:25 Unique 2.35, 4.58 A) &rst ixpk= 1972, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 134, 135, 136, igr2= 88, 89, &end # # 31 ALA HN 30 LEU HB3 4.50 (# 1973:25 Unique 2.25, 2.44 A) &rst ixpk= 1973, nxpk= 25, iat= 521, 507, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 35 LYS HD- 35 LYS HE+ 4.50 (# 1978:25 Unique 2.25, 2.72 A) &rst ixpk= 1978, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 588, 589, igr2= 591, 592, &end # # 89 VAL QG- 35 LYS HE- 5.50 (# 1979:25 Unique 2.67, 6.60 A) &rst ixpk= 1979, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1=1410,1411,1412,1414,1415,1416, igr2= 591, 592, &end # # 43 GLU HG+ 35 LYS HE+ 4.50 (# 1980:25 Unique 2.20, 4.93 A) &rst ixpk= 1980, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 716, 717, igr2= 591, 592, &end # # 23 MET HB3 23 MET HG- 3.50 (# 1982:25 Unique 2.50, 2.77 A) &rst ixpk= 1982, nxpk= 25, iat= 385, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 387, 388, &end # # 0 AMB 25-3:1986 30 LEU HA 4.50 (# 1986:25 Single Ambig) &rst ixpk= 1986, nxpk= 25, iat= -1, 504, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 789, 790, 789, 790, &end # # 0 AMB 25-3:1988 43 GLU HA 5.50 (# 1988:25 Single Ambig) &rst ixpk= 1988, nxpk= 25, iat= -1, 711, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1= 734, 735, 699, 700, 701, 703, 704, 705, &end # # 73 SER HB+ 7 ILE QG2 5.50 (# 1989:25 Unique 4.46, 5.86 A) &rst ixpk= 1989, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1157,1158, igr2= 127, 128, 129, &end # # 54 GLN HB2 51 ASN HA 5.50 (# 1991:25 Unique 2.32, 2.43 A) &rst ixpk= 1991, nxpk= 25, iat= 870, 825, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 22 GLN HE2+ 87 SER HA 4.50 (# 1992:25 Unique 7.82, 8.40 A) &rst ixpk= 1992, nxpk= 25, iat= -1,1376, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 375, 376, &end # # 35 LYS HD- 89 VAL QG- 5.50 (# 1993:25 Unique 2.98, 5.36 A) &rst ixpk= 1993, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 588, 589, igr2=1410,1411,1412,1414,1415,1416, &end # # 35 LYS HG+ 34 VAL HA 5.50 (# 1996:25 Unique 3.45, 4.77 A) &rst ixpk= 1996, nxpk= 25, iat= -1, 564, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 585, 586, &end # # 66 PHE HB- 15 VAL QG+ 4.50 (# 1997:25 Unique 2.65, 4.60 A) &rst ixpk= 1997, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1=1043,1044, igr2= 245, 246, 247, 249, 250, 251, &end # # 15 VAL HN 15 VAL QG+ 4.50 (# 1999:25 Unique 2.41, 3.57 A) &rst ixpk= 1999, nxpk= 25, iat= 239, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 245, 246, 247, 249, 250, 251, &end # # 18 ARG HD- 34 VAL QG+ 5.50 (# 2000:25 Unique 3.20, 4.91 A) &rst ixpk= 2000, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 292, 293, igr2= 568, 569, 570, 572, 573, 574, &end # # 22 GLN HN 34 VAL QG+ 5.50 (# 2001:25 Unique 3.33, 5.11 A) &rst ixpk= 2001, nxpk= 25, iat= 363, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 568, 569, 570, 572, 573, 574, &end # # 42 VAL HN 42 VAL QG- 4.50 (# 2003:25 Unique 3.12, 4.30 A) &rst ixpk= 2003, nxpk= 25, iat= 693, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 699, 700, 701, 703, 704, 705, &end # # 0 AMB 25-3:2004 42 VAL QG- 5.50 (# 2004:25 Single Ambig) &rst ixpk= 2004, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3=11.22, r4=11.72, igr1= 961, 962, 963, 127, 128, 129, 245, 246, 247, 249, 250, 251, igr2= 699, 700, 701, 703, 704, 705, &end # # 28 ARG HB3 30 LEU QD- 4.50 (# 2007:25 Unique 2.14, 3.77 A) &rst ixpk= 2007, nxpk= 25, iat= 461, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 511, 512, 513, 515, 516, 517, &end # # 53 LEU HN 30 LEU QD- 4.50 (# 2008:25 Unique 3.34, 5.24 A) &rst ixpk= 2008, nxpk= 25, iat= 847, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 511, 512, 513, 515, 516, 517, &end # # 51 ASN HN 50 GLU HA 5.50 (# 2010:25 Unique 3.60, 3.61 A) &rst ixpk= 2010, nxpk= 25, iat= 823, 810, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 17 PHE HB+ 17 PHE HA 5.50 (# 2012:25 Unique 2.52, 2.78 A) &rst ixpk= 2012, nxpk= 25, iat= -1, 264, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 266, 267, &end # # 35 LYS HN 35 LYS HG+ 4.50 (# 2013:25 Unique 2.47, 3.08 A) &rst ixpk= 2013, nxpk= 25, iat= 578, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 585, 586, &end # # 53 LEU HN 53 LEU QD+ 5.50 (# 2016:25 Unique 3.46, 4.52 A) &rst ixpk= 2016, nxpk= 25, iat= 847, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 856, 857, 858, 860, 861, 862, &end # # 0 AMB 25-3:2018 0 AMB 25-1:2018 5.50 (# 2018:25 Double Ambig) &rst ixpk= 2018, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 934, 935, 870, igr2= 887, 888, 887, 888, &end # # 79 SER HN 79 SER HB2 4.50 (# 2021:25 Unique 2.52, 2.65 A) &rst ixpk= 2021, nxpk= 25, iat=1244,1248, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 79 SER HN 79 SER HB3 5.50 (# 2022:25 Unique 3.44, 3.50 A) &rst ixpk= 2022, nxpk= 25, iat=1244,1249, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:2024 0 AMB 25-1:2024 5.50 (# 2024:25 Double Ambig) &rst ixpk= 2024, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.99, r4=10.49, igr1= 795, 796, 849, igr2= 511, 512, 513, 515, 516, 517, 511, 512, 513, 515, 516, 517, &end # # 52 ALA QB 30 LEU QD+ 4.50 (# 2025:25 Unique 2.33, 4.18 A) &rst ixpk= 2025, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 841, 842, 843, igr2= 511, 512, 513, 515, 516, 517, &end # # 4 TYR QD 53 LEU QD- 4.50 (# 2032:25 Unique 3.02, 4.71 A) &rst ixpk= 2032, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 65, 74, igr2= 856, 857, 858, 860, 861, 862, &end # # 3 GLN HB2 77 SER HB+ 4.50 (# 2034:25 Unique 2.91, 4.31 A) &rst ixpk= 2034, nxpk= 25, iat= 44, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1213,1214, &end # # 79 SER HN 77 SER HB+ 5.50 (# 2035:25 Unique 2.42, 3.01 A) &rst ixpk= 2035, nxpk= 25, iat=1244, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1213,1214, &end # # 52 ALA QB 49 PRO HG- 5.50 (# 2036:25 Unique 2.16, 3.59 A) &rst ixpk= 2036, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 841, 842, 843, igr2= 798, 799, &end # # 6 ILE HB 6 ILE HG1- 5.50 (# 2037:25 Unique 2.36, 2.42 A) &rst ixpk= 2037, nxpk= 25, iat= 106, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 112, 113, &end # # 45 LEU HB+ 45 LEU HG 5.50 (# 2038:25 Unique 2.48, 2.78 A) &rst ixpk= 2038, nxpk= 25, iat= -1, 750, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 747, 748, &end # # 45 LEU QD- 5 ARG HG+ 5.50 (# 2039:25 Unique 2.65, 5.36 A) &rst ixpk= 2039, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 752, 753, 754, 756, 757, 758, igr2= 85, 86, &end # # 19 TYR HA 22 GLN HB3 5.50 (# 2041:25 Unique 2.30, 2.37 A) &rst ixpk= 2041, nxpk= 25, iat= 308, 368, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 13 GLN HE2- 13 GLN HG+ 4.50 (# 2043:25 Unique 2.29, 3.37 A) &rst ixpk= 2043, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 227, 228, igr2= 222, 223, &end # # 37 ARG HG+ 37 ARG HB2 3.50 (# 2044:25 Unique 2.41, 2.78 A) &rst ixpk= 2044, nxpk= 25, iat= -1, 618, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 621, 622, &end # # 36 ASN HA 36 ASN HB2 5.50 (# 2046:25 Unique 2.29, 2.34 A) &rst ixpk= 2046, nxpk= 25, iat= 602, 604, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 66 PHE QD 66 PHE HB- 5.50 (# 2047:25 Unique 2.36, 3.09 A) &rst ixpk= 2047, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1047,1055, igr2=1043,1044, &end # # 4 TYR HA 4 TYR HB2 5.50 (# 2048:25 Unique 2.30, 2.42 A) &rst ixpk= 2048, nxpk= 25, iat= 59, 61, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 4 TYR QD 4 TYR HB2 4.50 (# 2049:25 Unique 2.46, 3.10 A) &rst ixpk= 2049, nxpk= 25, iat= -1, 61, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 65, 74, &end # # 4 TYR QD 4 TYR HB3 5.50 (# 2050:25 Unique 2.31, 3.09 A) &rst ixpk= 2050, nxpk= 25, iat= -1, 62, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 65, 74, &end # # 54 GLN HN 53 LEU HB2 5.50 (# 2051:25 Unique 2.52, 2.63 A) &rst ixpk= 2051, nxpk= 25, iat= 866, 851, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 18 ARG HA 18 ARG HD- 5.50 (# 2052:25 Unique 4.30, 4.54 A) &rst ixpk= 2052, nxpk= 25, iat= 284, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 292, 293, &end # # 45 LEU HN 45 LEU HB- 4.50 (# 2053:25 Unique 2.97, 3.07 A) &rst ixpk= 2053, nxpk= 25, iat= 743, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 747, 748, &end # # 71 ASP HN 71 ASP HB- 5.50 (# 2062:25 Unique 2.86, 3.24 A) &rst ixpk= 2062, nxpk= 25, iat=1122, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1126,1127, &end # # 72 ILE HN 71 ASP HB- 5.50 (# 2063:25 Unique 3.75, 3.93 A) &rst ixpk= 2063, nxpk= 25, iat=1134, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1126,1127, &end # # 72 ILE HN 71 ASP HB+ 5.50 (# 2064:25 Unique 3.75, 3.93 A) &rst ixpk= 2064, nxpk= 25, iat=1134, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1126,1127, &end # # 50 GLU QB 50 GLU HG- 2.80 (# 2066:25 Unique 2.37, 2.77 A) &rst ixpk= 2066, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 812, 813, igr2= 815, 816, &end # # 58 GLU QB 58 GLU HG+ 2.80 (# 2069:25 Unique 2.29, 2.67 A) &rst ixpk= 2069, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 934, 935, igr2= 937, 938, &end # # 0 AMB 25-3:2070 0 AMB 25-1:2070 2.80 (# 2070:25 Double Ambig) &rst ixpk= 2070, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94, igr1= 934, 935, 713, 714, igr2= 937, 938, 716, 717, &end # # 5 ARG HB3 75 THR HB 5.50 (# 2072:25 Unique 2.15, 2.29 A) &rst ixpk= 2072, nxpk= 25, iat= 83,1184, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:2076 67 SER QB 4.50 (# 2076:25 Single Ambig) &rst ixpk= 2076, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1=1098,1099,1100,1102,1103,1104,1098,1099,1100,1102, 1103,1104, igr2=1063,1064, &end # # 33 TRP HB+ 87 SER HB3 5.50 (# 2077:25 Unique 4.15, 4.92 A) &rst ixpk= 2077, nxpk= 25, iat= -1,1379, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 542, 543, &end # # 8 VAL QG+ 69 VAL HA 4.50 (# 2078:25 Unique 3.28, 5.52 A) &rst ixpk= 2078, nxpk= 25, iat= -1,1094, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 146, 147, 148, 150, 151, 152, &end # # 65 PRO HD- 64 SER HB2 4.50 (# 2079:25 Unique 2.16, 2.86 A) &rst ixpk= 2079, nxpk= 25, iat= -1,1018, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1026,1027, &end # # 60 VAL QG2 57 VAL QG+ 4.50 (# 2082:25 Unique 3.76, 6.51 A) &rst ixpk= 2082, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 965, 966, 967, igr2= 920, 921, 922, 924, 925, 926, &end # # 0 AMB 25-3:2084 80 LEU QD- 5.50 (# 2084:25 Single Ambig) &rst ixpk= 2084, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.34, r4= 9.84, igr1=1291,1292,1213,1214, igr2=1264,1265,1266,1268,1269,1270, &end # # 88 ILE HB 88 ILE HA 4.50 (# 2085:25 Unique 3.04, 3.05 A) &rst ixpk= 2085, nxpk= 25, iat=1389,1387, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 25-3:2089 0 AMB 25-1:2089 4.50 (# 2089:25 Double Ambig) &rst ixpk= 2089, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 412, 743, igr2= 353, 354, 355, 357, 358, 359, 353, 354, 355, 357, 358, 359, &end # # 62 ASN HN 61 LYS HA 4.50 (# 2091:25 Unique 3.45, 3.50 A) &rst ixpk= 2091, nxpk= 25, iat= 993, 973, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 11 ARG HB- 15 VAL QG+ 4.50 (# 2092:25 Unique 3.98, 5.59 A) &rst ixpk= 2092, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 179, 180, igr2= 245, 246, 247, 249, 250, 251, &end # # 0 AMB 25-3:2094 6 ILE QG2 4.50 (# 2094:25 Single Ambig) &rst ixpk= 2094, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 961, 962, 963,1147,1148,1149, igr2= 108, 109, 110, &end # # 25 ALA QB 25 ALA HA 2.80 (# 2097:25 Unique 2.44, 2.67 A) &rst ixpk= 2097, nxpk= 25, iat= -1, 414, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 416, 417, 418, &end # # 22 GLN QG 25 ALA QB 4.50 (# 2098:25 Unique 3.67, 5.59 A) &rst ixpk= 2098, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 370, 371, igr2= 416, 417, 418, &end # # 6 ILE HG1- 5 ARG HA 5.50 (# 2100:25 Unique 3.55, 4.50 A) &rst ixpk= 2100, nxpk= 25, iat= -1, 80, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 112, 113, &end # # 53 LEU QD- 47 GLU HA 4.50 (# 2101:25 Unique 2.65, 4.30 A) &rst ixpk= 2101, nxpk= 25, iat= -1, 774, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 856, 857, 858, 860, 861, 862, &end # # 3 GLN HG+ 3 GLN HA 4.50 (# 2102:25 Unique 2.44, 2.98 A) &rst ixpk= 2102, nxpk= 25, iat= -1, 42, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 47, 48, &end # # 3 GLN HG- 3 GLN HB2 4.50 (# 2104:25 Unique 2.44, 2.78 A) &rst ixpk= 2104, nxpk= 25, iat= -1, 44, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 47, 48, &end # # 4 TYR QD 2 LEU QD+ 4.50 (# 2105:25 Unique 3.70, 8.16 A) &rst ixpk= 2105, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 65, 74, igr2= 30, 31, 32, 34, 35, 36, &end # # 4 TYR HN 53 LEU QD+ 4.50 (# 2106:25 Unique 2.78, 3.98 A) &rst ixpk= 2106, nxpk= 25, iat= 57, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 856, 857, 858, 860, 861, 862, &end # # 30 LEU HN 25 ALA QB 4.50 (# 2108:25 Unique 3.44, 4.43 A) &rst ixpk= 2108, nxpk= 25, iat= 502, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 416, 417, 418, &end # # 72 ILE QG2 61 LYS QD 4.50 (# 2112:25 Unique 2.80, 5.06 A) &rst ixpk= 2112, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1140,1141,1142, igr2= 981, 982, &end # # 0 AMB 25-3:2113 44 ILE QD1 4.50 (# 2113:25 Single Ambig) &rst ixpk= 2113, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 566, 716, 717, igr2= 737, 738, 739, &end # # 44 ILE HA 44 ILE QD1 4.50 (# 2114:25 Unique 3.97, 4.77 A) &rst ixpk= 2114, nxpk= 25, iat= 726, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 737, 738, 739, &end # # 0 AMB 25-3:2116 0 AMB 25-1:2116 4.50 (# 2116:25 Double Ambig) &rst ixpk= 2116, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.58, r4= 9.08, igr1=1098,1099,1100,1102,1103,1104,1098,1099,1100,1102, 1103,1104, igr2= 170, 171, 170, 171, &end # # 0 AMB 25-3:2118 0 AMB 25-1:2118 5.50 (# 2118:25 Double Ambig) &rst ixpk= 2118, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.49, r4=10.99, igr1= 699, 700, 701, 703, 704, 705, 699, 700, 701, 703, 704, 705, igr2= 222, 223, 222, 223, &end # # 47 GLU HA 3 GLN HA 3.50 (# 2119:25 Unique 2.10, 2.26 A) &rst ixpk= 2119, nxpk= 25, iat= 774, 42, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 5 ARG HA 45 LEU HB+ 4.50 (# 2120:25 Unique 3.50, 4.19 A) &rst ixpk= 2120, nxpk= 25, iat= 80, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 747, 748, &end # # 9 ASP HA 41 ARG HG+ 4.50 (# 2125:25 Unique 2.50, 2.90 A) &rst ixpk= 2125, nxpk= 25, iat= 158, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 676, 677, &end # # 42 VAL HN 41 ARG HG- 4.50 (# 2126:25 Unique 3.28, 3.91 A) &rst ixpk= 2126, nxpk= 25, iat= 693, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 676, 677, &end # # 18 ARG HA 21 VAL QG- 4.50 (# 2127:25 Unique 3.38, 4.54 A) &rst ixpk= 2127, nxpk= 25, iat= 284, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 353, 354, 355, 357, 358, 359, &end # # 0 AMB 25-3:2128 21 VAL QG- 5.50 (# 2128:25 Single Ambig) &rst ixpk= 2128, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.34, r4= 9.84, igr1= 902, 910,1362,1370, igr2= 353, 354, 355, 357, 358, 359, &end # # 37 ARG HD+ 7 ILE QD1 4.50 (# 2129:25 Unique 2.36, 4.33 A) &rst ixpk= 2129, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 624, 625, igr2= 134, 135, 136, &end # # 60 VAL QG1 59 ALA QB 5.50 (# 2130:25 Unique 6.58, 7.63 A) &rst ixpk= 2130, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 961, 962, 963, igr2= 949, 950, 951, &end # # 37 ARG HD+ 37 ARG HG+ 3.50 (# 2134:25 Unique 2.36, 2.65 A) &rst ixpk= 2134, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 624, 625, igr2= 621, 622, &end # # 37 ARG HA 37 ARG HG+ 3.50 (# 2135:25 Unique 2.39, 2.76 A) &rst ixpk= 2135, nxpk= 25, iat= 616, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 621, 622, &end # # 37 ARG HA 37 ARG HG- 4.50 (# 2136:25 Unique 2.39, 2.76 A) &rst ixpk= 2136, nxpk= 25, iat= 616, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 621, 622, &end # # 42 VAL HA 37 ARG HG- 3.50 (# 2137:25 Unique 3.39, 4.79 A) &rst ixpk= 2137, nxpk= 25, iat= 695, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 621, 622, &end # # 37 ARG HD- 37 ARG HG+ 4.50 (# 2138:25 Unique 2.36, 2.65 A) &rst ixpk= 2138, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 624, 625, igr2= 621, 622, &end # # 23 MET HN 23 MET HB3 4.50 (# 2143:25 Unique 3.64, 3.65 A) &rst ixpk= 2143, nxpk= 25, iat= 380, 385, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 5 ARG HN 4 TYR HB3 4.50 (# 2144:25 Unique 2.60, 3.54 A) &rst ixpk= 2144, nxpk= 25, iat= 78, 62, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 55 SER HA 58 GLU HG+ 4.50 (# 2145:25 Unique 2.86, 3.40 A) &rst ixpk= 2145, nxpk= 25, iat= 885, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 937, 938, &end # # 12 VAL QG- 42 VAL HB 4.50 (# 2146:25 Unique 2.68, 4.40 A) &rst ixpk= 2146, nxpk= 25, iat= -1, 697, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 205, 206, 207, 209, 210, 211, &end # # 13 GLN HA 13 GLN HG- 4.50 (# 2147:25 Unique 2.92, 3.31 A) &rst ixpk= 2147, nxpk= 25, iat= 217, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 222, 223, &end # # 35 LYS HB3 35 LYS HG- 4.50 (# 2148:25 Unique 2.37, 2.75 A) &rst ixpk= 2148, nxpk= 25, iat= 583, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 585, 586, &end # # 35 LYS HE- 35 LYS HG+ 4.50 (# 2149:25 Unique 2.25, 3.09 A) &rst ixpk= 2149, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 591, 592, igr2= 585, 586, &end # # 31 ALA HA 86 PHE HB2 5.50 (# 2152:25 Unique 2.30, 2.64 A) &rst ixpk= 2152, nxpk= 25, iat= 523,1358, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 86 PHE HA 86 PHE HB2 5.50 (# 2153:25 Unique 2.41, 2.48 A) &rst ixpk= 2153, nxpk= 25, iat=1356,1358, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 22 GLN QG 86 PHE HB3 5.50 (# 2154:25 Unique 3.33, 4.55 A) &rst ixpk= 2154, nxpk= 25, iat= -1,1359, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 370, 371, &end # # 25 ALA QB 86 PHE HB3 5.50 (# 2155:25 Unique 2.76, 3.48 A) &rst ixpk= 2155, nxpk= 25, iat= -1,1359, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 416, 417, 418, &end # # 86 PHE HN 86 PHE HB2 5.50 (# 2156:25 Unique 2.77, 3.03 A) &rst ixpk= 2156, nxpk= 25, iat=1354,1358, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 27 LYS HE- 56 PHE HB2 5.50 (# 2157:25 Unique 3.29, 4.01 A) &rst ixpk= 2157, nxpk= 25, iat= -1, 898, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 447, 448, &end # # 68 LYS HG- 68 LYS HB+ 4.50 (# 2158:25 Unique 2.26, 2.69 A) &rst ixpk= 2158, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1077,1078, igr2=1074,1075, &end # # 68 LYS HG+ 68 LYS HB+ 5.50 (# 2159:25 Unique 2.26, 2.69 A) &rst ixpk= 2159, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1077,1078, igr2=1074,1075, &end # # 0 AMB 25-3:2160 0 AMB 25-1:2160 5.50 (# 2160:25 Double Ambig) &rst ixpk= 2160, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 627, 227, 228, igr2= 619, 222, 223, &end # # 80 LEU HA 80 LEU QD+ 5.50 (# 2161:25 Unique 2.17, 4.08 A) &rst ixpk= 2161, nxpk= 25, iat=1257, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2=1264,1265,1266,1268,1269,1270, &end # # 34 VAL QG+ 21 VAL QG- 4.50 (# 2162:25 Unique 2.39, 4.93 A) &rst ixpk= 2162, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68, igr1= 568, 569, 570, 572, 573, 574, igr2= 353, 354, 355, 357, 358, 359, &end # # 0 AMB 25-3:2163 0 AMB 25-1:2163 4.50 (# 2163:25 Double Ambig) &rst ixpk= 2163, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.58, r4= 9.08, igr1= 981, 982, 112, 113, igr2= 920, 921, 922, 924, 925, 926, 920, 921, 922, 924, 925, 926, &end # # 60 VAL HB 57 VAL QG+ 5.50 (# 2164:25 Unique 2.90, 4.83 A) &rst ixpk= 2164, nxpk= 25, iat= 959, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 920, 921, 922, 924, 925, 926, &end # # 0 AMB 25-3:2165 0 AMB 25-1:2165 4.50 (# 2165:25 Double Ambig) &rst ixpk= 2165, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68, igr1= 934, 935, 870, igr2= 920, 921, 922, 924, 925, 926, 920, 921, 922, 924, 925, 926, &end # # 0 AMB 25-3:2166 80 LEU QD- 5.50 (# 2166:25 Single Ambig) &rst ixpk= 2166, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40, igr1=1291,1292, 6, igr2=1264,1265,1266,1268,1269,1270, &end # # 22 GLN HB2 88 ILE QD1 4.50 (# 2167:25 Unique 2.69, 3.69 A) &rst ixpk= 2167, nxpk= 25, iat= 367, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1398,1399,1400, &end # # 19 TYR HB3 88 ILE QD1 5.50 (# 2168:25 Unique 4.02, 5.18 A) &rst ixpk= 2168, nxpk= 25, iat= 311, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2=1398,1399,1400, &end # # 19 TYR HB2 88 ILE QD1 5.50 (# 2169:25 Unique 3.22, 4.55 A) &rst ixpk= 2169, nxpk= 25, iat= 310, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2=1398,1399,1400, &end # # 53 LEU HB2 53 LEU HA 4.50 (# 2171:25 Unique 3.03, 3.04 A) &rst ixpk= 2171, nxpk= 25, iat= 851, 849, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 23 MET HA 23 MET HG- 5.50 (# 2172:25 Unique 2.42, 2.86 A) &rst ixpk= 2172, nxpk= 25, iat= 382, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 387, 388, &end # # 23 MET HN 23 MET HG- 5.50 (# 2173:25 Unique 2.45, 2.96 A) &rst ixpk= 2173, nxpk= 25, iat= 380, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 387, 388, &end # # 23 MET HA 23 MET QE 5.50 (# 2175:25 Unique 5.13, 5.72 A) &rst ixpk= 2175, nxpk= 25, iat= 382, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 391, 392, 393, &end # # 36 ASN HN 18 ARG HD+ 5.50 (# 2178:25 Unique 2.68, 3.20 A) &rst ixpk= 2178, nxpk= 25, iat= 600, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 292, 293, &end # # 18 ARG HB+ 18 ARG HD+ 5.50 (# 2179:25 Unique 2.59, 3.37 A) &rst ixpk= 2179, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 286, 287, igr2= 292, 293, &end # # 18 ARG HB+ 18 ARG HA 4.50 (# 2180:25 Unique 2.55, 2.81 A) &rst ixpk= 2180, nxpk= 25, iat= -1, 284, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 286, 287, &end # # 88 ILE QG2 18 ARG HB+ 5.50 (# 2181:25 Unique 2.34, 3.73 A) &rst ixpk= 2181, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1391,1392,1393, igr2= 286, 287, &end # # 88 ILE QG2 18 ARG HB- 4.50 (# 2182:25 Unique 2.34, 3.73 A) &rst ixpk= 2182, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1391,1392,1393, igr2= 286, 287, &end # # 17 PHE HA 20 PHE HB+ 4.50 (# 2183:25 Unique 2.24, 2.94 A) &rst ixpk= 2183, nxpk= 25, iat= 264, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 331, 332, &end # # 66 PHE QD 66 PHE HB+ 5.50 (# 2185:25 Unique 2.36, 3.09 A) &rst ixpk= 2185, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1047,1055, igr2=1043,1044, &end # # 86 PHE HE 21 VAL QG+ 2.80 (# 2190:25 Unique 2.70, 5.73 A) &rst ixpk= 2190, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1=1364,1368, igr2= 353, 354, 355, 357, 358, 359, &end # # 86 PHE QE 25 ALA QB 3.50 (# 2191:25 Unique 3.41, 4.46 A) &rst ixpk= 2191, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1364,1368, igr2= 416, 417, 418, &end # # 57 VAL HA 60 VAL QG1 5.50 (# 2192:25 Unique 3.79, 4.48 A) &rst ixpk= 2192, nxpk= 25, iat= 916, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 961, 962, 963, &end # # 7 ILE HN 6 ILE HA 2.80 (# 2193:25 Unique 2.23, 2.26 A) &rst ixpk= 2193, nxpk= 25, iat= 121, 104, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # 1451 atoms read from pdb file sa_10.pdb.
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