NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type | subtype | subsubtype |
492191 | 2k4k | cing | 1-original | 1 | AMBER | distance | NOE | ambi |
# # 25 VAL MGX 24 PHE HA 5.50 (# 0:20 Unique 3.49, 5.55 A) &rst ixpk= 0, nxpk= 20, iat= -1, 335, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, rk2=20.0, rk3=20.0, ir6=1, ialtd=0, igr1= 359, 360, 361, 363, 364, 365, &end # # 0 AMB 20-3:1 0 AMB 20-1:1 3.50 (# 1:20 Double Ambig) &rst ixpk= 1, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 337, 338,1060,1061,1060,1061, igr2= 335,1090, &end # # 24 PHE HB- 24 PHE HA 4.50 (# 2:20 Unique 2.69, 2.84 A) &rst ixpk= 2, nxpk= 20, iat= -1, 335, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 337, 338, &end # # 34 LEU MDY 24 PHE HA 4.50 (# 3:20 Unique 2.34, 5.55 A) &rst ixpk= 3, nxpk= 20, iat= -1, 335, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 487, 488, 489, 491, 492, 493, &end # # 0 AMB 20-3:4 73 SER HA 4.50 (# 4:20 Single Ambig) &rst ixpk= 4, nxpk= 20, iat= -1,1090, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1106,1054,1055, 938, &end # # 0 AMB 20-3:5 73 SER HA 4.50 (# 5:20 Single Ambig) &rst ixpk= 5, nxpk= 20, iat= -1,1090, r1= 1.30, r2= 1.80, r3= 7.47, r4= 7.97, igr1=1108,1109,1110,1112,1113,1114,1075,1076,1077, 940, 941, 942, 944, 945, 946, 921, 922, 923, 925, 926, 927, &end # # 73 SER HB+ 73 SER HA 3.50 (# 6:20 Unique 2.27, 2.67 A) &rst ixpk= 6, nxpk= 20, iat= -1,1090, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1092,1093, &end # # 0 AMB 20-3:7 75 SER HA 4.50 (# 7:20 Single Ambig) &rst ixpk= 7, nxpk= 20, iat= -1,1120, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 564, 565, 564, 565, &end # # 75 SER HB+ 75 SER HA 4.50 (# 8:20 Unique 2.29, 2.66 A) &rst ixpk= 8, nxpk= 20, iat= -1,1120, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1122,1123, &end # # 0 AMB 20-3:9 75 SER HA 4.50 (# 9:20 Single Ambig) &rst ixpk= 9, nxpk= 20, iat= -1,1120, r1= 1.30, r2= 1.80, r3= 5.88, r4= 6.38, igr1=1142,1143,1144,1155,1156, &end # # 75 SER HB- 75 SER HA 5.50 (# 10:20 Unique 2.29, 2.66 A) &rst ixpk= 10, nxpk= 20, iat= -1,1120, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1122,1123, &end # # 76 ILE HB 75 SER HA 4.50 (# 11:20 Unique 4.63, 4.70 A) &rst ixpk= 11, nxpk= 20, iat=1133,1120, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 20-3:12 60 VAL HA 3.50 (# 12:20 Single Ambig) &rst ixpk= 12, nxpk= 20, iat= -1, 879, r1= 1.30, r2= 1.80, r3= 4.58, r4= 5.08, igr1= 881,1139,1140,1139,1140, &end # # 0 AMB 20-3:13 60 VAL HA 5.50 (# 13:20 Single Ambig) &rst ixpk= 13, nxpk= 20, iat= -1, 879, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1103,1104, 897, 898, &end # # 0 AMB 20-3:14 60 VAL HA 5.50 (# 14:20 Single Ambig) &rst ixpk= 14, nxpk= 20, iat= -1, 879, r1= 1.30, r2= 1.80, r3= 8.20, r4= 8.70, igr1= 897, 898,1176,1177,1178, 773, 774, 775, 777, 778, 779, &end # # 79 THR MG2 60 VAL HA 3.50 (# 15:20 Unique 2.16, 3.96 A) &rst ixpk= 15, nxpk= 20, iat= -1, 879, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1188,1189,1190, &end # # 0 AMB 20-3:16 60 VAL HA 5.50 (# 16:20 Single Ambig) &rst ixpk= 16, nxpk= 20, iat= -1, 879, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1=1192, 900, 901, &end # # 60 VAL MGX 60 VAL HA 4.50 (# 17:20 Unique 2.29, 3.50 A) &rst ixpk= 17, nxpk= 20, iat= -1, 879, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 883, 884, 885, 887, 888, 889, &end # # 60 VAL MGY 60 VAL HA 3.50 (# 18:20 Unique 2.29, 3.50 A) &rst ixpk= 18, nxpk= 20, iat= -1, 879, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 883, 884, 885, 887, 888, 889, &end # # 57 GLU HB+ 57 GLU HA 3.50 (# 19:20 Unique 2.38, 2.76 A) &rst ixpk= 19, nxpk= 20, iat= -1, 831, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 833, 834, &end # # 58 VAL MGX 57 GLU HA 5.50 (# 20:20 Unique 3.80, 5.41 A) &rst ixpk= 20, nxpk= 20, iat= -1, 831, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 850, 851, 852, 854, 855, 856, &end # # 57 GLU HG+ 57 GLU HA 4.50 (# 21:20 Unique 2.25, 2.85 A) &rst ixpk= 21, nxpk= 20, iat= -1, 831, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 836, 837, &end # # 0 AMB 20-3:22 57 GLU HA 4.50 (# 22:20 Single Ambig) &rst ixpk= 22, nxpk= 20, iat= -1, 831, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 200, 201, 200, 201, 194, 195, 194, 195, &end # # 14 LYS HG- 57 GLU HA 5.50 (# 23:20 Unique 2.00, 3.09 A) &rst ixpk= 23, nxpk= 20, iat= -1, 831, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 197, 198, &end # # 59 GLN HG- 59 GLN HA 4.50 (# 24:20 Unique 2.31, 3.38 A) &rst ixpk= 24, nxpk= 20, iat= -1, 862, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 867, 868, &end # # 59 GLN HB- 59 GLN HA 3.50 (# 25:20 Unique 2.35, 2.58 A) &rst ixpk= 25, nxpk= 20, iat= -1, 862, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 864, 865, &end # # 60 VAL MGX 59 GLN HA 4.50 (# 26:20 Unique 3.36, 4.82 A) &rst ixpk= 26, nxpk= 20, iat= -1, 862, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 883, 884, 885, 887, 888, 889, &end # # 59 GLN HB+ 59 GLN HA 4.50 (# 27:20 Unique 2.35, 2.58 A) &rst ixpk= 27, nxpk= 20, iat= -1, 862, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 864, 865, &end # # 59 GLN HG+ 59 GLN HA 4.50 (# 28:20 Unique 2.31, 3.38 A) &rst ixpk= 28, nxpk= 20, iat= -1, 862, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 867, 868, &end # # 27 LEU HG 32 GLN HA 4.50 (# 29:20 Unique 2.85, 3.56 A) &rst ixpk= 29, nxpk= 20, iat= 386, 456, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 26 ALA MB 32 GLN HA 4.50 (# 30:20 Unique 3.99, 4.63 A) &rst ixpk= 30, nxpk= 20, iat= -1, 456, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 373, 374, 375, &end # # 0 AMB 20-3:31 14 LYS HA 2.80 (# 31:20 Single Ambig) &rst ixpk= 31, nxpk= 20, iat= -1, 192, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 194, 195, 194, 195, &end # # 58 VAL MGX 14 LYS HA 5.50 (# 32:20 Unique 2.54, 5.47 A) &rst ixpk= 32, nxpk= 20, iat= -1, 192, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 850, 851, 852, 854, 855, 856, &end # # 57 GLU HB+ 14 LYS HA 4.50 (# 33:20 Unique 3.78, 4.73 A) &rst ixpk= 33, nxpk= 20, iat= -1, 192, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 833, 834, &end # # 14 LYS HG+ 14 LYS HA 4.50 (# 34:20 Unique 2.27, 2.95 A) &rst ixpk= 34, nxpk= 20, iat= -1, 192, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 197, 198, &end # # 0 AMB 20-3:35 32 GLN HA 4.50 (# 35:20 Single Ambig) &rst ixpk= 35, nxpk= 20, iat= -1, 456, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 461, 462, 461, 462, &end # # 32 GLN HB- 32 GLN HA 3.50 (# 36:20 Unique 2.31, 2.69 A) &rst ixpk= 36, nxpk= 20, iat= -1, 456, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 458, 459, &end # # 32 GLN HB+ 32 GLN HA 3.50 (# 37:20 Unique 2.31, 2.69 A) &rst ixpk= 37, nxpk= 20, iat= -1, 456, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 458, 459, &end # # 61 LYS HB- 61 LYS HA 4.50 (# 38:20 Unique 2.32, 2.52 A) &rst ixpk= 38, nxpk= 20, iat= -1, 895, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 897, 898, &end # # 61 LYS HG- 61 LYS HA 4.50 (# 39:20 Unique 2.54, 3.57 A) &rst ixpk= 39, nxpk= 20, iat= -1, 895, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 900, 901, &end # # 61 LYS HB+ 61 LYS HA 4.50 (# 40:20 Unique 2.32, 2.52 A) &rst ixpk= 40, nxpk= 20, iat= -1, 895, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 897, 898, &end # # 0 AMB 20-3:41 61 LYS HA 4.50 (# 41:20 Single Ambig) &rst ixpk= 41, nxpk= 20, iat= -1, 895, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 138, 139, 140, 142, 143, 144, 138, 139, 140, 142, 143, 144, &end # # 15 VAL MGY 14 LYS HA 4.50 (# 42:20 Unique 3.62, 5.59 A) &rst ixpk= 42, nxpk= 20, iat= -1, 192, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 218, 219, 220, 222, 223, 224, &end # # 61 LYS HG+ 61 LYS HA 4.50 (# 43:20 Unique 2.54, 3.57 A) &rst ixpk= 43, nxpk= 20, iat= -1, 895, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 900, 901, &end # # 34 LEU HB+ 34 LEU HA 4.50 (# 44:20 Unique 2.33, 2.67 A) &rst ixpk= 44, nxpk= 20, iat= -1, 480, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 482, 483, &end # # 34 LEU HB- 34 LEU HA 4.50 (# 45:20 Unique 2.33, 2.67 A) &rst ixpk= 45, nxpk= 20, iat= -1, 480, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 482, 483, &end # # 34 LEU HG 34 LEU HA 4.50 (# 46:20 Unique 3.26, 3.35 A) &rst ixpk= 46, nxpk= 20, iat= 485, 480, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 34 LEU MDY 34 LEU HA 4.50 (# 47:20 Unique 2.10, 3.94 A) &rst ixpk= 47, nxpk= 20, iat= -1, 480, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 487, 488, 489, 491, 492, 493, &end # # 62 VAL HA 74 LEU HA 4.50 (# 48:20 Unique 2.24, 2.58 A) &rst ixpk= 48, nxpk= 20, iat= 917,1101, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 74 LEU HB- 74 LEU HA 4.50 (# 49:20 Unique 2.29, 2.67 A) &rst ixpk= 49, nxpk= 20, iat= -1,1101, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1103,1104, &end # # 0 AMB 20-3:50 74 LEU HA 3.50 (# 50:20 Single Ambig) &rst ixpk= 50, nxpk= 20, iat= -1,1101, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 940, 941, 942, 944, 945, 946,1108,1109,1110,1112, 1113,1114, &end # # 0 AMB 20-3:51 74 LEU HA 4.50 (# 51:20 Single Ambig) &rst ixpk= 51, nxpk= 20, iat= -1,1101, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1106, 938, &end # # 0 AMB 20-3:52 23 ALA HA 3.50 (# 52:20 Single Ambig) &rst ixpk= 52, nxpk= 20, iat= -1, 325, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 258, 259, 260, 262, 263, 264, 712, 713, 714, &end # # 23 ALA MB 23 ALA HA 2.80 (# 53:20 Unique 2.25, 2.63 A) &rst ixpk= 53, nxpk= 20, iat= -1, 325, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 327, 328, 329, &end # # 0 AMB 20-3:54 23 ALA HA 4.50 (# 54:20 Single Ambig) &rst ixpk= 54, nxpk= 20, iat= -1, 325, r1= 1.30, r2= 1.80, r3= 7.47, r4= 7.97, igr1= 503, 504, 505, 507, 508, 509, 705, 706, 707, 800, 801, 802, 804, 805, 806, 800, 801, 802, 804, 805, 806, &end # # 12 THR HB 12 THR HA 4.50 (# 62:20 Unique 2.97, 3.01 A) &rst ixpk= 62, nxpk= 20, iat= 173, 171, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 20-3:64 12 THR HA 4.50 (# 64:20 Single Ambig) &rst ixpk= 64, nxpk= 20, iat= -1, 171, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 883, 884, 885, 887, 888, 889, 138, 139, 140, 142, 143, 144, &end # # 10 VAL HB 10 VAL HA 3.50 (# 66:20 Unique 2.36, 2.93 A) &rst ixpk= 66, nxpk= 20, iat= 136, 134, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 61 LYS HG+ 10 VAL HA 5.50 (# 67:20 Unique 2.00, 4.68 A) &rst ixpk= 67, nxpk= 20, iat= -1, 134, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 900, 901, &end # # 0 AMB 20-3:68 10 VAL HA 2.80 (# 68:20 Single Ambig) &rst ixpk= 68, nxpk= 20, iat= -1, 134, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 138, 139, 140, 142, 143, 144, 138, 139, 140, 142, 143, 144, &end # # 105 PRO HD+ 104 THR HA 4.50 (# 74:20 Unique 2.07, 2.43 A) &rst ixpk= 74, nxpk= 20, iat= -1,1567, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1580,1581, &end # # 0 AMB 20-3:75 104 THR HA 4.50 (# 75:20 Single Ambig) &rst ixpk= 75, nxpk= 20, iat= -1,1567, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1571,1572,1573,1575, &end # # 104 THR HB 104 THR HA 4.50 (# 76:20 Unique 2.32, 2.56 A) &rst ixpk= 76, nxpk= 20, iat=1569,1567, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 105 PRO HD- 104 THR HA 4.50 (# 77:20 Unique 2.07, 2.43 A) &rst ixpk= 77, nxpk= 20, iat= -1,1567, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1580,1581, &end # # 74 LEU HB+ 35 VAL HA 4.50 (# 78:20 Unique 2.74, 4.22 A) &rst ixpk= 78, nxpk= 20, iat= -1, 499, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1103,1104, &end # # 35 VAL MGX 35 VAL HA 3.50 (# 79:20 Unique 2.38, 3.36 A) &rst ixpk= 79, nxpk= 20, iat= -1, 499, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 503, 504, 505, 507, 508, 509, &end # # 35 VAL HB 36 HIS HA 7.00 (# 80:20 Unique 4.96, 5.29 A) &rst ixpk= 80, nxpk= 20, iat= 501, 515, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 0 AMB 20-3:81 0 AMB 20-1:81 3.50 (# 81:20 Double Ambig) &rst ixpk= 81, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1103,1104, 485, igr2= 499, 515, &end # # 0 AMB 20-3:82 36 HIS HA 4.50 (# 82:20 Single Ambig) &rst ixpk= 82, nxpk= 20, iat= -1, 515, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 581, 582, 583, 585, 586, 587,1142,1143,1144, &end # # 22 GLY HA- 36 HIS HA 4.50 (# 83:20 Unique 2.63, 3.43 A) &rst ixpk= 83, nxpk= 20, iat= -1, 515, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 318, 319, &end # # 36 HIS HB+ 36 HIS HA 3.50 (# 84:20 Unique 2.52, 2.81 A) &rst ixpk= 84, nxpk= 20, iat= -1, 515, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 517, 518, &end # # 36 HIS HB- 36 HIS HA 3.50 (# 85:20 Unique 2.52, 2.81 A) &rst ixpk= 85, nxpk= 20, iat= -1, 515, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 517, 518, &end # # 34 LEU MDY 36 HIS HA 4.50 (# 86:20 Unique 3.15, 5.07 A) &rst ixpk= 86, nxpk= 20, iat= -1, 515, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 487, 488, 489, 491, 492, 493, &end # # 9 SER HB- 9 SER HA 3.50 (# 89:20 Unique 2.24, 2.65 A) &rst ixpk= 89, nxpk= 20, iat= -1, 123, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 125, 126, &end # # 0 AMB 20-3:90 9 SER HA 4.50 (# 90:20 Single Ambig) &rst ixpk= 90, nxpk= 20, iat= -1, 123, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 138, 139, 140, 142, 143, 144, 138, 139, 140, 142, 143, 144, &end # # 9 SER HB+ 9 SER HA 4.50 (# 91:20 Unique 2.24, 2.65 A) &rst ixpk= 91, nxpk= 20, iat= -1, 123, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 125, 126, &end # # 67 GLU HG+ 67 GLU HA 3.50 (# 92:20 Unique 2.28, 3.00 A) &rst ixpk= 92, nxpk= 20, iat= -1, 990, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 995, 996, &end # # 67 GLU HB+ 67 GLU HA 2.80 (# 93:20 Unique 2.40, 2.76 A) &rst ixpk= 93, nxpk= 20, iat= -1, 990, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 992, 993, &end # # 41 THR HB 41 THR HA 3.50 (# 94:20 Unique 2.37, 2.43 A) &rst ixpk= 94, nxpk= 20, iat= 595, 593, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 77 ARG HB- 41 THR HA 4.50 (# 95:20 Unique 2.17, 2.73 A) &rst ixpk= 95, nxpk= 20, iat= -1, 593, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1152,1153, &end # # 0 AMB 20-3:96 41 THR HA 4.50 (# 96:20 Single Ambig) &rst ixpk= 96, nxpk= 20, iat= -1, 593, r1= 1.30, r2= 1.80, r3= 6.22, r4= 6.72, igr1= 581, 582, 583, 585, 586, 587, 771, &end # # 0 AMB 20-3:97 41 THR HA 4.50 (# 97:20 Single Ambig) &rst ixpk= 97, nxpk= 20, iat= -1, 593, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 597, 598, 599, 601, &end # # 77 ARG HA 41 THR HA 5.50 (# 98:20 Unique 3.24, 3.62 A) &rst ixpk= 98, nxpk= 20, iat=1150, 593, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 77 ARG HB+ 41 THR HA 5.50 (# 99:20 Unique 2.17, 2.73 A) &rst ixpk= 99, nxpk= 20, iat= -1, 593, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1152,1153, &end # # 68 GLU HG- 68 GLU HA 4.50 (# 100:20 Unique 2.15, 2.98 A) &rst ixpk= 100, nxpk= 20, iat= -1,1005, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1010,1011, &end # # 0 AMB 20-3:101 68 GLU HA 2.80 (# 101:20 Single Ambig) &rst ixpk= 101, nxpk= 20, iat= -1,1005, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1=1007,1008,1007,1008, &end # # 67 GLU HG+ 67 GLU HA 3.50 (# 102:20 Unique 2.28, 3.00 A) &rst ixpk= 102, nxpk= 20, iat= -1, 990, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 995, 996, &end # # 0 AMB 20-3:103 67 GLU HA 4.50 (# 103:20 Single Ambig) &rst ixpk= 103, nxpk= 20, iat= -1, 990, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 966, 967, 968, 970, 971, 972, 966, 967, 968, 970, 971, 972, &end # # 0 AMB 20-3:104 77 ARG HA 5.50 (# 104:20 Single Ambig) &rst ixpk= 104, nxpk= 20, iat= -1,1150, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1203,1204,1203,1204, &end # # 41 THR HA 77 ARG HA 5.50 (# 105:20 Unique 3.24, 3.62 A) &rst ixpk= 105, nxpk= 20, iat= 593,1150, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 77 ARG HB+ 77 ARG HA 4.50 (# 107:20 Unique 2.37, 2.45 A) &rst ixpk= 107, nxpk= 20, iat= -1,1150, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1152,1153, &end # # 77 ARG HB- 77 ARG HA 3.50 (# 108:20 Unique 2.37, 2.45 A) &rst ixpk= 108, nxpk= 20, iat= -1,1150, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1152,1153, &end # # 0 AMB 20-3:111 118 TRP HA 3.50 (# 111:20 Single Ambig) &rst ixpk= 111, nxpk= 20, iat= -1,1791, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1793,1794,1793,1794, &end # # 108 PHE HB- 108 PHE HA 4.50 (# 117:20 Unique 2.36, 2.69 A) &rst ixpk= 117, nxpk= 20, iat= -1,1619, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1621,1622, &end # # 108 PHE HB+ 108 PHE HA 4.50 (# 118:20 Unique 2.36, 2.69 A) &rst ixpk= 118, nxpk= 20, iat= -1,1619, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1621,1622, &end # # 44 PHE HB+ 44 PHE HA 3.50 (# 119:20 Unique 2.38, 2.69 A) &rst ixpk= 119, nxpk= 20, iat= -1, 631, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 633, 634, &end # # 0 AMB 20-3:120 44 PHE HA 5.50 (# 120:20 Single Ambig) &rst ixpk= 120, nxpk= 20, iat= -1, 631, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69, igr1= 653, 675, 676, 675, 676, &end # # 0 AMB 20-3:121 44 PHE HA 7.00 (# 121:20 Single Ambig) &rst ixpk= 121, nxpk= 20, iat= -1, 631, r1= 1.30, r2= 1.80, r3=10.27, r4=10.77, igr1= 597, 598, 599, 601, 655, 656, 657, 659, 660, 661, &end # # 0 AMB 20-3:122 0 AMB 20-1:122 2.80 (# 122:20 Double Ambig) &rst ixpk= 122, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 609, 610, 633, 634, igr2= 607, 631, &end # # 0 AMB 20-3:126 117 GLU HA 3.50 (# 126:20 Single Ambig) &rst ixpk= 126, nxpk= 20, iat= -1,1776, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1778,1779,1778,1779, &end # # 0 AMB 20-3:129 120 GLU HA 4.50 (# 129:20 Single Ambig) &rst ixpk= 129, nxpk= 20, iat= -1,1834, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1839,1840,1839,1840, &end # # 120 GLU HB- 120 GLU HA 2.80 (# 130:20 Unique 2.26, 2.68 A) &rst ixpk= 130, nxpk= 20, iat= -1,1834, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1836,1837, &end # # 0 AMB 20-3:131 46 LYS HA 4.50 (# 131:20 Single Ambig) &rst ixpk= 131, nxpk= 20, iat= -1, 667, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 672, 673, 672, 673, &end # # 0 AMB 20-3:133 50 GLU HA 7.00 (# 133:20 Single Ambig) &rst ixpk= 133, nxpk= 20, iat= -1, 734, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32, igr1= 722, 723, 691, 692, &end # # 50 GLU HG+ 50 GLU HA 4.50 (# 134:20 Unique 2.12, 3.31 A) &rst ixpk= 134, nxpk= 20, iat= -1, 734, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 739, 740, &end # # 50 GLU HG- 50 GLU HA 3.50 (# 135:20 Unique 2.12, 3.31 A) &rst ixpk= 135, nxpk= 20, iat= -1, 734, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 739, 740, &end # # 50 GLU HB+ 50 GLU HA 3.50 (# 136:20 Unique 2.35, 2.68 A) &rst ixpk= 136, nxpk= 20, iat= -1, 734, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 736, 737, &end # # 50 GLU HB- 50 GLU HA 3.50 (# 137:20 Unique 2.35, 2.68 A) &rst ixpk= 137, nxpk= 20, iat= -1, 734, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 736, 737, &end # # 4 LYS HB+ 4 LYS HA 4.50 (# 138:20 Unique 2.35, 2.72 A) &rst ixpk= 138, nxpk= 20, iat= -1, 43, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 45, 46, &end # # 51 HIS HB- 51 HIS HA 3.50 (# 139:20 Unique 2.51, 2.81 A) &rst ixpk= 139, nxpk= 20, iat= -1, 749, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 751, 752, &end # # 51 HIS HB+ 51 HIS HA 4.50 (# 140:20 Unique 2.51, 2.81 A) &rst ixpk= 140, nxpk= 20, iat= -1, 749, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 751, 752, &end # # 0 AMB 20-3:141 51 HIS HA 7.00 (# 141:20 Single Ambig) &rst ixpk= 141, nxpk= 20, iat= -1, 749, r1= 1.30, r2= 1.80, r3= 9.68, r4=10.18, igr1= 771, 581, 582, 583, 585, 586, 587, &end # # 5 PHE HB- 5 PHE HA 4.50 (# 142:20 Unique 2.37, 2.77 A) &rst ixpk= 142, nxpk= 20, iat= -1, 65, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 67, 68, &end # # 5 PHE HB+ 5 PHE HA 3.50 (# 143:20 Unique 2.37, 2.77 A) &rst ixpk= 143, nxpk= 20, iat= -1, 65, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 67, 68, &end # # 0 AMB 20-3:144 46 LYS HA 2.80 (# 144:20 Single Ambig) &rst ixpk= 144, nxpk= 20, iat= -1, 667, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 669, 670, 669, 670, &end # # 0 AMB 20-3:145 46 LYS HA 5.50 (# 145:20 Single Ambig) &rst ixpk= 145, nxpk= 20, iat= -1, 667, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 655, 656, 657, 659, 660, 661, 597, 598, 599, &end # # 0 AMB 20-3:146 4 LYS HA 5.50 (# 146:20 Single Ambig) &rst ixpk= 146, nxpk= 20, iat= -1, 43, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 51, 52, 51, 52, &end # # 4 LYS HB- 4 LYS HA 4.50 (# 147:20 Unique 2.35, 2.72 A) &rst ixpk= 147, nxpk= 20, iat= -1, 43, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 45, 46, &end # # 4 LYS HG+ 4 LYS HA 4.50 (# 148:20 Unique 2.23, 3.10 A) &rst ixpk= 148, nxpk= 20, iat= -1, 43, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 48, 49, &end # # 4 LYS HG- 4 LYS HA 4.50 (# 149:20 Unique 2.23, 3.10 A) &rst ixpk= 149, nxpk= 20, iat= -1, 43, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 48, 49, &end # # 54 VAL HA 53 SER HA 5.50 (# 150:20 Unique 4.33, 4.36 A) &rst ixpk= 150, nxpk= 20, iat= 796, 785, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 18 LEU MDY 53 SER HA 4.50 (# 151:20 Unique 2.12, 4.57 A) &rst ixpk= 151, nxpk= 20, iat= -1, 785, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 258, 259, 260, 262, 263, 264, &end # # 53 SER HB+ 53 SER HA 3.50 (# 152:20 Unique 2.29, 2.78 A) &rst ixpk= 152, nxpk= 20, iat= -1, 785, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 787, 788, &end # # 53 SER HB- 53 SER HA 4.50 (# 153:20 Unique 2.29, 2.78 A) &rst ixpk= 153, nxpk= 20, iat= -1, 785, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 787, 788, &end # # 121 MET HB- 121 MET HA 4.50 (# 154:20 Unique 2.35, 2.65 A) &rst ixpk= 154, nxpk= 20, iat= -1,1849, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1851,1852, &end # # 0 AMB 20-3:157 124 ARG HA 4.50 (# 157:20 Single Ambig) &rst ixpk= 157, nxpk= 20, iat= -1,1891, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1899,1900,1899,1900, &end # # 0 AMB 20-3:160 84 GLU HA 4.50 (# 160:20 Single Ambig) &rst ixpk= 160, nxpk= 20, iat= -1,1249, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1254,1255,1254,1255, &end # # 0 AMB 20-3:161 84 GLU HA 2.80 (# 161:20 Single Ambig) &rst ixpk= 161, nxpk= 20, iat= -1,1249, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1=1251,1252,1251,1252, &end # # 0 AMB 20-3:162 87 GLU HA 4.50 (# 162:20 Single Ambig) &rst ixpk= 162, nxpk= 20, iat= -1,1308, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1313,1314,1313,1314, &end # # 87 GLU HB- 87 GLU HA 2.80 (# 163:20 Unique 2.40, 2.76 A) &rst ixpk= 163, nxpk= 20, iat= -1,1308, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1310,1311, &end # # 0 AMB 20-3:165 85 LYS HA 4.50 (# 165:20 Single Ambig) &rst ixpk= 165, nxpk= 20, iat= -1,1264, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1272,1273,1272,1273, &end # # 0 AMB 20-3:167 0 AMB 20-1:167 5.50 (# 167:20 Double Ambig) &rst ixpk= 167, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.73, r4= 9.23, igr1=1297,1298,1297,1298,1998,1999,1998,1999, igr2=1286,1987, &end # # 0 AMB 20-3:171 106 GLN HA 5.50 (# 171:20 Single Ambig) &rst ixpk= 171, nxpk= 20, iat= -1,1595, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1600,1601,1600,1601, &end # # 0 AMB 20-3:172 115 LEU HA 4.50 (# 172:20 Single Ambig) &rst ixpk= 172, nxpk= 20, iat= -1,1742, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1=1749,1750,1751,1753,1754,1755,1749,1750,1751,1753, 1754,1755, &end # # 0 AMB 20-3:173 30 GLU HA 3.50 (# 173:20 Single Ambig) &rst ixpk= 173, nxpk= 20, iat= -1, 427, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 432, 433, 432, 433, &end # # 30 GLU HB- 30 GLU HA 3.50 (# 174:20 Unique 2.37, 2.47 A) &rst ixpk= 174, nxpk= 20, iat= -1, 427, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 429, 430, &end # # 27 LEU MDX 27 LEU HA 4.50 (# 175:20 Unique 1.99, 3.90 A) &rst ixpk= 175, nxpk= 20, iat= -1, 381, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 388, 389, 390, 392, 393, 394, &end # # 13 GLY HA- 27 LEU HA 4.50 (# 176:20 Unique 2.03, 3.21 A) &rst ixpk= 176, nxpk= 20, iat= -1, 381, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 185, 186, &end # # 27 LEU HG 27 LEU HA 4.50 (# 177:20 Unique 2.54, 3.08 A) &rst ixpk= 177, nxpk= 20, iat= 386, 381, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 27 LEU HB+ 27 LEU HA 3.50 (# 178:20 Unique 2.32, 2.73 A) &rst ixpk= 178, nxpk= 20, iat= -1, 381, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 383, 384, &end # # 27 LEU MDY 27 LEU HA 3.50 (# 179:20 Unique 1.99, 3.90 A) &rst ixpk= 179, nxpk= 20, iat= -1, 381, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 388, 389, 390, 392, 393, 394, &end # # 56 ASP HB+ 56 ASP HA 4.50 (# 180:20 Unique 2.60, 2.84 A) &rst ixpk= 180, nxpk= 20, iat= -1, 819, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 821, 822, &end # # 56 ASP HB- 56 ASP HA 3.50 (# 181:20 Unique 2.60, 2.84 A) &rst ixpk= 181, nxpk= 20, iat= -1, 819, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 821, 822, &end # # 14 LYS HG+ 56 ASP HA 5.50 (# 182:20 Unique 4.53, 5.90 A) &rst ixpk= 182, nxpk= 20, iat= -1, 819, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 197, 198, &end # # 15 VAL MGY 56 ASP HA 4.50 (# 183:20 Unique 4.75, 6.98 A) &rst ixpk= 183, nxpk= 20, iat= -1, 819, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 218, 219, 220, 222, 223, 224, &end # # 0 AMB 20-3:186 0 AMB 20-1:186 2.80 (# 186:20 Double Ambig) &rst ixpk= 186, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 87, 88, 87, 88,1022,1023, igr2= 85,1020, &end # # 0 AMB 20-3:187 69 LYS HA 4.50 (# 187:20 Single Ambig) &rst ixpk= 187, nxpk= 20, iat= -1,1020, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1028,1029,1028,1029, &end # # 69 LYS HB- 69 LYS HA 2.80 (# 188:20 Unique 2.48, 2.81 A) &rst ixpk= 188, nxpk= 20, iat= -1,1020, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1022,1023, &end # # 57 GLU HB+ 56 ASP HA 4.50 (# 190:20 Unique 4.25, 4.62 A) &rst ixpk= 190, nxpk= 20, iat= -1, 819, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 833, 834, &end # # 71 LYS HB+ 71 LYS HA 3.50 (# 193:20 Unique 2.41, 2.78 A) &rst ixpk= 193, nxpk= 20, iat= -1,1049, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1051,1052, &end # # 71 LYS HG+ 71 LYS HA 4.50 (# 194:20 Unique 2.18, 2.87 A) &rst ixpk= 194, nxpk= 20, iat= -1,1049, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1054,1055, &end # # 0 AMB 20-3:195 71 LYS HA 3.50 (# 195:20 Single Ambig) &rst ixpk= 195, nxpk= 20, iat= -1,1049, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1057,1058,1057,1058,1051,1052, &end # # 71 LYS HG- 71 LYS HA 4.50 (# 196:20 Unique 2.18, 2.87 A) &rst ixpk= 196, nxpk= 20, iat= -1,1049, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1054,1055, &end # # 37 ILE QD1 21 TYR HA 4.50 (# 197:20 Unique 2.71, 4.47 A) &rst ixpk= 197, nxpk= 20, iat= -1, 297, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 543, 544, 545, &end # # 21 TYR HB+ 21 TYR HA 3.50 (# 199:20 Unique 2.37, 2.72 A) &rst ixpk= 199, nxpk= 20, iat= -1, 297, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 299, 300, &end # # 21 TYR HB- 21 TYR HA 2.80 (# 200:20 Unique 2.37, 2.72 A) &rst ixpk= 200, nxpk= 20, iat= -1, 297, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 299, 300, &end # # 37 ILE QG2 21 TYR HA 3.50 (# 201:20 Unique 2.33, 3.75 A) &rst ixpk= 201, nxpk= 20, iat= -1, 297, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 536, 537, 538, &end # # 48 ILE QG2 20 ALA HA 4.50 (# 202:20 Unique 2.08, 3.80 A) &rst ixpk= 202, nxpk= 20, iat= -1, 287, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 705, 706, 707, &end # # 0 AMB 20-3:203 113 ASP HA 2.80 (# 203:20 Single Ambig) &rst ixpk= 203, nxpk= 20, iat= -1,1708, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1=1710,1711,1710,1711, &end # # 0 AMB 20-3:209 80 GLN HA 2.80 (# 209:20 Single Ambig) &rst ixpk= 209, nxpk= 20, iat= -1,1198, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1=1200,1201,1200,1201, &end # # 0 AMB 20-3:211 39 GLU HA 4.50 (# 211:20 Single Ambig) &rst ixpk= 211, nxpk= 20, iat= -1, 562, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1155,1156,1152,1153, &end # # 20 ALA MB 20 ALA HA 2.80 (# 212:20 Unique 2.22, 2.63 A) &rst ixpk= 212, nxpk= 20, iat= -1, 287, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 289, 290, 291, &end # # 0 AMB 20-3:213 126 ASP HA 3.50 (# 213:20 Single Ambig) &rst ixpk= 213, nxpk= 20, iat= -1,1937, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1939,1940,1939,1940, &end # # 0 AMB 20-3:216 89 LYS HA 4.50 (# 216:20 Single Ambig) &rst ixpk= 216, nxpk= 20, iat= -1,1334, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1336,1337,1336,1337, &end # # 0 AMB 20-3:217 89 LYS HA 5.50 (# 217:20 Single Ambig) &rst ixpk= 217, nxpk= 20, iat= -1,1334, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1339,1340,1339,1340, &end # # 0 AMB 20-3:218 0 AMB 20-1:218 3.50 (# 218:20 Double Ambig) &rst ixpk= 218, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1=1355,1356,1415,1416, igr2=1334,1394, &end # # 90 PRO HD- 89 LYS HA 4.50 (# 219:20 Unique 2.07, 2.47 A) &rst ixpk= 219, nxpk= 20, iat= -1,1334, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1355,1356, &end # # 0 AMB 20-3:220 0 AMB 20-1:220 4.50 (# 220:20 Double Ambig) &rst ixpk= 220, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1=1402,1403,1402,1403,1342,1343,1342,1343, igr2=1394,1334, &end # # 0 AMB 20-3:221 0 AMB 20-1:221 4.50 (# 221:20 Double Ambig) &rst ixpk= 221, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1=1399,1400,1399,1400,1339,1340,1339,1340, igr2=1394,1334, &end # # 0 AMB 20-3:222 0 AMB 20-1:222 3.50 (# 222:20 Double Ambig) &rst ixpk= 222, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1=1355,1356,1415,1416, igr2=1334,1394, &end # # 0 AMB 20-3:223 0 AMB 20-1:223 3.50 (# 223:20 Double Ambig) &rst ixpk= 223, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1=1355,1356,1415,1416, igr2=1334,1394, &end # # 0 AMB 20-3:225 0 AMB 20-1:225 3.50 (# 225:20 Double Ambig) &rst ixpk= 225, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06, igr1=1402,1403,1402,1403,1342,1343,1342,1343, igr2=1394,1334, &end # # 28 ASP HB+ 28 ASP HA 2.80 (# 226:20 Unique 2.56, 2.81 A) &rst ixpk= 226, nxpk= 20, iat= -1, 400, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 402, 403, &end # # 78 ALA MB 78 ALA HA 2.80 (# 227:20 Unique 2.24, 2.63 A) &rst ixpk= 227, nxpk= 20, iat= -1,1174, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1=1176,1177,1178, &end # # 77 ARG HG+ 78 ALA HA 5.50 (# 228:20 Unique 3.18, 4.00 A) &rst ixpk= 228, nxpk= 20, iat= -1,1174, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1155,1156, &end # # 19 GLN HG- 19 GLN HA 4.50 (# 230:20 Unique 2.11, 3.03 A) &rst ixpk= 230, nxpk= 20, iat= -1, 270, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 275, 276, &end # # 19 GLN HG+ 19 GLN HA 4.50 (# 231:20 Unique 2.11, 3.03 A) &rst ixpk= 231, nxpk= 20, iat= -1, 270, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 275, 276, &end # # 19 GLN HB+ 19 GLN HA 3.50 (# 232:20 Unique 2.39, 2.79 A) &rst ixpk= 232, nxpk= 20, iat= -1, 270, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 272, 273, &end # # 19 GLN HB- 19 GLN HA 4.50 (# 233:20 Unique 2.39, 2.79 A) &rst ixpk= 233, nxpk= 20, iat= -1, 270, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 272, 273, &end # # 7 VAL HB 64 ALA HA 5.50 (# 234:20 Unique 2.64, 4.09 A) &rst ixpk= 234, nxpk= 20, iat= 102, 952, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 64 ALA MB 64 ALA HA 2.80 (# 235:20 Unique 2.25, 2.63 A) &rst ixpk= 235, nxpk= 20, iat= -1, 952, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 954, 955, 956, &end # # 7 VAL MGX 64 ALA HA 3.50 (# 236:20 Unique 2.04, 4.24 A) &rst ixpk= 236, nxpk= 20, iat= -1, 952, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 104, 105, 106, 108, 109, 110, &end # # 0 AMB 20-3:237 64 ALA HA 4.50 (# 237:20 Single Ambig) &rst ixpk= 237, nxpk= 20, iat= -1, 952, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 104, 105, 106, 108, 109, 110, 921, 922, 923, 925, 926, 927, &end # # 0 AMB 20-3:238 64 ALA HA 5.50 (# 238:20 Single Ambig) &rst ixpk= 238, nxpk= 20, iat= -1, 952, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 921, 922, 923, 925, 926, 927, 940, 941, 942, 944, 945, 946, &end # # 102 ALA MB 102 ALA HA 4.50 (# 239:20 Unique 2.22, 2.63 A) &rst ixpk= 239, nxpk= 20, iat= -1,1546, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1548,1549,1550, &end # # 96 ALA MB 96 ALA HA 2.80 (# 243:20 Unique 2.22, 2.63 A) &rst ixpk= 243, nxpk= 20, iat= -1,1462, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1=1464,1465,1466, &end # # 4 LYS HG+ 3 ALA HA 4.50 (# 244:20 Unique 3.44, 5.10 A) &rst ixpk= 244, nxpk= 20, iat= -1, 33, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 48, 49, &end # # 2 ALA MB 2 ALA HA 4.50 (# 245:20 Unique 2.22, 2.63 A) &rst ixpk= 245, nxpk= 20, iat= -1, 23, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 25, 26, 27, &end # # 104 THR HB 105 PRO HD+ 4.50 (# 246:20 Unique 2.01, 4.14 A) &rst ixpk= 246, nxpk= 20, iat=1569, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1580,1581, &end # # 0 AMB 20-3:247 0 AMB 20-1:247 2.80 (# 247:20 Double Ambig) &rst ixpk= 247, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr1=1334,1567,1394, igr2=1355,1356,1580,1581,1415,1416, &end # # 0 AMB 20-3:248 0 AMB 20-1:248 5.50 (# 248:20 Double Ambig) &rst ixpk= 248, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.34, r4= 9.84, igr1=1556,1589,1364,1424, igr2=1580,1581,1355,1356,1415,1416, &end # # 0 AMB 20-3:255 0 AMB 20-1:255 2.80 (# 255:20 Double Ambig) &rst ixpk= 255, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr1=1334,1567,1394, igr2=1355,1356,1580,1581,1415,1416, &end # # 0 AMB 20-3:256 0 AMB 20-1:256 4.50 (# 256:20 Double Ambig) &rst ixpk= 256, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1=1589,1364,1424, igr2=1580,1581,1355,1356,1415,1416, &end # # 0 AMB 20-3:259 90 PRO HD- 4.50 (# 259:20 Single Ambig) &rst ixpk= 259, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1=1336,1337,1336,1337, igr2=1355,1356, &end # # 82 ALA MB 82 ALA HA 3.50 (# 264:20 Unique 2.22, 2.63 A) &rst ixpk= 264, nxpk= 20, iat= -1,1225, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1227,1228,1229, &end # # 36 HIS HA 22 GLY HA+ 4.50 (# 277:20 Unique 2.63, 3.43 A) &rst ixpk= 277, nxpk= 20, iat= 515, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 318, 319, &end # # 48 ILE QG2 22 GLY HA+ 4.50 (# 278:20 Unique 3.42, 6.92 A) &rst ixpk= 278, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 705, 706, 707, igr2= 318, 319, &end # # 34 LEU MDY 22 GLY HA+ 4.50 (# 279:20 Unique 2.08, 5.49 A) &rst ixpk= 279, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 487, 488, 489, 491, 492, 493, igr2= 318, 319, &end # # 48 ILE QD1 22 GLY HA+ 4.50 (# 281:20 Unique 2.22, 4.20 A) &rst ixpk= 281, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 712, 713, 714, igr2= 318, 319, &end # # 36 HIS HA 22 GLY HA- 4.50 (# 282:20 Unique 2.63, 3.43 A) &rst ixpk= 282, nxpk= 20, iat= 515, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 318, 319, &end # # 37 ILE HB 22 GLY HA- 4.50 (# 284:20 Unique 2.89, 3.96 A) &rst ixpk= 284, nxpk= 20, iat= 534, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 318, 319, &end # # 48 ILE QD1 22 GLY HA- 4.50 (# 285:20 Unique 2.22, 4.20 A) &rst ixpk= 285, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 712, 713, 714, igr2= 318, 319, &end # # 34 LEU MDY 22 GLY HA- 4.50 (# 286:20 Unique 2.08, 5.49 A) &rst ixpk= 286, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 487, 488, 489, 491, 492, 493, igr2= 318, 319, &end # # 54 VAL MGY 17 GLY HA+ 3.50 (# 287:20 Unique 1.99, 4.21 A) &rst ixpk= 287, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 800, 801, 802, 804, 805, 806, igr2= 244, 245, &end # # 0 AMB 20-3:290 17 GLY HA- 3.50 (# 290:20 Single Ambig) &rst ixpk= 290, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1= 800, 801, 802, 804, 805, 806, 800, 801, 802, 804, 805, 806, igr2= 244, 245, &end # # 0 AMB 20-3:293 0 AMB 20-1:293 4.50 (# 293:20 Double Ambig) &rst ixpk= 293, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.82, r4=10.32, igr1= 800, 801, 802, 804, 805, 806, 800, 801, 802, 804, 805, 806, 104, 105, 106, 108, 109, 110, igr2= 812, 813, 812, 813, 116, 117, &end # # 0 AMB 20-3:295 0 AMB 20-1:295 4.50 (# 295:20 Double Ambig) &rst ixpk= 295, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1= 906, 907, 906, 907, igr2= 116, 117, 116, 117, &end # # 0 AMB 20-3:296 8 GLY HA- 4.50 (# 296:20 Single Ambig) &rst ixpk= 296, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 104, 105, 106, 108, 109, 110, 921, 922, 923, 925, 926, 927, igr2= 116, 117, &end # # 0 AMB 20-3:297 8 GLY HA- 4.50 (# 297:20 Single Ambig) &rst ixpk= 297, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 906, 907, 906, 907, igr2= 116, 117, &end # # 0 AMB 20-3:299 55 GLY HA- 7.00 (# 299:20 Single Ambig) &rst ixpk= 299, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=11.11, r4=11.61, igr1= 194, 195, 194, 195, 200, 201, 200, 201, igr2= 812, 813, &end # # 0 AMB 20-3:301 55 GLY HA- 5.50 (# 301:20 Single Ambig) &rst ixpk= 301, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.34, r4= 9.84, igr1= 800, 801, 802, 804, 805, 806, 800, 801, 802, 804, 805, 806, igr2= 812, 813, &end # # 0 AMB 20-3:303 55 GLY HA- 5.50 (# 303:20 Single Ambig) &rst ixpk= 303, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.73, r4= 9.23, igr1= 194, 195, 194, 195, 200, 201, 200, 201, igr2= 812, 813, &end # # 0 AMB 20-3:304 33 GLY HA- 4.50 (# 304:20 Single Ambig) &rst ixpk= 304, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1=1106, 357,1054,1055, igr2= 473, 474, &end # # 72 ILE HB 33 GLY HA- 4.50 (# 305:20 Unique 2.04, 2.92 A) &rst ixpk= 305, nxpk= 20, iat=1073, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 473, 474, &end # # 74 LEU MDY 33 GLY HA- 2.80 (# 306:20 Unique 2.06, 4.68 A) &rst ixpk= 306, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1=1108,1109,1110,1112,1113,1114, igr2= 473, 474, &end # # 0 AMB 20-3:307 33 GLY HA- 5.50 (# 307:20 Single Ambig) &rst ixpk= 307, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1106,1054,1055, igr2= 473, 474, &end # # 0 AMB 20-3:308 0 AMB 20-1:308 3.50 (# 308:20 Double Ambig) &rst ixpk= 308, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1108,1109,1110,1112,1113,1114,1075,1076,1077, 883, 884, 885, 887, 888, 889, igr2= 473, 474, 185, 186, &end # # 0 AMB 20-3:310 0 AMB 20-1:310 5.50 (# 310:20 Double Ambig) &rst ixpk= 310, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 607, 631, igr2= 624, 625, 624, 625, 624, 625, &end # # 0 AMB 20-3:311 0 AMB 20-1:311 5.50 (# 311:20 Double Ambig) &rst ixpk= 311, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.99, r4=10.49, igr1= 609, 610, 609, 610, 633, 634, igr2= 624, 625, 624, 625, 624, 625, &end # # 27 LEU MDY 13 GLY HA- 4.50 (# 313:20 Unique 2.11, 5.56 A) &rst ixpk= 313, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 388, 389, 390, 392, 393, 394, igr2= 185, 186, &end # # 25 VAL MGY 13 GLY HA- 3.50 (# 314:20 Unique 2.03, 5.28 A) &rst ixpk= 314, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 359, 360, 361, 363, 364, 365, igr2= 185, 186, &end # # 27 LEU HA 13 GLY HA- 4.50 (# 315:20 Unique 2.03, 3.21 A) &rst ixpk= 315, nxpk= 20, iat= 381, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 185, 186, &end # # 27 LEU MDY 13 GLY HA- 4.50 (# 316:20 Unique 2.11, 5.56 A) &rst ixpk= 316, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 388, 389, 390, 392, 393, 394, igr2= 185, 186, &end # # 0 AMB 20-3:319 0 AMB 20-1:319 4.50 (# 319:20 Double Ambig) &rst ixpk= 319, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.58, r4= 9.08, igr1= 921, 922, 923, 925, 926, 927, 883, 884, 885, 887, 888, 889, igr2= 152, 153, 152, 153, &end # # 27 LEU MDY 11 TYR HB+ 4.50 (# 320:20 Unique 2.04, 4.76 A) &rst ixpk= 320, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 388, 389, 390, 392, 393, 394, igr2= 152, 153, &end # # 0 AMB 20-3:324 0 AMB 20-1:324 2.80 (# 324:20 Double Ambig) &rst ixpk= 324, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59, igr1=1896,1897,1896,1897,1896,1897, igr2=1899,1900,1899,1900,1899,1900, &end # # 124 ARG HB- 0 AMB 20-1:326 4.50 (# 326:20 Single Ambig) &rst ixpk= 326, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1=1893,1894, igr2=1899,1900,1899,1900, &end # # 28 ASP HA 28 ASP HB+ 3.50 (# 329:20 Unique 2.56, 2.81 A) &rst ixpk= 329, nxpk= 20, iat= 400, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 402, 403, &end # # 28 ASP HA 28 ASP HB- 3.50 (# 330:20 Unique 2.56, 2.81 A) &rst ixpk= 330, nxpk= 20, iat= 400, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 402, 403, &end # # 108 PHE HA 108 PHE HB- 4.50 (# 331:20 Unique 2.36, 2.69 A) &rst ixpk= 331, nxpk= 20, iat=1619, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1621,1622, &end # # 44 PHE HA 44 PHE HB- 3.50 (# 333:20 Unique 2.38, 2.69 A) &rst ixpk= 333, nxpk= 20, iat= 631, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 633, 634, &end # # 21 TYR HA 21 TYR HB+ 3.50 (# 336:20 Unique 2.37, 2.72 A) &rst ixpk= 336, nxpk= 20, iat= 297, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 299, 300, &end # # 104 THR HA 104 THR HB 4.50 (# 337:20 Unique 2.32, 2.56 A) &rst ixpk= 337, nxpk= 20, iat=1567,1569, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 20-3:338 79 THR HB 4.50 (# 338:20 Single Ambig) &rst ixpk= 338, nxpk= 20, iat= -1,1186, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 138, 139, 140, 142, 143, 144, 138, 139, 140, 142, 143, 144, &end # # 0 AMB 20-3:339 79 THR HB 3.50 (# 339:20 Single Ambig) &rst ixpk= 339, nxpk= 20, iat= -1,1186, r1= 1.30, r2= 1.80, r3= 4.58, r4= 5.08, igr1= 900, 901,1188,1189,1190, &end # # 26 ALA MB 16 THR HB 5.50 (# 340:20 Unique 3.02, 5.56 A) &rst ixpk= 340, nxpk= 20, iat= -1, 232, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 373, 374, 375, &end # # 16 THR HA 16 THR HB 2.80 (# 341:20 Unique 2.39, 2.84 A) &rst ixpk= 341, nxpk= 20, iat= 230, 232, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 20-3:342 16 THR HB 2.80 (# 342:20 Single Ambig) &rst ixpk= 342, nxpk= 20, iat= -1, 232, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 238, 234, 235, 236, &end # # 0 AMB 20-3:343 16 THR HB 5.50 (# 343:20 Single Ambig) &rst ixpk= 343, nxpk= 20, iat= -1, 232, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40, igr1= 218, 219, 220, 222, 223, 224, 800, 801, 802, 804, 805, 806, 800, 801, 802, 804, 805, 806, &end # # 0 AMB 20-3:344 110 THR HB 3.50 (# 344:20 Single Ambig) &rst ixpk= 344, nxpk= 20, iat= -1,1655, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1661,1657,1658,1659, &end # # 105 PRO HD+ 104 THR HB 4.50 (# 346:20 Unique 2.01, 4.14 A) &rst ixpk= 346, nxpk= 20, iat= -1,1569, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1580,1581, &end # # 0 AMB 20-3:347 104 THR HB 4.50 (# 347:20 Single Ambig) &rst ixpk= 347, nxpk= 20, iat= -1,1569, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1575,1571,1572,1573, &end # # 0 AMB 20-3:350 12 THR HB 2.80 (# 350:20 Single Ambig) &rst ixpk= 350, nxpk= 20, iat= -1, 173, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 179, 175, 176, 177, &end # # 31 THR HA 31 THR HB 4.50 (# 352:20 Unique 3.02, 3.02 A) &rst ixpk= 352, nxpk= 20, iat= 442, 444, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 20-3:353 31 THR HB 3.50 (# 353:20 Single Ambig) &rst ixpk= 353, nxpk= 20, iat= -1, 444, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 383, 384, 383, 384, &end # # 27 LEU MDX 31 THR HB 4.50 (# 354:20 Unique 2.05, 5.02 A) &rst ixpk= 354, nxpk= 20, iat= -1, 444, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 388, 389, 390, 392, 393, 394, &end # # 0 AMB 20-3:355 31 THR HB 3.50 (# 355:20 Single Ambig) &rst ixpk= 355, nxpk= 20, iat= -1, 444, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 450, 446, 447, 448, &end # # 41 THR HA 41 THR HB 3.50 (# 356:20 Unique 2.37, 2.43 A) &rst ixpk= 356, nxpk= 20, iat= 593, 595, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 40 VAL MGY 41 THR HB 3.50 (# 357:20 Unique 2.99, 5.62 A) &rst ixpk= 357, nxpk= 20, iat= -1, 595, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 581, 582, 583, 585, 586, 587, &end # # 0 AMB 20-3:358 41 THR HB 2.80 (# 358:20 Single Ambig) &rst ixpk= 358, nxpk= 20, iat= -1, 595, r1= 1.30, r2= 1.80, r3= 4.11, r4= 4.61, igr1= 601, 597, 598, 599, 655, 656, 657, 659, 660, 661, &end # # 76 ILE HB 40 VAL HA 3.50 (# 359:20 Unique 1.99, 2.23 A) &rst ixpk= 359, nxpk= 20, iat=1133, 577, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-3:360 40 VAL HA 2.80 (# 360:20 Single Ambig) &rst ixpk= 360, nxpk= 20, iat= -1, 577, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, igr1=1142,1143,1144, 581, 582, 583, 585, 586, 587, 503, 504, 505, 507, 508, 509, &end # # 40 VAL MGY 40 VAL HA 3.50 (# 361:20 Unique 2.28, 3.11 A) &rst ixpk= 361, nxpk= 20, iat= -1, 577, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 581, 582, 583, 585, 586, 587, &end # # 0 AMB 20-3:362 9 SER HB- 5.50 (# 362:20 Single Ambig) &rst ixpk= 362, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.06, r4= 9.56, igr1= 900, 901, 104, 105, 106, 108, 109, 110,1103,1104, igr2= 125, 126, &end # # 0 AMB 20-3:363 54 VAL HA 5.50 (# 363:20 Single Ambig) &rst ixpk= 363, nxpk= 20, iat= -1, 796, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 812, 813, 230, &end # # 55 GLY HA- 54 VAL HA 7.00 (# 364:20 Unique 4.41, 4.47 A) &rst ixpk= 364, nxpk= 20, iat= -1, 796, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 812, 813, &end # # 15 VAL HB 54 VAL HA 4.50 (# 365:20 Unique 2.00, 2.22 A) &rst ixpk= 365, nxpk= 20, iat= 216, 796, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 54 VAL HB 54 VAL HA 4.50 (# 366:20 Unique 2.42, 2.81 A) &rst ixpk= 366, nxpk= 20, iat= 798, 796, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 20-3:367 54 VAL HA 2.80 (# 367:20 Single Ambig) &rst ixpk= 367, nxpk= 20, iat= -1, 796, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr1= 218, 219, 220, 222, 223, 224, 800, 801, 802, 804, 805, 806, 800, 801, 802, 804, 805, 806, &end # # 0 AMB 20-3:368 0 AMB 20-1:368 4.50 (# 368:20 Double Ambig) &rst ixpk= 368, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.63, r4=10.13, igr1= 850, 851, 852, 854, 855, 856, 138, 139, 140, 142, 143, 144, 138, 139, 140, 142, 143, 144, 258, 259, 260, 262, 263, 264, igr2= 787, 788, 125, 126, &end # # 0 AMB 20-3:369 9 SER HB- 4.50 (# 369:20 Single Ambig) &rst ixpk= 369, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 87, 88, 87, 88, 102, igr2= 125, 126, &end # # 9 SER HA 9 SER HB+ 3.50 (# 370:20 Unique 2.24, 2.65 A) &rst ixpk= 370, nxpk= 20, iat= 123, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 125, 126, &end # # 0 AMB 20-3:372 0 AMB 20-1:372 4.50 (# 372:20 Double Ambig) &rst ixpk= 372, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 87, 88, 87, 88, 102, igr2= 125, 126, 125, 126, 125, 126, &end # # 0 AMB 20-3:375 0 AMB 20-1:375 3.50 (# 375:20 Double Ambig) &rst ixpk= 375, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 850, 851, 852, 854, 855, 856, 800, 801, 802, 804, 805, 806, 218, 219, 220, 222, 223, 224, igr2= 787, 788, 787, 788, 787, 788, &end # # 18 LEU MDX 53 SER HB+ 5.50 (# 376:20 Unique 4.40, 6.94 A) &rst ixpk= 376, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 258, 259, 260, 262, 263, 264, igr2= 787, 788, &end # # 58 VAL MGX 53 SER HB+ 4.50 (# 377:20 Unique 3.57, 7.37 A) &rst ixpk= 377, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 850, 851, 852, 854, 855, 856, igr2= 787, 788, &end # # 53 SER HA 53 SER HB+ 3.50 (# 378:20 Unique 2.29, 2.78 A) &rst ixpk= 378, nxpk= 20, iat= 785, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 787, 788, &end # # 0 AMB 20-3:381 0 AMB 20-1:381 2.80 (# 381:20 Double Ambig) &rst ixpk= 381, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 123, 785, igr2= 125, 126, 787, 788, &end # # 0 AMB 20-3:383 53 SER HB- 5.50 (# 383:20 Single Ambig) &rst ixpk= 383, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 819, 749, igr2= 787, 788, &end # # 0 AMB 20-3:386 51 HIS HB- 4.50 (# 386:20 Single Ambig) &rst ixpk= 386, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.99, r4= 7.49, igr1= 581, 582, 583, 585, 586, 587, 771, igr2= 751, 752, &end # # 51 HIS HA 51 HIS HB- 4.50 (# 387:20 Unique 2.51, 2.81 A) &rst ixpk= 387, nxpk= 20, iat= 749, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 751, 752, &end # # 62 VAL HB 7 VAL HA 3.50 (# 388:20 Unique 2.27, 4.03 A) &rst ixpk= 388, nxpk= 20, iat= 919, 100, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 7 VAL MGX 7 VAL HA 3.50 (# 390:20 Unique 2.28, 3.44 A) &rst ixpk= 390, nxpk= 20, iat= -1, 100, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 104, 105, 106, 108, 109, 110, &end # # 0 AMB 20-3:391 7 VAL HA 2.80 (# 391:20 Single Ambig) &rst ixpk= 391, nxpk= 20, iat= -1, 100, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 921, 922, 923, 925, 926, 927, 104, 105, 106, 108, 109, 110, &end # # 62 VAL MGX 7 VAL HA 2.80 (# 392:20 Unique 2.00, 3.95 A) &rst ixpk= 392, nxpk= 20, iat= -1, 100, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 921, 922, 923, 925, 926, 927, &end # # 63 LEU MDY 75 SER HB+ 3.50 (# 394:20 Unique 2.01, 4.08 A) &rst ixpk= 394, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 940, 941, 942, 944, 945, 946, igr2=1122,1123, &end # # 0 AMB 20-3:396 75 SER HB- 5.50 (# 396:20 Single Ambig) &rst ixpk= 396, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1= 935, 936, 935, 936, igr2=1122,1123, &end # # 0 AMB 20-3:397 75 SER HB- 3.50 (# 397:20 Single Ambig) &rst ixpk= 397, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1=1176,1177,1178, 938, igr2=1122,1123, &end # # 63 LEU MDY 75 SER HB- 4.50 (# 398:20 Unique 2.01, 4.08 A) &rst ixpk= 398, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 940, 941, 942, 944, 945, 946, igr2=1122,1123, &end # # 63 LEU MDX 75 SER HB- 4.50 (# 399:20 Unique 2.01, 4.08 A) &rst ixpk= 399, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 940, 941, 942, 944, 945, 946, igr2=1122,1123, &end # # 0 AMB 20-3:401 0 AMB 20-1:401 4.50 (# 401:20 Double Ambig) &rst ixpk= 401, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1= 935, 936, 935, 936, igr2=1092,1093,1092,1093, &end # # 0 AMB 20-3:402 0 AMB 20-1:402 3.50 (# 402:20 Double Ambig) &rst ixpk= 402, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.77, r4= 6.27, igr1= 954, 955, 956,1054,1055, igr2=1092,1093,1092,1093, &end # # 63 LEU MDY 73 SER HB+ 4.50 (# 403:20 Unique 2.44, 5.34 A) &rst ixpk= 403, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 940, 941, 942, 944, 945, 946, igr2=1092,1093, &end # # 0 AMB 20-3:404 73 SER HB- 4.50 (# 404:20 Single Ambig) &rst ixpk= 404, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 935, 936, 935, 936, igr2=1092,1093, &end # # 0 AMB 20-3:405 73 SER HB- 3.50 (# 405:20 Single Ambig) &rst ixpk= 405, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.14, r4= 5.64, igr1= 954, 955, 956,1054,1055, igr2=1092,1093, &end # # 63 LEU MDY 73 SER HB- 4.50 (# 406:20 Unique 2.44, 5.34 A) &rst ixpk= 406, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 940, 941, 942, 944, 945, 946, igr2=1092,1093, &end # # 0 AMB 20-3:407 73 SER HB- 5.50 (# 407:20 Single Ambig) &rst ixpk= 407, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.34, r4= 9.84, igr1= 940, 941, 942, 944, 945, 946, 921, 922, 923, 925, 926, 927, igr2=1092,1093, &end # # 0 AMB 20-3:413 0 AMB 20-1:413 2.80 (# 413:20 Double Ambig) &rst ixpk= 413, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94, igr1=1556,1505, igr2=1558,1559,1558,1559,1507,1508,1507,1508, &end # # 15 VAL MGY 15 VAL HA 3.50 (# 416:20 Unique 2.27, 3.11 A) &rst ixpk= 416, nxpk= 20, iat= -1, 214, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 218, 219, 220, 222, 223, 224, &end # # 15 VAL MGX 15 VAL HA 3.50 (# 417:20 Unique 2.27, 3.11 A) &rst ixpk= 417, nxpk= 20, iat= -1, 214, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 218, 219, 220, 222, 223, 224, &end # # 25 VAL MGX 15 VAL HA 3.50 (# 418:20 Unique 1.99, 3.81 A) &rst ixpk= 418, nxpk= 20, iat= -1, 214, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 359, 360, 361, 363, 364, 365, &end # # 25 VAL MGY 15 VAL HA 4.50 (# 419:20 Unique 1.99, 3.81 A) &rst ixpk= 419, nxpk= 20, iat= -1, 214, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 359, 360, 361, 363, 364, 365, &end # # 37 ILE QG2 0 AMB 20-1:420 5.50 (# 420:20 Single Ambig) &rst ixpk= 420, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 536, 537, 538, igr2= 553, 554, 553, 554, &end # # 22 GLY HA- 37 ILE HA 4.50 (# 421:20 Unique 2.85, 4.11 A) &rst ixpk= 421, nxpk= 20, iat= -1, 532, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 318, 319, &end # # 0 AMB 20-3:422 37 ILE HA 2.80 (# 422:20 Single Ambig) &rst ixpk= 422, nxpk= 20, iat= -1, 532, r1= 1.30, r2= 1.80, r3= 3.66, r4= 4.16, igr1= 540, 541, 540, 541, 534, &end # # 40 VAL MGX 37 ILE HA 2.80 (# 423:20 Unique 2.00, 4.17 A) &rst ixpk= 423, nxpk= 20, iat= -1, 532, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 581, 582, 583, 585, 586, 587, &end # # 0 AMB 20-3:425 37 ILE HA 3.50 (# 425:20 Single Ambig) &rst ixpk= 425, nxpk= 20, iat= -1, 532, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 581, 582, 583, 585, 586, 587, 712, 713, 714, &end # # 36 HIS HA 36 HIS HB+ 4.50 (# 427:20 Unique 2.52, 2.81 A) &rst ixpk= 427, nxpk= 20, iat= 515, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 517, 518, &end # # 0 AMB 20-3:428 31 THR HA 2.80 (# 428:20 Single Ambig) &rst ixpk= 428, nxpk= 20, iat= -1, 442, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 450, 446, 447, 448, &end # # 42 HIS HA 42 HIS HB+ 4.50 (# 432:20 Unique 2.37, 2.62 A) &rst ixpk= 432, nxpk= 20, iat= 607, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 609, 610, &end # # 31 THR HB 31 THR HA 4.50 (# 433:20 Unique 3.02, 3.02 A) &rst ixpk= 433, nxpk= 20, iat= 444, 442, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 20-3:434 0 AMB 20-1:434 3.50 (# 434:20 Double Ambig) &rst ixpk= 434, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1586,1587,1361,1362,1421,1422, igr2=1589,1364,1424, &end # # 0 AMB 20-3:436 0 AMB 20-1:436 5.50 (# 436:20 Double Ambig) &rst ixpk= 436, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40, igr1=1580,1581,1355,1356,1415,1416, igr2=1589,1364,1424, &end # # 0 AMB 20-3:437 0 AMB 20-1:437 2.80 (# 437:20 Double Ambig) &rst ixpk= 437, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr1=1586,1587,1361,1362,1421,1422, igr2=1589,1364,1424, &end # # 0 AMB 20-3:441 83 PRO HA 3.50 (# 441:20 Single Ambig) &rst ixpk= 441, nxpk= 20, iat= -1,1243, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1240,1241,1254,1255, &end # # 62 VAL HB 62 VAL HA 5.50 (# 443:20 Unique 2.42, 2.66 A) &rst ixpk= 443, nxpk= 20, iat= 919, 917, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 62 VAL MGY 62 VAL HA 3.50 (# 444:20 Unique 2.26, 3.35 A) &rst ixpk= 444, nxpk= 20, iat= -1, 917, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 921, 922, 923, 925, 926, 927, &end # # 0 AMB 20-3:445 62 VAL HA 5.50 (# 445:20 Single Ambig) &rst ixpk= 445, nxpk= 20, iat= -1, 917, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 938,1106, 897, 898, &end # # 0 AMB 20-3:446 62 VAL HA 2.80 (# 446:20 Single Ambig) &rst ixpk= 446, nxpk= 20, iat= -1, 917, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1=1108,1109,1110,1112,1113,1114, 921, 922, 923, 925, 926, 927, &end # # 0 AMB 20-3:452 110 THR HA 3.50 (# 452:20 Single Ambig) &rst ixpk= 452, nxpk= 20, iat= -1,1653, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1657,1658,1659,1661, &end # # 98 VAL HB 98 VAL HA 5.50 (# 453:20 Unique 2.42, 2.64 A) &rst ixpk= 453, nxpk= 20, iat=1491,1489, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 20-3:454 98 VAL HA 4.50 (# 454:20 Single Ambig) &rst ixpk= 454, nxpk= 20, iat= -1,1489, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1=1493,1494,1495,1497,1498,1499,1493,1494,1495,1497, 1498,1499, &end # # 119 ILE HB 119 ILE HA 4.50 (# 455:20 Unique 2.44, 2.64 A) &rst ixpk= 455, nxpk= 20, iat=1817,1815, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 119 ILE HG1+ 119 ILE HA 5.50 (# 456:20 Unique 2.26, 3.15 A) &rst ixpk= 456, nxpk= 20, iat= -1,1815, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1823,1824, &end # # 119 ILE HG1- 119 ILE HA 4.50 (# 457:20 Unique 2.26, 3.15 A) &rst ixpk= 457, nxpk= 20, iat= -1,1815, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1823,1824, &end # # 0 AMB 20-3:458 119 ILE HA 4.50 (# 458:20 Single Ambig) &rst ixpk= 458, nxpk= 20, iat= -1,1815, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1826,1827,1828,1819,1820,1821, &end # # 0 AMB 20-3:459 16 THR HA 3.50 (# 459:20 Single Ambig) &rst ixpk= 459, nxpk= 20, iat= -1, 230, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 800, 801, 802, 804, 805, 806, 800, 801, 802, 804, 805, 806, &end # # 16 THR HB 16 THR HA 3.50 (# 461:20 Unique 2.39, 2.84 A) &rst ixpk= 461, nxpk= 20, iat= 232, 230, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-3:462 16 THR HA 3.50 (# 462:20 Single Ambig) &rst ixpk= 462, nxpk= 20, iat= -1, 230, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 234, 235, 236, 238, &end # # 72 ILE HA 65 VAL HA 3.50 (# 463:20 Unique 2.49, 2.86 A) &rst ixpk= 463, nxpk= 20, iat=1071, 962, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 72 ILE HG1- 65 VAL HA 4.50 (# 464:20 Unique 3.31, 4.84 A) &rst ixpk= 464, nxpk= 20, iat= -1, 962, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1079,1080, &end # # 0 AMB 20-3:465 65 VAL HA 2.80 (# 465:20 Single Ambig) &rst ixpk= 465, nxpk= 20, iat= -1, 962, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 966, 967, 968, 970, 971, 972, 966, 967, 968, 970, 971, 972, &end # # 0 AMB 20-3:466 65 VAL HA 4.50 (# 466:20 Single Ambig) &rst ixpk= 466, nxpk= 20, iat= -1, 962, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1=1075,1076,1077, 921, 922, 923, 925, 926, 927, &end # # 65 VAL HA 72 ILE HA 4.50 (# 470:20 Unique 2.49, 2.86 A) &rst ixpk= 470, nxpk= 20, iat= 962,1071, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 72 ILE HG1- 72 ILE HA 4.50 (# 471:20 Unique 2.57, 3.02 A) &rst ixpk= 471, nxpk= 20, iat= -1,1071, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1079,1080, &end # # 0 AMB 20-3:472 72 ILE HA 4.50 (# 472:20 Single Ambig) &rst ixpk= 472, nxpk= 20, iat= -1,1071, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 966, 967, 968, 970, 971, 972, 966, 967, 968, 970, 971, 972, &end # # 72 ILE QG2 72 ILE HA 3.50 (# 473:20 Unique 2.30, 3.04 A) &rst ixpk= 473, nxpk= 20, iat= -1,1071, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1075,1076,1077, &end # # 44 PHE HA 45 VAL HA 5.50 (# 474:20 Unique 4.36, 4.39 A) &rst ixpk= 474, nxpk= 20, iat= 631, 651, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 20-3:475 45 VAL HA 3.50 (# 475:20 Single Ambig) &rst ixpk= 475, nxpk= 20, iat= -1, 651, r1= 1.30, r2= 1.80, r3= 5.14, r4= 5.64, igr1= 597, 598, 599, 655, 656, 657, 659, 660, 661, 601, &end # # 45 VAL MGX 45 VAL HA 3.50 (# 476:20 Unique 2.24, 3.40 A) &rst ixpk= 476, nxpk= 20, iat= -1, 651, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 655, 656, 657, 659, 660, 661, &end # # 118 TRP HA 0 AMB 20-1:477 3.50 (# 477:20 Single Ambig) &rst ixpk= 477, nxpk= 20, iat=1791, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr2=1793,1794,1793,1794, &end # # 128 ILE HB 128 ILE HA 5.50 (# 478:20 Unique 2.33, 2.46 A) &rst ixpk= 478, nxpk= 20, iat=1970,1968, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 20-3:479 128 ILE HA 4.50 (# 479:20 Single Ambig) &rst ixpk= 479, nxpk= 20, iat= -1,1968, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1979,1980,1981,1972,1973,1974, &end # # 25 VAL MGX 25 VAL HA 4.50 (# 481:20 Unique 2.28, 3.11 A) &rst ixpk= 481, nxpk= 20, iat= -1, 355, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 359, 360, 361, 363, 364, 365, &end # # 25 VAL MGY 25 VAL HA 4.50 (# 482:20 Unique 2.28, 3.11 A) &rst ixpk= 482, nxpk= 20, iat= -1, 355, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 359, 360, 361, 363, 364, 365, &end # # 0 AMB 20-3:483 38 SER HA 3.50 (# 483:20 Single Ambig) &rst ixpk= 483, nxpk= 20, iat= -1, 551, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 553, 554, 553, 554, &end # # 0 AMB 20-3:484 38 SER HA 5.50 (# 484:20 Single Ambig) &rst ixpk= 484, nxpk= 20, iat= -1, 551, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 536, 537, 538, 581, 582, 583, 585, 586, 587, &end # # 0 AMB 20-3:489 0 AMB 20-1:489 2.80 (# 489:20 Double Ambig) &rst ixpk= 489, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1=1819,1820,1821,1826,1827,1828, igr2=1823,1824,1823,1824, &end # # 119 ILE HA 119 ILE HG1- 5.50 (# 490:20 Unique 2.26, 3.15 A) &rst ixpk= 490, nxpk= 20, iat=1815, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1823,1824, &end # # 0 AMB 20-3:491 119 ILE HG1- 2.80 (# 491:20 Single Ambig) &rst ixpk= 491, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1=1819,1820,1821,1826,1827,1828, igr2=1823,1824, &end # # 0 AMB 20-3:515 0 AMB 20-1:515 4.50 (# 515:20 Double Ambig) &rst ixpk= 515, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1=1891,1667,1949, igr2=1896,1897,1896,1897,1672,1954, &end # # 0 AMB 20-3:516 0 AMB 20-1:516 4.50 (# 516:20 Double Ambig) &rst ixpk= 516, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68, igr1=1899,1900,1899,1900,1899,1900, igr2=1896,1897,1896,1897,1896,1897, &end # # 52 LEU HB+ 52 LEU HG 2.80 (# 524:20 Unique 2.44, 2.77 A) &rst ixpk= 524, nxpk= 20, iat= -1, 771, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 768, 769, &end # # 27 LEU HB+ 27 LEU HG 3.50 (# 529:20 Unique 2.37, 2.76 A) &rst ixpk= 529, nxpk= 20, iat= -1, 386, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 383, 384, &end # # 51 HIS HB- 52 LEU HG 7.00 (# 530:20 Unique 2.70, 3.36 A) &rst ixpk= 530, nxpk= 20, iat= -1, 771, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 751, 752, &end # # 51 HIS HB+ 52 LEU HG 7.00 (# 531:20 Unique 2.70, 3.36 A) &rst ixpk= 531, nxpk= 20, iat= -1, 771, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 751, 752, &end # # 52 LEU HB- 52 LEU HG 3.50 (# 532:20 Unique 2.44, 2.77 A) &rst ixpk= 532, nxpk= 20, iat= -1, 771, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 768, 769, &end # # 76 ILE QG2 52 LEU HG 5.50 (# 533:20 Unique 2.52, 5.12 A) &rst ixpk= 533, nxpk= 20, iat= -1, 771, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1=1135,1136,1137, &end # # 0 AMB 20-3:534 52 LEU HG 2.80 (# 534:20 Single Ambig) &rst ixpk= 534, nxpk= 20, iat= -1, 771, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 773, 774, 775, 777, 778, 779, 581, 582, 583, 585, 586, 587, &end # # 0 AMB 20-3:539 27 LEU HG 4.50 (# 539:20 Single Ambig) &rst ixpk= 539, nxpk= 20, iat= -1, 386, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 883, 884, 885, 887, 888, 889,1075,1076,1077, 921, 922, 923, 925, 926, 927, &end # # 27 LEU MDY 27 LEU HG 3.50 (# 540:20 Unique 2.21, 2.63 A) &rst ixpk= 540, nxpk= 20, iat= -1, 386, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 388, 389, 390, 392, 393, 394, &end # # 27 LEU MDX 27 LEU HG 3.50 (# 541:20 Unique 2.21, 2.63 A) &rst ixpk= 541, nxpk= 20, iat= -1, 386, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 388, 389, 390, 392, 393, 394, &end # # 49 ASN HB- 18 LEU MDY 7.00 (# 543:20 Unique 2.01, 5.21 A) &rst ixpk= 543, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.59, r4=11.09, igr1= 722, 723, igr2= 258, 259, 260, 262, 263, 264, &end # # 0 AMB 20-3:544 18 LEU MDY 3.50 (# 544:20 Single Ambig) &rst ixpk= 544, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 720, 785, igr2= 258, 259, 260, 262, 263, 264, &end # # 18 LEU HB+ 18 LEU MDY 3.50 (# 545:20 Unique 2.00, 3.26 A) &rst ixpk= 545, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 253, 254, igr2= 258, 259, 260, 262, 263, 264, &end # # 18 LEU HG 18 LEU MDY 2.80 (# 546:20 Unique 2.22, 2.63 A) &rst ixpk= 546, nxpk= 20, iat= 256, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 258, 259, 260, 262, 263, 264, &end # # 36 HIS HB+ 34 LEU MDX 4.50 (# 549:20 Unique 3.51, 6.72 A) &rst ixpk= 549, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 517, 518, igr2= 487, 488, 489, 491, 492, 493, &end # # 34 LEU HB+ 34 LEU MDX 2.80 (# 550:20 Unique 2.20, 3.28 A) &rst ixpk= 550, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 482, 483, igr2= 487, 488, 489, 491, 492, 493, &end # # 34 LEU HG 34 LEU MDX 2.80 (# 553:20 Unique 2.21, 2.63 A) &rst ixpk= 553, nxpk= 20, iat= 485, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 487, 488, 489, 491, 492, 493, &end # # 33 GLY HA- 74 LEU MDY 4.50 (# 554:20 Unique 2.06, 4.68 A) &rst ixpk= 554, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 473, 474, igr2=1108,1109,1110,1112,1113,1114, &end # # 60 VAL HB 74 LEU MDY 4.50 (# 555:20 Unique 2.17, 4.49 A) &rst ixpk= 555, nxpk= 20, iat= 881, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2=1108,1109,1110,1112,1113,1114, &end # # 74 LEU HB+ 74 LEU MDY 4.50 (# 556:20 Unique 2.14, 3.26 A) &rst ixpk= 556, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1=1103,1104, igr2=1108,1109,1110,1112,1113,1114, &end # # 0 AMB 20-3:557 74 LEU MDY 2.80 (# 557:20 Single Ambig) &rst ixpk= 557, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1=1106, 357, igr2=1108,1109,1110,1112,1113,1114, &end # # 74 LEU HB- 74 LEU MDY 3.50 (# 558:20 Unique 2.14, 3.26 A) &rst ixpk= 558, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1=1103,1104, igr2=1108,1109,1110,1112,1113,1114, &end # # 0 AMB 20-3:559 74 LEU MDY 4.50 (# 559:20 Single Ambig) &rst ixpk= 559, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.18, r4= 9.68, igr1= 921, 922, 923, 925, 926, 927, 503, 504, 505, 507, 508, 509, igr2=1108,1109,1110,1112,1113,1114, &end # # 25 VAL MGY 74 LEU MDY 4.50 (# 561:20 Unique 2.89, 6.81 A) &rst ixpk= 561, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68, igr1= 359, 360, 361, 363, 364, 365, igr2=1108,1109,1110,1112,1113,1114, &end # # 27 LEU MDY 74 LEU MDY 4.50 (# 562:20 Unique 3.11, 6.73 A) &rst ixpk= 562, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68, igr1= 388, 389, 390, 392, 393, 394, igr2=1108,1109,1110,1112,1113,1114, &end # # 27 LEU MDX 74 LEU MDY 4.50 (# 563:20 Unique 3.11, 6.73 A) &rst ixpk= 563, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68, igr1= 388, 389, 390, 392, 393, 394, igr2=1108,1109,1110,1112,1113,1114, &end # # 0 AMB 20-3:568 63 LEU MDY 4.50 (# 568:20 Single Ambig) &rst ixpk= 568, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 906, 907, 906, 907, igr2= 940, 941, 942, 944, 945, 946, &end # # 0 AMB 20-3:569 0 AMB 20-1:569 3.50 (# 569:20 Double Ambig) &rst ixpk= 569, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 318, 319, 933, igr2= 487, 488, 489, 491, 492, 493, 940, 941, 942, 944, 945, 946, &end # # 0 AMB 20-3:570 63 LEU MDY 3.50 (# 570:20 Single Ambig) &rst ixpk= 570, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1=1122,1123,1092,1093, igr2= 940, 941, 942, 944, 945, 946, &end # # 0 AMB 20-3:571 0 AMB 20-1:571 4.50 (# 571:20 Double Ambig) &rst ixpk= 571, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.58, r4= 9.08, igr1=1122,1123, 318, 319, igr2= 940, 941, 942, 944, 945, 946, 487, 488, 489, 491, 492, 493, &end # # 0 AMB 20-3:574 0 AMB 20-1:574 5.50 (# 574:20 Double Ambig) &rst ixpk= 574, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.99, r4=10.49, igr1= 275, 276,1133, igr2= 487, 488, 489, 491, 492, 493, 940, 941, 942, 944, 945, 946, &end # # 0 AMB 20-3:575 63 LEU MDY 2.80 (# 575:20 Single Ambig) &rst ixpk= 575, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1= 938,1176,1177,1178, igr2= 940, 941, 942, 944, 945, 946, &end # # 0 AMB 20-3:597 18 LEU MDX 4.50 (# 597:20 Single Ambig) &rst ixpk= 597, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 720, 785, igr2= 258, 259, 260, 262, 263, 264, &end # # 54 VAL HA 18 LEU MDX 5.50 (# 598:20 Unique 2.70, 5.25 A) &rst ixpk= 598, nxpk= 20, iat= 796, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 258, 259, 260, 262, 263, 264, &end # # 18 LEU HB+ 18 LEU MDX 3.50 (# 599:20 Unique 2.00, 3.26 A) &rst ixpk= 599, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 253, 254, igr2= 258, 259, 260, 262, 263, 264, &end # # 52 LEU HB+ 18 LEU MDX 3.50 (# 600:20 Unique 2.00, 4.15 A) &rst ixpk= 600, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 768, 769, igr2= 258, 259, 260, 262, 263, 264, &end # # 52 LEU HB- 18 LEU MDX 2.80 (# 601:20 Unique 2.00, 4.15 A) &rst ixpk= 601, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 768, 769, igr2= 258, 259, 260, 262, 263, 264, &end # # 23 ALA MB 18 LEU MDX 2.80 (# 602:20 Unique 2.00, 4.80 A) &rst ixpk= 602, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr1= 327, 328, 329, igr2= 258, 259, 260, 262, 263, 264, &end # # 46 LYS HA 0 AMB 20-1:606 4.50 (# 606:20 Single Ambig) &rst ixpk= 606, nxpk= 20, iat= 667, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2= 672, 673, 672, 673, &end # # 44 PHE HB- 0 AMB 20-1:607 4.50 (# 607:20 Single Ambig) &rst ixpk= 607, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 633, 634, igr2= 672, 673, 672, 673, &end # # 0 AMB 20-3:609 0 AMB 20-1:609 4.50 (# 609:20 Double Ambig) &rst ixpk= 609, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1= 203, 204, 203, 204, igr2= 197, 198, 197, 198, &end # # 4 LYS HA 4 LYS HG+ 4.50 (# 611:20 Unique 2.23, 3.10 A) &rst ixpk= 611, nxpk= 20, iat= 43, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 48, 49, &end # # 0 AMB 20-3:612 0 AMB 20-1:612 5.50 (# 612:20 Double Ambig) &rst ixpk= 612, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=11.00, r4=11.50, igr1= 54, 55, 54, 55, 906, 907, 906, 907, igr2= 48, 49, 48, 49, 900, 901, 900, 901, &end # # 4 LYS HB- 4 LYS HG+ 3.50 (# 613:20 Unique 2.23, 2.67 A) &rst ixpk= 613, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 45, 46, igr2= 48, 49, &end # # 0 AMB 20-3:614 0 AMB 20-1:614 4.50 (# 614:20 Double Ambig) &rst ixpk= 614, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1=1949,1667, igr2=1956,1957,1958,1960,1961,1962,1674,1675,1676,1678, 1679,1680, &end # # 0 AMB 20-3:617 77 ARG HG- 5.50 (# 617:20 Single Ambig) &rst ixpk= 617, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 903, 904, 903, 904, 897, 898, igr2=1155,1156, &end # # 0 AMB 20-3:618 4 LYS HG- 4.50 (# 618:20 Single Ambig) &rst ixpk= 618, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 54, 55, 54, 55, igr2= 48, 49, &end # # 89 LYS HA 0 AMB 20-1:621 7.00 (# 621:20 Single Ambig) &rst ixpk= 621, nxpk= 20, iat=1334, -1, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32, igr2=1339,1340,1339,1340, &end # # 0 AMB 20-3:626 14 LYS HG- 3.50 (# 626:20 Single Ambig) &rst ixpk= 626, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 203, 204, 203, 204, igr2= 197, 198, &end # # 27 LEU HA 27 LEU MDX 5.50 (# 631:20 Unique 1.99, 3.90 A) &rst ixpk= 631, nxpk= 20, iat= 381, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 388, 389, 390, 392, 393, 394, &end # # 31 THR HB 27 LEU MDX 5.50 (# 632:20 Unique 2.05, 5.02 A) &rst ixpk= 632, nxpk= 20, iat= 444, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 388, 389, 390, 392, 393, 394, &end # # 0 AMB 20-3:635 27 LEU MDX 5.50 (# 635:20 Single Ambig) &rst ixpk= 635, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.34, r4= 9.84, igr1= 185, 186, 473, 474, igr2= 388, 389, 390, 392, 393, 394, &end # # 0 AMB 20-3:636 27 LEU MDX 5.50 (# 636:20 Single Ambig) &rst ixpk= 636, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.34, r4= 9.84, igr1= 67, 68, 867, 868, igr2= 388, 389, 390, 392, 393, 394, &end # # 72 ILE HB 27 LEU MDX 5.50 (# 637:20 Unique 3.15, 7.33 A) &rst ixpk= 637, nxpk= 20, iat=1073, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 388, 389, 390, 392, 393, 394, &end # # 0 AMB 20-3:638 27 LEU MDX 2.80 (# 638:20 Single Ambig) &rst ixpk= 638, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1= 446, 447, 448, 386, igr2= 388, 389, 390, 392, 393, 394, &end # # 0 AMB 20-3:639 27 LEU MDX 4.50 (# 639:20 Single Ambig) &rst ixpk= 639, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.18, r4= 9.68, igr1= 921, 922, 923, 925, 926, 927, 966, 967, 968, 970, 971, 972, igr2= 388, 389, 390, 392, 393, 394, &end # # 0 AMB 20-3:640 27 LEU MDX 2.80 (# 640:20 Single Ambig) &rst ixpk= 640, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.93, r4= 6.43, igr1=1108,1109,1110,1112,1113,1114,1075,1076,1077, 883, 884, 885, 887, 888, 889, igr2= 388, 389, 390, 392, 393, 394, &end # # 25 VAL MGY 27 LEU MDX 3.50 (# 641:20 Unique 2.64, 7.32 A) &rst ixpk= 641, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 359, 360, 361, 363, 364, 365, igr2= 388, 389, 390, 392, 393, 394, &end # # 33 GLY HA- 74 LEU MDX 5.50 (# 651:20 Unique 2.06, 4.68 A) &rst ixpk= 651, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 473, 474, igr2=1108,1109,1110,1112,1113,1114, &end # # 62 VAL HA 74 LEU MDX 3.50 (# 652:20 Unique 2.00, 4.41 A) &rst ixpk= 652, nxpk= 20, iat= 917, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2=1108,1109,1110,1112,1113,1114, &end # # 74 LEU HB+ 74 LEU MDX 4.50 (# 654:20 Unique 2.14, 3.26 A) &rst ixpk= 654, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1=1103,1104, igr2=1108,1109,1110,1112,1113,1114, &end # # 74 LEU HG 74 LEU MDX 4.50 (# 655:20 Unique 2.21, 2.63 A) &rst ixpk= 655, nxpk= 20, iat=1106, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2=1108,1109,1110,1112,1113,1114, &end # # 74 LEU HB- 74 LEU MDX 3.50 (# 656:20 Unique 2.14, 3.26 A) &rst ixpk= 656, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1=1103,1104, igr2=1108,1109,1110,1112,1113,1114, &end # # 62 VAL MGY 74 LEU MDX 4.50 (# 657:20 Unique 2.00, 5.75 A) &rst ixpk= 657, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68, igr1= 921, 922, 923, 925, 926, 927, igr2=1108,1109,1110,1112,1113,1114, &end # # 27 LEU MDY 74 LEU MDX 4.50 (# 659:20 Unique 3.11, 6.73 A) &rst ixpk= 659, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68, igr1= 388, 389, 390, 392, 393, 394, igr2=1108,1109,1110,1112,1113,1114, &end # # 27 LEU MDX 74 LEU MDX 3.50 (# 660:20 Unique 3.11, 6.73 A) &rst ixpk= 660, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 388, 389, 390, 392, 393, 394, igr2=1108,1109,1110,1112,1113,1114, &end # # 76 ILE HA 60 VAL MGY 4.50 (# 661:20 Unique 2.91, 6.00 A) &rst ixpk= 661, nxpk= 20, iat=1131, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 883, 884, 885, 887, 888, 889, &end # # 0 AMB 20-3:662 60 VAL MGY 4.50 (# 662:20 Single Ambig) &rst ixpk= 662, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 848, 501,1133, igr2= 883, 884, 885, 887, 888, 889, &end # # 0 AMB 20-3:663 60 VAL MGY 2.80 (# 663:20 Single Ambig) &rst ixpk= 663, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1=1139,1140,1139,1140, 881, igr2= 883, 884, 885, 887, 888, 889, &end # # 0 AMB 20-3:664 60 VAL MGY 3.50 (# 664:20 Single Ambig) &rst ixpk= 664, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1103,1104,1188,1189,1190, igr2= 883, 884, 885, 887, 888, 889, &end # # 0 AMB 20-3:665 60 VAL MGY 4.50 (# 665:20 Single Ambig) &rst ixpk= 665, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.75, r4= 9.25, igr1=1142,1143,1144, 503, 504, 505, 507, 508, 509, igr2= 883, 884, 885, 887, 888, 889, &end # # 25 VAL MGY 60 VAL MGY 3.50 (# 666:20 Unique 2.20, 5.36 A) &rst ixpk= 666, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 359, 360, 361, 363, 364, 365, igr2= 883, 884, 885, 887, 888, 889, &end # # 27 LEU MDY 60 VAL MGY 5.50 (# 667:20 Unique 3.32, 7.64 A) &rst ixpk= 667, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.99, r4=10.49, igr1= 388, 389, 390, 392, 393, 394, igr2= 883, 884, 885, 887, 888, 889, &end # # 0 AMB 20-3:669 40 VAL MGX 4.50 (# 669:20 Single Ambig) &rst ixpk= 669, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 709, 710, 709, 710, igr2= 581, 582, 583, 585, 586, 587, &end # # 0 AMB 20-3:670 60 VAL MGY 5.50 (# 670:20 Single Ambig) &rst ixpk= 670, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.25, r4=10.75, igr1= 357, 773, 774, 775, 777, 778, 779, igr2= 883, 884, 885, 887, 888, 889, &end # # 0 AMB 20-3:672 52 LEU MDX 5.50 (# 672:20 Single Ambig) &rst ixpk= 672, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 749, 499, igr2= 773, 774, 775, 777, 778, 779, &end # # 51 HIS HB- 52 LEU MDX 5.50 (# 673:20 Unique 3.77, 5.49 A) &rst ixpk= 673, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 751, 752, igr2= 773, 774, 775, 777, 778, 779, &end # # 0 AMB 20-3:674 52 LEU MDX 4.50 (# 674:20 Single Ambig) &rst ixpk= 674, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 751, 752, 821, 822, igr2= 773, 774, 775, 777, 778, 779, &end # # 56 ASP HB- 52 LEU MDX 5.50 (# 675:20 Unique 5.33, 8.28 A) &rst ixpk= 675, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 821, 822, igr2= 773, 774, 775, 777, 778, 779, &end # # 0 AMB 20-3:676 52 LEU MDX 5.50 (# 676:20 Single Ambig) &rst ixpk= 676, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.34, r4= 9.84, igr1=1203,1204,1203,1204, igr2= 773, 774, 775, 777, 778, 779, &end # # 0 AMB 20-3:677 52 LEU MDX 7.00 (# 677:20 Single Ambig) &rst ixpk= 677, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=11.33, r4=11.83, igr1=1133, 848, 501, igr2= 773, 774, 775, 777, 778, 779, &end # # 0 AMB 20-3:678 52 LEU MDX 7.00 (# 678:20 Single Ambig) &rst ixpk= 678, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=11.89, r4=12.39, igr1=1139,1140,1139,1140, igr2= 773, 774, 775, 777, 778, 779, &end # # 52 LEU HB- 52 LEU MDX 3.50 (# 680:20 Unique 2.09, 3.26 A) &rst ixpk= 680, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 768, 769, igr2= 773, 774, 775, 777, 778, 779, &end # # 0 AMB 20-3:681 52 LEU MDX 2.80 (# 681:20 Single Ambig) &rst ixpk= 681, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.22, r4= 5.72, igr1= 581, 582, 583, 585, 586, 587, 771, igr2= 773, 774, 775, 777, 778, 779, &end # # 25 VAL MGY 52 LEU MDX 5.50 (# 682:20 Unique 3.97, 7.44 A) &rst ixpk= 682, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.99, r4=10.49, igr1= 359, 360, 361, 363, 364, 365, igr2= 773, 774, 775, 777, 778, 779, &end # # 0 AMB 20-3:689 0 AMB 20-1:689 3.50 (# 689:20 Double Ambig) &rst ixpk= 689, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1=1949,1667, igr2=1956,1957,1958,1960,1961,1962,1674,1675,1676,1678, 1679,1680, &end # # 64 ALA HA 7 VAL MGX 2.80 (# 691:20 Unique 2.04, 4.24 A) &rst ixpk= 691, nxpk= 20, iat= 952, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 104, 105, 106, 108, 109, 110, &end # # 7 VAL HA 7 VAL MGX 2.80 (# 692:20 Unique 2.28, 3.44 A) &rst ixpk= 692, nxpk= 20, iat= 100, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 104, 105, 106, 108, 109, 110, &end # # 0 AMB 20-3:693 7 VAL MGX 2.80 (# 693:20 Single Ambig) &rst ixpk= 693, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 102, 87, 88, 87, 88, igr2= 104, 105, 106, 108, 109, 110, &end # # 24 PHE HB+ 16 THR MG2 4.50 (# 697:20 Unique 2.07, 5.11 A) &rst ixpk= 697, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 337, 338, igr2= 234, 235, 236, &end # # 16 THR HA 16 THR MG2 2.80 (# 698:20 Unique 2.11, 3.09 A) &rst ixpk= 698, nxpk= 20, iat= 230, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 234, 235, 236, &end # # 16 THR HB 16 THR MG2 2.80 (# 699:20 Unique 2.23, 2.64 A) &rst ixpk= 699, nxpk= 20, iat= 232, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 234, 235, 236, &end # # 0 AMB 20-3:700 16 THR MG2 4.50 (# 700:20 Single Ambig) &rst ixpk= 700, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 461, 462, 461, 462, igr2= 234, 235, 236, &end # # 0 AMB 20-3:701 16 THR MG2 3.50 (# 701:20 Single Ambig) &rst ixpk= 701, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 194, 195, 194, 195, igr2= 234, 235, 236, &end # # 26 ALA MB 16 THR MG2 2.80 (# 702:20 Unique 2.19, 5.28 A) &rst ixpk= 702, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 373, 374, 375, igr2= 234, 235, 236, &end # # 0 AMB 20-3:703 16 THR MG2 4.50 (# 703:20 Single Ambig) &rst ixpk= 703, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.75, r4= 9.25, igr1= 218, 219, 220, 222, 223, 224, 800, 801, 802, 804, 805, 806, 800, 801, 802, 804, 805, 806, igr2= 234, 235, 236, &end # # 25 VAL MGY 16 THR MG2 5.50 (# 704:20 Unique 4.49, 8.32 A) &rst ixpk= 704, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40, igr1= 359, 360, 361, 363, 364, 365, igr2= 234, 235, 236, &end # # 8 GLY HA- 7 VAL MGX 4.50 (# 705:20 Unique 3.42, 5.63 A) &rst ixpk= 705, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 116, 117, igr2= 104, 105, 106, 108, 109, 110, &end # # 64 ALA MB 7 VAL MGX 3.50 (# 707:20 Unique 2.92, 6.39 A) &rst ixpk= 707, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 954, 955, 956, igr2= 104, 105, 106, 108, 109, 110, &end # # 0 AMB 20-3:709 0 AMB 20-1:709 3.50 (# 709:20 Double Ambig) &rst ixpk= 709, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1= 933, 214, igr2= 104, 105, 106, 108, 109, 110, 218, 219, 220, 222, 223, 224, &end # # 54 VAL HA 15 VAL MGY 4.50 (# 710:20 Unique 2.03, 3.57 A) &rst ixpk= 710, nxpk= 20, iat= 796, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 218, 219, 220, 222, 223, 224, &end # # 56 ASP HB+ 15 VAL MGY 3.50 (# 711:20 Unique 2.95, 5.79 A) &rst ixpk= 711, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 821, 822, igr2= 218, 219, 220, 222, 223, 224, &end # # 15 VAL HB 15 VAL MGY 2.80 (# 712:20 Unique 2.22, 2.63 A) &rst ixpk= 712, nxpk= 20, iat= 216, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 218, 219, 220, 222, 223, 224, &end # # 25 VAL MGY 15 VAL MGY 4.50 (# 713:20 Unique 2.06, 5.42 A) &rst ixpk= 713, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68, igr1= 359, 360, 361, 363, 364, 365, igr2= 218, 219, 220, 222, 223, 224, &end # # 48 ILE QD1 23 ALA MB 2.80 (# 715:20 Unique 2.05, 4.39 A) &rst ixpk= 715, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 712, 713, 714, igr2= 327, 328, 329, &end # # 34 LEU MDY 23 ALA MB 5.50 (# 716:20 Unique 4.71, 8.12 A) &rst ixpk= 716, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40, igr1= 487, 488, 489, 491, 492, 493, igr2= 327, 328, 329, &end # # 0 AMB 20-3:717 23 ALA MB 5.50 (# 717:20 Single Ambig) &rst ixpk= 717, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 253, 254,1139,1140, igr2= 327, 328, 329, &end # # 0 AMB 20-3:718 23 ALA MB 3.50 (# 718:20 Single Ambig) &rst ixpk= 718, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 253, 254, 768, 769, igr2= 327, 328, 329, &end # # 0 AMB 20-3:719 54 VAL MGY 4.50 (# 719:20 Single Ambig) &rst ixpk= 719, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 230, 812, 813, igr2= 800, 801, 802, 804, 805, 806, &end # # 17 GLY HA+ 54 VAL MGY 3.50 (# 720:20 Unique 1.99, 4.21 A) &rst ixpk= 720, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 244, 245, igr2= 800, 801, 802, 804, 805, 806, &end # # 53 SER HB+ 54 VAL MGY 7.00 (# 721:20 Unique 4.13, 6.98 A) &rst ixpk= 721, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.59, r4=11.09, igr1= 787, 788, igr2= 800, 801, 802, 804, 805, 806, &end # # 54 VAL HA 54 VAL MGY 2.80 (# 722:20 Unique 2.24, 3.25 A) &rst ixpk= 722, nxpk= 20, iat= 796, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 800, 801, 802, 804, 805, 806, &end # # 54 VAL HB 54 VAL MGY 2.80 (# 723:20 Unique 2.24, 2.63 A) &rst ixpk= 723, nxpk= 20, iat= 798, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 800, 801, 802, 804, 805, 806, &end # # 0 AMB 20-3:736 79 THR MG2 7.00 (# 736:20 Single Ambig) &rst ixpk= 736, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.59, r4=11.09, igr1= 906, 907, 906, 907, igr2=1188,1189,1190, &end # # 59 GLN HG+ 79 THR MG2 5.50 (# 737:20 Unique 2.35, 6.88 A) &rst ixpk= 737, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 867, 868, igr2=1188,1189,1190, &end # # 60 VAL MGY 79 THR MG2 4.50 (# 738:20 Unique 2.62, 6.62 A) &rst ixpk= 738, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 883, 884, 885, 887, 888, 889, igr2=1188,1189,1190, &end # # 76 ILE HA 79 THR MG2 4.50 (# 739:20 Unique 1.99, 2.89 A) &rst ixpk= 739, nxpk= 20, iat=1131, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1188,1189,1190, &end # # 0 AMB 20-3:740 79 THR MG2 2.80 (# 740:20 Single Ambig) &rst ixpk= 740, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1=1186,1184, igr2=1188,1189,1190, &end # # 59 GLN HG- 79 THR MG2 5.50 (# 741:20 Unique 2.35, 6.88 A) &rst ixpk= 741, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 867, 868, igr2=1188,1189,1190, &end # # 0 AMB 20-3:742 79 THR MG2 4.50 (# 742:20 Single Ambig) &rst ixpk= 742, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 864, 865,1133, igr2=1188,1189,1190, &end # # 59 GLN HB- 79 THR MG2 4.50 (# 743:20 Unique 3.17, 6.79 A) &rst ixpk= 743, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 864, 865, igr2=1188,1189,1190, &end # # 61 LYS HB+ 79 THR MG2 4.50 (# 744:20 Unique 3.12, 5.94 A) &rst ixpk= 744, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 897, 898, igr2=1188,1189,1190, &end # # 0 AMB 20-3:745 79 THR MG2 3.50 (# 745:20 Single Ambig) &rst ixpk= 745, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, igr1= 897, 898,1176,1177,1178, igr2=1188,1189,1190, &end # # 76 ILE QD1 79 THR MG2 3.50 (# 746:20 Unique 2.83, 5.59 A) &rst ixpk= 746, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1142,1143,1144, igr2=1188,1189,1190, &end # # 0 AMB 20-3:747 79 THR MG2 2.80 (# 747:20 Single Ambig) &rst ixpk= 747, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.44, r4= 5.94, igr1= 138, 139, 140, 142, 143, 144, 138, 139, 140, 142, 143, 144, 850, 851, 852, 854, 855, 856, igr2=1188,1189,1190, &end # # 0 AMB 20-3:748 54 VAL MGY 4.50 (# 748:20 Single Ambig) &rst ixpk= 748, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 785, 720, igr2= 800, 801, 802, 804, 805, 806, &end # # 17 GLY HA- 54 VAL MGY 4.50 (# 749:20 Unique 1.99, 4.21 A) &rst ixpk= 749, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 244, 245, igr2= 800, 801, 802, 804, 805, 806, &end # # 15 VAL HB 54 VAL MGY 4.50 (# 750:20 Unique 3.12, 4.97 A) &rst ixpk= 750, nxpk= 20, iat= 216, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 800, 801, 802, 804, 805, 806, &end # # 18 LEU HG 54 VAL MGY 3.50 (# 751:20 Unique 2.00, 5.23 A) &rst ixpk= 751, nxpk= 20, iat= 256, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 800, 801, 802, 804, 805, 806, &end # # 18 LEU HB- 54 VAL MGY 4.50 (# 752:20 Unique 2.22, 5.57 A) &rst ixpk= 752, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 253, 254, igr2= 800, 801, 802, 804, 805, 806, &end # # 15 VAL HB 15 VAL MGX 2.80 (# 753:20 Unique 2.22, 2.63 A) &rst ixpk= 753, nxpk= 20, iat= 216, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 218, 219, 220, 222, 223, 224, &end # # 56 ASP HB- 58 VAL MGY 4.50 (# 755:20 Unique 2.67, 5.84 A) &rst ixpk= 755, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 821, 822, igr2= 850, 851, 852, 854, 855, 856, &end # # 0 AMB 20-3:756 58 VAL MGY 5.50 (# 756:20 Single Ambig) &rst ixpk= 756, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 819, 749, igr2= 850, 851, 852, 854, 855, 856, &end # # 56 ASP HB+ 58 VAL MGY 4.50 (# 757:20 Unique 2.67, 5.84 A) &rst ixpk= 757, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 821, 822, igr2= 850, 851, 852, 854, 855, 856, &end # # 58 VAL HB 58 VAL MGY 2.80 (# 758:20 Unique 2.22, 2.63 A) &rst ixpk= 758, nxpk= 20, iat= 848, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 850, 851, 852, 854, 855, 856, &end # # 15 VAL HA 15 VAL MGX 2.80 (# 760:20 Unique 2.27, 3.11 A) &rst ixpk= 760, nxpk= 20, iat= 214, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 218, 219, 220, 222, 223, 224, &end # # 56 ASP HB+ 15 VAL MGX 4.50 (# 761:20 Unique 2.95, 5.79 A) &rst ixpk= 761, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 821, 822, igr2= 218, 219, 220, 222, 223, 224, &end # # 54 VAL HA 15 VAL MGX 2.80 (# 765:20 Unique 2.03, 3.57 A) &rst ixpk= 765, nxpk= 20, iat= 796, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 218, 219, 220, 222, 223, 224, &end # # 59 GLN HG- 58 VAL MGY 7.00 (# 766:20 Unique 3.10, 6.61 A) &rst ixpk= 766, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.59, r4=11.09, igr1= 867, 868, igr2= 850, 851, 852, 854, 855, 856, &end # # 62 VAL HA 62 VAL MGX 3.50 (# 767:20 Unique 2.26, 3.35 A) &rst ixpk= 767, nxpk= 20, iat= 917, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 921, 922, 923, 925, 926, 927, &end # # 7 VAL HA 62 VAL MGX 3.50 (# 768:20 Unique 2.00, 3.95 A) &rst ixpk= 768, nxpk= 20, iat= 100, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 921, 922, 923, 925, 926, 927, &end # # 62 VAL HB 62 VAL MGX 3.50 (# 769:20 Unique 2.22, 2.63 A) &rst ixpk= 769, nxpk= 20, iat= 919, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 921, 922, 923, 925, 926, 927, &end # # 0 AMB 20-3:770 35 VAL MGX 7.00 (# 770:20 Single Ambig) &rst ixpk= 770, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=11.89, r4=12.39, igr1= 567, 568, 567, 568, igr2= 503, 504, 505, 507, 508, 509, &end # # 0 AMB 20-3:771 62 VAL MGX 4.50 (# 771:20 Single Ambig) &rst ixpk= 771, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 964, 102, igr2= 921, 922, 923, 925, 926, 927, &end # # 0 AMB 20-3:772 0 AMB 20-1:772 2.80 (# 772:20 Double Ambig) &rst ixpk= 772, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.32, r4= 6.82, igr1=1103,1104, 327, 328, 329, 104, 105, 106, 108, 109, 110, igr2= 503, 504, 505, 507, 508, 509, 921, 922, 923, 925, 926, 927, &end # # 0 AMB 20-3:774 27 LEU MDY 5.50 (# 774:20 Single Ambig) &rst ixpk= 774, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.25, r4=10.75, igr1= 458, 459, 836, 837, 429, 430, 848, igr2= 388, 389, 390, 392, 393, 394, &end # # 72 ILE HB 27 LEU MDY 5.50 (# 775:20 Unique 3.15, 7.33 A) &rst ixpk= 775, nxpk= 20, iat=1073, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 388, 389, 390, 392, 393, 394, &end # # 25 VAL HB 27 LEU MDY 4.50 (# 776:20 Unique 3.23, 6.19 A) &rst ixpk= 776, nxpk= 20, iat= 357, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 388, 389, 390, 392, 393, 394, &end # # 27 LEU HA 27 LEU MDY 2.80 (# 777:20 Unique 1.99, 3.90 A) &rst ixpk= 777, nxpk= 20, iat= 381, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 388, 389, 390, 392, 393, 394, &end # # 11 TYR HB+ 27 LEU MDY 4.50 (# 778:20 Unique 2.04, 4.76 A) &rst ixpk= 778, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 152, 153, igr2= 388, 389, 390, 392, 393, 394, &end # # 0 AMB 20-3:779 27 LEU MDY 4.50 (# 779:20 Single Ambig) &rst ixpk= 779, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 185, 186, 473, 474, igr2= 388, 389, 390, 392, 393, 394, &end # # 27 LEU HG 27 LEU MDY 3.50 (# 780:20 Unique 2.21, 2.63 A) &rst ixpk= 780, nxpk= 20, iat= 386, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 388, 389, 390, 392, 393, 394, &end # # 0 AMB 20-3:781 27 LEU MDY 4.50 (# 781:20 Single Ambig) &rst ixpk= 781, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.18, r4= 9.68, igr1= 921, 922, 923, 925, 926, 927, 966, 967, 968, 970, 971, 972, igr2= 388, 389, 390, 392, 393, 394, &end # # 0 AMB 20-3:782 27 LEU MDY 2.80 (# 782:20 Single Ambig) &rst ixpk= 782, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.27, r4= 6.77, igr1=1108,1109,1110,1112,1113,1114,1075,1076,1077, 883, 884, 885, 887, 888, 889, 921, 922, 923, 925, 926, 927, igr2= 388, 389, 390, 392, 393, 394, &end # # 27 LEU HB+ 27 LEU MDY 2.80 (# 783:20 Unique 1.96, 3.27 A) &rst ixpk= 783, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 383, 384, igr2= 388, 389, 390, 392, 393, 394, &end # # 25 VAL MGY 27 LEU MDY 3.50 (# 784:20 Unique 2.64, 7.32 A) &rst ixpk= 784, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 359, 360, 361, 363, 364, 365, igr2= 388, 389, 390, 392, 393, 394, &end # # 12 THR HB 12 THR MG2 2.80 (# 786:20 Unique 2.23, 2.64 A) &rst ixpk= 786, nxpk= 20, iat= 173, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 175, 176, 177, &end # # 13 GLY HA- 12 THR MG2 4.50 (# 787:20 Unique 3.49, 5.26 A) &rst ixpk= 787, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 185, 186, igr2= 175, 176, 177, &end # # 57 GLU HG+ 12 THR MG2 3.50 (# 788:20 Unique 2.00, 3.88 A) &rst ixpk= 788, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 836, 837, igr2= 175, 176, 177, &end # # 0 AMB 20-3:789 12 THR MG2 3.50 (# 789:20 Single Ambig) &rst ixpk= 789, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 836, 837, 864, 865, igr2= 175, 176, 177, &end # # 0 AMB 20-3:799 110 THR MG2 2.80 (# 799:20 Single Ambig) &rst ixpk= 799, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1=1653,1655, igr2=1657,1658,1659, &end # # 31 THR HA 31 THR MG2 2.80 (# 801:20 Unique 2.34, 3.11 A) &rst ixpk= 801, nxpk= 20, iat= 442, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 446, 447, 448, &end # # 31 THR HB 31 THR MG2 3.50 (# 802:20 Unique 2.23, 2.64 A) &rst ixpk= 802, nxpk= 20, iat= 444, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 446, 447, 448, &end # # 72 ILE HG1+ 31 THR MG2 4.50 (# 803:20 Unique 2.45, 4.60 A) &rst ixpk= 803, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1079,1080, igr2= 446, 447, 448, &end # # 72 ILE QD1 31 THR MG2 2.80 (# 804:20 Unique 2.01, 3.91 A) &rst ixpk= 804, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=1082,1083,1084, igr2= 446, 447, 448, &end # # 27 LEU HB- 31 THR MG2 3.50 (# 805:20 Unique 3.62, 5.96 A) &rst ixpk= 805, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 383, 384, igr2= 446, 447, 448, &end # # 27 LEU MDX 31 THR MG2 2.80 (# 806:20 Unique 2.13, 5.86 A) &rst ixpk= 806, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr1= 388, 389, 390, 392, 393, 394, igr2= 446, 447, 448, &end # # 9 SER HA 0 AMB 20-1:807 4.50 (# 807:20 Single Ambig) &rst ixpk= 807, nxpk= 20, iat= 123, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr2= 138, 139, 140, 142, 143, 144, 138, 139, 140, 142, 143, 144, &end # # 0 AMB 20-3:808 0 AMB 20-1:808 4.50 (# 808:20 Double Ambig) &rst ixpk= 808, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.18, r4= 9.68, igr1= 906, 907, 906, 907, 906, 907, igr2= 138, 139, 140, 142, 143, 144, 138, 139, 140, 142, 143, 144, &end # # 0 AMB 20-3:809 0 AMB 20-1:809 3.50 (# 809:20 Double Ambig) &rst ixpk= 809, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.67, r4= 7.17, igr1= 897, 898, 897, 898, igr2= 138, 139, 140, 142, 143, 144, 138, 139, 140, 142, 143, 144, &end # # 61 LYS HB- 0 AMB 20-1:810 2.80 (# 810:20 Single Ambig) &rst ixpk= 810, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1= 897, 898, igr2= 138, 139, 140, 142, 143, 144, 138, 139, 140, 142, 143, 144, &end # # 61 LYS HG- 0 AMB 20-1:811 3.50 (# 811:20 Single Ambig) &rst ixpk= 811, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1= 900, 901, igr2= 138, 139, 140, 142, 143, 144, 138, 139, 140, 142, 143, 144, &end # # 25 VAL HA 25 VAL MGX 3.50 (# 812:20 Unique 2.28, 3.11 A) &rst ixpk= 812, nxpk= 20, iat= 355, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 359, 360, 361, 363, 364, 365, &end # # 15 VAL HA 25 VAL MGX 3.50 (# 813:20 Unique 1.99, 3.81 A) &rst ixpk= 813, nxpk= 20, iat= 214, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 359, 360, 361, 363, 364, 365, &end # # 0 AMB 20-3:814 25 VAL MGX 4.50 (# 814:20 Single Ambig) &rst ixpk= 814, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 848, 501, igr2= 359, 360, 361, 363, 364, 365, &end # # 0 AMB 20-3:815 25 VAL MGX 4.50 (# 815:20 Single Ambig) &rst ixpk= 815, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.58, r4= 9.08, igr1=1139,1140,1139,1140, 200, 201, 200, 201, igr2= 359, 360, 361, 363, 364, 365, &end # # 25 VAL HB 25 VAL MGX 2.80 (# 816:20 Unique 2.22, 2.63 A) &rst ixpk= 816, nxpk= 20, iat= 357, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 359, 360, 361, 363, 364, 365, &end # # 15 VAL MGY 25 VAL MGX 2.80 (# 817:20 Unique 2.06, 5.42 A) &rst ixpk= 817, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59, igr1= 218, 219, 220, 222, 223, 224, igr2= 359, 360, 361, 363, 364, 365, &end # # 35 VAL MGY 25 VAL MGX 3.50 (# 818:20 Unique 2.04, 6.74 A) &rst ixpk= 818, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 503, 504, 505, 507, 508, 509, igr2= 359, 360, 361, 363, 364, 365, &end # # 0 AMB 20-3:819 25 VAL MGX 2.80 (# 819:20 Single Ambig) &rst ixpk= 819, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.71, r4= 6.21, igr1= 503, 504, 505, 507, 508, 509, 883, 884, 885, 887, 888, 889, igr2= 359, 360, 361, 363, 364, 365, &end # # 22 GLY HA+ 34 LEU MDY 3.50 (# 822:20 Unique 2.08, 5.49 A) &rst ixpk= 822, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 318, 319, igr2= 487, 488, 489, 491, 492, 493, &end # # 22 GLY HA- 34 LEU MDY 4.50 (# 823:20 Unique 2.08, 5.49 A) &rst ixpk= 823, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 318, 319, igr2= 487, 488, 489, 491, 492, 493, &end # # 0 AMB 20-3:824 34 LEU MDY 4.50 (# 824:20 Single Ambig) &rst ixpk= 824, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1=1060,1061,1060,1061, igr2= 487, 488, 489, 491, 492, 493, &end # # 0 AMB 20-3:825 34 LEU MDY 4.50 (# 825:20 Single Ambig) &rst ixpk= 825, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 501, 275, 276, igr2= 487, 488, 489, 491, 492, 493, &end # # 34 LEU HB+ 34 LEU MDY 4.50 (# 826:20 Unique 2.20, 3.28 A) &rst ixpk= 826, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 482, 483, igr2= 487, 488, 489, 491, 492, 493, &end # # 34 LEU HB- 34 LEU MDY 4.50 (# 827:20 Unique 2.20, 3.28 A) &rst ixpk= 827, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 482, 483, igr2= 487, 488, 489, 491, 492, 493, &end # # 34 LEU HG 34 LEU MDY 3.50 (# 828:20 Unique 2.21, 2.63 A) &rst ixpk= 828, nxpk= 20, iat= 485, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 487, 488, 489, 491, 492, 493, &end # # 0 AMB 20-3:830 34 LEU MDY 4.50 (# 830:20 Single Ambig) &rst ixpk= 830, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 515, 499, igr2= 487, 488, 489, 491, 492, 493, &end # # 64 ALA HA 64 ALA MB 2.80 (# 833:20 Unique 2.25, 2.63 A) &rst ixpk= 833, nxpk= 20, iat= 952, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 954, 955, 956, &end # # 0 AMB 20-3:834 64 ALA MB 2.80 (# 834:20 Single Ambig) &rst ixpk= 834, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1=1092,1093,1092,1093, igr2= 954, 955, 956, &end # # 0 AMB 20-3:835 64 ALA MB 5.50 (# 835:20 Single Ambig) &rst ixpk= 835, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 102, 964, igr2= 954, 955, 956, &end # # 0 AMB 20-3:836 64 ALA MB 3.50 (# 836:20 Single Ambig) &rst ixpk= 836, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 935, 936, 935, 936, igr2= 954, 955, 956, &end # # 7 VAL MGX 64 ALA MB 4.50 (# 837:20 Unique 2.92, 6.39 A) &rst ixpk= 837, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 104, 105, 106, 108, 109, 110, igr2= 954, 955, 956, &end # # 0 AMB 20-3:838 64 ALA MB 3.50 (# 838:20 Single Ambig) &rst ixpk= 838, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.80, r4= 7.30, igr1= 104, 105, 106, 108, 109, 110, 966, 967, 968, 970, 971, 972, 966, 967, 968, 970, 971, 972, igr2= 954, 955, 956, &end # # 63 LEU MDX 64 ALA MB 4.50 (# 839:20 Unique 2.02, 6.07 A) &rst ixpk= 839, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 940, 941, 942, 944, 945, 946, igr2= 954, 955, 956, &end # # 104 THR HA 104 THR MG2 4.50 (# 841:20 Unique 2.06, 3.42 A) &rst ixpk= 841, nxpk= 20, iat=1567, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1571,1572,1573, &end # # 27 LEU MDY 31 THR MG2 4.50 (# 845:20 Unique 2.13, 5.86 A) &rst ixpk= 845, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 388, 389, 390, 392, 393, 394, igr2= 446, 447, 448, &end # # 62 VAL HA 62 VAL MGY 3.50 (# 846:20 Unique 2.26, 3.35 A) &rst ixpk= 846, nxpk= 20, iat= 917, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 921, 922, 923, 925, 926, 927, &end # # 62 VAL HB 62 VAL MGY 2.80 (# 847:20 Unique 2.22, 2.63 A) &rst ixpk= 847, nxpk= 20, iat= 919, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 921, 922, 923, 925, 926, 927, &end # # 5 PHE HB- 62 VAL MGY 3.50 (# 848:20 Unique 3.15, 7.35 A) &rst ixpk= 848, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 67, 68, igr2= 921, 922, 923, 925, 926, 927, &end # # 5 PHE HB+ 62 VAL MGY 3.50 (# 849:20 Unique 3.15, 7.35 A) &rst ixpk= 849, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 67, 68, igr2= 921, 922, 923, 925, 926, 927, &end # # 0 AMB 20-3:850 62 VAL MGY 4.50 (# 850:20 Single Ambig) &rst ixpk= 850, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1=1103,1104, 897, 898, igr2= 921, 922, 923, 925, 926, 927, &end # # 27 LEU MDY 62 VAL MGY 4.50 (# 852:20 Unique 3.34, 8.57 A) &rst ixpk= 852, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68, igr1= 388, 389, 390, 392, 393, 394, igr2= 921, 922, 923, 925, 926, 927, &end # # 27 LEU MDX 62 VAL MGY 4.50 (# 853:20 Unique 3.34, 8.57 A) &rst ixpk= 853, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68, igr1= 388, 389, 390, 392, 393, 394, igr2= 921, 922, 923, 925, 926, 927, &end # # 9 SER HB- 0 AMB 20-1:855 4.50 (# 855:20 Single Ambig) &rst ixpk= 855, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 125, 126, igr2= 138, 139, 140, 142, 143, 144, 138, 139, 140, 142, 143, 144, &end # # 0 AMB 20-3:856 0 AMB 20-1:856 4.50 (# 856:20 Double Ambig) &rst ixpk= 856, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.58, r4= 9.08, igr1= 152, 153, 152, 153, igr2= 138, 139, 140, 142, 143, 144, 138, 139, 140, 142, 143, 144, &end # # 0 AMB 20-3:857 0 AMB 20-1:857 3.50 (# 857:20 Double Ambig) &rst ixpk= 857, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1=1186,1184, igr2= 138, 139, 140, 142, 143, 144, 138, 139, 140, 142, 143, 144, &end # # 10 VAL HB 0 AMB 20-1:858 2.80 (# 858:20 Single Ambig) &rst ixpk= 858, nxpk= 20, iat= 136, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr2= 138, 139, 140, 142, 143, 144, 138, 139, 140, 142, 143, 144, &end # # 0 AMB 20-3:859 0 AMB 20-1:859 2.80 (# 859:20 Double Ambig) &rst ixpk= 859, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.34, r4= 5.84, igr1= 900, 901, 900, 901, igr2= 138, 139, 140, 142, 143, 144, 138, 139, 140, 142, 143, 144, &end # # 64 ALA MB 7 VAL MGY 3.50 (# 862:20 Unique 2.92, 6.39 A) &rst ixpk= 862, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 954, 955, 956, igr2= 104, 105, 106, 108, 109, 110, &end # # 7 VAL HA 0 AMB 20-1:863 2.80 (# 863:20 Single Ambig) &rst ixpk= 863, nxpk= 20, iat= 100, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr2= 921, 922, 923, 925, 926, 927, 104, 105, 106, 108, 109, 110, &end # # 0 AMB 20-3:864 7 VAL MGY 3.50 (# 864:20 Single Ambig) &rst ixpk= 864, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 933, 952, igr2= 104, 105, 106, 108, 109, 110, &end # # 8 GLY HA- 7 VAL MGY 4.50 (# 865:20 Unique 3.42, 5.63 A) &rst ixpk= 865, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 116, 117, igr2= 104, 105, 106, 108, 109, 110, &end # # 0 AMB 20-3:866 7 VAL MGY 2.80 (# 866:20 Single Ambig) &rst ixpk= 866, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 102, 87, 88, 87, 88, igr2= 104, 105, 106, 108, 109, 110, &end # # 72 ILE HA 7 VAL MGY 7.00 (# 867:20 Unique 6.38, 9.42 A) &rst ixpk= 867, nxpk= 20, iat=1071, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr2= 104, 105, 106, 108, 109, 110, &end # # 55 GLY HA- 54 VAL MGX 4.50 (# 869:20 Unique 3.25, 5.30 A) &rst ixpk= 869, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 812, 813, igr2= 800, 801, 802, 804, 805, 806, &end # # 54 VAL HA 54 VAL MGX 3.50 (# 870:20 Unique 2.24, 3.25 A) &rst ixpk= 870, nxpk= 20, iat= 796, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 800, 801, 802, 804, 805, 806, &end # # 54 VAL HB 54 VAL MGX 2.80 (# 871:20 Unique 2.24, 2.63 A) &rst ixpk= 871, nxpk= 20, iat= 798, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 800, 801, 802, 804, 805, 806, &end # # 59 GLN HG- 0 AMB 20-1:873 4.50 (# 873:20 Single Ambig) &rst ixpk= 873, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 867, 868, igr2= 138, 139, 140, 142, 143, 144, 138, 139, 140, 142, 143, 144, &end # # 25 VAL MGY 63 LEU MDX 7.00 (# 876:20 Unique 9.45,13.84 A) &rst ixpk= 876, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=12.72, r4=13.22, igr1= 359, 360, 361, 363, 364, 365, igr2= 940, 941, 942, 944, 945, 946, &end # # 63 LEU HA 63 LEU MDX 2.80 (# 877:20 Unique 2.83, 4.59 A) &rst ixpk= 877, nxpk= 20, iat= 933, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 940, 941, 942, 944, 945, 946, &end # # 62 VAL HA 63 LEU MDX 5.50 (# 878:20 Unique 2.78, 5.42 A) &rst ixpk= 878, nxpk= 20, iat= 917, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 940, 941, 942, 944, 945, 946, &end # # 0 AMB 20-3:879 63 LEU MDX 4.50 (# 879:20 Single Ambig) &rst ixpk= 879, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1=1122,1123,1092,1093, igr2= 940, 941, 942, 944, 945, 946, &end # # 8 GLY HA- 63 LEU MDX 5.50 (# 880:20 Unique 4.53, 9.27 A) &rst ixpk= 880, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 116, 117, igr2= 940, 941, 942, 944, 945, 946, &end # # 75 SER HB- 63 LEU MDX 4.50 (# 881:20 Unique 2.01, 4.08 A) &rst ixpk= 881, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1=1122,1123, igr2= 940, 941, 942, 944, 945, 946, &end # # 0 AMB 20-3:882 63 LEU MDX 4.50 (# 882:20 Single Ambig) &rst ixpk= 882, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 906, 907, 906, 907, igr2= 940, 941, 942, 944, 945, 946, &end # # 0 AMB 20-3:883 63 LEU MDX 2.80 (# 883:20 Single Ambig) &rst ixpk= 883, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.22, r4= 5.72, igr1= 954, 955, 956, 938,1176,1177,1178, igr2= 940, 941, 942, 944, 945, 946, &end # # 0 AMB 20-3:884 63 LEU MDX 4.50 (# 884:20 Single Ambig) &rst ixpk= 884, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 900, 901,1103,1104, igr2= 940, 941, 942, 944, 945, 946, &end # # 0 AMB 20-3:885 40 VAL MGY 4.50 (# 885:20 Single Ambig) &rst ixpk= 885, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68, igr1=1135,1136,1137, 327, 328, 329, igr2= 581, 582, 583, 585, 586, 587, &end # # 0 AMB 20-3:886 40 VAL MGY 4.50 (# 886:20 Single Ambig) &rst ixpk= 886, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 318, 319, 593, igr2= 581, 582, 583, 585, 586, 587, &end # # 41 THR HB 40 VAL MGY 3.50 (# 887:20 Unique 2.99, 5.62 A) &rst ixpk= 887, nxpk= 20, iat= 595, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 581, 582, 583, 585, 586, 587, &end # # 37 ILE HA 40 VAL MGY 4.50 (# 888:20 Unique 2.00, 4.17 A) &rst ixpk= 888, nxpk= 20, iat= 532, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 581, 582, 583, 585, 586, 587, &end # # 40 VAL HA 40 VAL MGY 3.50 (# 889:20 Unique 2.28, 3.11 A) &rst ixpk= 889, nxpk= 20, iat= 577, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 581, 582, 583, 585, 586, 587, &end # # 51 HIS HB+ 40 VAL MGY 4.50 (# 891:20 Unique 2.66, 5.55 A) &rst ixpk= 891, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 751, 752, igr2= 581, 582, 583, 585, 586, 587, &end # # 40 VAL HB 40 VAL MGY 2.80 (# 892:20 Unique 2.22, 2.63 A) &rst ixpk= 892, nxpk= 20, iat= 579, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 581, 582, 583, 585, 586, 587, &end # # 0 AMB 20-3:893 40 VAL MGY 4.50 (# 893:20 Single Ambig) &rst ixpk= 893, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1=1139,1140,1139,1140, igr2= 581, 582, 583, 585, 586, 587, &end # # 52 LEU MDY 40 VAL MGY 3.50 (# 894:20 Unique 2.00, 5.79 A) &rst ixpk= 894, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 773, 774, 775, 777, 778, 779, igr2= 581, 582, 583, 585, 586, 587, &end # # 52 LEU HB- 40 VAL MGY 5.50 (# 895:20 Unique 3.29, 6.85 A) &rst ixpk= 895, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 768, 769, igr2= 581, 582, 583, 585, 586, 587, &end # # 0 AMB 20-3:897 40 VAL MGY 3.50 (# 897:20 Single Ambig) &rst ixpk= 897, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.80, r4= 7.30, igr1= 258, 259, 260, 262, 263, 264, 543, 544, 545, igr2= 581, 582, 583, 585, 586, 587, &end # # 40 VAL HB 45 VAL MGY 4.50 (# 899:20 Unique 2.45, 5.27 A) &rst ixpk= 899, nxpk= 20, iat= 579, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 655, 656, 657, 659, 660, 661, &end # # 44 PHE HA 45 VAL MGX 4.50 (# 901:20 Unique 3.80, 5.72 A) &rst ixpk= 901, nxpk= 20, iat= 631, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 655, 656, 657, 659, 660, 661, &end # # 45 VAL HA 45 VAL MGX 2.80 (# 902:20 Unique 2.24, 3.40 A) &rst ixpk= 902, nxpk= 20, iat= 651, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 655, 656, 657, 659, 660, 661, &end # # 40 VAL HB 45 VAL MGX 3.50 (# 903:20 Unique 2.45, 5.27 A) &rst ixpk= 903, nxpk= 20, iat= 579, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 655, 656, 657, 659, 660, 661, &end # # 45 VAL HB 45 VAL MGX 2.80 (# 904:20 Unique 2.22, 2.63 A) &rst ixpk= 904, nxpk= 20, iat= 653, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 655, 656, 657, 659, 660, 661, &end # # 0 AMB 20-3:905 45 VAL MGX 4.50 (# 905:20 Single Ambig) &rst ixpk= 905, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 540, 541, 540, 541, igr2= 655, 656, 657, 659, 660, 661, &end # # 40 VAL MGX 45 VAL MGX 4.50 (# 906:20 Unique 2.54, 6.57 A) &rst ixpk= 906, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68, igr1= 581, 582, 583, 585, 586, 587, igr2= 655, 656, 657, 659, 660, 661, &end # # 0 AMB 20-3:913 0 AMB 20-1:913 3.50 (# 913:20 Double Ambig) &rst ixpk= 913, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1=1079,1080,1079,1080, 253, 254, igr2= 966, 967, 968, 970, 971, 972, 966, 967, 968, 970, 971, 972, 800, 801, 802, 804, 805, 806, &end # # 0 AMB 20-3:914 0 AMB 20-1:914 4.50 (# 914:20 Double Ambig) &rst ixpk= 914, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.58, r4= 9.08, igr1= 256, 954, 955, 956, igr2= 800, 801, 802, 804, 805, 806, 104, 105, 106, 108, 109, 110, &end # # 0 AMB 20-3:915 0 AMB 20-1:915 2.80 (# 915:20 Double Ambig) &rst ixpk= 915, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.86, r4= 7.36, igr1= 104, 105, 106, 108, 109, 110, 218, 219, 220, 222, 223, 224, igr2= 966, 967, 968, 970, 971, 972, 966, 967, 968, 970, 971, 972, 800, 801, 802, 804, 805, 806, &end # # 65 VAL HA 0 AMB 20-1:916 2.80 (# 916:20 Single Ambig) &rst ixpk= 916, nxpk= 20, iat= 962, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr2= 966, 967, 968, 970, 971, 972, 966, 967, 968, 970, 971, 972, &end # # 0 AMB 20-3:917 45 VAL MGY 5.50 (# 917:20 Single Ambig) &rst ixpk= 917, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.70, r4=10.20, igr1= 667, 553, 554, 553, 554, igr2= 655, 656, 657, 659, 660, 661, &end # # 0 AMB 20-3:918 45 VAL MGY 4.50 (# 918:20 Single Ambig) &rst ixpk= 918, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 709, 710, 709, 710, igr2= 655, 656, 657, 659, 660, 661, &end # # 45 VAL HA 45 VAL MGY 2.80 (# 919:20 Unique 2.24, 3.40 A) &rst ixpk= 919, nxpk= 20, iat= 651, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 655, 656, 657, 659, 660, 661, &end # # 37 ILE HA 45 VAL MGY 4.50 (# 920:20 Unique 3.66, 6.49 A) &rst ixpk= 920, nxpk= 20, iat= 532, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 655, 656, 657, 659, 660, 661, &end # # 0 AMB 20-3:921 45 VAL MGY 7.00 (# 921:20 Single Ambig) &rst ixpk= 921, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=11.89, r4=12.39, igr1= 751, 752, 691, 692, igr2= 655, 656, 657, 659, 660, 661, &end # # 0 AMB 20-3:922 45 VAL MGY 2.80 (# 922:20 Single Ambig) &rst ixpk= 922, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 653, 703, igr2= 655, 656, 657, 659, 660, 661, &end # # 0 AMB 20-3:923 45 VAL MGY 3.50 (# 923:20 Single Ambig) &rst ixpk= 923, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1= 540, 541, 540, 541, igr2= 655, 656, 657, 659, 660, 661, &end # # 0 AMB 20-3:924 45 VAL MGY 5.50 (# 924:20 Single Ambig) &rst ixpk= 924, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.49, r4=10.99, igr1=1135,1136,1137,1152,1153, 327, 328, 329, igr2= 655, 656, 657, 659, 660, 661, &end # # 37 ILE QD1 45 VAL MGY 3.50 (# 925:20 Unique 2.10, 5.62 A) &rst ixpk= 925, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 543, 544, 545, igr2= 655, 656, 657, 659, 660, 661, &end # # 25 VAL HA 25 VAL MGY 3.50 (# 927:20 Unique 2.28, 3.11 A) &rst ixpk= 927, nxpk= 20, iat= 355, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 359, 360, 361, 363, 364, 365, &end # # 15 VAL HA 25 VAL MGY 4.50 (# 928:20 Unique 1.99, 3.81 A) &rst ixpk= 928, nxpk= 20, iat= 214, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 359, 360, 361, 363, 364, 365, &end # # 0 AMB 20-3:929 0 AMB 20-1:929 5.50 (# 929:20 Double Ambig) &rst ixpk= 929, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.49, r4=10.99, igr1= 381, 667, 553, 554, igr2= 359, 360, 361, 363, 364, 365, 655, 656, 657, 659, 660, 661, &end # # 13 GLY HA- 25 VAL MGY 3.50 (# 930:20 Unique 2.03, 5.28 A) &rst ixpk= 930, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 185, 186, igr2= 359, 360, 361, 363, 364, 365, &end # # 0 AMB 20-3:931 0 AMB 20-1:931 2.80 (# 931:20 Double Ambig) &rst ixpk= 931, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59, igr1= 357, 672, 673, igr2= 359, 360, 361, 363, 364, 365, 655, 656, 657, 659, 660, 661, &end # # 15 VAL MGY 25 VAL MGY 3.50 (# 932:20 Unique 2.06, 5.42 A) &rst ixpk= 932, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 218, 219, 220, 222, 223, 224, igr2= 359, 360, 361, 363, 364, 365, &end # # 27 LEU MDY 25 VAL MGY 3.50 (# 933:20 Unique 2.64, 7.32 A) &rst ixpk= 933, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 388, 389, 390, 392, 393, 394, igr2= 359, 360, 361, 363, 364, 365, &end # # 0 AMB 20-3:935 0 AMB 20-1:935 5.50 (# 935:20 Double Ambig) &rst ixpk= 935, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=11.22, r4=11.72, igr1=1042,1043,1042,1043,1042,1043, igr2= 966, 967, 968, 970, 971, 972, 966, 967, 968, 970, 971, 972, &end # # 67 GLU HG- 0 AMB 20-1:936 4.50 (# 936:20 Single Ambig) &rst ixpk= 936, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 995, 996, igr2= 966, 967, 968, 970, 971, 972, 966, 967, 968, 970, 971, 972, &end # # 17 GLY HA- 54 VAL MGX 4.50 (# 938:20 Unique 1.99, 4.21 A) &rst ixpk= 938, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 244, 245, igr2= 800, 801, 802, 804, 805, 806, &end # # 77 ARG HG+ 78 ALA MB 3.50 (# 946:20 Unique 2.99, 4.55 A) &rst ixpk= 946, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1155,1156, igr2=1176,1177,1178, &end # # 78 ALA HA 78 ALA MB 5.50 (# 953:20 Unique 2.24, 2.63 A) &rst ixpk= 953, nxpk= 20, iat=1174, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2=1176,1177,1178, &end # # 75 SER HB+ 78 ALA MB 4.50 (# 954:20 Unique 2.08, 4.00 A) &rst ixpk= 954, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1122,1123, igr2=1176,1177,1178, &end # # 75 SER HB- 78 ALA MB 3.50 (# 955:20 Unique 2.08, 4.00 A) &rst ixpk= 955, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1122,1123, igr2=1176,1177,1178, &end # # 0 AMB 20-3:956 78 ALA MB 4.50 (# 956:20 Single Ambig) &rst ixpk= 956, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 906, 907, 906, 907, igr2=1176,1177,1178, &end # # 61 LYS HG- 78 ALA MB 3.50 (# 957:20 Unique 2.70, 5.12 A) &rst ixpk= 957, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 900, 901, igr2=1176,1177,1178, &end # # 63 LEU MDX 78 ALA MB 4.50 (# 958:20 Unique 2.63, 6.18 A) &rst ixpk= 958, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 940, 941, 942, 944, 945, 946, igr2=1176,1177,1178, &end # # 2 ALA HA 2 ALA MB 4.50 (# 968:20 Unique 2.22, 2.63 A) &rst ixpk= 968, nxpk= 20, iat= 23, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 25, 26, 27, &end # # 5 PHE HA 3 ALA MB 5.50 (# 970:20 Unique 4.15, 6.57 A) &rst ixpk= 970, nxpk= 20, iat= 65, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 35, 36, 37, &end # # 3 ALA HA 3 ALA MB 2.80 (# 971:20 Unique 2.23, 2.63 A) &rst ixpk= 971, nxpk= 20, iat= 33, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 35, 36, 37, &end # # 0 AMB 20-3:972 3 ALA MB 5.50 (# 972:20 Single Ambig) &rst ixpk= 972, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.99, r4=10.49, igr1= 966, 967, 968, 970, 971, 972, 966, 967, 968, 970, 971, 972, igr2= 35, 36, 37, &end # # 26 ALA HA 26 ALA MB 2.80 (# 980:20 Unique 2.37, 2.63 A) &rst ixpk= 980, nxpk= 20, iat= 371, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 373, 374, 375, &end # # 0 AMB 20-3:987 26 ALA MB 5.50 (# 987:20 Single Ambig) &rst ixpk= 987, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 230, 812, 813, igr2= 373, 374, 375, &end # # 0 AMB 20-3:988 0 AMB 20-1:988 2.80 (# 988:20 Double Ambig) &rst ixpk= 988, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1=1462, 232, igr2=1464,1465,1466, 373, 374, 375, &end # # 11 TYR HB+ 60 VAL MGX 4.50 (# 989:20 Unique 2.80, 6.11 A) &rst ixpk= 989, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 152, 153, igr2= 883, 884, 885, 887, 888, 889, &end # # 11 TYR HB- 60 VAL MGX 4.50 (# 990:20 Unique 2.80, 6.11 A) &rst ixpk= 990, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 152, 153, igr2= 883, 884, 885, 887, 888, 889, &end # # 0 AMB 20-3:991 60 VAL MGX 2.80 (# 991:20 Single Ambig) &rst ixpk= 991, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1=1139,1140,1139,1140, 881, igr2= 883, 884, 885, 887, 888, 889, &end # # 25 VAL MGY 60 VAL MGX 3.50 (# 992:20 Unique 2.20, 5.36 A) &rst ixpk= 992, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 359, 360, 361, 363, 364, 365, igr2= 883, 884, 885, 887, 888, 889, &end # # 27 LEU MDY 60 VAL MGX 3.50 (# 993:20 Unique 3.32, 7.64 A) &rst ixpk= 993, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 388, 389, 390, 392, 393, 394, igr2= 883, 884, 885, 887, 888, 889, &end # # 12 THR HB 60 VAL MGX 5.50 (# 996:20 Unique 5.87, 8.84 A) &rst ixpk= 996, nxpk= 20, iat= 173, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 883, 884, 885, 887, 888, 889, &end # # 76 ILE HA 60 VAL MGX 7.00 (# 997:20 Unique 2.91, 6.00 A) &rst ixpk= 997, nxpk= 20, iat=1131, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr2= 883, 884, 885, 887, 888, 889, &end # # 13 GLY HA- 60 VAL MGX 5.50 (# 998:20 Unique 2.78, 7.15 A) &rst ixpk= 998, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 185, 186, igr2= 883, 884, 885, 887, 888, 889, &end # # 0 AMB 20-3:999 60 VAL MGX 5.50 (# 999:20 Single Ambig) &rst ixpk= 999, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.25, r4=10.75, igr1= 357, 773, 774, 775, 777, 778, 779, igr2= 883, 884, 885, 887, 888, 889, &end # # 74 LEU HB- 60 VAL MGX 3.50 (# 1000:20 Unique 2.00, 4.74 A) &rst ixpk= 1000, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1=1103,1104, igr2= 883, 884, 885, 887, 888, 889, &end # # 27 LEU MDX 60 VAL MGX 4.50 (# 1001:20 Unique 3.32, 7.64 A) &rst ixpk= 1001, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68, igr1= 388, 389, 390, 392, 393, 394, igr2= 883, 884, 885, 887, 888, 889, &end # # 52 LEU MDY 58 VAL MGX 4.50 (# 1002:20 Unique 2.05, 5.41 A) &rst ixpk= 1002, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68, igr1= 773, 774, 775, 777, 778, 779, igr2= 850, 851, 852, 854, 855, 856, &end # # 0 AMB 20-3:1003 58 VAL MGX 5.50 (# 1003:20 Single Ambig) &rst ixpk= 1003, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40, igr1= 185, 186, 796, igr2= 850, 851, 852, 854, 855, 856, &end # # 58 VAL HB 58 VAL MGX 2.80 (# 1004:20 Unique 2.22, 2.63 A) &rst ixpk= 1004, nxpk= 20, iat= 848, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 850, 851, 852, 854, 855, 856, &end # # 0 AMB 20-3:1005 58 VAL MGX 4.50 (# 1005:20 Single Ambig) &rst ixpk= 1005, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68, igr1=1188,1189,1190, 175, 176, 177, igr2= 850, 851, 852, 854, 855, 856, &end # # 15 VAL MGY 58 VAL MGX 2.80 (# 1006:20 Unique 2.00, 5.35 A) &rst ixpk= 1006, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59, igr1= 218, 219, 220, 222, 223, 224, igr2= 850, 851, 852, 854, 855, 856, &end # # 52 LEU MDX 58 VAL MGX 2.80 (# 1007:20 Unique 2.05, 5.41 A) &rst ixpk= 1007, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59, igr1= 773, 774, 775, 777, 778, 779, igr2= 850, 851, 852, 854, 855, 856, &end # # 0 AMB 20-3:1010 58 VAL MGX 3.50 (# 1010:20 Single Ambig) &rst ixpk= 1010, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.67, r4= 7.17, igr1=1139,1140,1139,1140, 194, 195, 194, 195, igr2= 850, 851, 852, 854, 855, 856, &end # # 21 TYR HB- 20 ALA MB 4.50 (# 1012:20 Unique 4.09, 6.07 A) &rst ixpk= 1012, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 299, 300, igr2= 289, 290, 291, &end # # 0 AMB 20-3:1013 20 ALA MB 4.50 (# 1013:20 Single Ambig) &rst ixpk= 1013, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 272, 273, 669, 670, igr2= 289, 290, 291, &end # # 0 AMB 20-3:1014 20 ALA MB 4.50 (# 1014:20 Single Ambig) &rst ixpk= 1014, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 297, 270, igr2= 289, 290, 291, &end # # 20 ALA HA 20 ALA MB 2.80 (# 1015:20 Unique 2.22, 2.63 A) &rst ixpk= 1015, nxpk= 20, iat= 287, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 289, 290, 291, &end # # 48 ILE QG2 20 ALA MB 4.50 (# 1016:20 Unique 3.21, 6.02 A) &rst ixpk= 1016, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 705, 706, 707, igr2= 289, 290, 291, &end # # 0 AMB 20-3:1017 41 THR MG2 4.50 (# 1017:20 Single Ambig) &rst ixpk= 1017, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 631, 607, igr2= 597, 598, 599, &end # # 0 AMB 20-3:1018 41 THR MG2 4.50 (# 1018:20 Single Ambig) &rst ixpk= 1018, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 593, 551, igr2= 597, 598, 599, &end # # 41 THR HB 41 THR MG2 2.80 (# 1019:20 Unique 2.23, 2.64 A) &rst ixpk= 1019, nxpk= 20, iat= 595, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 597, 598, 599, &end # # 0 AMB 20-3:1020 41 THR MG2 4.50 (# 1020:20 Single Ambig) &rst ixpk= 1020, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 609, 610, 751, 752, 633, 634, igr2= 597, 598, 599, &end # # 25 VAL MGY 58 VAL MGX 2.80 (# 1021:20 Unique 2.00, 5.83 A) &rst ixpk= 1021, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59, igr1= 359, 360, 361, 363, 364, 365, igr2= 850, 851, 852, 854, 855, 856, &end # # 82 ALA HA 82 ALA MB 2.80 (# 1027:20 Unique 2.22, 2.63 A) &rst ixpk= 1027, nxpk= 20, iat=1225, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2=1227,1228,1229, &end # # 72 ILE HA 72 ILE QG2 3.50 (# 1029:20 Unique 2.30, 3.04 A) &rst ixpk= 1029, nxpk= 20, iat=1071, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2=1075,1076,1077, &end # # 65 VAL HA 72 ILE QG2 4.50 (# 1030:20 Unique 3.20, 4.76 A) &rst ixpk= 1030, nxpk= 20, iat= 962, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1075,1076,1077, &end # # 62 VAL HA 72 ILE QG2 4.50 (# 1031:20 Unique 3.93, 5.00 A) &rst ixpk= 1031, nxpk= 20, iat= 917, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1075,1076,1077, &end # # 33 GLY HA- 72 ILE QG2 4.50 (# 1032:20 Unique 2.35, 4.49 A) &rst ixpk= 1032, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 473, 474, igr2=1075,1076,1077, &end # # 72 ILE HB 72 ILE QG2 2.80 (# 1033:20 Unique 2.22, 2.63 A) &rst ixpk= 1033, nxpk= 20, iat=1073, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2=1075,1076,1077, &end # # 74 LEU HG 72 ILE QG2 4.50 (# 1034:20 Unique 2.45, 3.84 A) &rst ixpk= 1034, nxpk= 20, iat=1106, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1075,1076,1077, &end # # 72 ILE HG1- 72 ILE QG2 2.80 (# 1035:20 Unique 2.33, 3.50 A) &rst ixpk= 1035, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1=1079,1080, igr2=1075,1076,1077, &end # # 0 AMB 20-3:1036 72 ILE QG2 3.50 (# 1036:20 Single Ambig) &rst ixpk= 1036, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 921, 922, 923, 925, 926, 927, 966, 967, 968, 970, 971, 972, igr2=1075,1076,1077, &end # # 27 LEU MDY 72 ILE QG2 5.50 (# 1037:20 Unique 3.11, 7.03 A) &rst ixpk= 1037, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40, igr1= 388, 389, 390, 392, 393, 394, igr2=1075,1076,1077, &end # # 27 LEU MDX 72 ILE QG2 4.50 (# 1038:20 Unique 3.11, 7.03 A) &rst ixpk= 1038, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 388, 389, 390, 392, 393, 394, igr2=1075,1076,1077, &end # # 128 ILE HA 128 ILE QG2 4.50 (# 1039:20 Unique 2.31, 3.57 A) &rst ixpk= 1039, nxpk= 20, iat=1968, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1972,1973,1974, &end # # 128 ILE HG1+ 128 ILE QG2 5.50 (# 1040:20 Unique 2.02, 3.35 A) &rst ixpk= 1040, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1976,1977, igr2=1972,1973,1974, &end # # 128 ILE HB 128 ILE QG2 4.50 (# 1047:20 Unique 2.23, 2.63 A) &rst ixpk= 1047, nxpk= 20, iat=1970, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1972,1973,1974, &end # # 128 ILE HG1- 128 ILE QG2 7.00 (# 1048:20 Unique 2.02, 3.35 A) &rst ixpk= 1048, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr1=1976,1977, igr2=1972,1973,1974, &end # # 119 ILE HG1+ 119 ILE QG2 4.50 (# 1050:20 Unique 2.05, 3.36 A) &rst ixpk= 1050, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1823,1824, igr2=1819,1820,1821, &end # # 119 ILE HA 119 ILE QG2 4.50 (# 1053:20 Unique 2.28, 3.46 A) &rst ixpk= 1053, nxpk= 20, iat=1815, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1819,1820,1821, &end # # 119 ILE HB 119 ILE QG2 3.50 (# 1054:20 Unique 2.22, 2.63 A) &rst ixpk= 1054, nxpk= 20, iat=1817, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2=1819,1820,1821, &end # # 76 ILE HA 76 ILE QG2 3.50 (# 1056:20 Unique 2.23, 3.07 A) &rst ixpk= 1056, nxpk= 20, iat=1131, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2=1135,1136,1137, &end # # 77 ARG HA 76 ILE QG2 4.50 (# 1058:20 Unique 3.76, 4.87 A) &rst ixpk= 1058, nxpk= 20, iat=1150, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1135,1136,1137, &end # # 40 VAL HA 76 ILE QG2 4.50 (# 1059:20 Unique 3.71, 4.68 A) &rst ixpk= 1059, nxpk= 20, iat= 577, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1135,1136,1137, &end # # 0 AMB 20-3:1060 76 ILE QG2 4.50 (# 1060:20 Single Ambig) &rst ixpk= 1060, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1=1139,1140,1139,1140, igr2=1135,1136,1137, &end # # 0 AMB 20-3:1061 76 ILE QG2 2.80 (# 1061:20 Single Ambig) &rst ixpk= 1061, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.85, r4= 5.35, igr1= 773, 774, 775, 777, 778, 779,1142,1143,1144, igr2=1135,1136,1137, &end # # 0 AMB 20-3:1062 76 ILE QG2 4.50 (# 1062:20 Single Ambig) &rst ixpk= 1062, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1=1203,1204,1203,1204, igr2=1135,1136,1137, &end # # 76 ILE HB 76 ILE QG2 2.80 (# 1063:20 Unique 2.22, 2.63 A) &rst ixpk= 1063, nxpk= 20, iat=1133, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2=1135,1136,1137, &end # # 0 AMB 20-3:1064 76 ILE QG2 3.50 (# 1064:20 Single Ambig) &rst ixpk= 1064, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.45, r4= 6.95, igr1= 771, 581, 582, 583, 585, 586, 587, 883, 884, 885, 887, 888, 889, igr2=1135,1136,1137, &end # # 52 LEU MDX 52 LEU HB+ 4.50 (# 1067:20 Unique 2.09, 3.26 A) &rst ixpk= 1067, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 773, 774, 775, 777, 778, 779, igr2= 768, 769, &end # # 0 AMB 20-3:1068 0 AMB 20-1:1068 3.50 (# 1068:20 Double Ambig) &rst ixpk= 1068, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.67, r4= 7.17, igr1= 258, 259, 260, 262, 263, 264, 258, 259, 260, 262, 263, 264, igr2= 768, 769, 768, 769, &end # # 0 AMB 20-3:1069 0 AMB 20-1:1069 3.50 (# 1069:20 Double Ambig) &rst ixpk= 1069, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.10, r4= 6.60, igr1= 771, 581, 582, 583, 585, 586, 587, igr2= 768, 769, 768, 769, &end # # 0 AMB 20-3:1070 52 LEU HB- 4.50 (# 1070:20 Single Ambig) &rst ixpk= 1070, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 258, 259, 260, 262, 263, 264, 258, 259, 260, 262, 263, 264, igr2= 768, 769, &end # # 0 AMB 20-3:1071 52 LEU HB- 4.50 (# 1071:20 Single Ambig) &rst ixpk= 1071, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.99, r4= 7.49, igr1= 771, 581, 582, 583, 585, 586, 587, igr2= 768, 769, &end # # 52 LEU MDX 52 LEU HB- 3.50 (# 1073:20 Unique 2.09, 3.26 A) &rst ixpk= 1073, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 773, 774, 775, 777, 778, 779, igr2= 768, 769, &end # # 0 AMB 20-3:1074 48 ILE QG2 5.50 (# 1074:20 Single Ambig) &rst ixpk= 1074, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 722, 723, 691, 692, igr2= 705, 706, 707, &end # # 0 AMB 20-3:1075 48 ILE QG2 4.50 (# 1075:20 Single Ambig) &rst ixpk= 1075, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 720, 689, igr2= 705, 706, 707, &end # # 20 ALA HA 48 ILE QG2 4.50 (# 1076:20 Unique 2.08, 3.80 A) &rst ixpk= 1076, nxpk= 20, iat= 287, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 705, 706, 707, &end # # 37 ILE HA 48 ILE QG2 7.00 (# 1077:20 Unique 4.65, 6.96 A) &rst ixpk= 1077, nxpk= 20, iat= 532, -1, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr2= 705, 706, 707, &end # # 0 AMB 20-3:1078 48 ILE QG2 2.80 (# 1078:20 Single Ambig) &rst ixpk= 1078, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 253, 254, 703, igr2= 705, 706, 707, &end # # 0 AMB 20-3:1079 48 ILE QG2 4.50 (# 1079:20 Single Ambig) &rst ixpk= 1079, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 256, 289, 290, 291, igr2= 705, 706, 707, &end # # 0 AMB 20-3:1080 48 ILE QG2 2.80 (# 1080:20 Single Ambig) &rst ixpk= 1080, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.85, r4= 5.35, igr1= 712, 713, 714, 258, 259, 260, 262, 263, 264, igr2= 705, 706, 707, &end # # 23 ALA MB 48 ILE QG2 5.50 (# 1082:20 Unique 4.02, 6.64 A) &rst ixpk= 1082, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 327, 328, 329, igr2= 705, 706, 707, &end # # 74 LEU MDY 74 LEU HB+ 3.50 (# 1084:20 Unique 2.14, 3.26 A) &rst ixpk= 1084, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1=1108,1109,1110,1112,1113,1114, igr2=1103,1104, &end # # 0 AMB 20-3:1085 0 AMB 20-1:1085 3.50 (# 1085:20 Double Ambig) &rst ixpk= 1085, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 883, 884, 885, 887, 888, 889, 503, 504, 505, 507, 508, 509,1108,1109,1110,1112,1113,1114, igr2=1103,1104,1103,1104,1103,1104, &end # # 74 LEU HG 74 LEU HB+ 4.50 (# 1086:20 Unique 2.41, 2.76 A) &rst ixpk= 1086, nxpk= 20, iat=1106, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1103,1104, &end # # 74 LEU HG 74 LEU HB- 5.50 (# 1087:20 Unique 2.41, 2.76 A) &rst ixpk= 1087, nxpk= 20, iat=1106, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1103,1104, &end # # 60 VAL HB 74 LEU HB- 5.50 (# 1088:20 Unique 2.21, 3.33 A) &rst ixpk= 1088, nxpk= 20, iat= 881, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1103,1104, &end # # 0 AMB 20-3:1090 74 LEU HB- 3.50 (# 1090:20 Single Ambig) &rst ixpk= 1090, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 883, 884, 885, 887, 888, 889, 503, 504, 505, 507, 508, 509,1108,1109,1110,1112,1113,1114, igr2=1103,1104, &end # # 74 LEU MDY 74 LEU HB- 4.50 (# 1091:20 Unique 2.14, 3.26 A) &rst ixpk= 1091, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1=1108,1109,1110,1112,1113,1114, igr2=1103,1104, &end # # 0 AMB 20-3:1093 37 ILE QG2 4.50 (# 1093:20 Single Ambig) &rst ixpk= 1093, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 551, 318, 319, igr2= 536, 537, 538, &end # # 0 AMB 20-3:1094 37 ILE QG2 4.50 (# 1094:20 Single Ambig) &rst ixpk= 1094, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 553, 554, 553, 554, igr2= 536, 537, 538, &end # # 37 ILE HA 37 ILE QG2 4.50 (# 1095:20 Unique 3.52, 3.89 A) &rst ixpk= 1095, nxpk= 20, iat= 532, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 536, 537, 538, &end # # 0 AMB 20-3:1096 37 ILE QG2 4.50 (# 1096:20 Single Ambig) &rst ixpk= 1096, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 517, 518, 299, 300, igr2= 536, 537, 538, &end # # 0 AMB 20-3:1097 37 ILE QG2 4.50 (# 1097:20 Single Ambig) &rst ixpk= 1097, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 299, 300, 633, 634, 564, 565, igr2= 536, 537, 538, &end # # 0 AMB 20-3:1098 37 ILE QG2 4.50 (# 1098:20 Single Ambig) &rst ixpk= 1098, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 653, 703, 675, 676, 675, 676, igr2= 536, 537, 538, &end # # 0 AMB 20-3:1099 37 ILE QG2 2.80 (# 1099:20 Single Ambig) &rst ixpk= 1099, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, igr1= 540, 541, 540, 541, 534, igr2= 536, 537, 538, &end # # 76 ILE HA 76 ILE QD1 4.50 (# 1100:20 Unique 2.03, 3.53 A) &rst ixpk= 1100, nxpk= 20, iat=1131, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1142,1143,1144, &end # # 40 VAL HA 76 ILE QD1 5.50 (# 1101:20 Unique 2.17, 4.77 A) &rst ixpk= 1101, nxpk= 20, iat= 577, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2=1142,1143,1144, &end # # 0 AMB 20-3:1102 76 ILE QD1 3.50 (# 1102:20 Single Ambig) &rst ixpk= 1102, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1133, 501, igr2=1142,1143,1144, &end # # 0 AMB 20-3:1103 76 ILE QD1 3.50 (# 1103:20 Single Ambig) &rst ixpk= 1103, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, igr1=1139,1140,1139,1140, 881, igr2=1142,1143,1144, &end # # 79 THR MG2 76 ILE QD1 3.50 (# 1104:20 Unique 2.83, 5.59 A) &rst ixpk= 1104, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1188,1189,1190, igr2=1142,1143,1144, &end # # 0 AMB 20-3:1105 76 ILE QD1 2.80 (# 1105:20 Single Ambig) &rst ixpk= 1105, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59, igr1= 503, 504, 505, 507, 508, 509, 883, 884, 885, 887, 888, 889, igr2=1142,1143,1144, &end # # 0 AMB 20-3:1106 76 ILE QD1 2.80 (# 1106:20 Single Ambig) &rst ixpk= 1106, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59, igr1= 883, 884, 885, 887, 888, 889, 581, 582, 583, 585, 586, 587, igr2=1142,1143,1144, &end # # 0 AMB 20-3:1107 76 ILE QD1 5.50 (# 1107:20 Single Ambig) &rst ixpk= 1107, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 768, 769,1155,1156, igr2=1142,1143,1144, &end # # 47 ASP HA 37 ILE QD1 5.50 (# 1109:20 Unique 4.48, 6.90 A) &rst ixpk= 1109, nxpk= 20, iat= 689, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 543, 544, 545, &end # # 21 TYR HA 37 ILE QD1 5.50 (# 1110:20 Unique 2.71, 4.47 A) &rst ixpk= 1110, nxpk= 20, iat= 297, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 543, 544, 545, &end # # 37 ILE HA 37 ILE QD1 4.50 (# 1111:20 Unique 3.15, 4.32 A) &rst ixpk= 1111, nxpk= 20, iat= 532, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 543, 544, 545, &end # # 22 GLY HA- 37 ILE QD1 4.50 (# 1112:20 Unique 4.44, 6.40 A) &rst ixpk= 1112, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 318, 319, igr2= 543, 544, 545, &end # # 0 AMB 20-3:1113 37 ILE QD1 4.50 (# 1113:20 Single Ambig) &rst ixpk= 1113, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 703, 653, igr2= 543, 544, 545, &end # # 0 AMB 20-3:1114 37 ILE QD1 5.50 (# 1114:20 Single Ambig) &rst ixpk= 1114, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.14, r4= 9.64, igr1= 709, 710, 709, 710, 289, 290, 291, igr2= 543, 544, 545, &end # # 0 AMB 20-3:1115 37 ILE QD1 2.80 (# 1115:20 Single Ambig) &rst ixpk= 1115, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 540, 541, 540, 541, igr2= 543, 544, 545, &end # # 45 VAL MGY 37 ILE QD1 2.80 (# 1116:20 Unique 2.10, 5.62 A) &rst ixpk= 1116, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr1= 655, 656, 657, 659, 660, 661, igr2= 543, 544, 545, &end # # 45 VAL MGX 37 ILE QD1 4.50 (# 1117:20 Unique 2.10, 5.62 A) &rst ixpk= 1117, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 655, 656, 657, 659, 660, 661, igr2= 543, 544, 545, &end # # 22 GLY HA- 48 ILE QD1 4.50 (# 1119:20 Unique 2.22, 4.20 A) &rst ixpk= 1119, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 318, 319, igr2= 712, 713, 714, &end # # 23 ALA MB 48 ILE QD1 3.50 (# 1120:20 Unique 2.05, 4.39 A) &rst ixpk= 1120, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 327, 328, 329, igr2= 712, 713, 714, &end # # 22 GLY HA+ 48 ILE QD1 4.50 (# 1121:20 Unique 2.22, 4.20 A) &rst ixpk= 1121, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 318, 319, igr2= 712, 713, 714, &end # # 37 ILE HA 48 ILE QD1 5.50 (# 1122:20 Unique 2.12, 4.34 A) &rst ixpk= 1122, nxpk= 20, iat= 532, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 712, 713, 714, &end # # 48 ILE HB 48 ILE QD1 3.50 (# 1123:20 Unique 2.20, 3.12 A) &rst ixpk= 1123, nxpk= 20, iat= 703, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 712, 713, 714, &end # # 0 AMB 20-3:1124 48 ILE QD1 2.80 (# 1124:20 Single Ambig) &rst ixpk= 1124, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, igr1= 256, 709, 710, 709, 710, igr2= 712, 713, 714, &end # # 0 AMB 20-3:1125 48 ILE QD1 2.80 (# 1125:20 Single Ambig) &rst ixpk= 1125, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.85, r4= 5.35, igr1= 705, 706, 707, 581, 582, 583, 585, 586, 587, igr2= 712, 713, 714, &end # # 72 ILE HA 72 ILE QD1 4.50 (# 1128:20 Unique 2.03, 4.23 A) &rst ixpk= 1128, nxpk= 20, iat=1071, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1082,1083,1084, &end # # 65 VAL HB 72 ILE QD1 5.50 (# 1129:20 Unique 2.58, 5.20 A) &rst ixpk= 1129, nxpk= 20, iat= 964, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2=1082,1083,1084, &end # # 72 ILE HB 72 ILE QD1 2.80 (# 1130:20 Unique 2.42, 3.34 A) &rst ixpk= 1130, nxpk= 20, iat=1073, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2=1082,1083,1084, &end # # 0 AMB 20-3:1131 72 ILE QD1 5.50 (# 1131:20 Single Ambig) &rst ixpk= 1131, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 962, 442, igr2=1082,1083,1084, &end # # 33 GLY HA- 72 ILE QD1 5.50 (# 1132:20 Unique 2.82, 4.94 A) &rst ixpk= 1132, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 473, 474, igr2=1082,1083,1084, &end # # 5 PHE HB- 72 ILE QD1 5.50 (# 1133:20 Unique 4.00, 9.25 A) &rst ixpk= 1133, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 67, 68, igr2=1082,1083,1084, &end # # 0 AMB 20-3:1134 72 ILE QD1 5.50 (# 1134:20 Single Ambig) &rst ixpk= 1134, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 67, 68, 995, 996, igr2=1082,1083,1084, &end # # 0 AMB 20-3:1135 72 ILE QD1 2.80 (# 1135:20 Single Ambig) &rst ixpk= 1135, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, igr1= 446, 447, 448,1079,1080, igr2=1082,1083,1084, &end # # 0 AMB 20-3:1136 72 ILE QD1 2.80 (# 1136:20 Single Ambig) &rst ixpk= 1136, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59, igr1= 966, 967, 968, 970, 971, 972, 966, 967, 968, 970, 971, 972, igr2=1082,1083,1084, &end # # 27 LEU MDX 72 ILE QD1 3.50 (# 1137:20 Unique 2.00, 6.59 A) &rst ixpk= 1137, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 388, 389, 390, 392, 393, 394, igr2=1082,1083,1084, &end # # 34 LEU MDX 34 LEU HB+ 3.50 (# 1139:20 Unique 2.20, 3.28 A) &rst ixpk= 1139, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 487, 488, 489, 491, 492, 493, igr2= 482, 483, &end # # 34 LEU MDY 34 LEU HB+ 4.50 (# 1140:20 Unique 2.20, 3.28 A) &rst ixpk= 1140, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 487, 488, 489, 491, 492, 493, igr2= 482, 483, &end # # 34 LEU HG 34 LEU HB+ 3.50 (# 1141:20 Unique 2.44, 2.74 A) &rst ixpk= 1141, nxpk= 20, iat= 485, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 482, 483, &end # # 34 LEU MDX 34 LEU HB- 3.50 (# 1142:20 Unique 2.20, 3.28 A) &rst ixpk= 1142, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 487, 488, 489, 491, 492, 493, igr2= 482, 483, &end # # 34 LEU MDY 34 LEU HB- 4.50 (# 1143:20 Unique 2.20, 3.28 A) &rst ixpk= 1143, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 487, 488, 489, 491, 492, 493, igr2= 482, 483, &end # # 34 LEU HG 34 LEU HB- 3.50 (# 1145:20 Unique 2.44, 2.74 A) &rst ixpk= 1145, nxpk= 20, iat= 485, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 482, 483, &end # # 119 ILE HA 119 ILE QD1 4.50 (# 1149:20 Unique 2.07, 4.18 A) &rst ixpk= 1149, nxpk= 20, iat=1815, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1826,1827,1828, &end # # 119 ILE HB 119 ILE QD1 4.50 (# 1150:20 Unique 2.14, 3.15 A) &rst ixpk= 1150, nxpk= 20, iat=1817, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1826,1827,1828, &end # # 119 ILE HG1+ 119 ILE QD1 3.50 (# 1152:20 Unique 2.21, 2.62 A) &rst ixpk= 1152, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1823,1824, igr2=1826,1827,1828, &end # # 119 ILE HG1- 119 ILE QD1 2.80 (# 1153:20 Unique 2.21, 2.62 A) &rst ixpk= 1153, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1=1823,1824, igr2=1826,1827,1828, &end # # 128 ILE HG1- 128 ILE QD1 4.50 (# 1157:20 Unique 2.20, 2.62 A) &rst ixpk= 1157, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1976,1977, igr2=1979,1980,1981, &end # # 0 AMB 20-3:1159 0 AMB 20-1:1159 3.50 (# 1159:20 Double Ambig) &rst ixpk= 1159, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 709, 710, 709, 710, 256, igr2= 253, 254, 253, 254, 253, 254, &end # # 0 AMB 20-3:1161 0 AMB 20-1:1161 3.50 (# 1161:20 Double Ambig) &rst ixpk= 1161, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.67, r4= 7.17, igr1= 258, 259, 260, 262, 263, 264, 258, 259, 260, 262, 263, 264, igr2= 253, 254, 253, 254, &end # # 0 AMB 20-3:1162 18 LEU HB- 4.50 (# 1162:20 Single Ambig) &rst ixpk= 1162, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 705, 706, 707, 800, 801, 802, 804, 805, 806, 800, 801, 802, 804, 805, 806, igr2= 253, 254, &end # # 0 AMB 20-3:1164 18 LEU HB- 3.50 (# 1164:20 Single Ambig) &rst ixpk= 1164, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1= 258, 259, 260, 262, 263, 264, 258, 259, 260, 262, 263, 264, igr2= 253, 254, &end # # 0 AMB 20-3:1167 0 AMB 20-1:1167 4.50 (# 1167:20 Double Ambig) &rst ixpk= 1167, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 607, 562, igr2=1158,1159,1158,1159, &end # # 77 ARG HB+ 77 ARG HD+ 4.50 (# 1168:20 Unique 2.14, 2.93 A) &rst ixpk= 1168, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1152,1153, igr2=1158,1159, &end # # 0 AMB 20-3:1169 0 AMB 20-1:1169 4.50 (# 1169:20 Double Ambig) &rst ixpk= 1169, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1=1152,1153,1155,1156, igr2=1158,1159,1158,1159, &end # # 77 ARG HG+ 77 ARG HD+ 4.50 (# 1170:20 Unique 2.23, 2.68 A) &rst ixpk= 1170, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1155,1156, igr2=1158,1159, &end # # 0 AMB 20-3:1171 77 ARG HD- 4.50 (# 1171:20 Single Ambig) &rst ixpk= 1171, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 607, 562, igr2=1158,1159, &end # # 77 ARG HG+ 77 ARG HD- 4.50 (# 1173:20 Unique 2.23, 2.68 A) &rst ixpk= 1173, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1155,1156, igr2=1158,1159, &end # # 77 ARG HB+ 77 ARG HD- 4.50 (# 1174:20 Unique 2.14, 2.93 A) &rst ixpk= 1174, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1152,1153, igr2=1158,1159, &end # # 0 AMB 20-3:1175 77 ARG HD- 4.50 (# 1175:20 Single Ambig) &rst ixpk= 1175, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1=1152,1153,1155,1156, igr2=1158,1159, &end # # 27 LEU MDY 11 TYR HB- 4.50 (# 1176:20 Unique 2.04, 4.76 A) &rst ixpk= 1176, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 388, 389, 390, 392, 393, 394, igr2= 152, 153, &end # # 0 AMB 20-3:1177 11 TYR HB- 4.50 (# 1177:20 Single Ambig) &rst ixpk= 1177, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 921, 922, 923, 925, 926, 927, 883, 884, 885, 887, 888, 889, igr2= 152, 153, &end # # 63 LEU HA 0 AMB 20-1:1180 5.50 (# 1180:20 Single Ambig) &rst ixpk= 1180, nxpk= 20, iat= 933, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr2= 935, 936, 935, 936, &end # # 47 ASP HA 47 ASP HB+ 3.50 (# 1181:20 Unique 2.33, 2.73 A) &rst ixpk= 1181, nxpk= 20, iat= 689, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 691, 692, &end # # 50 GLU HG+ 47 ASP HB+ 4.50 (# 1182:20 Unique 1.99, 3.03 A) &rst ixpk= 1182, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 739, 740, igr2= 691, 692, &end # # 47 ASP HA 47 ASP HB- 4.50 (# 1184:20 Unique 2.33, 2.73 A) &rst ixpk= 1184, nxpk= 20, iat= 689, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 691, 692, &end # # 50 GLU HG+ 47 ASP HB- 4.50 (# 1185:20 Unique 1.99, 3.03 A) &rst ixpk= 1185, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 739, 740, igr2= 691, 692, &end # # 0 AMB 20-3:1192 0 AMB 20-1:1192 3.50 (# 1192:20 Double Ambig) &rst ixpk= 1192, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06, igr1=1667,1949, igr2=1669,1670,1669,1670,1951,1952,1951,1952, &end # # 27 LEU MDX 27 LEU HB+ 4.50 (# 1195:20 Unique 1.96, 3.27 A) &rst ixpk= 1195, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 388, 389, 390, 392, 393, 394, igr2= 383, 384, &end # # 27 LEU HA 27 LEU HB+ 4.50 (# 1196:20 Unique 2.32, 2.73 A) &rst ixpk= 1196, nxpk= 20, iat= 381, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 383, 384, &end # # 27 LEU HG 27 LEU HB+ 4.50 (# 1197:20 Unique 2.37, 2.76 A) &rst ixpk= 1197, nxpk= 20, iat= 386, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 383, 384, &end # # 27 LEU MDY 27 LEU HB+ 4.50 (# 1198:20 Unique 1.96, 3.27 A) &rst ixpk= 1198, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 388, 389, 390, 392, 393, 394, igr2= 383, 384, &end # # 27 LEU MDX 27 LEU HB- 4.50 (# 1199:20 Unique 1.96, 3.27 A) &rst ixpk= 1199, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 388, 389, 390, 392, 393, 394, igr2= 383, 384, &end # # 27 LEU HG 27 LEU HB- 4.50 (# 1200:20 Unique 2.37, 2.76 A) &rst ixpk= 1200, nxpk= 20, iat= 386, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 383, 384, &end # # 27 LEU HA 27 LEU HB- 4.50 (# 1202:20 Unique 2.32, 2.73 A) &rst ixpk= 1202, nxpk= 20, iat= 381, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 383, 384, &end # # 27 LEU MDY 27 LEU HB- 4.50 (# 1203:20 Unique 1.96, 3.27 A) &rst ixpk= 1203, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 388, 389, 390, 392, 393, 394, igr2= 383, 384, &end # # 0 AMB 20-3:1206 0 AMB 20-1:1206 4.50 (# 1206:20 Double Ambig) &rst ixpk= 1206, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.02, r4= 8.52, igr1= 197, 198,1054,1055, igr2= 203, 204, 203, 204,1060,1061,1060,1061, &end # # 69 LYS HB- 0 AMB 20-1:1207 4.50 (# 1207:20 Single Ambig) &rst ixpk= 1207, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1=1022,1023, igr2=1060,1061,1060,1061, &end # # 0 AMB 20-3:1208 0 AMB 20-1:1208 4.50 (# 1208:20 Double Ambig) &rst ixpk= 1208, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68, igr1=1022,1023,1022,1023,1022,1023, igr2= 980, 981,1060,1061,1060,1061, &end # # 0 AMB 20-3:1209 0 AMB 20-1:1209 4.50 (# 1209:20 Double Ambig) &rst ixpk= 1209, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68, igr1=1051,1052,1051,1052,1051,1052, igr2=1060,1061,1060,1061, 980, 981, &end # # 0 AMB 20-3:1212 0 AMB 20-1:1212 3.50 (# 1212:20 Double Ambig) &rst ixpk= 1212, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06, igr1= 897, 898, 897, 898, igr2= 906, 907, 906, 907, &end # # 0 AMB 20-3:1213 0 AMB 20-1:1213 4.50 (# 1213:20 Double Ambig) &rst ixpk= 1213, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1= 116, 117, 116, 117, igr2= 906, 907, 906, 907, &end # # 8 GLY HA- 0 AMB 20-1:1215 4.50 (# 1215:20 Single Ambig) &rst ixpk= 1215, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 116, 117, igr2= 906, 907, 906, 907, &end # # 0 AMB 20-3:1217 0 AMB 20-1:1217 3.50 (# 1217:20 Double Ambig) &rst ixpk= 1217, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06, igr1= 900, 901, 900, 901, igr2= 906, 907, 906, 907, &end # # 61 LYS HG- 0 AMB 20-1:1218 3.50 (# 1218:20 Single Ambig) &rst ixpk= 1218, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 900, 901, igr2= 906, 907, 906, 907, &end # # 0 AMB 20-3:1221 66 ASP HB- 4.50 (# 1221:20 Single Ambig) &rst ixpk= 1221, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1=1051,1052,1057,1058,1057,1058, igr2= 980, 981, &end # # 15 VAL MGY 56 ASP HB+ 4.50 (# 1224:20 Unique 2.95, 5.79 A) &rst ixpk= 1224, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 218, 219, 220, 222, 223, 224, igr2= 821, 822, &end # # 56 ASP HA 56 ASP HB+ 4.50 (# 1225:20 Unique 2.60, 2.84 A) &rst ixpk= 1225, nxpk= 20, iat= 819, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 821, 822, &end # # 0 AMB 20-3:1226 0 AMB 20-1:1226 4.50 (# 1226:20 Double Ambig) &rst ixpk= 1226, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.58, r4= 9.08, igr1= 850, 851, 852, 854, 855, 856, 218, 219, 220, 222, 223, 224, igr2= 821, 822, 821, 822, &end # # 126 ASP HA 0 AMB 20-1:1227 3.50 (# 1227:20 Single Ambig) &rst ixpk= 1227, nxpk= 20, iat=1937, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr2=1939,1940,1939,1940, &end # # 56 ASP HA 56 ASP HB- 4.50 (# 1228:20 Unique 2.60, 2.84 A) &rst ixpk= 1228, nxpk= 20, iat= 819, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 821, 822, &end # # 15 VAL MGY 56 ASP HB- 4.50 (# 1229:20 Unique 2.95, 5.79 A) &rst ixpk= 1229, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 218, 219, 220, 222, 223, 224, igr2= 821, 822, &end # # 58 VAL MGY 56 ASP HB- 4.50 (# 1231:20 Unique 2.67, 5.84 A) &rst ixpk= 1231, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 850, 851, 852, 854, 855, 856, igr2= 821, 822, &end # # 72 ILE HG1- 72 ILE HB 4.50 (# 1233:20 Unique 2.44, 2.67 A) &rst ixpk= 1233, nxpk= 20, iat= -1,1073, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1079,1080, &end # # 33 GLY HA- 72 ILE HB 4.50 (# 1236:20 Unique 2.04, 2.92 A) &rst ixpk= 1236, nxpk= 20, iat= -1,1073, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 473, 474, &end # # 72 ILE QG2 72 ILE HB 2.80 (# 1237:20 Unique 2.22, 2.63 A) &rst ixpk= 1237, nxpk= 20, iat= -1,1073, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1=1075,1076,1077, &end # # 72 ILE HA 72 ILE HB 5.50 (# 1238:20 Unique 3.02, 3.02 A) &rst ixpk= 1238, nxpk= 20, iat=1071,1073, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 20-3:1239 72 ILE HB 5.50 (# 1239:20 Single Ambig) &rst ixpk= 1239, nxpk= 20, iat= -1,1073, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40, igr1= 921, 922, 923, 925, 926, 927, 966, 967, 968, 970, 971, 972, 966, 967, 968, 970, 971, 972, &end # # 44 PHE HA 44 PHE HB+ 4.50 (# 1240:20 Unique 2.38, 2.69 A) &rst ixpk= 1240, nxpk= 20, iat= 631, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 633, 634, &end # # 5 PHE HA 5 PHE HB- 4.50 (# 1242:20 Unique 2.37, 2.77 A) &rst ixpk= 1242, nxpk= 20, iat= 65, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 67, 68, &end # # 0 AMB 20-3:1243 5 PHE HB- 5.50 (# 1243:20 Single Ambig) &rst ixpk= 1243, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.70, r4=10.20, igr1=1075,1076,1077, 883, 884, 885, 887, 888, 889,1108, 1109,1110,1112,1113,1114, igr2= 67, 68, &end # # 62 VAL MGY 5 PHE HB- 5.50 (# 1244:20 Unique 3.15, 7.35 A) &rst ixpk= 1244, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 921, 922, 923, 925, 926, 927, igr2= 67, 68, &end # # 62 VAL MGY 5 PHE HB+ 4.50 (# 1247:20 Unique 3.15, 7.35 A) &rst ixpk= 1247, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 921, 922, 923, 925, 926, 927, igr2= 67, 68, &end # # 5 PHE HA 5 PHE HB+ 4.50 (# 1248:20 Unique 2.37, 2.77 A) &rst ixpk= 1248, nxpk= 20, iat= 65, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 67, 68, &end # # 40 VAL HA 76 ILE HB 4.50 (# 1251:20 Unique 1.99, 2.23 A) &rst ixpk= 1251, nxpk= 20, iat= 577,1133, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 20-3:1252 76 ILE HB 5.50 (# 1252:20 Single Ambig) &rst ixpk= 1252, nxpk= 20, iat= -1,1133, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1139,1140,1139,1140, &end # # 0 AMB 20-3:1253 76 ILE HB 3.50 (# 1253:20 Single Ambig) &rst ixpk= 1253, nxpk= 20, iat= -1,1133, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, igr1= 581, 582, 583, 585, 586, 587,1142,1143,1144, 773, 774, 775, 777, 778, 779, &end # # 40 VAL MGY 76 ILE HB 5.50 (# 1254:20 Unique 2.00, 4.05 A) &rst ixpk= 1254, nxpk= 20, iat= -1,1133, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 581, 582, 583, 585, 586, 587, &end # # 76 ILE QG2 76 ILE HB 3.50 (# 1255:20 Unique 2.22, 2.63 A) &rst ixpk= 1255, nxpk= 20, iat= -1,1133, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1135,1136,1137, &end # # 0 AMB 20-3:1256 48 ILE HB 3.50 (# 1256:20 Single Ambig) &rst ixpk= 1256, nxpk= 20, iat= -1, 703, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 709, 710, 709, 710, &end # # 48 ILE QD1 48 ILE HB 3.50 (# 1257:20 Unique 2.20, 3.12 A) &rst ixpk= 1257, nxpk= 20, iat= -1, 703, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 712, 713, 714, &end # # 45 VAL MGY 48 ILE HB 5.50 (# 1258:20 Unique 2.52, 5.12 A) &rst ixpk= 1258, nxpk= 20, iat= -1, 703, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 655, 656, 657, 659, 660, 661, &end # # 21 TYR HA 37 ILE HB 4.50 (# 1259:20 Unique 2.60, 3.06 A) &rst ixpk= 1259, nxpk= 20, iat= 297, 534, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 37 ILE HA 37 ILE HB 4.50 (# 1260:20 Unique 2.42, 2.44 A) &rst ixpk= 1260, nxpk= 20, iat= 532, 534, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 20-3:1261 37 ILE HB 3.50 (# 1261:20 Single Ambig) &rst ixpk= 1261, nxpk= 20, iat= -1, 534, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 536, 537, 538, 712, 713, 714, &end # # 37 ILE QD1 37 ILE HB 3.50 (# 1262:20 Unique 2.12, 2.95 A) &rst ixpk= 1262, nxpk= 20, iat= -1, 534, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 543, 544, 545, &end # # 0 AMB 20-3:1263 0 AMB 20-1:1263 3.50 (# 1263:20 Double Ambig) &rst ixpk= 1263, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 720,1639, igr2= 722, 723,1641,1642, &end # # 119 ILE HG1- 119 ILE HB 5.50 (# 1264:20 Unique 2.29, 2.74 A) &rst ixpk= 1264, nxpk= 20, iat= -1,1817, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1823,1824, &end # # 119 ILE HG1+ 119 ILE HB 3.50 (# 1266:20 Unique 2.29, 2.74 A) &rst ixpk= 1266, nxpk= 20, iat= -1,1817, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1823,1824, &end # # 0 AMB 20-3:1267 0 AMB 20-1:1267 2.80 (# 1267:20 Double Ambig) &rst ixpk= 1267, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1= 543, 544, 545,1826,1827,1828,1819,1820,1821, 705, 706, 707, igr2= 703,1817, &end # # 49 ASN HA 49 ASN HB- 3.50 (# 1270:20 Unique 2.30, 2.57 A) &rst ixpk= 1270, nxpk= 20, iat= 720, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 722, 723, &end # # 128 ILE HG1+ 128 ILE HB 5.50 (# 1271:20 Unique 2.29, 2.70 A) &rst ixpk= 1271, nxpk= 20, iat= -1,1970, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1976,1977, &end # # 0 AMB 20-3:1272 128 ILE HB 4.50 (# 1272:20 Single Ambig) &rst ixpk= 1272, nxpk= 20, iat= -1,1970, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1979,1980,1981,1972,1973,1974, &end # # 21 TYR HA 21 TYR HB- 3.50 (# 1274:20 Unique 2.37, 2.72 A) &rst ixpk= 1274, nxpk= 20, iat= 297, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 299, 300, &end # # 57 GLU HB- 57 GLU HG+ 2.80 (# 1276:20 Unique 2.21, 2.71 A) &rst ixpk= 1276, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 833, 834, igr2= 836, 837, &end # # 0 AMB 20-3:1277 0 AMB 20-1:1277 4.50 (# 1277:20 Double Ambig) &rst ixpk= 1277, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 175, 176, 177, 197, 198, igr2= 836, 837, 836, 837, &end # # 0 AMB 20-3:1279 57 GLU HG- 4.50 (# 1279:20 Single Ambig) &rst ixpk= 1279, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 175, 176, 177, 197, 198, igr2= 836, 837, &end # # 50 GLU HB- 50 GLU HG+ 4.50 (# 1281:20 Unique 2.21, 2.66 A) &rst ixpk= 1281, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 736, 737, igr2= 739, 740, &end # # 0 AMB 20-3:1282 50 GLU HG- 4.50 (# 1282:20 Single Ambig) &rst ixpk= 1282, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 691, 692, 691, 692, igr2= 739, 740, &end # # 50 GLU HB+ 50 GLU HG- 2.80 (# 1284:20 Unique 2.21, 2.66 A) &rst ixpk= 1284, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 736, 737, igr2= 739, 740, &end # # 50 GLU HB- 50 GLU HG- 4.50 (# 1285:20 Unique 2.21, 2.66 A) &rst ixpk= 1285, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 736, 737, igr2= 739, 740, &end # # 0 AMB 20-3:1287 67 GLU HG- 4.50 (# 1287:20 Single Ambig) &rst ixpk= 1287, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 966, 967, 968, 970, 971, 972, 966, 967, 968, 970, 971, 972, igr2= 995, 996, &end # # 50 GLU HA 50 GLU HG- 4.50 (# 1288:20 Unique 2.12, 3.31 A) &rst ixpk= 1288, nxpk= 20, iat= 734, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 739, 740, &end # # 28 ASP HA 0 AMB 20-1:1289 4.50 (# 1289:20 Single Ambig) &rst ixpk= 1289, nxpk= 20, iat= 400, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2= 417, 418, 417, 418, &end # # 0 AMB 20-3:1291 0 AMB 20-1:1291 2.80 (# 1291:20 Double Ambig) &rst ixpk= 1291, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1=1005, 412, 990, igr2=1010,1011, 417, 418, 417, 418, 995, 996, &end # # 28 ASP HB- 0 AMB 20-1:1292 4.50 (# 1292:20 Single Ambig) &rst ixpk= 1292, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 402, 403, igr2= 417, 418, 417, 418, &end # # 67 GLU HA 67 GLU HG+ 3.50 (# 1294:20 Unique 2.28, 3.00 A) &rst ixpk= 1294, nxpk= 20, iat= 990, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 995, 996, &end # # 14 LYS HG- 0 AMB 20-1:1309 5.50 (# 1309:20 Single Ambig) &rst ixpk= 1309, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1= 197, 198, igr2= 194, 195, 194, 195, &end # # 61 LYS HG- 61 LYS HB+ 4.50 (# 1310:20 Unique 2.21, 2.71 A) &rst ixpk= 1310, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 900, 901, igr2= 897, 898, &end # # 0 AMB 20-3:1311 0 AMB 20-1:1311 4.50 (# 1311:20 Double Ambig) &rst ixpk= 1311, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 900, 901,1188,1189,1190, igr2= 897, 898, 897, 898, &end # # 0 AMB 20-3:1312 0 AMB 20-1:1312 5.50 (# 1312:20 Double Ambig) &rst ixpk= 1312, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.49, r4=10.99, igr1= 138, 139, 140, 142, 143, 144, 138, 139, 140, 142, 143, 144, igr2= 897, 898, 897, 898, &end # # 0 AMB 20-3:1313 61 LYS HB- 4.50 (# 1313:20 Single Ambig) &rst ixpk= 1313, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 900, 901,1188,1189,1190, igr2= 897, 898, &end # # 0 AMB 20-3:1314 61 LYS HB- 4.50 (# 1314:20 Single Ambig) &rst ixpk= 1314, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 138, 139, 140, 142, 143, 144, 138, 139, 140, 142, 143, 144, igr2= 897, 898, &end # # 61 LYS HG- 61 LYS HB- 4.50 (# 1315:20 Unique 2.21, 2.71 A) &rst ixpk= 1315, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 900, 901, igr2= 897, 898, &end # # 74 LEU HB- 60 VAL HB 4.50 (# 1316:20 Unique 2.21, 3.33 A) &rst ixpk= 1316, nxpk= 20, iat= -1, 881, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1103,1104, &end # # 74 LEU MDX 60 VAL HB 2.80 (# 1317:20 Unique 2.17, 4.49 A) &rst ixpk= 1317, nxpk= 20, iat= -1, 881, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1=1108,1109,1110,1112,1113,1114, &end # # 25 VAL HA 25 VAL HB 4.50 (# 1318:20 Unique 3.01, 3.02 A) &rst ixpk= 1318, nxpk= 20, iat= 355, 357, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 20-3:1319 25 VAL HB 4.50 (# 1319:20 Single Ambig) &rst ixpk= 1319, nxpk= 20, iat= -1, 357, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 386, 218, 219, 220, 222, 223, 224, 327, 328, 329, &end # # 0 AMB 20-3:1320 25 VAL HB 4.50 (# 1320:20 Single Ambig) &rst ixpk= 1320, nxpk= 20, iat= -1, 357, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 883, 884, 885, 887, 888, 889, 503, 504, 505, 507, 508, 509, &end # # 0 AMB 20-3:1321 25 VAL HB 2.80 (# 1321:20 Single Ambig) &rst ixpk= 1321, nxpk= 20, iat= -1, 357, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr1= 359, 360, 361, 363, 364, 365,1108,1109,1110,1112, 1113,1114, 883, 884, 885, 887, 888, 889, &end # # 25 VAL MGY 25 VAL HB 3.50 (# 1322:20 Unique 2.22, 2.63 A) &rst ixpk= 1322, nxpk= 20, iat= -1, 357, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 359, 360, 361, 363, 364, 365, &end # # 0 AMB 20-3:1323 58 VAL HB 4.50 (# 1323:20 Single Ambig) &rst ixpk= 1323, nxpk= 20, iat= -1, 848, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 773, 774, 775, 777, 778, 779,1142,1143,1144, &end # # 15 VAL MGY 58 VAL HB 4.50 (# 1324:20 Unique 2.36, 5.44 A) &rst ixpk= 1324, nxpk= 20, iat= -1, 848, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 218, 219, 220, 222, 223, 224, &end # # 0 AMB 20-3:1325 58 VAL HB 4.50 (# 1325:20 Single Ambig) &rst ixpk= 1325, nxpk= 20, iat= -1, 848, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 773, 774, 775, 777, 778, 779,1142,1143,1144, &end # # 58 VAL MGY 58 VAL HB 3.50 (# 1326:20 Unique 2.22, 2.63 A) &rst ixpk= 1326, nxpk= 20, iat= -1, 848, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 850, 851, 852, 854, 855, 856, &end # # 58 VAL MGX 58 VAL HB 3.50 (# 1327:20 Unique 2.22, 2.63 A) &rst ixpk= 1327, nxpk= 20, iat= -1, 848, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 850, 851, 852, 854, 855, 856, &end # # 0 AMB 20-3:1328 65 VAL HB 5.50 (# 1328:20 Single Ambig) &rst ixpk= 1328, nxpk= 20, iat= -1, 964, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 921, 922, 923, 925, 926, 927,1075,1076,1077, &end # # 65 VAL HA 65 VAL HB 4.50 (# 1329:20 Unique 2.42, 2.42 A) &rst ixpk= 1329, nxpk= 20, iat= 962, 964, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 7 VAL MGX 65 VAL HB 4.50 (# 1330:20 Unique 3.23, 6.19 A) &rst ixpk= 1330, nxpk= 20, iat= -1, 964, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 104, 105, 106, 108, 109, 110, &end # # 0 AMB 20-3:1331 65 VAL HB 2.80 (# 1331:20 Single Ambig) &rst ixpk= 1331, nxpk= 20, iat= -1, 964, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr1= 921, 922, 923, 925, 926, 927, 966, 967, 968, 970, 971, 972, 966, 967, 968, 970, 971, 972, &end # # 66 ASP HB- 71 LYS HB+ 5.50 (# 1332:20 Unique 2.39, 3.80 A) &rst ixpk= 1332, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 980, 981, igr2=1051,1052, &end # # 71 LYS HA 71 LYS HB+ 4.50 (# 1334:20 Unique 2.41, 2.78 A) &rst ixpk= 1334, nxpk= 20, iat=1049, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1051,1052, &end # # 0 AMB 20-3:1335 0 AMB 20-1:1335 3.50 (# 1335:20 Double Ambig) &rst ixpk= 1335, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1=1054,1055,1025,1026,1025,1026, igr2=1051,1052,1051,1052,1051,1052, &end # # 71 LYS HG- 71 LYS HB+ 4.50 (# 1336:20 Unique 2.25, 2.69 A) &rst ixpk= 1336, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1054,1055, igr2=1051,1052, &end # # 0 AMB 20-3:1337 0 AMB 20-1:1337 4.50 (# 1337:20 Double Ambig) &rst ixpk= 1337, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68, igr1=1060,1061,1060,1061, 980, 981, igr2=1051,1052,1051,1052,1051,1052, &end # # 71 LYS HA 71 LYS HB- 4.50 (# 1338:20 Unique 2.41, 2.78 A) &rst ixpk= 1338, nxpk= 20, iat=1049, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1051,1052, &end # # 0 AMB 20-3:1340 71 LYS HB- 3.50 (# 1340:20 Single Ambig) &rst ixpk= 1340, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1=1054,1055,1025,1026,1025,1026, igr2=1051,1052, &end # # 0 AMB 20-3:1341 71 LYS HB- 4.50 (# 1341:20 Single Ambig) &rst ixpk= 1341, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1=1060,1061,1060,1061, 980, 981, igr2=1051,1052, &end # # 71 LYS HG- 71 LYS HB- 4.50 (# 1342:20 Unique 2.25, 2.69 A) &rst ixpk= 1342, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1054,1055, igr2=1051,1052, &end # # 66 ASP HB- 71 LYS HB- 5.50 (# 1343:20 Unique 2.39, 3.80 A) &rst ixpk= 1343, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 980, 981, igr2=1051,1052, &end # # 59 GLN HB- 59 GLN HG+ 3.50 (# 1344:20 Unique 2.25, 2.70 A) &rst ixpk= 1344, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 864, 865, igr2= 867, 868, &end # # 0 AMB 20-3:1345 0 AMB 20-1:1345 4.50 (# 1345:20 Double Ambig) &rst ixpk= 1345, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.82, r4=10.32, igr1= 850, 851, 852, 854, 855, 856, 138, 139, 140, 142, 143, 144, 138, 139, 140, 142, 143, 144, igr2= 867, 868, 867, 868, 867, 868, &end # # 0 AMB 20-3:1346 59 GLN HG- 3.50 (# 1346:20 Single Ambig) &rst ixpk= 1346, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 864, 865, 836, 837, igr2= 867, 868, &end # # 59 GLN HB- 59 GLN HG- 4.50 (# 1347:20 Unique 2.25, 2.70 A) &rst ixpk= 1347, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 864, 865, igr2= 867, 868, &end # # 0 AMB 20-3:1348 59 GLN HG- 4.50 (# 1348:20 Single Ambig) &rst ixpk= 1348, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68, igr1= 850, 851, 852, 854, 855, 856, 138, 139, 140, 142, 143, 144, 138, 139, 140, 142, 143, 144, igr2= 867, 868, &end # # 26 ALA HA 0 AMB 20-1:1356 3.50 (# 1356:20 Single Ambig) &rst ixpk= 1356, nxpk= 20, iat= 371, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr2= 461, 462, 461, 462, &end # # 0 AMB 20-3:1357 0 AMB 20-1:1357 4.50 (# 1357:20 Double Ambig) &rst ixpk= 1357, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.80, r4= 9.30, igr1= 373, 374, 375, 45, 46, 45, 46, igr2= 461, 462, 461, 462, 90, 91, 90, 91, &end # # 106 GLN HA 0 AMB 20-1:1358 5.50 (# 1358:20 Single Ambig) &rst ixpk= 1358, nxpk= 20, iat=1595, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr2=1600,1601,1600,1601, &end # # 97 GLN HA 0 AMB 20-1:1359 5.50 (# 1359:20 Single Ambig) &rst ixpk= 1359, nxpk= 20, iat=1472, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr2=1477,1478,1477,1478, &end # # 0 AMB 20-3:1367 0 AMB 20-1:1367 2.80 (# 1367:20 Double Ambig) &rst ixpk= 1367, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59, igr1=1200,1201,1200,1201,1200,1201, igr2=1203,1204,1203,1204,1203,1204, &end # # 0 AMB 20-3:1370 0 AMB 20-1:1370 4.50 (# 1370:20 Double Ambig) &rst ixpk= 1370, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.00, r4= 9.50, igr1=1028,1029,1028,1029,1057,1058,1057,1058, igr2=1022,1023,1022,1023,1022,1023,1022,1023, &end # # 71 LYS HG+ 69 LYS HB+ 3.50 (# 1372:20 Unique 2.82, 5.81 A) &rst ixpk= 1372, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1054,1055, igr2=1022,1023, &end # # 69 LYS HA 69 LYS HB+ 3.50 (# 1373:20 Unique 2.48, 2.81 A) &rst ixpk= 1373, nxpk= 20, iat=1020, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1022,1023, &end # # 46 LYS HA 0 AMB 20-1:1374 2.80 (# 1374:20 Single Ambig) &rst ixpk= 1374, nxpk= 20, iat= 667, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr2= 669, 670, 669, 670, &end # # 0 AMB 20-3:1375 10 VAL HB 2.80 (# 1375:20 Single Ambig) &rst ixpk= 1375, nxpk= 20, iat= -1, 136, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 138, 139, 140, 142, 143, 144, 138, 139, 140, 142, 143, 144, &end # # 69 LYS HA 69 LYS HB- 4.50 (# 1376:20 Unique 2.48, 2.81 A) &rst ixpk= 1376, nxpk= 20, iat=1020, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1022,1023, &end # # 0 AMB 20-3:1378 69 LYS HB- 3.50 (# 1378:20 Single Ambig) &rst ixpk= 1378, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1=1025,1026,1025,1026,1054,1055, igr2=1022,1023, &end # # 4 LYS HA 4 LYS HB+ 4.50 (# 1379:20 Unique 2.35, 2.72 A) &rst ixpk= 1379, nxpk= 20, iat= 43, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 45, 46, &end # # 4 LYS HG+ 4 LYS HB+ 3.50 (# 1381:20 Unique 2.23, 2.67 A) &rst ixpk= 1381, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 48, 49, igr2= 45, 46, &end # # 4 LYS HA 4 LYS HB- 4.50 (# 1382:20 Unique 2.35, 2.72 A) &rst ixpk= 1382, nxpk= 20, iat= 43, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 45, 46, &end # # 4 LYS HG- 4 LYS HB- 4.50 (# 1384:20 Unique 2.23, 2.67 A) &rst ixpk= 1384, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 48, 49, igr2= 45, 46, &end # # 4 LYS HG+ 4 LYS HB- 3.50 (# 1385:20 Unique 2.23, 2.67 A) &rst ixpk= 1385, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 48, 49, igr2= 45, 46, &end # # 51 HIS HA 51 HIS HB+ 5.50 (# 1386:20 Unique 2.51, 2.81 A) &rst ixpk= 1386, nxpk= 20, iat= 749, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 751, 752, &end # # 0 AMB 20-3:1388 0 AMB 20-1:1388 4.50 (# 1388:20 Double Ambig) &rst ixpk= 1388, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.84, r4= 8.34, igr1= 581, 582, 583, 585, 586, 587, 771, igr2= 751, 752, 751, 752, &end # # 45 VAL HA 45 VAL HB 4.50 (# 1389:20 Unique 2.43, 2.58 A) &rst ixpk= 1389, nxpk= 20, iat= 651, 653, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 20-3:1390 45 VAL HB 4.50 (# 1390:20 Single Ambig) &rst ixpk= 1390, nxpk= 20, iat= -1, 653, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 540, 541, 540, 541, &end # # 0 AMB 20-3:1391 45 VAL HB 2.80 (# 1391:20 Single Ambig) &rst ixpk= 1391, nxpk= 20, iat= -1, 653, r1= 1.30, r2= 1.80, r3= 4.11, r4= 4.61, igr1= 597, 598, 599, 655, 656, 657, 659, 660, 661, 601, &end # # 19 GLN HB- 19 GLN HG- 3.50 (# 1395:20 Unique 2.21, 2.64 A) &rst ixpk= 1395, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 272, 273, igr2= 275, 276, &end # # 19 GLN HA 19 GLN HG- 4.50 (# 1396:20 Unique 2.11, 3.03 A) &rst ixpk= 1396, nxpk= 20, iat= 270, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 275, 276, &end # # 98 VAL HA 98 VAL HB 5.50 (# 1400:20 Unique 2.42, 2.64 A) &rst ixpk= 1400, nxpk= 20, iat=1489,1491, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 19 GLN HB- 19 GLN HG+ 2.80 (# 1401:20 Unique 2.21, 2.64 A) &rst ixpk= 1401, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 272, 273, igr2= 275, 276, &end # # 129 LYS HA 129 LYS HB+ 2.80 (# 1404:20 Unique 2.39, 2.66 A) &rst ixpk= 1404, nxpk= 20, iat=1987, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2=1989,1990, &end # # 121 MET HA 0 AMB 20-1:1405 4.50 (# 1405:20 Single Ambig) &rst ixpk= 1405, nxpk= 20, iat=1849, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2=1854,1855,1854,1855, &end # # 0 AMB 20-3:1406 0 AMB 20-1:1406 3.50 (# 1406:20 Double Ambig) &rst ixpk= 1406, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 270, 499, igr2= 275, 276, 501, &end # # 0 AMB 20-3:1407 35 VAL HB 2.80 (# 1407:20 Single Ambig) &rst ixpk= 1407, nxpk= 20, iat= -1, 501, r1= 1.30, r2= 1.80, r3= 3.66, r4= 4.16, igr1=1103,1104, 327, 328, 329, &end # # 0 AMB 20-3:1408 35 VAL HB 2.80 (# 1408:20 Single Ambig) &rst ixpk= 1408, nxpk= 20, iat= -1, 501, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, igr1=1142,1143,1144, 581, 582, 583, 585, 586, 587, 503, 504, 505, 507, 508, 509, &end # # 0 AMB 20-3:1409 35 VAL HB 2.80 (# 1409:20 Single Ambig) &rst ixpk= 1409, nxpk= 20, iat= -1, 501, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 503, 504, 505, 507, 508, 509,1108,1109,1110,1112, 1113,1114, &end # # 26 ALA MB 32 GLN HB- 7.00 (# 1410:20 Unique 2.66, 5.04 A) &rst ixpk= 1410, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr1= 373, 374, 375, igr2= 458, 459, &end # # 40 VAL MGX 40 VAL HB 2.80 (# 1411:20 Unique 2.22, 2.63 A) &rst ixpk= 1411, nxpk= 20, iat= -1, 579, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 581, 582, 583, 585, 586, 587, &end # # 0 AMB 20-3:1412 40 VAL HB 2.80 (# 1412:20 Single Ambig) &rst ixpk= 1412, nxpk= 20, iat= -1, 579, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 581, 582, 583, 585, 586, 587, 712, 713, 714, &end # # 45 VAL MGX 40 VAL HB 5.50 (# 1413:20 Unique 2.45, 5.27 A) &rst ixpk= 1413, nxpk= 20, iat= -1, 579, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 655, 656, 657, 659, 660, 661, &end # # 26 ALA HA 32 GLN HB+ 5.50 (# 1414:20 Unique 1.95, 3.58 A) &rst ixpk= 1414, nxpk= 20, iat= 371, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 458, 459, &end # # 90 PRO HD- 0 AMB 20-1:1416 4.50 (# 1416:20 Single Ambig) &rst ixpk= 1416, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1=1355,1356, igr2=1336,1337,1336,1337, &end # # 0 AMB 20-3:1420 0 AMB 20-1:1420 3.50 (# 1420:20 Double Ambig) &rst ixpk= 1420, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06, igr1=1854,1855,1854,1855, igr2=1851,1852,1851,1852, &end # # 0 AMB 20-3:1421 121 MET HB- 3.50 (# 1421:20 Single Ambig) &rst ixpk= 1421, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1=1854,1855,1854,1855, igr2=1851,1852, &end # # 30 GLU HA 30 GLU HB+ 3.50 (# 1422:20 Unique 2.37, 2.47 A) &rst ixpk= 1422, nxpk= 20, iat= 427, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 429, 430, &end # # 26 ALA HA 32 GLN HB- 5.50 (# 1423:20 Unique 1.95, 3.58 A) &rst ixpk= 1423, nxpk= 20, iat= 371, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 458, 459, &end # # 40 VAL HA 40 VAL HB 4.50 (# 1425:20 Unique 3.02, 3.02 A) &rst ixpk= 1425, nxpk= 20, iat= 577, 579, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 20-3:1429 0 AMB 20-1:1429 2.80 (# 1429:20 Double Ambig) &rst ixpk= 1429, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr1=1589,1364,1424, igr2=1586,1587,1361,1362,1421,1422, &end # # 0 AMB 20-3:1431 0 AMB 20-1:1431 5.50 (# 1431:20 Double Ambig) &rst ixpk= 1431, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.99, r4=10.49, igr1=1355,1356,1415,1416,1580,1581, igr2=1361,1362,1421,1422,1586,1587, &end # # 0 AMB 20-3:1434 0 AMB 20-1:1434 4.50 (# 1434:20 Double Ambig) &rst ixpk= 1434, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68, igr1=1355,1356,1415,1416,1580,1581, igr2=1361,1362,1421,1422,1586,1587, &end # # 0 AMB 20-3:1435 0 AMB 20-1:1435 7.00 (# 1435:20 Double Ambig) &rst ixpk= 1435, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=14.00, r4=14.50, igr1=1355,1356,1415,1416,1580,1581,1234,1235, igr2=1361,1362,1421,1422,1586,1587,1240,1241, &end # # 0 AMB 20-3:1437 0 AMB 20-1:1437 2.80 (# 1437:20 Double Ambig) &rst ixpk= 1437, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1=1243,1370, igr2=1240,1241,1361,1362, &end # # 54 VAL HA 15 VAL HB 4.50 (# 1440:20 Unique 2.00, 2.22 A) &rst ixpk= 1440, nxpk= 20, iat= 796, 216, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 15 VAL HA 15 VAL HB 4.50 (# 1441:20 Unique 3.02, 3.02 A) &rst ixpk= 1441, nxpk= 20, iat= 214, 216, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 15 VAL MGY 15 VAL HB 2.80 (# 1442:20 Unique 2.22, 2.63 A) &rst ixpk= 1442, nxpk= 20, iat= -1, 216, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 218, 219, 220, 222, 223, 224, &end # # 0 AMB 20-3:1443 15 VAL HB 2.80 (# 1443:20 Single Ambig) &rst ixpk= 1443, nxpk= 20, iat= -1, 216, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr1= 218, 219, 220, 222, 223, 224, 800, 801, 802, 804, 805, 806, 800, 801, 802, 804, 805, 806, &end # # 83 PRO HA 83 PRO HB- 3.50 (# 1446:20 Unique 2.30, 2.51 A) &rst ixpk= 1446, nxpk= 20, iat=1243, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1240,1241, &end # # 0 AMB 20-3:1447 83 PRO HB- 2.80 (# 1447:20 Single Ambig) &rst ixpk= 1447, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1=1237,1238,1237,1238, igr2=1240,1241, &end # # 0 AMB 20-3:1450 0 AMB 20-1:1450 3.50 (# 1450:20 Double Ambig) &rst ixpk= 1450, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 65, 952, igr2= 87, 88, 87, 88, 87, 88, &end # # 56 ASP HB+ 15 VAL HB 5.50 (# 1453:20 Unique 4.09, 4.58 A) &rst ixpk= 1453, nxpk= 20, iat= -1, 216, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 821, 822, &end # # 19 GLN HG+ 19 GLN HB+ 3.50 (# 1454:20 Unique 2.21, 2.64 A) &rst ixpk= 1454, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 275, 276, igr2= 272, 273, &end # # 19 GLN HA 19 GLN HB- 4.50 (# 1455:20 Unique 2.39, 2.79 A) &rst ixpk= 1455, nxpk= 20, iat= 270, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 272, 273, &end # # 36 HIS HA 36 HIS HB- 4.50 (# 1457:20 Unique 2.52, 2.81 A) &rst ixpk= 1457, nxpk= 20, iat= 515, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 517, 518, &end # # 7 VAL HA 7 VAL HB 4.50 (# 1458:20 Unique 2.41, 2.52 A) &rst ixpk= 1458, nxpk= 20, iat= 100, 102, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 7 VAL MGX 7 VAL HB 2.80 (# 1459:20 Unique 2.22, 2.63 A) &rst ixpk= 1459, nxpk= 20, iat= -1, 102, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 104, 105, 106, 108, 109, 110, &end # # 0 AMB 20-3:1460 7 VAL HB 2.80 (# 1460:20 Single Ambig) &rst ixpk= 1460, nxpk= 20, iat= -1, 102, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 104, 105, 106, 108, 109, 110, 921, 922, 923, 925, 926, 927, &end # # 19 GLN HA 19 GLN HB+ 4.50 (# 1461:20 Unique 2.39, 2.79 A) &rst ixpk= 1461, nxpk= 20, iat= 270, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 272, 273, &end # # 19 GLN HG+ 19 GLN HB- 4.50 (# 1463:20 Unique 2.21, 2.64 A) &rst ixpk= 1463, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 275, 276, igr2= 272, 273, &end # # 19 GLN HG- 19 GLN HB- 4.50 (# 1464:20 Unique 2.21, 2.64 A) &rst ixpk= 1464, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 275, 276, igr2= 272, 273, &end # # 0 AMB 20-3:1469 62 VAL HB 3.50 (# 1469:20 Single Ambig) &rst ixpk= 1469, nxpk= 20, iat= -1, 919, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 104, 105, 106, 108, 109, 110, 921, 922, 923, 925, 926, 927, &end # # 0 AMB 20-3:1470 62 VAL HB 3.50 (# 1470:20 Single Ambig) &rst ixpk= 1470, nxpk= 20, iat= -1, 919, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1=1108,1109,1110,1112,1113,1114, 921, 922, 923, 925, 926, 927, &end # # 14 LYS HG- 57 GLU HB+ 4.50 (# 1471:20 Unique 2.10, 4.18 A) &rst ixpk= 1471, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 197, 198, igr2= 833, 834, &end # # 54 VAL HA 54 VAL HB 4.50 (# 1472:20 Unique 2.42, 2.81 A) &rst ixpk= 1472, nxpk= 20, iat= 796, 798, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 20-3:1473 54 VAL HB 2.80 (# 1473:20 Single Ambig) &rst ixpk= 1473, nxpk= 20, iat= -1, 798, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 800, 801, 802, 804, 805, 806, 800, 801, 802, 804, 805, 806, &end # # 0 AMB 20-3:1474 54 VAL HB 7.00 (# 1474:20 Single Ambig) &rst ixpk= 1474, nxpk= 20, iat= -1, 798, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 785, 720, &end # # 80 GLN HA 0 AMB 20-1:1476 3.50 (# 1476:20 Single Ambig) &rst ixpk= 1476, nxpk= 20, iat=1198, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr2=1200,1201,1200,1201, &end # # 0 AMB 20-3:1477 0 AMB 20-1:1477 4.50 (# 1477:20 Double Ambig) &rst ixpk= 1477, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1=1891,1370, igr2=1893,1894,1372,1373,1372,1373, &end # # 0 AMB 20-3:1482 0 AMB 20-1:1482 2.80 (# 1482:20 Double Ambig) &rst ixpk= 1482, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59, igr1=1203,1204,1203,1204,1203,1204, igr2=1200,1201,1200,1201,1200,1201, &end # # 100 GLU HA 100 GLU HB- 2.80 (# 1483:20 Unique 2.41, 2.68 A) &rst ixpk= 1483, nxpk= 20, iat=1516, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2=1518,1519, &end # # 87 GLU HA 87 GLU HB- 4.50 (# 1484:20 Unique 2.40, 2.76 A) &rst ixpk= 1484, nxpk= 20, iat=1308, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1310,1311, &end # # 117 GLU HA 0 AMB 20-1:1485 2.80 (# 1485:20 Single Ambig) &rst ixpk= 1485, nxpk= 20, iat=1776, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr2=1778,1779,1778,1779, &end # # 0 AMB 20-3:1487 0 AMB 20-1:1487 3.50 (# 1487:20 Double Ambig) &rst ixpk= 1487, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1=1516,1264, igr2=1518,1519,1251,1252,1251,1252, &end # # 0 AMB 20-3:1489 0 AMB 20-1:1489 2.80 (# 1489:20 Double Ambig) &rst ixpk= 1489, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94, igr1=1761,1249, igr2=1763,1764,1763,1764,1251,1252,1251,1252, &end # # 79 THR MG2 59 GLN HB+ 4.50 (# 1491:20 Unique 3.17, 6.79 A) &rst ixpk= 1491, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1188,1189,1190, igr2= 864, 865, &end # # 0 AMB 20-3:1493 0 AMB 20-1:1493 4.50 (# 1493:20 Double Ambig) &rst ixpk= 1493, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.58, r4= 9.08, igr1= 138, 139, 140, 142, 143, 144, 138, 139, 140, 142, 143, 144, igr2= 864, 865, 864, 865, &end # # 59 GLN HG+ 59 GLN HB- 3.50 (# 1496:20 Unique 2.25, 2.70 A) &rst ixpk= 1496, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 867, 868, igr2= 864, 865, &end # # 79 THR MG2 59 GLN HB- 5.50 (# 1498:20 Unique 3.17, 6.79 A) &rst ixpk= 1498, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1188,1189,1190, igr2= 864, 865, &end # # 0 AMB 20-3:1499 59 GLN HB- 4.50 (# 1499:20 Single Ambig) &rst ixpk= 1499, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 138, 139, 140, 142, 143, 144, 138, 139, 140, 142, 143, 144, igr2= 864, 865, &end # # 37 ILE HA 0 AMB 20-1:1500 4.50 (# 1500:20 Single Ambig) &rst ixpk= 1500, nxpk= 20, iat= 532, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2= 709, 710, 709, 710, &end # # 0 AMB 20-3:1501 0 AMB 20-1:1501 3.50 (# 1501:20 Double Ambig) &rst ixpk= 1501, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.80, r4= 7.30, igr1= 705, 706, 707, 581, 582, 583, 585, 586, 587, igr2= 709, 710, 709, 710, 709, 710, &end # # 0 AMB 20-3:1502 0 AMB 20-1:1502 2.80 (# 1502:20 Double Ambig) &rst ixpk= 1502, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.44, r4= 5.94, igr1= 581, 582, 583, 585, 586, 587, 712, 713, 714, igr2= 709, 710, 709, 710, 709, 710, &end # # 48 ILE HB 0 AMB 20-1:1503 4.50 (# 1503:20 Single Ambig) &rst ixpk= 1503, nxpk= 20, iat= 703, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2= 709, 710, 709, 710, &end # # 69 LYS HB- 0 AMB 20-1:1511 4.50 (# 1511:20 Single Ambig) &rst ixpk= 1511, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1=1022,1023, igr2=1007,1008,1007,1008, &end # # 0 AMB 20-3:1513 0 AMB 20-1:1513 2.80 (# 1513:20 Double Ambig) &rst ixpk= 1513, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1=1834, 990, igr2=1836,1837, 992, 993, &end # # 59 GLN HG- 59 GLN HB- 2.80 (# 1517:20 Unique 2.25, 2.70 A) &rst ixpk= 1517, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 867, 868, igr2= 864, 865, &end # # 0 AMB 20-3:1528 0 AMB 20-1:1528 7.00 (# 1528:20 Double Ambig) &rst ixpk= 1528, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.90, r4=10.40, igr1= 562, 499, igr2= 564, 565, 564, 565, &end # # 76 ILE HB 0 AMB 20-1:1530 5.50 (# 1530:20 Single Ambig) &rst ixpk= 1530, nxpk= 20, iat=1133, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr2= 564, 565, 564, 565, &end # # 0 AMB 20-3:1534 0 AMB 20-1:1534 2.80 (# 1534:20 Double Ambig) &rst ixpk= 1534, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1=1005, 412, igr2=1007,1008,1007,1008, 414, 415, &end # # 0 AMB 20-3:1538 0 AMB 20-1:1538 3.50 (# 1538:20 Double Ambig) &rst ixpk= 1538, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1= 966, 967, 968, 970, 971, 972, 966, 967, 968, 970, 971, 972, igr2= 992, 993, 992, 993,1007,1008, &end # # 77 ARG HD- 77 ARG HB- 7.00 (# 1542:20 Unique 2.14, 2.93 A) &rst ixpk= 1542, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32, igr1=1158,1159, igr2=1152,1153, &end # # 106 GLN HA 106 GLN HB- 4.50 (# 1543:20 Unique 2.37, 2.70 A) &rst ixpk= 1543, nxpk= 20, iat=1595, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1597,1598, &end # # 29 GLU HA 29 GLU HB- 2.80 (# 1544:20 Unique 2.38, 2.74 A) &rst ixpk= 1544, nxpk= 20, iat= 412, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2= 414, 415, &end # # 50 GLU HA 50 GLU HB- 4.50 (# 1545:20 Unique 2.35, 2.68 A) &rst ixpk= 1545, nxpk= 20, iat= 734, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 736, 737, &end # # 0 AMB 20-3:1549 50 GLU HB- 3.50 (# 1549:20 Single Ambig) &rst ixpk= 1549, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 672, 673, 672, 673, igr2= 736, 737, &end # # 77 ARG HA 77 ARG HB+ 4.50 (# 1551:20 Unique 2.37, 2.45 A) &rst ixpk= 1551, nxpk= 20, iat=1150, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1152,1153, &end # # 77 ARG HD+ 77 ARG HB+ 5.50 (# 1552:20 Unique 2.14, 2.93 A) &rst ixpk= 1552, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1158,1159, igr2=1152,1153, &end # # 77 ARG HG+ 77 ARG HB+ 4.50 (# 1553:20 Unique 2.24, 2.72 A) &rst ixpk= 1553, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1155,1156, igr2=1152,1153, &end # # 0 AMB 20-3:1556 77 ARG HB- 7.00 (# 1556:20 Single Ambig) &rst ixpk= 1556, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32, igr1= 607, 562, igr2=1152,1153, &end # # 77 ARG HA 77 ARG HB- 4.50 (# 1557:20 Unique 2.37, 2.45 A) &rst ixpk= 1557, nxpk= 20, iat=1150, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1152,1153, &end # # 77 ARG HD+ 77 ARG HB- 5.50 (# 1558:20 Unique 2.14, 2.93 A) &rst ixpk= 1558, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1158,1159, igr2=1152,1153, &end # # 77 ARG HG+ 77 ARG HB- 5.50 (# 1560:20 Unique 2.24, 2.72 A) &rst ixpk= 1560, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1155,1156, igr2=1152,1153, &end # # 4 LYS HA 0 AMB 20-1:1574 5.50 (# 1574:20 Single Ambig) &rst ixpk= 1574, nxpk= 20, iat= 43, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr2= 51, 52, 51, 52, &end # # 4 LYS HB- 0 AMB 20-1:1575 3.50 (# 1575:20 Single Ambig) &rst ixpk= 1575, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 45, 46, igr2= 51, 52, 51, 52, &end # # 4 LYS HG- 0 AMB 20-1:1576 4.50 (# 1576:20 Single Ambig) &rst ixpk= 1576, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 48, 49, igr2= 51, 52, 51, 52, &end # # 0 AMB 20-3:1577 0 AMB 20-1:1577 3.50 (# 1577:20 Double Ambig) &rst ixpk= 1577, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 54, 55, 54, 55, 54, 55, igr2= 51, 52, 51, 52, 51, 52, &end # # 0 AMB 20-3:1578 0 AMB 20-1:1578 3.50 (# 1578:20 Double Ambig) &rst ixpk= 1578, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06, igr1= 48, 49, 48, 49, igr2= 51, 52, 51, 52, &end # # 0 AMB 20-3:1580 0 AMB 20-1:1580 4.50 (# 1580:20 Double Ambig) &rst ixpk= 1580, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.39, r4= 8.89, igr1=1188,1189,1190, 900, 901, 900, 901, igr2=1139,1140,1139,1140,1139,1140, &end # # 0 AMB 20-3:1582 0 AMB 20-1:1582 3.50 (# 1582:20 Double Ambig) &rst ixpk= 1582, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1= 503, 504, 505, 507, 508, 509, 883, 884, 885, 887, 888, 889, igr2=1139,1140,1139,1140,1139,1140, &end # # 0 AMB 20-3:1583 0 AMB 20-1:1583 4.50 (# 1583:20 Double Ambig) &rst ixpk= 1583, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.39, r4= 8.89, igr1= 883, 884, 885, 887, 888, 889, 771, igr2=1139,1140,1139,1140,1139,1140, &end # # 76 ILE HA 0 AMB 20-1:1584 4.50 (# 1584:20 Single Ambig) &rst ixpk= 1584, nxpk= 20, iat=1131, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2=1139,1140,1139,1140, &end # # 0 AMB 20-3:1586 0 AMB 20-1:1586 4.50 (# 1586:20 Double Ambig) &rst ixpk= 1586, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1=1049,1131, igr2=1057,1058,1057,1058,1139,1140,1139,1140, &end # # 71 LYS HA 0 AMB 20-1:1587 4.50 (# 1587:20 Single Ambig) &rst ixpk= 1587, nxpk= 20, iat=1049, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2=1057,1058,1057,1058, &end # # 37 ILE QD1 0 AMB 20-1:1591 2.80 (# 1591:20 Single Ambig) &rst ixpk= 1591, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 543, 544, 545, igr2= 540, 541, 540, 541, &end # # 37 ILE HA 0 AMB 20-1:1593 3.50 (# 1593:20 Single Ambig) &rst ixpk= 1593, nxpk= 20, iat= 532, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr2= 540, 541, 540, 541, &end # # 37 ILE QG2 0 AMB 20-1:1594 3.50 (# 1594:20 Single Ambig) &rst ixpk= 1594, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 536, 537, 538, igr2= 540, 541, 540, 541, &end # # 40 VAL MGX 0 AMB 20-1:1596 2.80 (# 1596:20 Single Ambig) &rst ixpk= 1596, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1= 581, 582, 583, 585, 586, 587, igr2= 540, 541, 540, 541, &end # # 0 AMB 20-3:1597 0 AMB 20-1:1597 5.50 (# 1597:20 Double Ambig) &rst ixpk= 1597, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 689, 720, igr2= 540, 541, 540, 541, 540, 541, &end # # 48 ILE HB 0 AMB 20-1:1603 7.00 (# 1603:20 Single Ambig) &rst ixpk= 1603, nxpk= 20, iat= 703, -1, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32, igr2= 540, 541, 540, 541, &end # # 72 ILE HA 72 ILE HG1+ 5.50 (# 1605:20 Unique 2.57, 3.02 A) &rst ixpk= 1605, nxpk= 20, iat=1071, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1079,1080, &end # # 0 AMB 20-3:1607 0 AMB 20-1:1607 2.80 (# 1607:20 Double Ambig) &rst ixpk= 1607, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.34, r4= 5.84, igr1= 966, 967, 968, 970, 971, 972, 966, 967, 968, 970, 971, 972, igr2=1079,1080,1079,1080, &end # # 72 ILE QD1 72 ILE HG1+ 3.50 (# 1608:20 Unique 2.20, 2.62 A) &rst ixpk= 1608, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1082,1083,1084, igr2=1079,1080, &end # # 72 ILE HA 72 ILE HG1- 5.50 (# 1611:20 Unique 2.57, 3.02 A) &rst ixpk= 1611, nxpk= 20, iat=1071, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1079,1080, &end # # 0 AMB 20-3:1612 72 ILE HG1- 2.80 (# 1612:20 Single Ambig) &rst ixpk= 1612, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1= 966, 967, 968, 970, 971, 972, 966, 967, 968, 970, 971, 972, igr2=1079,1080, &end # # 72 ILE QD1 72 ILE HG1- 3.50 (# 1613:20 Unique 2.20, 2.62 A) &rst ixpk= 1613, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1082,1083,1084, igr2=1079,1080, &end # # 0 AMB 20-3:1623 24 PHE HA 4.50 (# 1623:20 Single Ambig) &rst ixpk= 1623, nxpk= 20, iat= -1, 335, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 497, 228, &end # # 0 AMB 20-3:1624 73 SER HA 5.50 (# 1624:20 Single Ambig) &rst ixpk= 1624, nxpk= 20, iat= -1,1090, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1069,1118, &end # # 24 PHE HD 24 PHE HA 4.50 (# 1625:20 Unique 2.52, 3.36 A) &rst ixpk= 1625, nxpk= 20, iat= -1, 335, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 341, 349, &end # # 34 LEU HA 24 PHE HA 3.50 (# 1626:20 Unique 2.49, 2.83 A) &rst ixpk= 1626, nxpk= 20, iat= 480, 335, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 34 LEU HN 73 SER HA 4.50 (# 1627:20 Unique 3.11, 4.01 A) &rst ixpk= 1627, nxpk= 20, iat= 478,1090, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 74 LEU HN 73 SER HA 3.50 (# 1628:20 Unique 2.14, 2.15 A) &rst ixpk= 1628, nxpk= 20, iat=1099,1090, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 76 ILE HN 75 SER HA 4.50 (# 1629:20 Unique 2.14, 2.15 A) &rst ixpk= 1629, nxpk= 20, iat=1129,1120, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 20-3:1630 60 VAL HA 3.50 (# 1630:20 Single Ambig) &rst ixpk= 1630, nxpk= 20, iat= -1, 879, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 893, 877, &end # # 58 VAL HN 57 GLU HA 2.80 (# 1631:20 Unique 2.15, 2.15 A) &rst ixpk= 1631, nxpk= 20, iat= 844, 831, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 57 GLU HN 57 GLU HA 4.50 (# 1632:20 Unique 2.86, 2.86 A) &rst ixpk= 1632, nxpk= 20, iat= 829, 831, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 15 VAL HN 57 GLU HA 4.50 (# 1633:20 Unique 3.34, 3.57 A) &rst ixpk= 1633, nxpk= 20, iat= 212, 831, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 13 GLY HN 59 GLN HA 4.50 (# 1637:20 Unique 2.96, 3.47 A) &rst ixpk= 1637, nxpk= 20, iat= 183, 862, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 60 VAL HN 59 GLN HA 3.50 (# 1638:20 Unique 2.14, 2.22 A) &rst ixpk= 1638, nxpk= 20, iat= 877, 862, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 59 GLN HN 59 GLN HA 5.50 (# 1639:20 Unique 2.76, 2.90 A) &rst ixpk= 1639, nxpk= 20, iat= 860, 862, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 20-3:1640 32 GLN HA 2.80 (# 1640:20 Single Ambig) &rst ixpk= 1640, nxpk= 20, iat= -1, 456, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 471, 454, &end # # 27 LEU HN 32 GLN HA 4.50 (# 1641:20 Unique 2.38, 3.02 A) &rst ixpk= 1641, nxpk= 20, iat= 379, 456, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 15 VAL HN 14 LYS HA 3.50 (# 1642:20 Unique 2.14, 2.20 A) &rst ixpk= 1642, nxpk= 20, iat= 212, 192, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 14 LYS HN 14 LYS HA 4.50 (# 1643:20 Unique 2.90, 2.93 A) &rst ixpk= 1643, nxpk= 20, iat= 190, 192, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 57 GLU HA 14 LYS HA 3.50 (# 1644:20 Unique 1.99, 2.17 A) &rst ixpk= 1644, nxpk= 20, iat= 831, 192, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 11 TYR HN 61 LYS HA 4.50 (# 1645:20 Unique 2.00, 2.89 A) &rst ixpk= 1645, nxpk= 20, iat= 148, 895, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 62 VAL HN 61 LYS HA 4.50 (# 1646:20 Unique 2.14, 2.25 A) &rst ixpk= 1646, nxpk= 20, iat= 915, 895, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 10 VAL HA 61 LYS HA 3.50 (# 1648:20 Unique 1.97, 2.36 A) &rst ixpk= 1648, nxpk= 20, iat= 134, 895, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 35 VAL HN 34 LEU HA 3.50 (# 1649:20 Unique 2.16, 2.20 A) &rst ixpk= 1649, nxpk= 20, iat= 497, 480, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 24 PHE HA 34 LEU HA 4.50 (# 1650:20 Unique 2.49, 2.83 A) &rst ixpk= 1650, nxpk= 20, iat= 335, 480, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 63 LEU HN 74 LEU HA 5.50 (# 1651:20 Unique 2.85, 3.13 A) &rst ixpk= 1651, nxpk= 20, iat= 931,1101, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 75 SER HN 74 LEU HA 4.50 (# 1652:20 Unique 2.19, 2.29 A) &rst ixpk= 1652, nxpk= 20, iat=1118,1101, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 67 GLU HN 66 ASP HA 4.50 (# 1654:20 Unique 2.14, 2.16 A) &rst ixpk= 1654, nxpk= 20, iat= 988, 978, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 24 PHE HN 23 ALA HA 3.50 (# 1656:20 Unique 2.16, 2.30 A) &rst ixpk= 1656, nxpk= 20, iat= 333, 325, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-3:1657 23 ALA HA 4.50 (# 1657:20 Single Ambig) &rst ixpk= 1657, nxpk= 20, iat= -1, 325, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 268, 323, &end # # 18 LEU HA 23 ALA HA 3.50 (# 1659:20 Unique 2.00, 2.28 A) &rst ixpk= 1659, nxpk= 20, iat= 251, 325, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 13 GLY HN 12 THR HA 3.50 (# 1667:20 Unique 2.15, 2.20 A) &rst ixpk= 1667, nxpk= 20, iat= 183, 171, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 60 VAL HN 12 THR HA 4.50 (# 1668:20 Unique 2.73, 3.87 A) &rst ixpk= 1668, nxpk= 20, iat= 877, 171, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 10 VAL HN 10 VAL HA 5.50 (# 1671:20 Unique 2.89, 2.93 A) &rst ixpk= 1671, nxpk= 20, iat= 132, 134, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 11 TYR HN 10 VAL HA 3.50 (# 1672:20 Unique 2.14, 2.17 A) &rst ixpk= 1672, nxpk= 20, iat= 148, 134, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 62 VAL HN 10 VAL HA 4.50 (# 1673:20 Unique 3.19, 3.87 A) &rst ixpk= 1673, nxpk= 20, iat= 915, 134, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 34 LEU HA 35 VAL HA 5.50 (# 1677:20 Unique 4.38, 4.40 A) &rst ixpk= 1677, nxpk= 20, iat= 480, 499, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 35 VAL HN 35 VAL HA 4.50 (# 1678:20 Unique 2.94, 2.95 A) &rst ixpk= 1678, nxpk= 20, iat= 497, 499, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 36 HIS HN 0 AMB 20-1:1679 3.50 (# 1679:20 Single Ambig) &rst ixpk= 1679, nxpk= 20, iat= 513, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 499, 515, &end # # 0 AMB 20-3:1680 0 AMB 20-1:1680 4.50 (# 1680:20 Double Ambig) &rst ixpk= 1680, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1099, 560, 323, igr2= 499, 515, &end # # 37 ILE HN 36 HIS HA 3.50 (# 1681:20 Unique 2.17, 2.25 A) &rst ixpk= 1681, nxpk= 20, iat= 530, 515, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 29 GLU HN 29 GLU HA 4.50 (# 1683:20 Unique 2.27, 2.28 A) &rst ixpk= 1683, nxpk= 20, iat= 410, 412, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 68 GLU HN 67 GLU HA 4.50 (# 1684:20 Unique 3.42, 3.46 A) &rst ixpk= 1684, nxpk= 20, iat=1003, 990, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 42 HIS HN 41 THR HA 4.50 (# 1685:20 Unique 2.17, 2.36 A) &rst ixpk= 1685, nxpk= 20, iat= 605, 593, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 41 THR HN 41 THR HA 4.50 (# 1686:20 Unique 2.87, 2.91 A) &rst ixpk= 1686, nxpk= 20, iat= 591, 593, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 69 LYS HN 68 GLU HA 4.50 (# 1687:20 Unique 3.52, 3.56 A) &rst ixpk= 1687, nxpk= 20, iat=1018,1005, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 68 GLU HN 68 GLU HA 4.50 (# 1688:20 Unique 2.77, 2.85 A) &rst ixpk= 1688, nxpk= 20, iat=1003,1005, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 67 GLU HN 67 GLU HA 4.50 (# 1689:20 Unique 2.84, 2.88 A) &rst ixpk= 1689, nxpk= 20, iat= 988, 990, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 70 GLY HN 67 GLU HA 4.50 (# 1690:20 Unique 3.28, 3.70 A) &rst ixpk= 1690, nxpk= 20, iat=1040, 990, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 20-3:1691 77 ARG HA 4.50 (# 1691:20 Single Ambig) &rst ixpk= 1691, nxpk= 20, iat= -1,1150, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1148, 605, &end # # 118 TRP HD1 118 TRP HA 5.50 (# 1693:20 Unique 2.63, 4.03 A) &rst ixpk= 1693, nxpk= 20, iat=1797,1791, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 20-3:1694 0 AMB 20-1:1694 4.50 (# 1694:20 Double Ambig) &rst ixpk= 1694, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1625,1633,1808, igr2=1619,1791, &end # # 119 ILE HN 118 TRP HA 4.50 (# 1695:20 Unique 2.14, 2.33 A) &rst ixpk= 1695, nxpk= 20, iat=1813,1791, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 45 VAL HN 44 PHE HA 2.80 (# 1698:20 Unique 2.14, 2.16 A) &rst ixpk= 1698, nxpk= 20, iat= 649, 631, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 44 PHE HD 44 PHE HA 4.50 (# 1699:20 Unique 2.07, 3.58 A) &rst ixpk= 1699, nxpk= 20, iat= -1, 631, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 637, 645, &end # # 108 PHE HD 108 PHE HA 5.50 (# 1700:20 Unique 2.17, 3.63 A) &rst ixpk= 1700, nxpk= 20, iat= -1,1619, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1625,1633, &end # # 43 GLY HN 42 HIS HA 4.50 (# 1702:20 Unique 2.28, 3.34 A) &rst ixpk= 1702, nxpk= 20, iat= 622, 607, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 118 TRP HN 117 GLU HA 4.50 (# 1704:20 Unique 2.14, 2.48 A) &rst ixpk= 1704, nxpk= 20, iat=1789,1776, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 50 GLU HN 50 GLU HA 4.50 (# 1709:20 Unique 2.77, 2.84 A) &rst ixpk= 1709, nxpk= 20, iat= 732, 734, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 51 HIS HN 50 GLU HA 5.50 (# 1710:20 Unique 3.43, 3.46 A) &rst ixpk= 1710, nxpk= 20, iat= 747, 734, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 52 LEU HN 51 HIS HA 4.50 (# 1711:20 Unique 3.46, 3.54 A) &rst ixpk= 1711, nxpk= 20, iat= 764, 749, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 5 PHE HN 5 PHE HA 4.50 (# 1712:20 Unique 2.28, 2.81 A) &rst ixpk= 1712, nxpk= 20, iat= 63, 65, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 6 GLU HN 5 PHE HA 3.50 (# 1714:20 Unique 2.14, 2.30 A) &rst ixpk= 1714, nxpk= 20, iat= 83, 65, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 5 PHE HD 5 PHE HA 4.50 (# 1715:20 Unique 2.02, 3.44 A) &rst ixpk= 1715, nxpk= 20, iat= -1, 65, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 71, 79, &end # # 4 LYS HN 4 LYS HA 4.50 (# 1716:20 Unique 2.86, 2.93 A) &rst ixpk= 1716, nxpk= 20, iat= 41, 43, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 5 PHE HN 4 LYS HA 3.50 (# 1717:20 Unique 3.09, 3.40 A) &rst ixpk= 1717, nxpk= 20, iat= 63, 43, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-3:1718 0 AMB 20-1:1718 3.50 (# 1718:20 Double Ambig) &rst ixpk= 1718, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1=1544,1935,1450,1913, igr2=1531,1915,1430, &end # # 112 LYS HN 112 LYS HA 4.50 (# 1720:20 Unique 2.28, 2.86 A) &rst ixpk= 1720, nxpk= 20, iat=1684,1686, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 84 GLU HN 84 GLU HA 4.50 (# 1721:20 Unique 2.27, 2.84 A) &rst ixpk= 1721, nxpk= 20, iat=1247,1249, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 85 LYS HN 84 GLU HA 4.50 (# 1722:20 Unique 2.16, 2.49 A) &rst ixpk= 1722, nxpk= 20, iat=1262,1249, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 130 LYS HN 129 LYS HA 4.50 (# 1723:20 Unique 2.14, 2.22 A) &rst ixpk= 1723, nxpk= 20, iat=2007,1987, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 87 GLU HN 86 LYS HA 4.50 (# 1724:20 Unique 2.14, 2.19 A) &rst ixpk= 1724, nxpk= 20, iat=1306,1286, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 115 LEU HN 114 LYS HA 3.50 (# 1725:20 Unique 2.14, 2.28 A) &rst ixpk= 1725, nxpk= 20, iat=1740,1720, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 114 LYS HN 114 LYS HA 4.50 (# 1726:20 Unique 2.77, 2.91 A) &rst ixpk= 1726, nxpk= 20, iat=1718,1720, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 30 GLU HN 30 GLU HA 4.50 (# 1727:20 Unique 2.91, 2.93 A) &rst ixpk= 1727, nxpk= 20, iat= 425, 427, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 31 THR HN 30 GLU HA 4.50 (# 1728:20 Unique 3.53, 3.54 A) &rst ixpk= 1728, nxpk= 20, iat= 440, 427, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 20-3:1729 0 AMB 20-1:1729 3.50 (# 1729:20 Double Ambig) &rst ixpk= 1729, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1392,1284,1262, igr2=1370,1264, &end # # 63 LEU HN 63 LEU HA 7.00 (# 1730:20 Unique 2.82, 2.92 A) &rst ixpk= 1730, nxpk= 20, iat= 931, 933, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 69 LYS HN 69 LYS HA 4.50 (# 1731:20 Unique 2.83, 2.89 A) &rst ixpk= 1731, nxpk= 20, iat=1018,1020, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 70 GLY HN 69 LYS HA 4.50 (# 1732:20 Unique 3.46, 3.50 A) &rst ixpk= 1732, nxpk= 20, iat=1040,1020, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 27 LEU HN 27 LEU HA 4.50 (# 1734:20 Unique 2.88, 2.92 A) &rst ixpk= 1734, nxpk= 20, iat= 379, 381, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 56 ASP HN 56 ASP HA 4.50 (# 1736:20 Unique 2.94, 2.95 A) &rst ixpk= 1736, nxpk= 20, iat= 817, 819, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 57 GLU HN 56 ASP HA 2.80 (# 1738:20 Unique 2.18, 2.24 A) &rst ixpk= 1738, nxpk= 20, iat= 829, 819, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 112 LYS HN 111 LEU HA 5.50 (# 1739:20 Unique 2.14, 2.42 A) &rst ixpk= 1739, nxpk= 20, iat=1684,1667, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 128 ILE HN 127 LEU HA 4.50 (# 1741:20 Unique 2.14, 2.24 A) &rst ixpk= 1741, nxpk= 20, iat=1966,1949, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 21 TYR HN 21 TYR HA 4.50 (# 1742:20 Unique 2.79, 2.91 A) &rst ixpk= 1742, nxpk= 20, iat= 295, 297, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 21 TYR HD 21 TYR HA 4.50 (# 1743:20 Unique 2.50, 3.61 A) &rst ixpk= 1743, nxpk= 20, iat= -1, 297, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 303, 312, &end # # 114 LYS HN 113 ASP HA 4.50 (# 1744:20 Unique 2.14, 2.42 A) &rst ixpk= 1744, nxpk= 20, iat=1718,1708, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 80 GLN HN 80 GLN HA 4.50 (# 1745:20 Unique 2.83, 2.92 A) &rst ixpk= 1745, nxpk= 20, iat=1196,1198, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 81 ALA HN 80 GLN HA 3.50 (# 1746:20 Unique 2.17, 2.49 A) &rst ixpk= 1746, nxpk= 20, iat=1213,1198, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 40 VAL HN 39 GLU HA 5.50 (# 1747:20 Unique 2.85, 3.21 A) &rst ixpk= 1747, nxpk= 20, iat= 575, 562, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 127 LEU HN 126 ASP HA 5.50 (# 1751:20 Unique 2.14, 2.40 A) &rst ixpk= 1751, nxpk= 20, iat=1947,1937, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 28 ASP HN 28 ASP HA 4.50 (# 1755:20 Unique 2.94, 2.94 A) &rst ixpk= 1755, nxpk= 20, iat= 398, 400, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 29 GLU HN 28 ASP HA 4.50 (# 1756:20 Unique 2.76, 2.89 A) &rst ixpk= 1756, nxpk= 20, iat= 410, 400, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 20-3:1757 78 ALA HA 4.50 (# 1757:20 Single Ambig) &rst ixpk= 1757, nxpk= 20, iat= -1,1174, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1172,1223, &end # # 19 GLN HN 19 GLN HA 4.50 (# 1758:20 Unique 2.86, 2.92 A) &rst ixpk= 1758, nxpk= 20, iat= 268, 270, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 20 ALA HN 19 GLN HA 4.50 (# 1759:20 Unique 2.28, 2.58 A) &rst ixpk= 1759, nxpk= 20, iat= 285, 270, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 64 ALA HN 64 ALA HA 4.50 (# 1760:20 Unique 2.80, 2.88 A) &rst ixpk= 1760, nxpk= 20, iat= 950, 952, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 65 VAL HN 64 ALA HA 2.80 (# 1761:20 Unique 2.17, 2.26 A) &rst ixpk= 1761, nxpk= 20, iat= 960, 952, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 20-3:1762 0 AMB 20-1:1762 3.50 (# 1762:20 Double Ambig) &rst ixpk= 1762, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1=1223,1470,1460,1450, igr2=1215,1462,1452, &end # # 4 LYS HN 3 ALA HA 3.50 (# 1763:20 Unique 2.14, 2.26 A) &rst ixpk= 1763, nxpk= 20, iat= 41, 33, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 70 GLY HN 70 GLY HA+ 3.50 (# 1765:20 Unique 2.30, 2.63 A) &rst ixpk= 1765, nxpk= 20, iat=1040, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1042,1043, &end # # 71 LYS HN 70 GLY HA+ 4.50 (# 1766:20 Unique 2.55, 3.18 A) &rst ixpk= 1766, nxpk= 20, iat=1047, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1042,1043, &end # # 70 GLY HN 70 GLY HA- 4.50 (# 1767:20 Unique 2.30, 2.63 A) &rst ixpk= 1767, nxpk= 20, iat=1040, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1042,1043, &end # # 23 ALA HN 22 GLY HA+ 4.50 (# 1769:20 Unique 2.16, 2.58 A) &rst ixpk= 1769, nxpk= 20, iat= 323, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 318, 319, &end # # 17 GLY HN 17 GLY HA+ 4.50 (# 1770:20 Unique 2.62, 2.80 A) &rst ixpk= 1770, nxpk= 20, iat= 242, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 244, 245, &end # # 22 GLY HN 22 GLY HA- 4.50 (# 1771:20 Unique 2.48, 2.79 A) &rst ixpk= 1771, nxpk= 20, iat= 316, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 318, 319, &end # # 23 ALA HN 22 GLY HA- 4.50 (# 1772:20 Unique 2.16, 2.58 A) &rst ixpk= 1772, nxpk= 20, iat= 323, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 318, 319, &end # # 18 LEU HN 17 GLY HA+ 3.50 (# 1773:20 Unique 2.14, 2.64 A) &rst ixpk= 1773, nxpk= 20, iat= 249, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 244, 245, &end # # 17 GLY HN 17 GLY HA- 4.50 (# 1774:20 Unique 2.62, 2.80 A) &rst ixpk= 1774, nxpk= 20, iat= 242, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 244, 245, &end # # 18 LEU HN 17 GLY HA- 4.50 (# 1775:20 Unique 2.14, 2.64 A) &rst ixpk= 1775, nxpk= 20, iat= 249, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 244, 245, &end # # 8 GLY HN 8 GLY HA+ 4.50 (# 1776:20 Unique 2.33, 2.66 A) &rst ixpk= 1776, nxpk= 20, iat= 114, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 116, 117, &end # # 8 GLY HN 8 GLY HA+ 4.50 (# 1777:20 Unique 2.33, 2.66 A) &rst ixpk= 1777, nxpk= 20, iat= 114, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 116, 117, &end # # 8 GLY HN 8 GLY HA- 4.50 (# 1778:20 Unique 2.33, 2.66 A) &rst ixpk= 1778, nxpk= 20, iat= 114, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 116, 117, &end # # 55 GLY HN 55 GLY HA+ 4.50 (# 1779:20 Unique 2.29, 2.59 A) &rst ixpk= 1779, nxpk= 20, iat= 810, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 812, 813, &end # # 56 ASP HN 55 GLY HA+ 7.00 (# 1780:20 Unique 2.95, 3.25 A) &rst ixpk= 1780, nxpk= 20, iat= 817, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr2= 812, 813, &end # # 55 GLY HN 55 GLY HA- 4.50 (# 1781:20 Unique 2.29, 2.59 A) &rst ixpk= 1781, nxpk= 20, iat= 810, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 812, 813, &end # # 34 LEU HN 33 GLY HA- 4.50 (# 1782:20 Unique 2.33, 2.57 A) &rst ixpk= 1782, nxpk= 20, iat= 478, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 473, 474, &end # # 34 LEU HA 33 GLY HA- 4.50 (# 1783:20 Unique 4.33, 4.44 A) &rst ixpk= 1783, nxpk= 20, iat= 480, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 473, 474, &end # # 0 AMB 20-3:1784 33 GLY HA- 4.50 (# 1784:20 Single Ambig) &rst ixpk= 1784, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 471,1069, igr2= 473, 474, &end # # 0 AMB 20-3:1786 0 AMB 20-1:1786 3.50 (# 1786:20 Double Ambig) &rst ixpk= 1786, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 629, 622, igr2= 624, 625, 624, 625, 624, 625, &end # # 13 GLY HN 13 GLY HA- 4.50 (# 1787:20 Unique 2.51, 2.78 A) &rst ixpk= 1787, nxpk= 20, iat= 183, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 185, 186, &end # # 14 LYS HN 13 GLY HA- 4.50 (# 1788:20 Unique 2.14, 2.59 A) &rst ixpk= 1788, nxpk= 20, iat= 190, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 185, 186, &end # # 13 GLY HN 13 GLY HA- 4.50 (# 1789:20 Unique 2.51, 2.78 A) &rst ixpk= 1789, nxpk= 20, iat= 183, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 185, 186, &end # # 12 THR HN 11 TYR HB+ 4.50 (# 1790:20 Unique 2.12, 3.33 A) &rst ixpk= 1790, nxpk= 20, iat= 169, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 152, 153, &end # # 11 TYR HD 11 TYR HB+ 3.50 (# 1791:20 Unique 2.30, 3.05 A) &rst ixpk= 1791, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 156, 165, igr2= 152, 153, &end # # 11 TYR HN 11 TYR HB+ 4.50 (# 1792:20 Unique 2.07, 2.98 A) &rst ixpk= 1792, nxpk= 20, iat= 148, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 152, 153, &end # # 45 VAL HN 44 PHE HB- 7.00 (# 1793:20 Unique 3.02, 3.91 A) &rst ixpk= 1793, nxpk= 20, iat= 649, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr2= 633, 634, &end # # 29 GLU HN 28 ASP HB+ 4.50 (# 1794:20 Unique 4.07, 4.29 A) &rst ixpk= 1794, nxpk= 20, iat= 410, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 402, 403, &end # # 29 GLU HN 28 ASP HB- 4.50 (# 1795:20 Unique 4.07, 4.29 A) &rst ixpk= 1795, nxpk= 20, iat= 410, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 402, 403, &end # # 44 PHE HD 44 PHE HB- 4.50 (# 1796:20 Unique 2.28, 3.04 A) &rst ixpk= 1796, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 637, 645, igr2= 633, 634, &end # # 44 PHE HN 44 PHE HB- 7.00 (# 1797:20 Unique 2.32, 3.05 A) &rst ixpk= 1797, nxpk= 20, iat= 629, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr2= 633, 634, &end # # 21 TYR HD 21 TYR HB+ 3.50 (# 1798:20 Unique 2.30, 3.05 A) &rst ixpk= 1798, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 303, 312, igr2= 299, 300, &end # # 0 AMB 20-3:1799 12 THR HB 4.50 (# 1799:20 Single Ambig) &rst ixpk= 1799, nxpk= 20, iat= -1, 173, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 171, 862, &end # # 12 THR HN 12 THR HB 3.50 (# 1800:20 Unique 2.66, 2.83 A) &rst ixpk= 1800, nxpk= 20, iat= 169, 173, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 31 THR HN 31 THR HB 4.50 (# 1802:20 Unique 2.47, 2.66 A) &rst ixpk= 1802, nxpk= 20, iat= 440, 444, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 28 ASP HN 31 THR HB 4.50 (# 1803:20 Unique 3.52, 4.12 A) &rst ixpk= 1803, nxpk= 20, iat= 398, 444, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 20-3:1804 31 THR HB 7.00 (# 1804:20 Single Ambig) &rst ixpk= 1804, nxpk= 20, iat= -1, 444, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32, igr1= 71, 79, 341, 349, &end # # 0 AMB 20-3:1805 40 VAL HA 4.50 (# 1805:20 Single Ambig) &rst ixpk= 1805, nxpk= 20, iat= -1, 577, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1129, 575, &end # # 55 GLY HN 54 VAL HA 3.50 (# 1806:20 Unique 2.17, 2.23 A) &rst ixpk= 1806, nxpk= 20, iat= 810, 796, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 54 VAL HN 54 VAL HA 4.50 (# 1807:20 Unique 2.80, 2.84 A) &rst ixpk= 1807, nxpk= 20, iat= 794, 796, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 56 ASP HN 54 VAL HA 7.00 (# 1808:20 Unique 3.24, 3.35 A) &rst ixpk= 1808, nxpk= 20, iat= 817, 796, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 5 PHE HD 9 SER HB+ 3.50 (# 1809:20 Unique 2.28, 4.64 A) &rst ixpk= 1809, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 71, 79, igr2= 125, 126, &end # # 15 VAL HN 53 SER HB+ 7.00 (# 1811:20 Unique 6.09, 7.31 A) &rst ixpk= 1811, nxpk= 20, iat= 212, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr2= 787, 788, &end # # 54 VAL HN 53 SER HB+ 4.50 (# 1813:20 Unique 2.88, 3.81 A) &rst ixpk= 1813, nxpk= 20, iat= 794, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 787, 788, &end # # 53 SER HN 53 SER HB+ 4.50 (# 1814:20 Unique 2.34, 3.09 A) &rst ixpk= 1814, nxpk= 20, iat= 783, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 787, 788, &end # # 9 SER HN 9 SER HB- 4.50 (# 1815:20 Unique 2.41, 3.15 A) &rst ixpk= 1815, nxpk= 20, iat= 121, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 125, 126, &end # # 5 PHE HD 9 SER HB- 4.50 (# 1816:20 Unique 2.28, 4.64 A) &rst ixpk= 1816, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 71, 79, igr2= 125, 126, &end # # 54 VAL HN 53 SER HB- 4.50 (# 1817:20 Unique 2.88, 3.81 A) &rst ixpk= 1817, nxpk= 20, iat= 794, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 787, 788, &end # # 53 SER HN 53 SER HB- 4.50 (# 1818:20 Unique 2.34, 3.09 A) &rst ixpk= 1818, nxpk= 20, iat= 783, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 787, 788, &end # # 0 AMB 20-3:1819 51 HIS HB- 5.50 (# 1819:20 Single Ambig) &rst ixpk= 1819, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 764, 747, igr2= 751, 752, &end # # 9 SER HN 7 VAL HA 4.50 (# 1820:20 Unique 3.19, 3.38 A) &rst ixpk= 1820, nxpk= 20, iat= 121, 100, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 7 VAL HN 7 VAL HA 4.50 (# 1822:20 Unique 2.75, 2.82 A) &rst ixpk= 1822, nxpk= 20, iat= 98, 100, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 75 SER HA 75 SER HB+ 4.50 (# 1823:20 Unique 2.29, 2.66 A) &rst ixpk= 1823, nxpk= 20, iat=1120, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1122,1123, &end # # 75 SER HA 75 SER HB- 5.50 (# 1824:20 Unique 2.29, 2.66 A) &rst ixpk= 1824, nxpk= 20, iat=1120, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1122,1123, &end # # 75 SER HN 75 SER HB- 5.50 (# 1825:20 Unique 2.42, 3.24 A) &rst ixpk= 1825, nxpk= 20, iat=1118, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1122,1123, &end # # 73 SER HN 73 SER HB+ 4.50 (# 1826:20 Unique 2.38, 3.14 A) &rst ixpk= 1826, nxpk= 20, iat=1088, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1092,1093, &end # # 74 LEU HN 73 SER HB+ 4.50 (# 1827:20 Unique 3.03, 3.96 A) &rst ixpk= 1827, nxpk= 20, iat=1099, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1092,1093, &end # # 64 ALA HN 73 SER HB+ 4.50 (# 1828:20 Unique 2.92, 4.51 A) &rst ixpk= 1828, nxpk= 20, iat= 950, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1092,1093, &end # # 73 SER HA 73 SER HB+ 3.50 (# 1829:20 Unique 2.27, 2.67 A) &rst ixpk= 1829, nxpk= 20, iat=1090, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1092,1093, &end # # 64 ALA HN 73 SER HB- 4.50 (# 1831:20 Unique 2.92, 4.51 A) &rst ixpk= 1831, nxpk= 20, iat= 950, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1092,1093, &end # # 73 SER HA 73 SER HB- 4.50 (# 1832:20 Unique 2.27, 2.67 A) &rst ixpk= 1832, nxpk= 20, iat=1090, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1092,1093, &end # # 73 SER HN 73 SER HB- 4.50 (# 1833:20 Unique 2.38, 3.14 A) &rst ixpk= 1833, nxpk= 20, iat=1088, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1092,1093, &end # # 36 HIS HN 36 HIS HB+ 4.50 (# 1834:20 Unique 2.10, 2.75 A) &rst ixpk= 1834, nxpk= 20, iat= 513, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 517, 518, &end # # 15 VAL HN 15 VAL HA 4.50 (# 1835:20 Unique 2.81, 2.82 A) &rst ixpk= 1835, nxpk= 20, iat= 212, 214, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 16 THR HN 15 VAL HA 3.50 (# 1836:20 Unique 2.14, 2.22 A) &rst ixpk= 1836, nxpk= 20, iat= 228, 214, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 38 SER HN 0 AMB 20-1:1837 4.50 (# 1837:20 Single Ambig) &rst ixpk= 1837, nxpk= 20, iat= 549, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2= 553, 554, 553, 554, &end # # 41 THR HN 0 AMB 20-1:1838 7.00 (# 1838:20 Single Ambig) &rst ixpk= 1838, nxpk= 20, iat= 591, -1, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32, igr2= 553, 554, 553, 554, &end # # 32 GLN HN 31 THR HA 3.50 (# 1840:20 Unique 2.15, 2.26 A) &rst ixpk= 1840, nxpk= 20, iat= 454, 442, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 31 THR HN 31 THR HA 4.50 (# 1841:20 Unique 2.89, 2.94 A) &rst ixpk= 1841, nxpk= 20, iat= 440, 442, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 91 ARG HN 90 PRO HA 4.50 (# 1842:20 Unique 2.16, 2.53 A) &rst ixpk= 1842, nxpk= 20, iat=1368,1364, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 84 GLU HN 83 PRO HA 4.50 (# 1843:20 Unique 2.15, 2.79 A) &rst ixpk= 1843, nxpk= 20, iat=1247,1243, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 63 LEU HN 62 VAL HA 4.50 (# 1844:20 Unique 2.14, 2.17 A) &rst ixpk= 1844, nxpk= 20, iat= 931, 917, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 74 LEU HA 62 VAL HA 4.50 (# 1845:20 Unique 2.24, 2.58 A) &rst ixpk= 1845, nxpk= 20, iat=1101, 917, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 111 LEU HN 110 THR HA 4.50 (# 1848:20 Unique 2.14, 2.57 A) &rst ixpk= 1848, nxpk= 20, iat=1665,1653, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 119 ILE HN 119 ILE HA 5.50 (# 1850:20 Unique 2.28, 2.75 A) &rst ixpk= 1850, nxpk= 20, iat=1813,1815, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 16 THR HN 16 THR HA 4.50 (# 1852:20 Unique 2.91, 2.94 A) &rst ixpk= 1852, nxpk= 20, iat= 228, 230, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 17 GLY HN 16 THR HA 7.00 (# 1853:20 Unique 3.47, 3.50 A) &rst ixpk= 1853, nxpk= 20, iat= 242, 230, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 73 SER HN 65 VAL HA 7.00 (# 1855:20 Unique 2.90, 3.35 A) &rst ixpk= 1855, nxpk= 20, iat=1088, 962, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 0 AMB 20-3:1856 65 VAL HA 2.80 (# 1856:20 Single Ambig) &rst ixpk= 1856, nxpk= 20, iat= -1, 962, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 976, 960, &end # # 118 TRP HN 0 AMB 20-1:1857 4.50 (# 1857:20 Single Ambig) &rst ixpk= 1857, nxpk= 20, iat=1789, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2=1793,1794,1793,1794, &end # # 73 SER HN 72 ILE HA 3.50 (# 1858:20 Unique 2.14, 2.16 A) &rst ixpk= 1858, nxpk= 20, iat=1088,1071, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 66 ASP HN 72 ILE HA 5.50 (# 1859:20 Unique 2.73, 3.46 A) &rst ixpk= 1859, nxpk= 20, iat= 976,1071, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 45 VAL HN 45 VAL HA 4.50 (# 1860:20 Unique 2.88, 2.94 A) &rst ixpk= 1860, nxpk= 20, iat= 649, 651, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 118 TRP HE3 0 AMB 20-1:1862 4.50 (# 1862:20 Single Ambig) &rst ixpk= 1862, nxpk= 20, iat=1808, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2=1793,1794,1793,1794, &end # # 118 TRP HD1 0 AMB 20-1:1863 4.50 (# 1863:20 Single Ambig) &rst ixpk= 1863, nxpk= 20, iat=1797, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2=1793,1794,1793,1794, &end # # 129 LYS HN 128 ILE HA 5.50 (# 1864:20 Unique 2.16, 2.22 A) &rst ixpk= 1864, nxpk= 20, iat=1985,1968, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 38 SER HN 38 SER HA 4.50 (# 1865:20 Unique 2.82, 2.87 A) &rst ixpk= 1865, nxpk= 20, iat= 549, 551, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 119 ILE HN 119 ILE HG1+ 7.00 (# 1866:20 Unique 2.26, 3.83 A) &rst ixpk= 1866, nxpk= 20, iat=1813, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr2=1823,1824, &end # # 27 LEU HN 27 LEU HG 5.50 (# 1870:20 Unique 2.19, 2.64 A) &rst ixpk= 1870, nxpk= 20, iat= 379, 386, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 54 VAL HN 18 LEU MDY 4.50 (# 1871:20 Unique 2.00, 4.56 A) &rst ixpk= 1871, nxpk= 20, iat= 794, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 258, 259, 260, 262, 263, 264, &end # # 49 ASN HN 18 LEU MDY 7.00 (# 1872:20 Unique 2.76, 5.52 A) &rst ixpk= 1872, nxpk= 20, iat= 718, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr2= 258, 259, 260, 262, 263, 264, &end # # 35 VAL HN 34 LEU MDX 4.50 (# 1873:20 Unique 1.95, 3.99 A) &rst ixpk= 1873, nxpk= 20, iat= 497, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 487, 488, 489, 491, 492, 493, &end # # 34 LEU HN 34 LEU MDX 4.50 (# 1874:20 Unique 4.71, 5.53 A) &rst ixpk= 1874, nxpk= 20, iat= 478, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 487, 488, 489, 491, 492, 493, &end # # 0 AMB 20-3:1875 34 LEU MDX 4.50 (# 1875:20 Single Ambig) &rst ixpk= 1875, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 280, 281, 316, igr2= 487, 488, 489, 491, 492, 493, &end # # 21 TYR HD 34 LEU MDX 4.50 (# 1876:20 Unique 3.47, 8.46 A) &rst ixpk= 1876, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 303, 312, igr2= 487, 488, 489, 491, 492, 493, &end # # 19 GLN HE2- 34 LEU MDX 4.50 (# 1877:20 Unique 4.72, 9.95 A) &rst ixpk= 1877, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 280, 281, igr2= 487, 488, 489, 491, 492, 493, &end # # 34 LEU HA 34 LEU MDX 3.50 (# 1878:20 Unique 2.10, 3.94 A) &rst ixpk= 1878, nxpk= 20, iat= 480, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 487, 488, 489, 491, 492, 493, &end # # 37 ILE HN 34 LEU MDX 4.50 (# 1879:20 Unique 4.88, 6.90 A) &rst ixpk= 1879, nxpk= 20, iat= 530, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 487, 488, 489, 491, 492, 493, &end # # 32 GLN HE2+ 34 LEU MDX 4.50 (# 1880:20 Unique 8.30,11.65 A) &rst ixpk= 1880, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 466, 467, igr2= 487, 488, 489, 491, 492, 493, &end # # 24 PHE HA 34 LEU MDX 4.50 (# 1881:20 Unique 2.34, 5.55 A) &rst ixpk= 1881, nxpk= 20, iat= 335, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 487, 488, 489, 491, 492, 493, &end # # 0 AMB 20-3:1882 74 LEU MDY 4.50 (# 1882:20 Single Ambig) &rst ixpk= 1882, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 353, 471, 893, igr2=1108,1109,1110,1112,1113,1114, &end # # 74 LEU HN 74 LEU MDY 7.00 (# 1883:20 Unique 2.93, 4.46 A) &rst ixpk= 1883, nxpk= 20, iat=1099, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr2=1108,1109,1110,1112,1113,1114, &end # # 34 LEU HN 74 LEU MDY 7.00 (# 1884:20 Unique 2.31, 4.45 A) &rst ixpk= 1884, nxpk= 20, iat= 478, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr2=1108,1109,1110,1112,1113,1114, &end # # 74 LEU HA 74 LEU MDY 5.50 (# 1885:20 Unique 2.24, 4.01 A) &rst ixpk= 1885, nxpk= 20, iat=1101, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2=1108,1109,1110,1112,1113,1114, &end # # 0 AMB 20-3:1886 74 LEU MDY 4.50 (# 1886:20 Single Ambig) &rst ixpk= 1886, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 480, 879, igr2=1108,1109,1110,1112,1113,1114, &end # # 63 LEU HN 63 LEU MDY 4.50 (# 1887:20 Unique 1.95, 3.87 A) &rst ixpk= 1887, nxpk= 20, iat= 931, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 940, 941, 942, 944, 945, 946, &end # # 23 ALA HN 34 LEU MDX 4.50 (# 1888:20 Unique 2.71, 5.94 A) &rst ixpk= 1888, nxpk= 20, iat= 323, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 487, 488, 489, 491, 492, 493, &end # # 64 ALA HN 63 LEU MDY 4.50 (# 1889:20 Unique 2.40, 4.59 A) &rst ixpk= 1889, nxpk= 20, iat= 950, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 940, 941, 942, 944, 945, 946, &end # # 74 LEU HA 63 LEU MDY 4.50 (# 1890:20 Unique 1.99, 4.71 A) &rst ixpk= 1890, nxpk= 20, iat=1101, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 940, 941, 942, 944, 945, 946, &end # # 75 SER HA 63 LEU MDY 4.50 (# 1891:20 Unique 3.41, 5.36 A) &rst ixpk= 1891, nxpk= 20, iat=1120, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 940, 941, 942, 944, 945, 946, &end # # 53 SER HN 18 LEU MDX 7.00 (# 1897:20 Unique 3.58, 5.55 A) &rst ixpk= 1897, nxpk= 20, iat= 783, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr2= 258, 259, 260, 262, 263, 264, &end # # 0 AMB 20-3:1898 18 LEU MDX 4.50 (# 1898:20 Single Ambig) &rst ixpk= 1898, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 249, 794, igr2= 258, 259, 260, 262, 263, 264, &end # # 19 GLN HN 18 LEU MDX 4.50 (# 1899:20 Unique 1.96, 5.14 A) &rst ixpk= 1899, nxpk= 20, iat= 268, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 258, 259, 260, 262, 263, 264, &end # # 0 AMB 20-3:1900 18 LEU MDX 4.50 (# 1900:20 Single Ambig) &rst ixpk= 1900, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 764, 242, igr2= 258, 259, 260, 262, 263, 264, &end # # 23 ALA HA 18 LEU MDX 3.50 (# 1901:20 Unique 2.47, 5.47 A) &rst ixpk= 1901, nxpk= 20, iat= 325, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 258, 259, 260, 262, 263, 264, &end # # 14 LYS HA 14 LYS HG+ 4.50 (# 1903:20 Unique 2.27, 2.95 A) &rst ixpk= 1903, nxpk= 20, iat= 192, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 197, 198, &end # # 57 GLU HA 14 LYS HG- 4.50 (# 1904:20 Unique 2.00, 3.09 A) &rst ixpk= 1904, nxpk= 20, iat= 831, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 197, 198, &end # # 33 GLY HN 27 LEU MDX 4.50 (# 1909:20 Unique 2.67, 5.14 A) &rst ixpk= 1909, nxpk= 20, iat= 471, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 388, 389, 390, 392, 393, 394, &end # # 27 LEU HN 27 LEU MDX 4.50 (# 1910:20 Unique 3.02, 4.52 A) &rst ixpk= 1910, nxpk= 20, iat= 379, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 388, 389, 390, 392, 393, 394, &end # # 14 LYS HA 14 LYS HG- 4.50 (# 1913:20 Unique 2.27, 2.95 A) &rst ixpk= 1913, nxpk= 20, iat= 192, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 197, 198, &end # # 0 AMB 20-3:1915 74 LEU MDX 5.50 (# 1915:20 Single Ambig) &rst ixpk= 1915, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40, igr1=1090, 895, 335, igr2=1108,1109,1110,1112,1113,1114, &end # # 5 PHE HD 27 LEU MDX 5.50 (# 1916:20 Unique 4.31, 8.34 A) &rst ixpk= 1916, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 71, 79, igr2= 388, 389, 390, 392, 393, 394, &end # # 32 GLN HA 27 LEU MDX 5.50 (# 1917:20 Unique 3.64, 5.50 A) &rst ixpk= 1917, nxpk= 20, iat= 456, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 388, 389, 390, 392, 393, 394, &end # # 11 TYR HD 27 LEU MDX 5.50 (# 1918:20 Unique 2.00, 4.80 A) &rst ixpk= 1918, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 156, 165, igr2= 388, 389, 390, 392, 393, 394, &end # # 40 VAL HN 40 VAL MGX 3.50 (# 1923:20 Unique 2.26, 3.93 A) &rst ixpk= 1923, nxpk= 20, iat= 575, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 581, 582, 583, 585, 586, 587, &end # # 0 AMB 20-3:1925 74 LEU MDX 4.50 (# 1925:20 Single Ambig) &rst ixpk= 1925, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 353, 471,1118, igr2=1108,1109,1110,1112,1113,1114, &end # # 74 LEU HN 74 LEU MDX 5.50 (# 1926:20 Unique 2.93, 4.46 A) &rst ixpk= 1926, nxpk= 20, iat=1099, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2=1108,1109,1110,1112,1113,1114, &end # # 0 AMB 20-3:1927 74 LEU MDX 4.50 (# 1927:20 Single Ambig) &rst ixpk= 1927, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 480, 879, igr2=1108,1109,1110,1112,1113,1114, &end # # 63 LEU HN 74 LEU MDX 4.50 (# 1928:20 Unique 3.39, 6.06 A) &rst ixpk= 1928, nxpk= 20, iat= 931, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2=1108,1109,1110,1112,1113,1114, &end # # 74 LEU HA 74 LEU MDX 3.50 (# 1929:20 Unique 2.24, 4.01 A) &rst ixpk= 1929, nxpk= 20, iat=1101, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2=1108,1109,1110,1112,1113,1114, &end # # 60 VAL HN 60 VAL MGY 4.50 (# 1930:20 Unique 2.07, 3.49 A) &rst ixpk= 1930, nxpk= 20, iat= 877, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 883, 884, 885, 887, 888, 889, &end # # 0 AMB 20-3:1931 60 VAL MGY 2.80 (# 1931:20 Single Ambig) &rst ixpk= 1931, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr1= 879, 171, 862, igr2= 883, 884, 885, 887, 888, 889, &end # # 53 SER HN 52 LEU MDX 4.50 (# 1933:20 Unique 2.95, 5.04 A) &rst ixpk= 1933, nxpk= 20, iat= 783, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 773, 774, 775, 777, 778, 779, &end # # 52 LEU HN 52 LEU MDX 5.50 (# 1934:20 Unique 3.52, 4.82 A) &rst ixpk= 1934, nxpk= 20, iat= 764, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 773, 774, 775, 777, 778, 779, &end # # 0 AMB 20-3:1943 7 VAL MGX 2.80 (# 1943:20 Single Ambig) &rst ixpk= 1943, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 98, 960, igr2= 104, 105, 106, 108, 109, 110, &end # # 16 THR HN 16 THR MG2 3.50 (# 1945:20 Unique 1.96, 4.26 A) &rst ixpk= 1945, nxpk= 20, iat= 228, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 234, 235, 236, &end # # 17 GLY HN 16 THR MG2 4.50 (# 1946:20 Unique 2.12, 4.61 A) &rst ixpk= 1946, nxpk= 20, iat= 242, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 234, 235, 236, &end # # 0 AMB 20-3:1947 0 AMB 20-1:1947 4.50 (# 1947:20 Double Ambig) &rst ixpk= 1947, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 114, 228, igr2= 104, 105, 106, 108, 109, 110, 218, 219, 220, 222, 223, 224, &end # # 64 ALA HN 7 VAL MGX 4.50 (# 1948:20 Unique 3.08, 5.75 A) &rst ixpk= 1948, nxpk= 20, iat= 950, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 104, 105, 106, 108, 109, 110, &end # # 15 VAL HN 15 VAL MGY 3.50 (# 1949:20 Unique 1.96, 3.69 A) &rst ixpk= 1949, nxpk= 20, iat= 212, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 218, 219, 220, 222, 223, 224, &end # # 0 AMB 20-3:1950 0 AMB 20-1:1950 4.50 (# 1950:20 Double Ambig) &rst ixpk= 1950, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 810, 931, igr2= 218, 219, 220, 222, 223, 224, 104, 105, 106, 108, 109, 110, &end # # 14 LYS HA 15 VAL MGY 7.00 (# 1952:20 Unique 3.62, 5.59 A) &rst ixpk= 1952, nxpk= 20, iat= 192, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr2= 218, 219, 220, 222, 223, 224, &end # # 56 ASP HN 15 VAL MGY 4.50 (# 1953:20 Unique 2.73, 4.52 A) &rst ixpk= 1953, nxpk= 20, iat= 817, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 218, 219, 220, 222, 223, 224, &end # # 0 AMB 20-3:1954 15 VAL MGY 4.50 (# 1954:20 Single Ambig) &rst ixpk= 1954, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 831, 335, igr2= 218, 219, 220, 222, 223, 224, &end # # 27 LEU HN 16 THR MG2 7.00 (# 1955:20 Unique 6.17, 8.39 A) &rst ixpk= 1955, nxpk= 20, iat= 379, -1, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr2= 234, 235, 236, &end # # 24 PHE HN 23 ALA MB 3.50 (# 1956:20 Unique 2.43, 3.49 A) &rst ixpk= 1956, nxpk= 20, iat= 333, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 327, 328, 329, &end # # 23 ALA HA 23 ALA MB 2.80 (# 1957:20 Unique 2.25, 2.63 A) &rst ixpk= 1957, nxpk= 20, iat= 325, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 327, 328, 329, &end # # 17 GLY HN 54 VAL MGY 5.50 (# 1958:20 Unique 3.02, 5.01 A) &rst ixpk= 1958, nxpk= 20, iat= 242, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 800, 801, 802, 804, 805, 806, &end # # 61 LYS HN 79 THR MG2 4.50 (# 1965:20 Unique 2.63, 4.32 A) &rst ixpk= 1965, nxpk= 20, iat= 893, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1188,1189,1190, &end # # 79 THR HN 79 THR MG2 4.50 (# 1966:20 Unique 1.96, 2.93 A) &rst ixpk= 1966, nxpk= 20, iat=1182, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1188,1189,1190, &end # # 60 VAL HA 79 THR MG2 2.80 (# 1967:20 Unique 2.16, 3.96 A) &rst ixpk= 1967, nxpk= 20, iat= 879, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2=1188,1189,1190, &end # # 55 GLY HN 54 VAL MGY 4.50 (# 1968:20 Unique 1.95, 3.89 A) &rst ixpk= 1968, nxpk= 20, iat= 810, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 800, 801, 802, 804, 805, 806, &end # # 0 AMB 20-3:1969 54 VAL MGY 2.80 (# 1969:20 Single Ambig) &rst ixpk= 1969, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 794, 249, igr2= 800, 801, 802, 804, 805, 806, &end # # 55 GLY HN 15 VAL MGX 4.50 (# 1970:20 Unique 2.72, 4.43 A) &rst ixpk= 1970, nxpk= 20, iat= 810, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 218, 219, 220, 222, 223, 224, &end # # 56 ASP HN 15 VAL MGX 4.50 (# 1971:20 Unique 2.73, 4.52 A) &rst ixpk= 1971, nxpk= 20, iat= 817, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 218, 219, 220, 222, 223, 224, &end # # 17 GLY HN 15 VAL MGX 3.50 (# 1972:20 Unique 2.03, 4.49 A) &rst ixpk= 1972, nxpk= 20, iat= 242, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 218, 219, 220, 222, 223, 224, &end # # 0 AMB 20-3:1973 58 VAL MGY 4.50 (# 1973:20 Single Ambig) &rst ixpk= 1973, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 212, 183, igr2= 850, 851, 852, 854, 855, 856, &end # # 58 VAL HN 58 VAL MGY 4.50 (# 1974:20 Unique 1.95, 3.70 A) &rst ixpk= 1974, nxpk= 20, iat= 844, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 850, 851, 852, 854, 855, 856, &end # # 59 GLN HN 58 VAL MGY 4.50 (# 1975:20 Unique 2.00, 4.20 A) &rst ixpk= 1975, nxpk= 20, iat= 860, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 850, 851, 852, 854, 855, 856, &end # # 14 LYS HA 58 VAL MGY 5.50 (# 1976:20 Unique 2.54, 5.47 A) &rst ixpk= 1976, nxpk= 20, iat= 192, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 850, 851, 852, 854, 855, 856, &end # # 16 THR HN 15 VAL MGX 3.50 (# 1979:20 Unique 2.05, 3.99 A) &rst ixpk= 1979, nxpk= 20, iat= 228, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 218, 219, 220, 222, 223, 224, &end # # 15 VAL HN 15 VAL MGX 4.50 (# 1980:20 Unique 1.96, 3.69 A) &rst ixpk= 1980, nxpk= 20, iat= 212, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 218, 219, 220, 222, 223, 224, &end # # 0 AMB 20-3:1981 15 VAL MGX 4.50 (# 1981:20 Single Ambig) &rst ixpk= 1981, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 333, 844, 794, 249, igr2= 218, 219, 220, 222, 223, 224, &end # # 0 AMB 20-3:1982 0 AMB 20-1:1982 4.50 (# 1982:20 Double Ambig) &rst ixpk= 1982, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 497, 114, igr2= 503, 504, 505, 507, 508, 509, 921, 922, 923, 925, 926, 927, &end # # 63 LEU HN 62 VAL MGX 4.50 (# 1983:20 Unique 2.15, 4.11 A) &rst ixpk= 1983, nxpk= 20, iat= 931, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 921, 922, 923, 925, 926, 927, &end # # 23 ALA HN 35 VAL MGX 5.50 (# 1984:20 Unique 1.94, 4.21 A) &rst ixpk= 1984, nxpk= 20, iat= 323, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 503, 504, 505, 507, 508, 509, &end # # 62 VAL HN 62 VAL MGX 7.00 (# 1985:20 Unique 1.94, 3.83 A) &rst ixpk= 1985, nxpk= 20, iat= 915, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr2= 921, 922, 923, 925, 926, 927, &end # # 64 ALA HN 62 VAL MGX 4.50 (# 1986:20 Unique 2.02, 4.34 A) &rst ixpk= 1986, nxpk= 20, iat= 950, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 921, 922, 923, 925, 926, 927, &end # # 0 AMB 20-3:1987 0 AMB 20-1:1987 5.50 (# 1987:20 Double Ambig) &rst ixpk= 1987, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.49, r4=10.99, igr1= 71, 79, 341, 349, igr2= 921, 922, 923, 925, 926, 927, 503, 504, 505, 507, 508, 509, &end # # 74 LEU HA 0 AMB 20-1:1988 5.50 (# 1988:20 Single Ambig) &rst ixpk= 1988, nxpk= 20, iat=1101, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr2= 921, 922, 923, 925, 926, 927, 503, 504, 505, 507, 508, 509, &end # # 0 AMB 20-3:1989 27 LEU MDY 4.50 (# 1989:20 Single Ambig) &rst ixpk= 1989, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 877, 893, igr2= 388, 389, 390, 392, 393, 394, &end # # 27 LEU HN 27 LEU MDY 4.50 (# 1990:20 Unique 3.02, 4.52 A) &rst ixpk= 1990, nxpk= 20, iat= 379, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 388, 389, 390, 392, 393, 394, &end # # 11 TYR HD 27 LEU MDY 4.50 (# 1991:20 Unique 2.00, 4.80 A) &rst ixpk= 1991, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 156, 165, igr2= 388, 389, 390, 392, 393, 394, &end # # 5 PHE HD 27 LEU MDY 5.50 (# 1992:20 Unique 4.31, 8.34 A) &rst ixpk= 1992, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 71, 79, igr2= 388, 389, 390, 392, 393, 394, &end # # 0 AMB 20-3:1993 27 LEU MDY 4.50 (# 1993:20 Single Ambig) &rst ixpk= 1993, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 171, 862, igr2= 388, 389, 390, 392, 393, 394, &end # # 13 GLY HN 12 THR MG2 3.50 (# 1994:20 Unique 2.03, 3.65 A) &rst ixpk= 1994, nxpk= 20, iat= 183, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 175, 176, 177, &end # # 60 VAL HN 12 THR MG2 4.50 (# 1995:20 Unique 4.28, 6.48 A) &rst ixpk= 1995, nxpk= 20, iat= 877, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 175, 176, 177, &end # # 0 AMB 20-3:1996 12 THR MG2 4.50 (# 1996:20 Single Ambig) &rst ixpk= 1996, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 844, 169, igr2= 175, 176, 177, &end # # 14 LYS HN 12 THR MG2 5.50 (# 1997:20 Unique 4.52, 6.82 A) &rst ixpk= 1997, nxpk= 20, iat= 190, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 175, 176, 177, &end # # 0 AMB 20-3:2000 12 THR MG2 2.80 (# 2000:20 Single Ambig) &rst ixpk= 2000, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 862, 171, igr2= 175, 176, 177, &end # # 0 AMB 20-3:2010 31 THR MG2 4.50 (# 2010:20 Single Ambig) &rst ixpk= 2010, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 454, 471, igr2= 446, 447, 448, &end # # 28 ASP HN 31 THR MG2 4.50 (# 2011:20 Unique 5.33, 6.39 A) &rst ixpk= 2011, nxpk= 20, iat= 398, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 446, 447, 448, &end # # 31 THR HN 31 THR MG2 4.50 (# 2012:20 Unique 4.40, 4.66 A) &rst ixpk= 2012, nxpk= 20, iat= 440, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 446, 447, 448, &end # # 0 AMB 20-3:2013 31 THR MG2 3.50 (# 2013:20 Single Ambig) &rst ixpk= 2013, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 71, 79, 341, 349, igr2= 446, 447, 448, &end # # 32 GLN HA 31 THR MG2 4.50 (# 2015:20 Unique 4.22, 5.18 A) &rst ixpk= 2015, nxpk= 20, iat= 456, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 446, 447, 448, &end # # 62 VAL HN 0 AMB 20-1:2017 4.50 (# 2017:20 Single Ambig) &rst ixpk= 2017, nxpk= 20, iat= 915, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr2= 138, 139, 140, 142, 143, 144, 138, 139, 140, 142, 143, 144, &end # # 10 VAL HN 0 AMB 20-1:2018 3.50 (# 2018:20 Single Ambig) &rst ixpk= 2018, nxpk= 20, iat= 132, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr2= 138, 139, 140, 142, 143, 144, 138, 139, 140, 142, 143, 144, &end # # 26 ALA HN 25 VAL MGX 4.50 (# 2019:20 Unique 1.94, 3.99 A) &rst ixpk= 2019, nxpk= 20, iat= 369, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 359, 360, 361, 363, 364, 365, &end # # 25 VAL HN 25 VAL MGX 4.50 (# 2020:20 Unique 2.58, 4.18 A) &rst ixpk= 2020, nxpk= 20, iat= 353, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 359, 360, 361, 363, 364, 365, &end # # 0 AMB 20-3:2021 25 VAL MGX 4.50 (# 2021:20 Single Ambig) &rst ixpk= 2021, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 335, 831, igr2= 359, 360, 361, 363, 364, 365, &end # # 34 LEU HA 25 VAL MGX 4.50 (# 2022:20 Unique 3.71, 6.74 A) &rst ixpk= 2022, nxpk= 20, iat= 480, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 359, 360, 361, 363, 364, 365, &end # # 35 VAL HN 34 LEU MDY 4.50 (# 2023:20 Unique 1.95, 3.99 A) &rst ixpk= 2023, nxpk= 20, iat= 497, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 487, 488, 489, 491, 492, 493, &end # # 0 AMB 20-3:2024 34 LEU MDY 4.50 (# 2024:20 Single Ambig) &rst ixpk= 2024, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 333, 353,1069, igr2= 487, 488, 489, 491, 492, 493, &end # # 23 ALA HN 34 LEU MDY 4.50 (# 2025:20 Unique 2.71, 5.94 A) &rst ixpk= 2025, nxpk= 20, iat= 323, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 487, 488, 489, 491, 492, 493, &end # # 34 LEU HN 34 LEU MDY 5.50 (# 2026:20 Unique 4.71, 5.53 A) &rst ixpk= 2026, nxpk= 20, iat= 478, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 487, 488, 489, 491, 492, 493, &end # # 0 AMB 20-3:2027 34 LEU MDY 4.50 (# 2027:20 Single Ambig) &rst ixpk= 2027, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 280, 281, 316, igr2= 487, 488, 489, 491, 492, 493, &end # # 21 TYR HD 34 LEU MDY 4.50 (# 2028:20 Unique 3.47, 8.46 A) &rst ixpk= 2028, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 303, 312, igr2= 487, 488, 489, 491, 492, 493, &end # # 19 GLN HE2- 34 LEU MDY 5.50 (# 2029:20 Unique 4.72, 9.95 A) &rst ixpk= 2029, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 280, 281, igr2= 487, 488, 489, 491, 492, 493, &end # # 34 LEU HA 34 LEU MDY 2.80 (# 2030:20 Unique 2.10, 3.94 A) &rst ixpk= 2030, nxpk= 20, iat= 480, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 487, 488, 489, 491, 492, 493, &end # # 32 GLN HE2+ 34 LEU MDY 4.50 (# 2031:20 Unique 8.30,11.65 A) &rst ixpk= 2031, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 466, 467, igr2= 487, 488, 489, 491, 492, 493, &end # # 24 PHE HA 34 LEU MDY 4.50 (# 2032:20 Unique 2.34, 5.55 A) &rst ixpk= 2032, nxpk= 20, iat= 335, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 487, 488, 489, 491, 492, 493, &end # # 73 SER HN 64 ALA MB 4.50 (# 2033:20 Unique 4.37, 5.66 A) &rst ixpk= 2033, nxpk= 20, iat=1088, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 954, 955, 956, &end # # 65 VAL HN 64 ALA MB 3.50 (# 2034:20 Unique 2.18, 3.60 A) &rst ixpk= 2034, nxpk= 20, iat= 960, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 954, 955, 956, &end # # 64 ALA HN 64 ALA MB 4.50 (# 2035:20 Unique 2.79, 3.46 A) &rst ixpk= 2035, nxpk= 20, iat= 950, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 954, 955, 956, &end # # 62 VAL HN 62 VAL MGY 3.50 (# 2039:20 Unique 1.94, 3.83 A) &rst ixpk= 2039, nxpk= 20, iat= 915, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 921, 922, 923, 925, 926, 927, &end # # 9 SER HN 62 VAL MGY 4.50 (# 2040:20 Unique 2.83, 5.89 A) &rst ixpk= 2040, nxpk= 20, iat= 121, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 921, 922, 923, 925, 926, 927, &end # # 11 TYR HD 62 VAL MGY 3.50 (# 2041:20 Unique 2.07, 6.99 A) &rst ixpk= 2041, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 156, 165, igr2= 921, 922, 923, 925, 926, 927, &end # # 5 PHE HD 62 VAL MGY 2.80 (# 2042:20 Unique 4.10, 8.48 A) &rst ixpk= 2042, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 71, 79, igr2= 921, 922, 923, 925, 926, 927, &end # # 74 LEU HA 62 VAL MGY 4.50 (# 2044:20 Unique 3.29, 5.31 A) &rst ixpk= 2044, nxpk= 20, iat=1101, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 921, 922, 923, 925, 926, 927, &end # # 61 LYS HA 0 AMB 20-1:2045 2.80 (# 2045:20 Single Ambig) &rst ixpk= 2045, nxpk= 20, iat= 895, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr2= 138, 139, 140, 142, 143, 144, 138, 139, 140, 142, 143, 144, &end # # 8 GLY HN 7 VAL MGY 3.50 (# 2046:20 Unique 2.02, 4.39 A) &rst ixpk= 2046, nxpk= 20, iat= 114, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 104, 105, 106, 108, 109, 110, &end # # 7 VAL HN 7 VAL MGY 3.50 (# 2047:20 Unique 1.94, 3.41 A) &rst ixpk= 2047, nxpk= 20, iat= 98, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 104, 105, 106, 108, 109, 110, &end # # 55 GLY HN 54 VAL MGX 3.50 (# 2048:20 Unique 1.95, 3.89 A) &rst ixpk= 2048, nxpk= 20, iat= 810, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 800, 801, 802, 804, 805, 806, &end # # 54 VAL HN 54 VAL MGX 4.50 (# 2049:20 Unique 1.96, 3.76 A) &rst ixpk= 2049, nxpk= 20, iat= 794, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 800, 801, 802, 804, 805, 806, &end # # 56 ASP HN 54 VAL MGX 5.50 (# 2050:20 Unique 4.36, 5.74 A) &rst ixpk= 2050, nxpk= 20, iat= 817, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 800, 801, 802, 804, 805, 806, &end # # 0 AMB 20-3:2051 0 AMB 20-1:2051 4.50 (# 2051:20 Double Ambig) &rst ixpk= 2051, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 242, 950, igr2= 800, 801, 802, 804, 805, 806, 104, 105, 106, 108, 109, 110, &end # # 75 SER HN 63 LEU MDX 7.00 (# 2053:20 Unique 2.05, 4.62 A) &rst ixpk= 2053, nxpk= 20, iat=1118, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr2= 940, 941, 942, 944, 945, 946, &end # # 74 LEU HA 63 LEU MDX 7.00 (# 2054:20 Unique 1.99, 4.71 A) &rst ixpk= 2054, nxpk= 20, iat=1101, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr2= 940, 941, 942, 944, 945, 946, &end # # 63 LEU HN 63 LEU MDX 4.50 (# 2055:20 Unique 1.95, 3.87 A) &rst ixpk= 2055, nxpk= 20, iat= 931, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 940, 941, 942, 944, 945, 946, &end # # 75 SER HA 63 LEU MDX 5.50 (# 2056:20 Unique 3.41, 5.36 A) &rst ixpk= 2056, nxpk= 20, iat=1120, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 940, 941, 942, 944, 945, 946, &end # # 41 THR HN 40 VAL MGY 4.50 (# 2057:20 Unique 3.80, 4.74 A) &rst ixpk= 2057, nxpk= 20, iat= 591, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 581, 582, 583, 585, 586, 587, &end # # 21 TYR HD 40 VAL MGY 7.00 (# 2058:20 Unique 7.28,11.73 A) &rst ixpk= 2058, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.59, r4=11.09, igr1= 303, 312, igr2= 581, 582, 583, 585, 586, 587, &end # # 40 VAL HN 40 VAL MGY 4.50 (# 2059:20 Unique 2.26, 3.93 A) &rst ixpk= 2059, nxpk= 20, iat= 575, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 581, 582, 583, 585, 586, 587, &end # # 45 VAL HN 45 VAL MGY 4.50 (# 2061:20 Unique 1.95, 3.90 A) &rst ixpk= 2061, nxpk= 20, iat= 649, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 655, 656, 657, 659, 660, 661, &end # # 45 VAL HN 45 VAL MGX 4.50 (# 2063:20 Unique 1.95, 3.90 A) &rst ixpk= 2063, nxpk= 20, iat= 649, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 655, 656, 657, 659, 660, 661, &end # # 47 ASP HN 45 VAL MGY 5.50 (# 2066:20 Unique 1.99, 4.52 A) &rst ixpk= 2066, nxpk= 20, iat= 687, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 655, 656, 657, 659, 660, 661, &end # # 0 AMB 20-3:2067 25 VAL MGY 4.50 (# 2067:20 Single Ambig) &rst ixpk= 2067, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 183, 212, igr2= 359, 360, 361, 363, 364, 365, &end # # 0 AMB 20-3:2068 0 AMB 20-1:2068 4.50 (# 2068:20 Double Ambig) &rst ixpk= 2068, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 665, 353, igr2= 655, 656, 657, 659, 660, 661, 359, 360, 361, 363, 364, 365, &end # # 14 LYS HA 25 VAL MGY 4.50 (# 2069:20 Unique 3.32, 5.16 A) &rst ixpk= 2069, nxpk= 20, iat= 192, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 359, 360, 361, 363, 364, 365, &end # # 0 AMB 20-3:2070 25 VAL MGY 4.50 (# 2070:20 Single Ambig) &rst ixpk= 2070, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 335, 831, igr2= 359, 360, 361, 363, 364, 365, &end # # 26 ALA HN 25 VAL MGY 4.50 (# 2071:20 Unique 1.94, 3.99 A) &rst ixpk= 2071, nxpk= 20, iat= 369, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 359, 360, 361, 363, 364, 365, &end # # 14 LYS HN 25 VAL MGY 3.50 (# 2072:20 Unique 2.09, 4.64 A) &rst ixpk= 2072, nxpk= 20, iat= 190, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 359, 360, 361, 363, 364, 365, &end # # 75 SER HA 35 VAL MGY 7.00 (# 2073:20 Unique 2.37, 5.48 A) &rst ixpk= 2073, nxpk= 20, iat=1120, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr2= 503, 504, 505, 507, 508, 509, &end # # 0 AMB 20-3:2074 0 AMB 20-1:2074 3.50 (# 2074:20 Double Ambig) &rst ixpk= 2074, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1= 960, 976, igr2= 966, 967, 968, 970, 971, 972, 966, 967, 968, 970, 971, 972, &end # # 61 LYS HN 78 ALA MB 4.50 (# 2075:20 Unique 4.33, 6.44 A) &rst ixpk= 2075, nxpk= 20, iat= 893, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1176,1177,1178, &end # # 75 SER HN 78 ALA MB 4.50 (# 2076:20 Unique 3.98, 5.52 A) &rst ixpk= 2076, nxpk= 20, iat=1118, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1176,1177,1178, &end # # 78 ALA HN 78 ALA MB 2.80 (# 2077:20 Unique 2.13, 2.91 A) &rst ixpk= 2077, nxpk= 20, iat=1172, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2=1176,1177,1178, &end # # 79 THR HN 78 ALA MB 4.50 (# 2078:20 Unique 2.59, 3.58 A) &rst ixpk= 2078, nxpk= 20, iat=1182, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1176,1177,1178, &end # # 61 LYS HA 78 ALA MB 4.50 (# 2080:20 Unique 5.61, 7.84 A) &rst ixpk= 2080, nxpk= 20, iat= 895, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1176,1177,1178, &end # # 4 LYS HN 3 ALA MB 4.50 (# 2084:20 Unique 2.22, 3.75 A) &rst ixpk= 2084, nxpk= 20, iat= 41, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 35, 36, 37, &end # # 5 PHE HN 3 ALA MB 4.50 (# 2085:20 Unique 2.75, 4.29 A) &rst ixpk= 2085, nxpk= 20, iat= 63, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 35, 36, 37, &end # # 5 PHE HD 3 ALA MB 4.50 (# 2086:20 Unique 2.17, 7.16 A) &rst ixpk= 2086, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 71, 79, igr2= 35, 36, 37, &end # # 0 AMB 20-3:2088 26 ALA MB 5.50 (# 2088:20 Single Ambig) &rst ixpk= 2088, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 212, 183, igr2= 373, 374, 375, &end # # 0 AMB 20-3:2089 26 ALA MB 4.50 (# 2089:20 Single Ambig) &rst ixpk= 2089, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 353, 454, 471, igr2= 373, 374, 375, &end # # 26 ALA HN 26 ALA MB 3.50 (# 2090:20 Unique 2.42, 3.07 A) &rst ixpk= 2090, nxpk= 20, iat= 369, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 373, 374, 375, &end # # 27 LEU HN 26 ALA MB 4.50 (# 2091:20 Unique 2.84, 3.74 A) &rst ixpk= 2091, nxpk= 20, iat= 379, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 373, 374, 375, &end # # 14 LYS HN 26 ALA MB 4.50 (# 2093:20 Unique 3.50, 4.52 A) &rst ixpk= 2093, nxpk= 20, iat= 190, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 373, 374, 375, &end # # 14 LYS HA 26 ALA MB 5.50 (# 2094:20 Unique 5.41, 6.73 A) &rst ixpk= 2094, nxpk= 20, iat= 192, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 373, 374, 375, &end # # 32 GLN HA 26 ALA MB 4.50 (# 2095:20 Unique 3.99, 4.63 A) &rst ixpk= 2095, nxpk= 20, iat= 456, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 373, 374, 375, &end # # 0 AMB 20-3:2097 96 ALA MB 4.50 (# 2097:20 Single Ambig) &rst ixpk= 2097, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1460,1470, igr2=1464,1465,1466, &end # # 0 AMB 20-3:2099 60 VAL MGX 2.80 (# 2099:20 Single Ambig) &rst ixpk= 2099, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 877, 148, igr2= 883, 884, 885, 887, 888, 889, &end # # 11 TYR HD 60 VAL MGX 4.50 (# 2100:20 Unique 1.95, 6.63 A) &rst ixpk= 2100, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 156, 165, igr2= 883, 884, 885, 887, 888, 889, &end # # 13 GLY HN 60 VAL MGX 4.50 (# 2102:20 Unique 3.39, 5.91 A) &rst ixpk= 2102, nxpk= 20, iat= 183, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 883, 884, 885, 887, 888, 889, &end # # 74 LEU HA 60 VAL MGX 5.50 (# 2103:20 Unique 4.16, 6.60 A) &rst ixpk= 2103, nxpk= 20, iat=1101, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 883, 884, 885, 887, 888, 889, &end # # 0 AMB 20-3:2105 58 VAL MGX 4.50 (# 2105:20 Single Ambig) &rst ixpk= 2105, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 212, 183, igr2= 850, 851, 852, 854, 855, 856, &end # # 58 VAL HN 58 VAL MGX 3.50 (# 2106:20 Unique 1.95, 3.70 A) &rst ixpk= 2106, nxpk= 20, iat= 844, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 850, 851, 852, 854, 855, 856, &end # # 14 LYS HA 58 VAL MGX 4.50 (# 2107:20 Unique 2.54, 5.47 A) &rst ixpk= 2107, nxpk= 20, iat= 192, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 850, 851, 852, 854, 855, 856, &end # # 57 GLU HA 58 VAL MGX 4.50 (# 2108:20 Unique 3.80, 5.41 A) &rst ixpk= 2108, nxpk= 20, iat= 831, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 850, 851, 852, 854, 855, 856, &end # # 20 ALA HN 20 ALA MB 4.50 (# 2110:20 Unique 2.08, 2.98 A) &rst ixpk= 2110, nxpk= 20, iat= 285, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 289, 290, 291, &end # # 21 TYR HD 20 ALA MB 4.50 (# 2111:20 Unique 2.56, 5.71 A) &rst ixpk= 2111, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 303, 312, igr2= 289, 290, 291, &end # # 21 TYR HN 20 ALA MB 4.50 (# 2112:20 Unique 2.52, 3.86 A) &rst ixpk= 2112, nxpk= 20, iat= 295, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 289, 290, 291, &end # # 41 THR HN 41 THR MG2 4.50 (# 2113:20 Unique 2.18, 3.32 A) &rst ixpk= 2113, nxpk= 20, iat= 591, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 597, 598, 599, &end # # 14 LYS HN 58 VAL MGX 4.50 (# 2114:20 Unique 4.35, 7.32 A) &rst ixpk= 2114, nxpk= 20, iat= 190, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 850, 851, 852, 854, 855, 856, &end # # 0 AMB 20-3:2118 72 ILE QG2 4.50 (# 2118:20 Single Ambig) &rst ixpk= 2118, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1=1099, 976, 960, igr2=1075,1076,1077, &end # # 74 LEU HA 72 ILE QG2 4.50 (# 2120:20 Unique 4.41, 5.38 A) &rst ixpk= 2120, nxpk= 20, iat=1101, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1075,1076,1077, &end # # 73 SER HA 72 ILE QG2 5.50 (# 2121:20 Unique 3.81, 4.97 A) &rst ixpk= 2121, nxpk= 20, iat=1090, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2=1075,1076,1077, &end # # 63 LEU HN 72 ILE QG2 7.00 (# 2125:20 Unique 4.76, 5.92 A) &rst ixpk= 2125, nxpk= 20, iat= 931, -1, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr2=1075,1076,1077, &end # # 79 THR HN 76 ILE QG2 7.00 (# 2131:20 Unique 3.83, 5.25 A) &rst ixpk= 2131, nxpk= 20, iat=1182, -1, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr2=1135,1136,1137, &end # # 77 ARG HN 76 ILE QG2 4.50 (# 2132:20 Unique 3.93, 4.68 A) &rst ixpk= 2132, nxpk= 20, iat=1148, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1135,1136,1137, &end # # 76 ILE HN 76 ILE QG2 4.50 (# 2133:20 Unique 4.38, 4.56 A) &rst ixpk= 2133, nxpk= 20, iat=1129, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1135,1136,1137, &end # # 80 GLN HE2- 76 ILE QG2 5.50 (# 2134:20 Unique 1.99, 4.07 A) &rst ixpk= 2134, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1208,1209, igr2=1135,1136,1137, &end # # 0 AMB 20-3:2135 76 ILE QG2 4.50 (# 2135:20 Single Ambig) &rst ixpk= 2135, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 879,1120, igr2=1135,1136,1137, &end # # 59 GLN HN 76 ILE QG2 7.00 (# 2137:20 Unique 5.71, 7.22 A) &rst ixpk= 2137, nxpk= 20, iat= 860, -1, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr2=1135,1136,1137, &end # # 80 GLN HE2+ 76 ILE QG2 5.50 (# 2138:20 Unique 1.99, 4.07 A) &rst ixpk= 2138, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1208,1209, igr2=1135,1136,1137, &end # # 119 ILE HN 119 ILE QG2 5.50 (# 2140:20 Unique 2.06, 3.86 A) &rst ixpk= 2140, nxpk= 20, iat=1813, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2=1819,1820,1821, &end # # 52 LEU HN 52 LEU HB+ 7.00 (# 2141:20 Unique 2.27, 3.13 A) &rst ixpk= 2141, nxpk= 20, iat= 764, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr2= 768, 769, &end # # 53 SER HN 52 LEU HB- 7.00 (# 2142:20 Unique 2.27, 3.31 A) &rst ixpk= 2142, nxpk= 20, iat= 783, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr2= 768, 769, &end # # 49 ASN HD2+ 48 ILE QG2 7.00 (# 2143:20 Unique 2.33, 3.98 A) &rst ixpk= 2143, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr1= 727, 728, igr2= 705, 706, 707, &end # # 48 ILE HN 48 ILE QG2 4.50 (# 2144:20 Unique 1.90, 2.90 A) &rst ixpk= 2144, nxpk= 20, iat= 699, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 705, 706, 707, &end # # 19 GLN HN 48 ILE QG2 4.50 (# 2145:20 Unique 3.18, 4.71 A) &rst ixpk= 2145, nxpk= 20, iat= 268, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 705, 706, 707, &end # # 74 LEU HN 74 LEU HB+ 7.00 (# 2147:20 Unique 2.68, 3.26 A) &rst ixpk= 2147, nxpk= 20, iat=1099, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr2=1103,1104, &end # # 74 LEU HA 74 LEU HB- 7.00 (# 2148:20 Unique 2.29, 2.67 A) &rst ixpk= 2148, nxpk= 20, iat=1101, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr2=1103,1104, &end # # 38 SER HN 37 ILE QG2 4.50 (# 2149:20 Unique 1.95, 3.00 A) &rst ixpk= 2149, nxpk= 20, iat= 549, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 536, 537, 538, &end # # 0 AMB 20-3:2150 37 ILE QG2 5.50 (# 2150:20 Single Ambig) &rst ixpk= 2150, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 649, 591, igr2= 536, 537, 538, &end # # 37 ILE HN 37 ILE QG2 3.50 (# 2151:20 Unique 1.95, 2.96 A) &rst ixpk= 2151, nxpk= 20, iat= 530, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 536, 537, 538, &end # # 21 TYR HD 37 ILE QG2 5.50 (# 2153:20 Unique 3.06, 6.48 A) &rst ixpk= 2153, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 303, 312, igr2= 536, 537, 538, &end # # 76 ILE HN 76 ILE QD1 5.50 (# 2154:20 Unique 2.16, 3.75 A) &rst ixpk= 2154, nxpk= 20, iat=1129, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2=1142,1143,1144, &end # # 60 VAL HA 76 ILE QD1 4.50 (# 2155:20 Unique 2.74, 4.91 A) &rst ixpk= 2155, nxpk= 20, iat= 879, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1142,1143,1144, &end # # 48 ILE HN 37 ILE QD1 4.50 (# 2157:20 Unique 3.21, 5.76 A) &rst ixpk= 2157, nxpk= 20, iat= 699, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 543, 544, 545, &end # # 37 ILE HN 37 ILE QD1 4.50 (# 2158:20 Unique 4.53, 5.35 A) &rst ixpk= 2158, nxpk= 20, iat= 530, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 543, 544, 545, &end # # 0 AMB 20-3:2159 37 ILE QD1 5.50 (# 2159:20 Single Ambig) &rst ixpk= 2159, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 316, 637, 645, igr2= 543, 544, 545, &end # # 23 ALA HA 48 ILE QD1 4.50 (# 2161:20 Unique 3.33, 4.74 A) &rst ixpk= 2161, nxpk= 20, iat= 325, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 712, 713, 714, &end # # 0 AMB 20-3:2162 48 ILE QD1 4.50 (# 2162:20 Single Ambig) &rst ixpk= 2162, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 268, 323, igr2= 712, 713, 714, &end # # 0 AMB 20-3:2164 72 ILE QD1 5.50 (# 2164:20 Single Ambig) &rst ixpk= 2164, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 471, 454, igr2=1082,1083,1084, &end # # 5 PHE HD 72 ILE QD1 7.00 (# 2165:20 Unique 4.47,10.58 A) &rst ixpk= 2165, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr1= 71, 79, igr2=1082,1083,1084, &end # # 34 LEU HN 34 LEU HB+ 4.50 (# 2168:20 Unique 2.57, 3.09 A) &rst ixpk= 2168, nxpk= 20, iat= 478, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 482, 483, &end # # 34 LEU HA 34 LEU HB+ 4.50 (# 2169:20 Unique 2.33, 2.67 A) &rst ixpk= 2169, nxpk= 20, iat= 480, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 482, 483, &end # # 34 LEU HA 34 LEU HB- 4.50 (# 2170:20 Unique 2.33, 2.67 A) &rst ixpk= 2170, nxpk= 20, iat= 480, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 482, 483, &end # # 34 LEU HN 34 LEU HB- 4.50 (# 2171:20 Unique 2.57, 3.09 A) &rst ixpk= 2171, nxpk= 20, iat= 478, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 482, 483, &end # # 0 AMB 20-3:2173 0 AMB 20-1:2173 4.50 (# 2173:20 Double Ambig) &rst ixpk= 2173, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 249, 285, igr2= 253, 254, 253, 254, &end # # 12 THR HN 11 TYR HB- 4.50 (# 2174:20 Unique 2.12, 3.33 A) &rst ixpk= 2174, nxpk= 20, iat= 169, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 152, 153, &end # # 11 TYR HN 11 TYR HB- 4.50 (# 2175:20 Unique 2.07, 2.98 A) &rst ixpk= 2175, nxpk= 20, iat= 148, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 152, 153, &end # # 11 TYR HD 11 TYR HB- 3.50 (# 2176:20 Unique 2.30, 3.05 A) &rst ixpk= 2176, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 156, 165, igr2= 152, 153, &end # # 64 ALA HN 0 AMB 20-1:2178 5.50 (# 2178:20 Single Ambig) &rst ixpk= 2178, nxpk= 20, iat= 950, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr2= 935, 936, 935, 936, &end # # 5 PHE HD 0 AMB 20-1:2180 5.50 (# 2180:20 Single Ambig) &rst ixpk= 2180, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1= 71, 79, igr2= 54, 55, 54, 55, &end # # 71 LYS HN 66 ASP HB+ 4.50 (# 2181:20 Unique 1.95, 2.78 A) &rst ixpk= 2181, nxpk= 20, iat=1047, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 980, 981, &end # # 66 ASP HN 66 ASP HB+ 4.50 (# 2182:20 Unique 2.14, 2.69 A) &rst ixpk= 2182, nxpk= 20, iat= 976, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 980, 981, &end # # 61 LYS HA 0 AMB 20-1:2183 4.50 (# 2183:20 Single Ambig) &rst ixpk= 2183, nxpk= 20, iat= 895, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2= 906, 907, 906, 907, &end # # 66 ASP HN 66 ASP HB- 4.50 (# 2184:20 Unique 2.14, 2.69 A) &rst ixpk= 2184, nxpk= 20, iat= 976, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 980, 981, &end # # 71 LYS HN 66 ASP HB- 7.00 (# 2185:20 Unique 1.95, 2.78 A) &rst ixpk= 2185, nxpk= 20, iat=1047, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr2= 980, 981, &end # # 56 ASP HN 56 ASP HB+ 4.50 (# 2186:20 Unique 2.42, 2.89 A) &rst ixpk= 2186, nxpk= 20, iat= 817, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 821, 822, &end # # 56 ASP HN 56 ASP HB- 4.50 (# 2188:20 Unique 2.42, 2.89 A) &rst ixpk= 2188, nxpk= 20, iat= 817, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 821, 822, &end # # 57 GLU HN 56 ASP HB- 4.50 (# 2189:20 Unique 2.81, 3.84 A) &rst ixpk= 2189, nxpk= 20, iat= 829, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 821, 822, &end # # 24 PHE HN 24 PHE HB+ 4.50 (# 2190:20 Unique 2.14, 2.88 A) &rst ixpk= 2190, nxpk= 20, iat= 333, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 337, 338, &end # # 24 PHE HA 24 PHE HB+ 4.50 (# 2191:20 Unique 2.69, 2.84 A) &rst ixpk= 2191, nxpk= 20, iat= 335, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 337, 338, &end # # 24 PHE HD 24 PHE HB+ 4.50 (# 2192:20 Unique 2.28, 3.04 A) &rst ixpk= 2192, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 341, 349, igr2= 337, 338, &end # # 24 PHE HD 24 PHE HB- 4.50 (# 2193:20 Unique 2.28, 3.04 A) &rst ixpk= 2193, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 341, 349, igr2= 337, 338, &end # # 24 PHE HN 24 PHE HB- 4.50 (# 2194:20 Unique 2.14, 2.88 A) &rst ixpk= 2194, nxpk= 20, iat= 333, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 337, 338, &end # # 17 GLY HN 24 PHE HB- 4.50 (# 2195:20 Unique 2.70, 3.64 A) &rst ixpk= 2195, nxpk= 20, iat= 242, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 337, 338, &end # # 24 PHE HA 24 PHE HB- 4.50 (# 2196:20 Unique 2.69, 2.84 A) &rst ixpk= 2196, nxpk= 20, iat= 335, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 337, 338, &end # # 72 ILE HN 72 ILE HB 4.50 (# 2198:20 Unique 2.57, 2.73 A) &rst ixpk= 2198, nxpk= 20, iat=1069,1073, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 44 PHE HN 44 PHE HB+ 7.00 (# 2199:20 Unique 2.32, 3.05 A) &rst ixpk= 2199, nxpk= 20, iat= 629, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr2= 633, 634, &end # # 44 PHE HD 44 PHE HB+ 4.50 (# 2200:20 Unique 2.28, 3.04 A) &rst ixpk= 2200, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 637, 645, igr2= 633, 634, &end # # 5 PHE HN 5 PHE HB- 5.50 (# 2203:20 Unique 2.18, 3.00 A) &rst ixpk= 2203, nxpk= 20, iat= 63, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 67, 68, &end # # 77 ARG HN 76 ILE HB 7.00 (# 2204:20 Unique 2.51, 2.93 A) &rst ixpk= 2204, nxpk= 20, iat=1148,1133, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 76 ILE HN 76 ILE HB 5.50 (# 2205:20 Unique 2.49, 2.58 A) &rst ixpk= 2205, nxpk= 20, iat=1129,1133, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 48 ILE HN 48 ILE HB 4.50 (# 2206:20 Unique 2.48, 2.72 A) &rst ixpk= 2206, nxpk= 20, iat= 699, 703, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 37 ILE HN 37 ILE HB 4.50 (# 2207:20 Unique 2.44, 2.56 A) &rst ixpk= 2207, nxpk= 20, iat= 530, 534, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 49 ASN HD2+ 49 ASN HB+ 7.00 (# 2208:20 Unique 2.19, 3.40 A) &rst ixpk= 2208, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32, igr1= 727, 728, igr2= 722, 723, &end # # 119 ILE HN 119 ILE HB 4.50 (# 2209:20 Unique 2.45, 3.10 A) &rst ixpk= 2209, nxpk= 20, iat=1813,1817, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 19 GLN HN 49 ASN HB+ 7.00 (# 2210:20 Unique 5.34, 7.94 A) &rst ixpk= 2210, nxpk= 20, iat= 268, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr2= 722, 723, &end # # 49 ASN HD2- 49 ASN HB+ 4.50 (# 2211:20 Unique 2.19, 3.40 A) &rst ixpk= 2211, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 727, 728, igr2= 722, 723, &end # # 49 ASN HD2- 49 ASN HB- 4.50 (# 2212:20 Unique 2.19, 3.40 A) &rst ixpk= 2212, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 727, 728, igr2= 722, 723, &end # # 19 GLN HN 49 ASN HB- 7.00 (# 2213:20 Unique 5.34, 7.94 A) &rst ixpk= 2213, nxpk= 20, iat= 268, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr2= 722, 723, &end # # 49 ASN HD2+ 49 ASN HB- 7.00 (# 2214:20 Unique 2.19, 3.40 A) &rst ixpk= 2214, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32, igr1= 727, 728, igr2= 722, 723, &end # # 128 ILE HN 128 ILE HB 7.00 (# 2215:20 Unique 2.54, 3.20 A) &rst ixpk= 2215, nxpk= 20, iat=1966,1970, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 21 TYR HD 21 TYR HB- 3.50 (# 2216:20 Unique 2.30, 3.05 A) &rst ixpk= 2216, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 303, 312, igr2= 299, 300, &end # # 57 GLU HN 57 GLU HG+ 5.50 (# 2217:20 Unique 4.22, 4.46 A) &rst ixpk= 2217, nxpk= 20, iat= 829, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 836, 837, &end # # 57 GLU HA 57 GLU HG+ 4.50 (# 2218:20 Unique 2.25, 2.85 A) &rst ixpk= 2218, nxpk= 20, iat= 831, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 836, 837, &end # # 57 GLU HA 57 GLU HG- 4.50 (# 2219:20 Unique 2.25, 2.85 A) &rst ixpk= 2219, nxpk= 20, iat= 831, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 836, 837, &end # # 50 GLU HN 50 GLU HG+ 4.50 (# 2220:20 Unique 2.07, 2.92 A) &rst ixpk= 2220, nxpk= 20, iat= 732, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 739, 740, &end # # 50 GLU HN 50 GLU HG- 4.50 (# 2221:20 Unique 2.07, 2.92 A) &rst ixpk= 2221, nxpk= 20, iat= 732, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 739, 740, &end # # 29 GLU HN 0 AMB 20-1:2222 4.50 (# 2222:20 Single Ambig) &rst ixpk= 2222, nxpk= 20, iat= 410, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2= 417, 418, 417, 418, &end # # 68 GLU HN 68 GLU HG- 4.50 (# 2223:20 Unique 1.98, 3.15 A) &rst ixpk= 2223, nxpk= 20, iat=1003, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1010,1011, &end # # 15 VAL HN 0 AMB 20-1:2229 4.50 (# 2229:20 Single Ambig) &rst ixpk= 2229, nxpk= 20, iat= 212, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2= 194, 195, 194, 195, &end # # 61 LYS HA 61 LYS HB+ 4.50 (# 2230:20 Unique 2.32, 2.52 A) &rst ixpk= 2230, nxpk= 20, iat= 895, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 897, 898, &end # # 61 LYS HA 61 LYS HB- 4.50 (# 2231:20 Unique 2.32, 2.52 A) &rst ixpk= 2231, nxpk= 20, iat= 895, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 897, 898, &end # # 61 LYS HN 60 VAL HB 4.50 (# 2232:20 Unique 1.99, 2.59 A) &rst ixpk= 2232, nxpk= 20, iat= 893, 881, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 14 LYS HN 0 AMB 20-1:2233 4.50 (# 2233:20 Single Ambig) &rst ixpk= 2233, nxpk= 20, iat= 190, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2= 194, 195, 194, 195, &end # # 14 LYS HA 0 AMB 20-1:2234 2.80 (# 2234:20 Single Ambig) &rst ixpk= 2234, nxpk= 20, iat= 192, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr2= 194, 195, 194, 195, &end # # 15 VAL HN 0 AMB 20-1:2235 4.50 (# 2235:20 Single Ambig) &rst ixpk= 2235, nxpk= 20, iat= 212, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2= 194, 195, 194, 195, &end # # 59 GLN HN 58 VAL HB 4.50 (# 2236:20 Unique 2.09, 3.40 A) &rst ixpk= 2236, nxpk= 20, iat= 860, 848, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 60 VAL HA 60 VAL HB 4.50 (# 2237:20 Unique 2.39, 2.43 A) &rst ixpk= 2237, nxpk= 20, iat= 879, 881, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 20-3:2238 25 VAL HB 4.50 (# 2238:20 Single Ambig) &rst ixpk= 2238, nxpk= 20, iat= -1, 357, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 353, 471, &end # # 0 AMB 20-3:2239 65 VAL HB 4.50 (# 2239:20 Single Ambig) &rst ixpk= 2239, nxpk= 20, iat= -1, 964, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 960, 98, &end # # 71 LYS HN 71 LYS HB+ 4.50 (# 2240:20 Unique 2.28, 2.89 A) &rst ixpk= 2240, nxpk= 20, iat=1047, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1051,1052, &end # # 71 LYS HN 71 LYS HB- 4.50 (# 2241:20 Unique 2.28, 2.89 A) &rst ixpk= 2241, nxpk= 20, iat=1047, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1051,1052, &end # # 59 GLN HN 59 GLN HG+ 5.50 (# 2242:20 Unique 1.94, 3.03 A) &rst ixpk= 2242, nxpk= 20, iat= 860, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 867, 868, &end # # 0 AMB 20-3:2243 0 AMB 20-1:2243 4.50 (# 2243:20 Double Ambig) &rst ixpk= 2243, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 171, 862, igr2= 867, 868, 867, 868, &end # # 59 GLN HN 59 GLN HG- 5.50 (# 2244:20 Unique 1.94, 3.03 A) &rst ixpk= 2244, nxpk= 20, iat= 860, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 867, 868, &end # # 0 AMB 20-3:2245 59 GLN HG- 4.50 (# 2245:20 Single Ambig) &rst ixpk= 2245, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 171, 862, igr2= 867, 868, &end # # 32 GLN HN 0 AMB 20-1:2246 4.50 (# 2246:20 Single Ambig) &rst ixpk= 2246, nxpk= 20, iat= 454, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2= 461, 462, 461, 462, &end # # 0 AMB 20-3:2247 0 AMB 20-1:2247 4.50 (# 2247:20 Double Ambig) &rst ixpk= 2247, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1= 466, 467, 466, 467, igr2= 461, 462, 461, 462, &end # # 32 GLN HA 0 AMB 20-1:2248 4.50 (# 2248:20 Single Ambig) &rst ixpk= 2248, nxpk= 20, iat= 456, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2= 461, 462, 461, 462, &end # # 80 GLN HN 0 AMB 20-1:2249 5.50 (# 2249:20 Single Ambig) &rst ixpk= 2249, nxpk= 20, iat=1196, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr2=1203,1204,1203,1204, &end # # 0 AMB 20-3:2250 0 AMB 20-1:2250 4.50 (# 2250:20 Double Ambig) &rst ixpk= 2250, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1=1208,1209,1208,1209, igr2=1203,1204,1203,1204, &end # # 80 GLN HN 0 AMB 20-1:2251 7.00 (# 2251:20 Single Ambig) &rst ixpk= 2251, nxpk= 20, iat=1196, -1, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32, igr2=1203,1204,1203,1204, &end # # 69 LYS HN 69 LYS HB+ 4.50 (# 2252:20 Unique 2.18, 2.72 A) &rst ixpk= 2252, nxpk= 20, iat=1018, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1022,1023, &end # # 10 VAL HA 10 VAL HB 4.50 (# 2254:20 Unique 2.36, 2.93 A) &rst ixpk= 2254, nxpk= 20, iat= 134, 136, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 10 VAL HN 10 VAL HB 3.50 (# 2255:20 Unique 2.55, 2.77 A) &rst ixpk= 2255, nxpk= 20, iat= 132, 136, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 69 LYS HN 69 LYS HB- 4.50 (# 2256:20 Unique 2.18, 2.72 A) &rst ixpk= 2256, nxpk= 20, iat=1018, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1022,1023, &end # # 4 LYS HN 4 LYS HB+ 4.50 (# 2257:20 Unique 2.25, 3.06 A) &rst ixpk= 2257, nxpk= 20, iat= 41, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 45, 46, &end # # 52 LEU HN 51 HIS HB+ 5.50 (# 2259:20 Unique 2.14, 2.95 A) &rst ixpk= 2259, nxpk= 20, iat= 764, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 751, 752, &end # # 45 VAL HN 45 VAL HB 4.50 (# 2261:20 Unique 2.69, 2.90 A) &rst ixpk= 2261, nxpk= 20, iat= 649, 653, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 19 GLN HE2+ 19 GLN HG- 4.50 (# 2263:20 Unique 2.12, 3.21 A) &rst ixpk= 2263, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 280, 281, igr2= 275, 276, &end # # 19 GLN HE2+ 19 GLN HG+ 4.50 (# 2264:20 Unique 2.12, 3.21 A) &rst ixpk= 2264, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 280, 281, igr2= 275, 276, &end # # 0 AMB 20-3:2266 0 AMB 20-1:2266 4.50 (# 2266:20 Double Ambig) &rst ixpk= 2266, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 323, 268, igr2= 501, 275, 276, &end # # 35 VAL HN 35 VAL HB 4.50 (# 2267:20 Unique 2.62, 3.37 A) &rst ixpk= 2267, nxpk= 20, iat= 497, 501, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 20-3:2268 32 GLN HB- 4.50 (# 2268:20 Single Ambig) &rst ixpk= 2268, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 454, 353, 471, igr2= 458, 459, &end # # 32 GLN HA 32 GLN HB- 4.50 (# 2269:20 Unique 2.31, 2.69 A) &rst ixpk= 2269, nxpk= 20, iat= 456, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 458, 459, &end # # 40 VAL HN 40 VAL HB 3.50 (# 2270:20 Unique 2.51, 2.56 A) &rst ixpk= 2270, nxpk= 20, iat= 575, 579, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-3:2271 0 AMB 20-1:2271 4.50 (# 2271:20 Double Ambig) &rst ixpk= 2271, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 454, 353, 471, igr2= 458, 459, 458, 459, 458, 459, &end # # 32 GLN HA 32 GLN HB+ 4.50 (# 2272:20 Unique 2.31, 2.69 A) &rst ixpk= 2272, nxpk= 20, iat= 456, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 458, 459, &end # # 30 GLU HN 30 GLU HB+ 4.50 (# 2273:20 Unique 2.82, 3.55 A) &rst ixpk= 2273, nxpk= 20, iat= 425, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 429, 430, &end # # 30 GLU HN 30 GLU HB- 4.50 (# 2274:20 Unique 2.82, 3.55 A) &rst ixpk= 2274, nxpk= 20, iat= 425, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 429, 430, &end # # 41 THR HN 40 VAL HB 4.50 (# 2275:20 Unique 2.66, 2.97 A) &rst ixpk= 2275, nxpk= 20, iat= 591, 579, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 56 ASP HN 15 VAL HB 4.50 (# 2277:20 Unique 2.25, 2.49 A) &rst ixpk= 2277, nxpk= 20, iat= 817, 216, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 15 VAL HN 15 VAL HB 4.50 (# 2278:20 Unique 2.59, 2.65 A) &rst ixpk= 2278, nxpk= 20, iat= 212, 216, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 6 GLU HN 0 AMB 20-1:2280 4.50 (# 2280:20 Single Ambig) &rst ixpk= 2280, nxpk= 20, iat= 83, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2= 87, 88, 87, 88, &end # # 36 HIS HN 36 HIS HB- 4.50 (# 2281:20 Unique 2.10, 2.75 A) &rst ixpk= 2281, nxpk= 20, iat= 513, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 517, 518, &end # # 55 GLY HN 15 VAL HB 4.50 (# 2282:20 Unique 2.03, 2.34 A) &rst ixpk= 2282, nxpk= 20, iat= 810, 216, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 20-3:2283 19 GLN HB- 4.50 (# 2283:20 Single Ambig) &rst ixpk= 2283, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 280, 281, 316, igr2= 272, 273, &end # # 19 GLN HN 19 GLN HB- 4.50 (# 2284:20 Unique 2.26, 3.17 A) &rst ixpk= 2284, nxpk= 20, iat= 268, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 272, 273, &end # # 0 AMB 20-3:2285 0 AMB 20-1:2285 2.80 (# 2285:20 Double Ambig) &rst ixpk= 2285, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 829, 98, igr2= 833, 834, 102, &end # # 62 VAL HN 62 VAL HB 4.50 (# 2286:20 Unique 2.48, 2.72 A) &rst ixpk= 2286, nxpk= 20, iat= 915, 919, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 57 GLU HA 57 GLU HB+ 3.50 (# 2287:20 Unique 2.38, 2.76 A) &rst ixpk= 2287, nxpk= 20, iat= 831, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 833, 834, &end # # 58 VAL HN 57 GLU HB+ 4.50 (# 2288:20 Unique 4.16, 4.38 A) &rst ixpk= 2288, nxpk= 20, iat= 844, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 833, 834, &end # # 14 LYS HA 57 GLU HB+ 7.00 (# 2289:20 Unique 3.78, 4.73 A) &rst ixpk= 2289, nxpk= 20, iat= 192, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr2= 833, 834, &end # # 0 AMB 20-3:2290 54 VAL HB 3.50 (# 2290:20 Single Ambig) &rst ixpk= 2290, nxpk= 20, iat= -1, 798, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 794, 249, &end # # 80 GLN HN 0 AMB 20-1:2291 4.50 (# 2291:20 Single Ambig) &rst ixpk= 2291, nxpk= 20, iat=1196, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2=1200,1201,1200,1201, &end # # 59 GLN HN 59 GLN HB+ 4.50 (# 2295:20 Unique 2.30, 3.22 A) &rst ixpk= 2295, nxpk= 20, iat= 860, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 864, 865, &end # # 68 GLU HN 67 GLU HB- 5.50 (# 2296:20 Unique 2.85, 3.46 A) &rst ixpk= 2296, nxpk= 20, iat=1003, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 992, 993, &end # # 59 GLN HN 59 GLN HB- 7.00 (# 2298:20 Unique 2.30, 3.22 A) &rst ixpk= 2298, nxpk= 20, iat= 860, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr2= 864, 865, &end # # 0 AMB 20-3:2299 59 GLN HB- 3.50 (# 2299:20 Single Ambig) &rst ixpk= 2299, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 862, 171, igr2= 864, 865, &end # # 60 VAL HN 59 GLN HB- 5.50 (# 2300:20 Unique 2.39, 3.66 A) &rst ixpk= 2300, nxpk= 20, iat= 877, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 864, 865, &end # # 68 GLU HN 0 AMB 20-1:2301 3.50 (# 2301:20 Single Ambig) &rst ixpk= 2301, nxpk= 20, iat=1003, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr2=1007,1008,1007,1008, &end # # 67 GLU HN 67 GLU HB+ 5.50 (# 2302:20 Unique 2.21, 3.00 A) &rst ixpk= 2302, nxpk= 20, iat= 988, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 992, 993, &end # # 67 GLU HN 67 GLU HB- 4.50 (# 2305:20 Unique 2.21, 3.00 A) &rst ixpk= 2305, nxpk= 20, iat= 988, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 992, 993, &end # # 75 SER HA 0 AMB 20-1:2309 4.50 (# 2309:20 Single Ambig) &rst ixpk= 2309, nxpk= 20, iat=1120, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2= 564, 565, 564, 565, &end # # 69 LYS HN 0 AMB 20-1:2310 4.50 (# 2310:20 Single Ambig) &rst ixpk= 2310, nxpk= 20, iat=1018, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2=1007,1008,1007,1008, &end # # 66 ASP HN 0 AMB 20-1:2311 5.50 (# 2311:20 Single Ambig) &rst ixpk= 2311, nxpk= 20, iat= 976, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 992, 993,1007,1008,1007,1008, &end # # 50 GLU HN 50 GLU HB- 4.50 (# 2313:20 Unique 2.13, 3.02 A) &rst ixpk= 2313, nxpk= 20, iat= 732, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 736, 737, &end # # 29 GLU HN 29 GLU HB+ 4.50 (# 2315:20 Unique 2.93, 3.76 A) &rst ixpk= 2315, nxpk= 20, iat= 410, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 414, 415, &end # # 77 ARG HN 77 ARG HB+ 4.50 (# 2318:20 Unique 2.33, 3.04 A) &rst ixpk= 2318, nxpk= 20, iat=1148, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1152,1153, &end # # 77 ARG HN 77 ARG HB- 5.50 (# 2319:20 Unique 2.33, 3.04 A) &rst ixpk= 2319, nxpk= 20, iat=1148, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1152,1153, &end # # 5 PHE HD 0 AMB 20-1:2322 5.50 (# 2322:20 Single Ambig) &rst ixpk= 2322, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1= 71, 79, igr2= 51, 52, 51, 52, &end # # 37 ILE HN 0 AMB 20-1:2327 4.50 (# 2327:20 Single Ambig) &rst ixpk= 2327, nxpk= 20, iat= 530, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2= 540, 541, 540, 541, &end # # 25 VAL MGX 25 VAL HA 4.50 (# 2335:20 Unique 2.28, 3.11 A) &rst ixpk= 2335, nxpk= 20, iat= -1, 355, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 359, 360, 361, 363, 364, 365, &end # # 0 AMB 20-3:2337 38 SER HA 3.50 (# 2337:20 Single Ambig) &rst ixpk= 2337, nxpk= 20, iat= -1, 551, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 553, 554, 553, 554, &end # # 0 AMB 20-3:2338 38 SER HA 4.50 (# 2338:20 Single Ambig) &rst ixpk= 2338, nxpk= 20, iat= -1, 551, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 536, 537, 538, 581, 582, 583, 585, 586, 587, &end # # 72 ILE QD1 72 ILE HG1+ 3.50 (# 2340:20 Unique 2.20, 2.62 A) &rst ixpk= 2340, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1082,1083,1084, igr2=1079,1080, &end # # 0 AMB 20-3:2342 0 AMB 20-1:2342 4.50 (# 2342:20 Double Ambig) &rst ixpk= 2342, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.58, r4= 9.08, igr1= 966, 967, 968, 970, 971, 972, 966, 967, 968, 970, 971, 972, igr2=1079,1080,1079,1080, &end # # 72 ILE HA 72 ILE HG1+ 5.50 (# 2343:20 Unique 2.57, 3.02 A) &rst ixpk= 2343, nxpk= 20, iat=1071, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1079,1080, &end # # 0 AMB 20-3:2352 3 ALA MB 4.50 (# 2352:20 Single Ambig) &rst ixpk= 2352, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1=1079,1080, 446, 447, 448, igr2= 35, 36, 37, &end # # 4 LYS HG+ 3 ALA MB 4.50 (# 2353:20 Unique 4.03, 6.68 A) &rst ixpk= 2353, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 48, 49, igr2= 35, 36, 37, &end # # 0 AMB 20-3:2356 4 LYS HG- 4.50 (# 2356:20 Single Ambig) &rst ixpk= 2356, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 51, 52, 51, 52, igr2= 48, 49, &end # # 5 PHE HN 5 PHE HB+ 7.00 (# 2358:20 Unique 2.18, 3.00 A) &rst ixpk= 2358, nxpk= 20, iat= 63, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr2= 67, 68, &end # # 10 VAL HN 9 SER HA 3.50 (# 2359:20 Unique 2.23, 2.48 A) &rst ixpk= 2359, nxpk= 20, iat= 132, 123, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-3:2363 0 AMB 20-1:2363 3.50 (# 2363:20 Double Ambig) &rst ixpk= 2363, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=2014,2015,2014,2015, 897, 898, igr2=2011,2012,2011,2012, 136, &end # # 11 TYR HD 11 TYR HA 4.50 (# 2372:20 Unique 2.22, 3.73 A) &rst ixpk= 2372, nxpk= 20, iat= -1, 150, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 156, 165, &end # # 12 THR HN 11 TYR HA 4.50 (# 2373:20 Unique 2.22, 2.37 A) &rst ixpk= 2373, nxpk= 20, iat= 169, 150, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 11 TYR HN 11 TYR HA 4.50 (# 2374:20 Unique 2.77, 2.90 A) &rst ixpk= 2374, nxpk= 20, iat= 148, 150, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 11 TYR HA 11 TYR HB+ 3.50 (# 2375:20 Unique 2.24, 2.66 A) &rst ixpk= 2375, nxpk= 20, iat= 150, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 152, 153, &end # # 11 TYR HA 11 TYR HB- 4.50 (# 2376:20 Unique 2.24, 2.66 A) &rst ixpk= 2376, nxpk= 20, iat= 150, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 152, 153, &end # # 0 AMB 20-3:2379 12 THR MG2 3.50 (# 2379:20 Single Ambig) &rst ixpk= 2379, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 846, 185, 186, igr2= 175, 176, 177, &end # # 0 AMB 20-3:2384 18 LEU HA 4.50 (# 2384:20 Single Ambig) &rst ixpk= 2384, nxpk= 20, iat= -1, 251, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 258, 259, 260, 262, 263, 264, 258, 259, 260, 262, 263, 264, &end # # 18 LEU HB- 18 LEU HA 3.50 (# 2385:20 Unique 2.29, 2.70 A) &rst ixpk= 2385, nxpk= 20, iat= -1, 251, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 253, 254, &end # # 18 LEU HB+ 18 LEU HA 5.50 (# 2386:20 Unique 2.29, 2.70 A) &rst ixpk= 2386, nxpk= 20, iat= -1, 251, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 253, 254, &end # # 19 GLN HN 18 LEU HA 4.50 (# 2387:20 Unique 2.14, 2.23 A) &rst ixpk= 2387, nxpk= 20, iat= 268, 251, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 20-3:2388 18 LEU HA 5.50 (# 2388:20 Single Ambig) &rst ixpk= 2388, nxpk= 20, iat= -1, 251, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 249, 333, &end # # 0 AMB 20-3:2389 0 AMB 20-1:2389 4.50 (# 2389:20 Double Ambig) &rst ixpk= 2389, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.53, r4=10.03, igr1= 705, 706, 707, 800, 801, 802, 804, 805, 806, 800, 801, 802, 804, 805, 806, igr2= 253, 254, 253, 254, 253, 254, &end # # 18 LEU HA 18 LEU HB+ 4.50 (# 2390:20 Unique 2.29, 2.70 A) &rst ixpk= 2390, nxpk= 20, iat= 251, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 253, 254, &end # # 18 LEU HA 18 LEU HB- 4.50 (# 2391:20 Unique 2.29, 2.70 A) &rst ixpk= 2391, nxpk= 20, iat= 251, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 253, 254, &end # # 0 AMB 20-3:2392 18 LEU HB- 3.50 (# 2392:20 Single Ambig) &rst ixpk= 2392, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.14, r4= 5.64, igr1= 709, 710, 709, 710, 256, igr2= 253, 254, &end # # 18 LEU HA 19 GLN HA 4.50 (# 2393:20 Unique 4.39, 4.43 A) &rst ixpk= 2393, nxpk= 20, iat= 251, 270, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 20-3:2396 26 ALA HA 5.50 (# 2396:20 Single Ambig) &rst ixpk= 2396, nxpk= 20, iat= -1, 371, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 461, 462, 461, 462, &end # # 32 GLN HA 26 ALA HA 4.50 (# 2397:20 Unique 2.00, 2.25 A) &rst ixpk= 2397, nxpk= 20, iat= 456, 371, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 27 LEU HN 26 ALA HA 4.50 (# 2398:20 Unique 2.14, 2.20 A) &rst ixpk= 2398, nxpk= 20, iat= 379, 371, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 13 GLY HA+ 27 LEU HA 4.50 (# 2399:20 Unique 2.03, 3.21 A) &rst ixpk= 2399, nxpk= 20, iat= -1, 381, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 185, 186, &end # # 26 ALA HA 32 GLN HA 3.50 (# 2402:20 Unique 2.00, 2.25 A) &rst ixpk= 2402, nxpk= 20, iat= 371, 456, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 38 SER HA 0 AMB 20-1:2409 2.80 (# 2409:20 Single Ambig) &rst ixpk= 2409, nxpk= 20, iat= 551, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr2= 553, 554, 553, 554, &end # # 71 LYS HB+ 67 GLU HB+ 7.00 (# 2411:20 Unique 8.72, 9.79 A) &rst ixpk= 2411, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32, igr1=1051,1052, igr2= 992, 993, &end # # 52 LEU HA 40 VAL MGY 4.50 (# 2412:20 Unique 5.33, 7.94 A) &rst ixpk= 2412, nxpk= 20, iat= 766, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 581, 582, 583, 585, 586, 587, &end # # 42 HIS HA 42 HIS HB- 4.50 (# 2419:20 Unique 2.37, 2.62 A) &rst ixpk= 2419, nxpk= 20, iat= 607, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 609, 610, &end # # 42 HIS HB- 42 HIS HA 2.80 (# 2424:20 Unique 2.37, 2.62 A) &rst ixpk= 2424, nxpk= 20, iat= -1, 607, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 609, 610, &end # # 0 AMB 20-3:2428 0 AMB 20-1:2428 2.80 (# 2428:20 Double Ambig) &rst ixpk= 2428, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59, igr1= 672, 673, 672, 673, 672, 673, igr2= 669, 670, 669, 670, 669, 670, &end # # 18 LEU MDY 49 ASN HA 4.50 (# 2436:20 Unique 2.00, 3.64 A) &rst ixpk= 2436, nxpk= 20, iat= -1, 720, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 258, 259, 260, 262, 263, 264, &end # # 52 LEU HB- 49 ASN HA 5.50 (# 2437:20 Unique 3.45, 4.69 A) &rst ixpk= 2437, nxpk= 20, iat= -1, 720, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 768, 769, &end # # 0 AMB 20-3:2438 0 AMB 20-1:2438 7.00 (# 2438:20 Double Ambig) &rst ixpk= 2438, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr1=1054,1055, 256, igr2=1049, 720, &end # # 0 AMB 20-3:2439 0 AMB 20-1:2439 4.50 (# 2439:20 Double Ambig) &rst ixpk= 2439, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1=1057,1058,1057,1058,1051,1052, 253, 254, igr2=1049, 720, &end # # 71 LYS HB+ 71 LYS HA 4.50 (# 2440:20 Unique 2.41, 2.78 A) &rst ixpk= 2440, nxpk= 20, iat= -1,1049, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1051,1052, &end # # 49 ASN HB- 49 ASN HA 4.50 (# 2441:20 Unique 2.30, 2.57 A) &rst ixpk= 2441, nxpk= 20, iat= -1, 720, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 722, 723, &end # # 49 ASN HB+ 49 ASN HA 4.50 (# 2442:20 Unique 2.30, 2.57 A) &rst ixpk= 2442, nxpk= 20, iat= -1, 720, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 722, 723, &end # # 0 AMB 20-3:2444 0 AMB 20-1:2444 5.50 (# 2444:20 Double Ambig) &rst ixpk= 2444, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1047, 747, igr2=1049, 720, &end # # 49 ASN HN 49 ASN HA 5.50 (# 2445:20 Unique 2.79, 2.84 A) &rst ixpk= 2445, nxpk= 20, iat= 718, 720, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 72 ILE HN 71 LYS HA 4.50 (# 2459:20 Unique 2.14, 2.27 A) &rst ixpk= 2459, nxpk= 20, iat=1069,1049, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 106 GLN HA 106 GLN HB+ 5.50 (# 2460:20 Unique 2.37, 2.70 A) &rst ixpk= 2460, nxpk= 20, iat=1595, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1597,1598, &end # # 50 GLU HG- 50 GLU HB- 3.50 (# 2463:20 Unique 2.21, 2.66 A) &rst ixpk= 2463, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 739, 740, igr2= 736, 737, &end # # 50 GLU HG+ 50 GLU HB- 4.50 (# 2464:20 Unique 2.21, 2.66 A) &rst ixpk= 2464, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 739, 740, igr2= 736, 737, &end # # 50 GLU HA 50 GLU HG+ 4.50 (# 2465:20 Unique 2.12, 3.31 A) &rst ixpk= 2465, nxpk= 20, iat= 734, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 739, 740, &end # # 0 AMB 20-3:2466 0 AMB 20-1:2466 4.50 (# 2466:20 Double Ambig) &rst ixpk= 2466, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1= 691, 692, 751, 752, igr2= 739, 740, 739, 740, &end # # 0 AMB 20-3:2474 52 LEU HA 5.50 (# 2474:20 Single Ambig) &rst ixpk= 2474, nxpk= 20, iat= -1, 766, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 709, 710, 709, 710, &end # # 0 AMB 20-3:2475 52 LEU HA 7.00 (# 2475:20 Single Ambig) &rst ixpk= 2475, nxpk= 20, iat= -1, 766, r1= 1.30, r2= 1.80, r3= 9.15, r4= 9.65, igr1= 256, 709, 710, 709, 710, &end # # 0 AMB 20-3:2484 52 LEU MDX 2.80 (# 2484:20 Single Ambig) &rst ixpk= 2484, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.71, r4= 6.21, igr1= 850, 851, 852, 854, 855, 856, 258, 259, 260, 262, 263, 264, igr2= 773, 774, 775, 777, 778, 779, &end # # 53 SER HN 53 SER HA 4.50 (# 2487:20 Unique 2.93, 2.94 A) &rst ixpk= 2487, nxpk= 20, iat= 783, 785, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 54 VAL HN 53 SER HA 3.50 (# 2488:20 Unique 2.14, 2.18 A) &rst ixpk= 2488, nxpk= 20, iat= 794, 785, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 18 LEU HB+ 54 VAL MGY 4.50 (# 2490:20 Unique 2.22, 5.57 A) &rst ixpk= 2490, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 253, 254, igr2= 800, 801, 802, 804, 805, 806, &end # # 53 SER HB- 54 VAL MGY 5.50 (# 2491:20 Unique 4.13, 6.98 A) &rst ixpk= 2491, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 787, 788, igr2= 800, 801, 802, 804, 805, 806, &end # # 18 LEU HA 54 VAL MGY 7.00 (# 2492:20 Unique 3.74, 6.18 A) &rst ixpk= 2492, nxpk= 20, iat= 251, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr2= 800, 801, 802, 804, 805, 806, &end # # 0 AMB 20-3:2495 0 AMB 20-1:2495 4.50 (# 2495:20 Double Ambig) &rst ixpk= 2495, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.84, r4= 8.34, igr1= 218, 219, 220, 222, 223, 224, 386, igr2= 833, 834, 833, 834, &end # # 0 AMB 20-3:2496 0 AMB 20-1:2496 2.80 (# 2496:20 Double Ambig) &rst ixpk= 2496, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59, igr1= 836, 837,1313,1314,1313,1314, igr2= 833, 834,1310,1311,1310,1311, &end # # 58 VAL HA 58 VAL HB 4.50 (# 2504:20 Unique 2.42, 2.67 A) &rst ixpk= 2504, nxpk= 20, iat= 846, 848, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 57 GLU HA 58 VAL MGY 4.50 (# 2505:20 Unique 3.80, 5.41 A) &rst ixpk= 2505, nxpk= 20, iat= 831, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 850, 851, 852, 854, 855, 856, &end # # 0 AMB 20-3:2507 58 VAL MGY 3.50 (# 2507:20 Single Ambig) &rst ixpk= 2507, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1=1139,1140,1139,1140, igr2= 850, 851, 852, 854, 855, 856, &end # # 0 AMB 20-3:2508 58 VAL MGY 3.50 (# 2508:20 Single Ambig) &rst ixpk= 2508, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1= 218, 219, 220, 222, 223, 224, 773, 774, 775, 777, 778, 779, igr2= 850, 851, 852, 854, 855, 856, &end # # 0 AMB 20-3:2509 58 VAL MGY 2.80 (# 2509:20 Single Ambig) &rst ixpk= 2509, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.71, r4= 6.21, igr1= 359, 360, 361, 363, 364, 365, 883, 884, 885, 887, 888, 889, igr2= 850, 851, 852, 854, 855, 856, &end # # 0 AMB 20-3:2514 0 AMB 20-1:2514 4.50 (# 2514:20 Double Ambig) &rst ixpk= 2514, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1= 864, 865, 836, 837, igr2= 867, 868, 867, 868, &end # # 76 ILE HA 60 VAL HA 3.50 (# 2515:20 Unique 3.59, 4.29 A) &rst ixpk= 2515, nxpk= 20, iat=1131, 879, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 7 VAL HA 62 VAL HB 4.50 (# 2518:20 Unique 2.27, 4.03 A) &rst ixpk= 2518, nxpk= 20, iat= 100, 919, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 57 GLU HB+ 12 THR MG2 4.50 (# 2522:20 Unique 4.18, 6.00 A) &rst ixpk= 2522, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 833, 834, igr2= 175, 176, 177, &end # # 0 AMB 20-3:2523 0 AMB 20-1:2523 4.50 (# 2523:20 Double Ambig) &rst ixpk= 2523, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68, igr1= 499, 952, 962, igr2= 503, 504, 505, 507, 508, 509, 921, 922, 923, 925, 926, 927, &end # # 63 LEU MDY 0 AMB 20-1:2524 3.50 (# 2524:20 Single Ambig) &rst ixpk= 2524, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1= 940, 941, 942, 944, 945, 946, igr2= 935, 936, 935, 936, &end # # 64 ALA HN 63 LEU MDX 7.00 (# 2525:20 Unique 2.40, 4.59 A) &rst ixpk= 2525, nxpk= 20, iat= 950, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr2= 940, 941, 942, 944, 945, 946, &end # # 0 AMB 20-3:2527 0 AMB 20-1:2527 2.80 (# 2527:20 Double Ambig) &rst ixpk= 2527, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.11, r4= 6.61, igr1= 258, 259, 260, 262, 263, 264,1075,1076,1077, igr2= 800, 801, 802, 804, 805, 806, 966, 967, 968, 970, 971, 972, &end # # 66 ASP HA 66 ASP HB+ 4.50 (# 2528:20 Unique 2.58, 2.82 A) &rst ixpk= 2528, nxpk= 20, iat= 978, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 980, 981, &end # # 66 ASP HA 66 ASP HB- 3.50 (# 2529:20 Unique 2.58, 2.82 A) &rst ixpk= 2529, nxpk= 20, iat= 978, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 980, 981, &end # # 68 GLU HG+ 69 LYS HB+ 5.50 (# 2530:20 Unique 3.72, 6.68 A) &rst ixpk= 2530, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1010,1011, igr2=1022,1023, &end # # 0 AMB 20-3:2531 0 AMB 20-1:2531 4.50 (# 2531:20 Double Ambig) &rst ixpk= 2531, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68, igr1=1054,1055,1106, 954, 955, 956, igr2=1079,1080,1079,1080,1079,1080, &end # # 72 ILE QD1 72 ILE HG1- 3.50 (# 2533:20 Unique 2.20, 2.62 A) &rst ixpk= 2533, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1082,1083,1084, igr2=1079,1080, &end # # 0 AMB 20-3:2542 0 AMB 20-1:2542 3.50 (# 2542:20 Double Ambig) &rst ixpk= 2542, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06, igr1=1176,1177,1178, 938, igr2=1122,1123,1122,1123, &end # # 75 SER HN 75 SER HB+ 5.50 (# 2544:20 Unique 2.42, 3.24 A) &rst ixpk= 2544, nxpk= 20, iat=1118, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1122,1123, &end # # 60 VAL MGY 76 ILE HA 5.50 (# 2545:20 Unique 2.91, 6.00 A) &rst ixpk= 2545, nxpk= 20, iat= -1,1131, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 883, 884, 885, 887, 888, 889, &end # # 76 ILE QD1 76 ILE HA 4.50 (# 2546:20 Unique 2.03, 3.53 A) &rst ixpk= 2546, nxpk= 20, iat= -1,1131, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1142,1143,1144, &end # # 76 ILE QG2 76 ILE HA 4.50 (# 2547:20 Unique 2.23, 3.07 A) &rst ixpk= 2547, nxpk= 20, iat= -1,1131, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1135,1136,1137, &end # # 79 THR MG2 76 ILE HA 4.50 (# 2548:20 Unique 1.99, 2.89 A) &rst ixpk= 2548, nxpk= 20, iat= -1,1131, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1188,1189,1190, &end # # 0 AMB 20-3:2549 76 ILE HA 4.50 (# 2549:20 Single Ambig) &rst ixpk= 2549, nxpk= 20, iat= -1,1131, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 879,1120, &end # # 8 GLY HN 78 ALA MB 7.00 (# 2560:20 Unique 6.74, 8.69 A) &rst ixpk= 2560, nxpk= 20, iat= 114, -1, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr2=1176,1177,1178, &end # # 76 ILE HN 78 ALA MB 5.50 (# 2562:20 Unique 4.99, 6.17 A) &rst ixpk= 2562, nxpk= 20, iat=1129, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2=1176,1177,1178, &end # # 80 GLN HA 0 AMB 20-1:2563 4.50 (# 2563:20 Single Ambig) &rst ixpk= 2563, nxpk= 20, iat=1198, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2=1203,1204,1203,1204, &end # # 128 ILE QG2 128 ILE HG1- 4.50 (# 2582:20 Unique 2.02, 3.35 A) &rst ixpk= 2582, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1972,1973,1974, igr2=1976,1977, &end # # 4 LYS HG- 4 LYS HB+ 4.50 (# 2583:20 Unique 2.23, 2.67 A) &rst ixpk= 2583, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 48, 49, igr2= 45, 46, &end # # 5 PHE HN 4 LYS HB- 5.50 (# 2585:20 Unique 2.15, 3.60 A) &rst ixpk= 2585, nxpk= 20, iat= 63, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 45, 46, &end # # 4 LYS HA 4 LYS HG- 4.50 (# 2586:20 Unique 2.23, 3.10 A) &rst ixpk= 2586, nxpk= 20, iat= 43, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 48, 49, &end # # 4 LYS HB- 4 LYS HG- 4.50 (# 2587:20 Unique 2.23, 2.67 A) &rst ixpk= 2587, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 45, 46, igr2= 48, 49, &end # # 0 AMB 20-3:2588 0 AMB 20-1:2588 2.80 (# 2588:20 Double Ambig) &rst ixpk= 2588, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 897, 898,1176,1177,1178, igr2= 906, 907, 906, 907, 906, 907, &end # # 62 VAL HN 0 AMB 20-1:2589 7.00 (# 2589:20 Single Ambig) &rst ixpk= 2589, nxpk= 20, iat= 915, -1, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32, igr2= 906, 907, 906, 907, &end # # 8 GLY HN 0 AMB 20-1:2590 5.50 (# 2590:20 Single Ambig) &rst ixpk= 2590, nxpk= 20, iat= 114, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr2= 906, 907, 906, 907, &end # # 0 AMB 20-3:2591 5 PHE HA 7.00 (# 2591:20 Single Ambig) &rst ixpk= 2591, nxpk= 20, iat= -1, 65, r1= 1.30, r2= 1.80, r3=10.10, r4=10.60, igr1=1082,1083,1084,1108,1109,1110,1112,1113,1114, &end # # 27 LEU MDX 5 PHE HB- 7.00 (# 2592:20 Unique 4.78, 7.95 A) &rst ixpk= 2592, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.59, r4=11.09, igr1= 388, 389, 390, 392, 393, 394, igr2= 67, 68, &end # # 27 LEU MDX 5 PHE HB+ 7.00 (# 2593:20 Unique 4.78, 7.95 A) &rst ixpk= 2593, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.59, r4=11.09, igr1= 388, 389, 390, 392, 393, 394, igr2= 67, 68, &end # # 5 PHE HD 5 PHE HB- 5.50 (# 2594:20 Unique 2.28, 3.05 A) &rst ixpk= 2594, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 71, 79, igr2= 67, 68, &end # # 5 PHE HD 5 PHE HB+ 5.50 (# 2595:20 Unique 2.28, 3.05 A) &rst ixpk= 2595, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 71, 79, igr2= 67, 68, &end # # 0 AMB 20-3:2596 0 AMB 20-1:2596 4.50 (# 2596:20 Double Ambig) &rst ixpk= 2596, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1= 125, 126, 125, 126, igr2= 87, 88, 87, 88, &end # # 7 VAL HN 0 AMB 20-1:2597 3.50 (# 2597:20 Single Ambig) &rst ixpk= 2597, nxpk= 20, iat= 98, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr2= 87, 88, 87, 88, &end # # 7 VAL MGY 0 AMB 20-1:2600 3.50 (# 2600:20 Single Ambig) &rst ixpk= 2600, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1= 104, 105, 106, 108, 109, 110, igr2= 87, 88, 87, 88, &end # # 7 VAL MGX 0 AMB 20-1:2601 3.50 (# 2601:20 Single Ambig) &rst ixpk= 2601, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1= 104, 105, 106, 108, 109, 110, igr2= 87, 88, 87, 88, &end # # 9 SER HN 8 GLY HA+ 5.50 (# 2602:20 Unique 2.85, 3.24 A) &rst ixpk= 2602, nxpk= 20, iat= 121, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 116, 117, &end # # 62 VAL MGY 9 SER HB+ 5.50 (# 2604:20 Unique 3.11, 7.42 A) &rst ixpk= 2604, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 921, 922, 923, 925, 926, 927, igr2= 125, 126, &end # # 9 SER HN 9 SER HB+ 4.50 (# 2605:20 Unique 2.41, 3.15 A) &rst ixpk= 2605, nxpk= 20, iat= 121, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 125, 126, &end # # 0 AMB 20-3:2607 0 AMB 20-1:2607 4.50 (# 2607:20 Double Ambig) &rst ixpk= 2607, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.18, r4= 9.68, igr1= 921, 922, 923, 925, 926, 927, 800, 801, 802, 804, 805, 806, 800, 801, 802, 804, 805, 806, igr2= 125, 126, 787, 788, &end # # 10 VAL HN 9 SER HB- 3.50 (# 2608:20 Unique 1.95, 2.90 A) &rst ixpk= 2608, nxpk= 20, iat= 132, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 125, 126, &end # # 11 TYR HD 10 VAL HA 7.00 (# 2609:20 Unique 3.08, 5.61 A) &rst ixpk= 2609, nxpk= 20, iat= -1, 134, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 156, 165, &end # # 61 LYS HB- 10 VAL HA 4.50 (# 2610:20 Unique 2.07, 3.48 A) &rst ixpk= 2610, nxpk= 20, iat= -1, 134, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 897, 898, &end # # 0 AMB 20-3:2611 10 VAL HB 5.50 (# 2611:20 Single Ambig) &rst ixpk= 2611, nxpk= 20, iat= -1, 136, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 148, 877, &end # # 5 PHE HD 11 TYR HB+ 4.50 (# 2613:20 Unique 2.00, 6.01 A) &rst ixpk= 2613, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 71, 79, igr2= 152, 153, &end # # 0 AMB 20-3:2614 12 THR HA 5.50 (# 2614:20 Single Ambig) &rst ixpk= 2614, nxpk= 20, iat= -1, 171, r1= 1.30, r2= 1.80, r3= 8.54, r4= 9.04, igr1= 850, 851, 852, 854, 855, 856, 383, 384,1108,1109, 1110,1112,1113,1114, &end # # 13 GLY HN 12 THR HB 4.50 (# 2618:20 Unique 3.32, 4.06 A) &rst ixpk= 2618, nxpk= 20, iat= 183, 173, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 11 TYR HB+ 12 THR MG2 5.50 (# 2620:20 Unique 6.24, 7.51 A) &rst ixpk= 2620, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 152, 153, igr2= 175, 176, 177, &end # # 14 LYS HA 12 THR MG2 5.50 (# 2621:20 Unique 5.04, 6.80 A) &rst ixpk= 2621, nxpk= 20, iat= 192, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 175, 176, 177, &end # # 0 AMB 20-3:2622 0 AMB 20-1:2622 5.50 (# 2622:20 Double Ambig) &rst ixpk= 2622, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.58, r4=10.08, igr1= 197, 198, 175, 176, 177,1054,1055, igr2= 185, 186, 473, 474, &end # # 0 AMB 20-3:2623 13 GLY HA- 5.50 (# 2623:20 Single Ambig) &rst ixpk= 2623, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.07, r4= 8.57, igr1= 197, 198, 175, 176, 177, igr2= 185, 186, &end # # 27 LEU HA 13 GLY HA- 4.50 (# 2624:20 Unique 2.03, 3.21 A) &rst ixpk= 2624, nxpk= 20, iat= 381, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 185, 186, &end # # 14 LYS HN 13 GLY HA- 4.50 (# 2625:20 Unique 2.14, 2.59 A) &rst ixpk= 2625, nxpk= 20, iat= 190, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 185, 186, &end # # 75 SER HN 74 LEU HA 3.50 (# 2626:20 Unique 2.19, 2.29 A) &rst ixpk= 2626, nxpk= 20, iat=1118,1101, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 76 ILE HN 61 LYS HB+ 7.00 (# 2628:20 Unique 5.23, 8.28 A) &rst ixpk= 2628, nxpk= 20, iat=1129, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr2= 897, 898, &end # # 0 AMB 20-3:2629 0 AMB 20-1:2629 5.50 (# 2629:20 Double Ambig) &rst ixpk= 2629, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.99, r4=10.49, igr1= 203, 204, 203, 204, 203, 204, igr2= 194, 195, 194, 195, 194, 195, &end # # 57 GLU HA 14 LYS HG+ 5.50 (# 2632:20 Unique 2.00, 3.09 A) &rst ixpk= 2632, nxpk= 20, iat= 831, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 197, 198, &end # # 0 AMB 20-3:2633 0 AMB 20-1:2633 5.50 (# 2633:20 Double Ambig) &rst ixpk= 2633, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1= 212, 183, igr2= 197, 198, 197, 198, &end # # 0 AMB 20-3:2634 14 LYS HG- 5.50 (# 2634:20 Single Ambig) &rst ixpk= 2634, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 212, 183, igr2= 197, 198, &end # # 14 LYS HA 15 VAL HB 5.50 (# 2636:20 Unique 4.74, 4.83 A) &rst ixpk= 2636, nxpk= 20, iat= 192, 216, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 14 LYS HA 15 VAL MGX 5.50 (# 2637:20 Unique 3.62, 5.59 A) &rst ixpk= 2637, nxpk= 20, iat= 192, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 218, 219, 220, 222, 223, 224, &end # # 19 GLN HN 18 LEU HB- 4.50 (# 2639:20 Unique 2.42, 3.65 A) &rst ixpk= 2639, nxpk= 20, iat= 268, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 253, 254, &end # # 0 AMB 20-3:2640 18 LEU HB- 7.00 (# 2640:20 Single Ambig) &rst ixpk= 2640, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32, igr1= 249, 285, igr2= 253, 254, &end # # 54 VAL HB 18 LEU MDX 5.50 (# 2641:20 Unique 2.09, 5.35 A) &rst ixpk= 2641, nxpk= 20, iat= 798, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 258, 259, 260, 262, 263, 264, &end # # 15 VAL HB 18 LEU MDX 5.50 (# 2643:20 Unique 4.10, 6.46 A) &rst ixpk= 2643, nxpk= 20, iat= 216, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 258, 259, 260, 262, 263, 264, &end # # 49 ASN HB- 18 LEU MDX 5.50 (# 2644:20 Unique 2.01, 5.21 A) &rst ixpk= 2644, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 722, 723, igr2= 258, 259, 260, 262, 263, 264, &end # # 18 LEU HA 18 LEU MDX 2.80 (# 2645:20 Unique 2.01, 4.07 A) &rst ixpk= 2645, nxpk= 20, iat= 251, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 258, 259, 260, 262, 263, 264, &end # # 0 AMB 20-3:2646 19 GLN HA 5.50 (# 2646:20 Single Ambig) &rst ixpk= 2646, nxpk= 20, iat= -1, 270, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 258, 259, 260, 262, 263, 264, 258, 259, 260, 262, 263, 264, &end # # 0 AMB 20-3:2647 19 GLN HA 5.50 (# 2647:20 Single Ambig) &rst ixpk= 2647, nxpk= 20, iat= -1, 270, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 253, 254, 703, &end # # 20 ALA HA 19 GLN HA 5.50 (# 2648:20 Unique 4.29, 4.39 A) &rst ixpk= 2648, nxpk= 20, iat= 287, 270, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 19 GLN HE2+ 19 GLN HA 5.50 (# 2649:20 Unique 2.78, 4.64 A) &rst ixpk= 2649, nxpk= 20, iat= -1, 270, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 280, 281, &end # # 19 GLN HG- 19 GLN HB+ 3.50 (# 2650:20 Unique 2.21, 2.64 A) &rst ixpk= 2650, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 275, 276, igr2= 272, 273, &end # # 21 TYR HN 19 GLN HB+ 4.50 (# 2652:20 Unique 2.14, 2.90 A) &rst ixpk= 2652, nxpk= 20, iat= 295, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 272, 273, &end # # 19 GLN HE2- 19 GLN HB+ 7.00 (# 2653:20 Unique 1.95, 4.23 A) &rst ixpk= 2653, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32, igr1= 280, 281, igr2= 272, 273, &end # # 19 GLN HN 19 GLN HB+ 5.50 (# 2654:20 Unique 2.26, 3.17 A) &rst ixpk= 2654, nxpk= 20, iat= 268, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 272, 273, &end # # 19 GLN HB+ 19 GLN HG- 4.50 (# 2655:20 Unique 2.21, 2.64 A) &rst ixpk= 2655, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 272, 273, igr2= 275, 276, &end # # 19 GLN HN 19 GLN HG- 7.00 (# 2657:20 Unique 2.56, 4.00 A) &rst ixpk= 2657, nxpk= 20, iat= 268, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr2= 275, 276, &end # # 19 GLN HE2- 19 GLN HG- 7.00 (# 2658:20 Unique 2.12, 3.21 A) &rst ixpk= 2658, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32, igr1= 280, 281, igr2= 275, 276, &end # # 19 GLN HE2- 19 GLN HG+ 7.00 (# 2659:20 Unique 2.12, 3.21 A) &rst ixpk= 2659, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32, igr1= 280, 281, igr2= 275, 276, &end # # 21 TYR HN 20 ALA HA 4.50 (# 2660:20 Unique 3.13, 3.37 A) &rst ixpk= 2660, nxpk= 20, iat= 295, 287, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 21 TYR HB+ 20 ALA MB 5.50 (# 2661:20 Unique 4.09, 6.07 A) &rst ixpk= 2661, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 299, 300, igr2= 289, 290, 291, &end # # 0 AMB 20-3:2663 20 ALA MB 5.50 (# 2663:20 Single Ambig) &rst ixpk= 2663, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 316, 280, 281, igr2= 289, 290, 291, &end # # 22 GLY HN 21 TYR HA 5.50 (# 2665:20 Unique 3.01, 3.41 A) &rst ixpk= 2665, nxpk= 20, iat= 316, 297, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 113 ASP HN 113 ASP HA 4.50 (# 2667:20 Unique 2.27, 2.79 A) &rst ixpk= 2667, nxpk= 20, iat=1706,1708, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 37 ILE QG2 21 TYR HB+ 5.50 (# 2668:20 Unique 3.84, 5.85 A) &rst ixpk= 2668, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 536, 537, 538, igr2= 299, 300, &end # # 37 ILE QG2 21 TYR HB- 5.50 (# 2669:20 Unique 3.84, 5.85 A) &rst ixpk= 2669, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 536, 537, 538, igr2= 299, 300, &end # # 21 TYR HN 21 TYR HB+ 7.00 (# 2670:20 Unique 2.23, 3.10 A) &rst ixpk= 2670, nxpk= 20, iat= 295, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr2= 299, 300, &end # # 21 TYR HN 21 TYR HB- 4.50 (# 2671:20 Unique 2.23, 3.10 A) &rst ixpk= 2671, nxpk= 20, iat= 295, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 299, 300, &end # # 37 ILE HA 22 GLY HA+ 5.50 (# 2672:20 Unique 2.85, 4.11 A) &rst ixpk= 2672, nxpk= 20, iat= 532, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 318, 319, &end # # 37 ILE HA 22 GLY HA- 4.50 (# 2673:20 Unique 2.85, 4.11 A) &rst ixpk= 2673, nxpk= 20, iat= 532, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 318, 319, &end # # 22 GLY HN 22 GLY HA+ 4.50 (# 2674:20 Unique 2.48, 2.79 A) &rst ixpk= 2674, nxpk= 20, iat= 316, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 318, 319, &end # # 37 ILE HN 22 GLY HA+ 4.50 (# 2675:20 Unique 2.77, 3.55 A) &rst ixpk= 2675, nxpk= 20, iat= 530, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 318, 319, &end # # 37 ILE HN 22 GLY HA- 5.50 (# 2676:20 Unique 2.77, 3.55 A) &rst ixpk= 2676, nxpk= 20, iat= 530, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 318, 319, &end # # 0 AMB 20-3:2677 0 AMB 20-1:2677 4.50 (# 2677:20 Double Ambig) &rst ixpk= 2677, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1= 485, 327, 328, 329, igr2= 318, 319, 318, 319, &end # # 23 ALA MB 22 GLY HA- 4.50 (# 2678:20 Unique 4.10, 5.28 A) &rst ixpk= 2678, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 327, 328, 329, igr2= 318, 319, &end # # 37 ILE HB 22 GLY HA+ 5.50 (# 2679:20 Unique 2.89, 3.96 A) &rst ixpk= 2679, nxpk= 20, iat= 534, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 318, 319, &end # # 18 LEU HB- 23 ALA HA 5.50 (# 2680:20 Unique 3.54, 4.70 A) &rst ixpk= 2680, nxpk= 20, iat= -1, 325, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 253, 254, &end # # 24 PHE HB- 23 ALA HA 5.50 (# 2681:20 Unique 4.04, 4.80 A) &rst ixpk= 2681, nxpk= 20, iat= -1, 325, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 337, 338, &end # # 18 LEU HA 23 ALA MB 4.50 (# 2683:20 Unique 2.00, 3.44 A) &rst ixpk= 2683, nxpk= 20, iat= 251, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 327, 328, 329, &end # # 0 AMB 20-3:2684 73 SER HA 4.50 (# 2684:20 Single Ambig) &rst ixpk= 2684, nxpk= 20, iat= -1,1090, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 485,1103,1104, &end # # 74 LEU HB+ 73 SER HA 4.50 (# 2685:20 Unique 4.73, 5.25 A) &rst ixpk= 2685, nxpk= 20, iat= -1,1090, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1103,1104, &end # # 0 AMB 20-3:2686 73 SER HA 4.50 (# 2686:20 Single Ambig) &rst ixpk= 2686, nxpk= 20, iat= -1,1090, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 482, 483,1051,1052, &end # # 17 GLY HN 24 PHE HB+ 5.50 (# 2687:20 Unique 2.70, 3.64 A) &rst ixpk= 2687, nxpk= 20, iat= 242, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 337, 338, &end # # 23 ALA HA 24 PHE HB+ 5.50 (# 2688:20 Unique 4.04, 4.80 A) &rst ixpk= 2688, nxpk= 20, iat= 325, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 337, 338, &end # # 0 AMB 20-3:2689 24 PHE HB- 5.50 (# 2689:20 Single Ambig) &rst ixpk= 2689, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 325, 480, igr2= 337, 338, &end # # 25 VAL MGY 25 VAL HA 4.50 (# 2690:20 Unique 2.28, 3.11 A) &rst ixpk= 2690, nxpk= 20, iat= -1, 355, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 359, 360, 361, 363, 364, 365, &end # # 0 AMB 20-3:2691 45 VAL MGX 4.50 (# 2691:20 Single Ambig) &rst ixpk= 2691, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 751, 752, 691, 692, igr2= 655, 656, 657, 659, 660, 661, &end # # 0 AMB 20-3:2692 45 VAL MGX 5.50 (# 2692:20 Single Ambig) &rst ixpk= 2692, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.49, r4=10.99, igr1= 678, 679, 678, 679, 564, 565, 564, 565, igr2= 655, 656, 657, 659, 660, 661, &end # # 13 GLY HA+ 25 VAL MGY 3.50 (# 2693:20 Unique 2.03, 5.28 A) &rst ixpk= 2693, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 185, 186, igr2= 359, 360, 361, 363, 364, 365, &end # # 15 VAL HB 25 VAL MGX 5.50 (# 2694:20 Unique 4.20, 6.19 A) &rst ixpk= 2694, nxpk= 20, iat= 216, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 359, 360, 361, 363, 364, 365, &end # # 13 GLY HA- 25 VAL MGX 5.50 (# 2695:20 Unique 2.03, 5.28 A) &rst ixpk= 2695, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 185, 186, igr2= 359, 360, 361, 363, 364, 365, &end # # 0 AMB 20-3:2696 25 VAL MGX 5.50 (# 2696:20 Single Ambig) &rst ixpk= 2696, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 183, 212, igr2= 359, 360, 361, 363, 364, 365, &end # # 25 VAL MGY 27 LEU HA 4.50 (# 2697:20 Unique 3.99, 6.62 A) &rst ixpk= 2697, nxpk= 20, iat= -1, 381, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 359, 360, 361, 363, 364, 365, &end # # 31 THR HB 27 LEU HB+ 5.50 (# 2698:20 Unique 2.58, 4.08 A) &rst ixpk= 2698, nxpk= 20, iat= 444, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 383, 384, &end # # 31 THR HB 27 LEU HB- 4.50 (# 2699:20 Unique 2.58, 4.08 A) &rst ixpk= 2699, nxpk= 20, iat= 444, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 383, 384, &end # # 27 LEU HN 27 LEU HB+ 5.50 (# 2700:20 Unique 2.16, 3.10 A) &rst ixpk= 2700, nxpk= 20, iat= 379, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 383, 384, &end # # 27 LEU HN 27 LEU HB- 4.50 (# 2701:20 Unique 2.16, 3.10 A) &rst ixpk= 2701, nxpk= 20, iat= 379, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 383, 384, &end # # 25 VAL MGY 27 LEU HG 4.50 (# 2702:20 Unique 3.64, 6.34 A) &rst ixpk= 2702, nxpk= 20, iat= -1, 386, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 359, 360, 361, 363, 364, 365, &end # # 27 LEU HA 27 LEU HG 5.50 (# 2703:20 Unique 2.54, 3.08 A) &rst ixpk= 2703, nxpk= 20, iat= 381, 386, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 20-3:2704 27 LEU MDX 7.00 (# 2704:20 Single Ambig) &rst ixpk= 2704, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=11.33, r4=11.83, igr1= 400, 214, 962, igr2= 388, 389, 390, 392, 393, 394, &end # # 13 GLY HA+ 27 LEU MDX 5.50 (# 2705:20 Unique 2.11, 5.56 A) &rst ixpk= 2705, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 185, 186, igr2= 388, 389, 390, 392, 393, 394, &end # # 0 AMB 20-3:2706 27 LEU MDX 7.00 (# 2706:20 Single Ambig) &rst ixpk= 2706, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.59, r4=11.09, igr1= 192,1101, igr2= 388, 389, 390, 392, 393, 394, &end # # 28 ASP HN 27 LEU MDX 7.00 (# 2707:20 Unique 3.67, 5.22 A) &rst ixpk= 2707, nxpk= 20, iat= 398, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr2= 388, 389, 390, 392, 393, 394, &end # # 11 TYR HB- 27 LEU MDY 4.50 (# 2708:20 Unique 2.04, 4.76 A) &rst ixpk= 2708, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 152, 153, igr2= 388, 389, 390, 392, 393, 394, &end # # 31 THR HB 27 LEU MDY 5.50 (# 2709:20 Unique 2.05, 5.02 A) &rst ixpk= 2709, nxpk= 20, iat= 444, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 388, 389, 390, 392, 393, 394, &end # # 13 GLY HA+ 27 LEU MDY 4.50 (# 2710:20 Unique 2.11, 5.56 A) &rst ixpk= 2710, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 185, 186, igr2= 388, 389, 390, 392, 393, 394, &end # # 0 AMB 20-3:2711 27 LEU MDY 5.50 (# 2711:20 Single Ambig) &rst ixpk= 2711, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.34, r4= 9.84, igr1= 85, 65, 125, 126, igr2= 388, 389, 390, 392, 393, 394, &end # # 32 GLN HA 27 LEU MDY 5.50 (# 2712:20 Unique 3.64, 5.50 A) &rst ixpk= 2712, nxpk= 20, iat= 456, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 388, 389, 390, 392, 393, 394, &end # # 14 LYS HN 27 LEU MDY 5.50 (# 2713:20 Unique 3.51, 6.87 A) &rst ixpk= 2713, nxpk= 20, iat= 190, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 388, 389, 390, 392, 393, 394, &end # # 28 ASP HN 27 LEU MDY 5.50 (# 2714:20 Unique 3.67, 5.22 A) &rst ixpk= 2714, nxpk= 20, iat= 398, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 388, 389, 390, 392, 393, 394, &end # # 29 GLU HB- 28 ASP HA 4.50 (# 2715:20 Unique 3.96, 4.92 A) &rst ixpk= 2715, nxpk= 20, iat= -1, 400, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 414, 415, &end # # 0 AMB 20-3:2716 28 ASP HA 5.50 (# 2716:20 Single Ambig) &rst ixpk= 2716, nxpk= 20, iat= -1, 400, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 417, 418, 417, 418, &end # # 0 AMB 20-3:2722 0 AMB 20-1:2722 2.80 (# 2722:20 Double Ambig) &rst ixpk= 2722, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 417, 418, 417, 418, 995, 996, igr2= 412, 990, &end # # 69 LYS HN 67 GLU HA 5.50 (# 2723:20 Unique 4.13, 4.72 A) &rst ixpk= 2723, nxpk= 20, iat=1018, 990, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 20-3:2724 0 AMB 20-1:2724 2.80 (# 2724:20 Double Ambig) &rst ixpk= 2724, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94, igr1= 417, 418, 417, 418, igr2= 414, 415, 414, 415, &end # # 0 AMB 20-3:2725 106 GLN HB- 2.80 (# 2725:20 Single Ambig) &rst ixpk= 2725, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1=1600,1601,1600,1601, igr2=1597,1598, &end # # 30 GLU HA 0 AMB 20-1:2726 5.50 (# 2726:20 Single Ambig) &rst ixpk= 2726, nxpk= 20, iat= 427, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr2= 417, 418, 417, 418, &end # # 70 GLY HA- 67 GLU HG- 5.50 (# 2727:20 Unique 4.86, 6.90 A) &rst ixpk= 2727, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1042,1043, igr2= 995, 996, &end # # 69 LYS HN 68 GLU HG- 4.50 (# 2728:20 Unique 3.01, 4.44 A) &rst ixpk= 2728, nxpk= 20, iat=1018, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1010,1011, &end # # 72 ILE QD1 31 THR HA 5.50 (# 2730:20 Unique 3.86, 6.21 A) &rst ixpk= 2730, nxpk= 20, iat= -1, 442, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1=1082,1083,1084, &end # # 0 AMB 20-3:2731 31 THR HA 5.50 (# 2731:20 Single Ambig) &rst ixpk= 2731, nxpk= 20, iat= -1, 442, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1= 461, 462, 461, 462, 432, 433, 432, 433, &end # # 0 AMB 20-3:2733 31 THR MG2 5.50 (# 2733:20 Single Ambig) &rst ixpk= 2733, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 379, 976, igr2= 446, 447, 448, &end # # 0 AMB 20-3:2734 31 THR MG2 5.50 (# 2734:20 Single Ambig) &rst ixpk= 2734, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 990, 381, igr2= 446, 447, 448, &end # # 33 GLY HA- 31 THR MG2 5.50 (# 2735:20 Unique 3.93, 5.61 A) &rst ixpk= 2735, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 473, 474, igr2= 446, 447, 448, &end # # 0 AMB 20-3:2736 31 THR MG2 5.50 (# 2736:20 Single Ambig) &rst ixpk= 2736, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 67, 68, 995, 996, igr2= 446, 447, 448, &end # # 0 AMB 20-3:2737 31 THR MG2 5.50 (# 2737:20 Single Ambig) &rst ixpk= 2737, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40, igr1= 458, 459, 429, 430, 992, 993, igr2= 446, 447, 448, &end # # 34 LEU HN 34 LEU HA 4.50 (# 2740:20 Unique 2.91, 2.92 A) &rst ixpk= 2740, nxpk= 20, iat= 478, 480, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 20-3:2743 34 LEU MDY 4.50 (# 2743:20 Single Ambig) &rst ixpk= 2743, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68, igr1= 275, 276, 461, 462, 461, 462, igr2= 487, 488, 489, 491, 492, 493, &end # # 0 AMB 20-3:2744 36 HIS HA 7.00 (# 2744:20 Single Ambig) &rst ixpk= 2744, nxpk= 20, iat= -1, 515, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr1= 316, 280, 281, &end # # 0 AMB 20-3:2747 37 ILE HA 5.50 (# 2747:20 Single Ambig) &rst ixpk= 2747, nxpk= 20, iat= -1, 532, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 560, 323, &end # # 0 AMB 20-3:2748 0 AMB 20-1:2748 5.50 (# 2748:20 Double Ambig) &rst ixpk= 2748, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.70, r4=10.20, igr1= 551, 318, 319, 318, 319, igr2= 540, 541, 540, 541, 540, 541, &end # # 45 VAL HN 37 ILE QD1 5.50 (# 2749:20 Unique 3.37, 5.28 A) &rst ixpk= 2749, nxpk= 20, iat= 649, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 543, 544, 545, &end # # 0 AMB 20-3:2750 37 ILE QD1 5.50 (# 2750:20 Single Ambig) &rst ixpk= 2750, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 318, 319, 551, igr2= 543, 544, 545, &end # # 20 ALA HA 37 ILE QD1 5.50 (# 2751:20 Unique 2.62, 4.29 A) &rst ixpk= 2751, nxpk= 20, iat= 287, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 543, 544, 545, &end # # 0 AMB 20-3:2753 37 ILE QD1 5.50 (# 2753:20 Single Ambig) &rst ixpk= 2753, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 633, 634, 299, 300, igr2= 543, 544, 545, &end # # 40 VAL HB 37 ILE QD1 5.50 (# 2754:20 Unique 3.55, 6.12 A) &rst ixpk= 2754, nxpk= 20, iat= 579, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 543, 544, 545, &end # # 0 AMB 20-3:2756 37 ILE QG2 5.50 (# 2756:20 Single Ambig) &rst ixpk= 2756, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 560, 323, igr2= 536, 537, 538, &end # # 0 AMB 20-3:2757 37 ILE QG2 5.50 (# 2757:20 Single Ambig) &rst ixpk= 2757, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 637, 645, 316, igr2= 536, 537, 538, &end # # 22 GLY HA- 37 ILE QG2 5.50 (# 2758:20 Unique 4.42, 5.81 A) &rst ixpk= 2758, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 318, 319, igr2= 536, 537, 538, &end # # 0 AMB 20-3:2760 40 VAL HB 4.50 (# 2760:20 Single Ambig) &rst ixpk= 2760, nxpk= 20, iat= -1, 579, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 655, 656, 657, 659, 660, 661, 597, 598, 599, &end # # 0 AMB 20-3:2761 127 LEU MDX 4.50 (# 2761:20 Single Ambig) &rst ixpk= 2761, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1=1947,1966, igr2=1956,1957,1958,1960,1961,1962, &end # # 0 AMB 20-3:2763 41 THR HA 5.50 (# 2763:20 Single Ambig) &rst ixpk= 2763, nxpk= 20, iat= -1, 593, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 609, 610, 564, 565, &end # # 41 THR HN 41 THR HB 4.50 (# 2764:20 Unique 3.17, 3.47 A) &rst ixpk= 2764, nxpk= 20, iat= 591, 595, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 45 VAL MGX 41 THR HB 7.00 (# 2765:20 Unique 2.55, 5.04 A) &rst ixpk= 2765, nxpk= 20, iat= -1, 595, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr1= 655, 656, 657, 659, 660, 661, &end # # 0 AMB 20-3:2766 41 THR HB 4.50 (# 2766:20 Single Ambig) &rst ixpk= 2766, nxpk= 20, iat= -1, 595, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 581, 582, 583, 585, 586, 587,1152,1153, &end # # 15 VAL HA 58 VAL MGX 4.50 (# 2767:20 Unique 3.53, 6.02 A) &rst ixpk= 2767, nxpk= 20, iat= 214, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 850, 851, 852, 854, 855, 856, &end # # 0 AMB 20-3:2768 58 VAL MGX 4.50 (# 2768:20 Single Ambig) &rst ixpk= 2768, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 355, 785,1131, igr2= 850, 851, 852, 854, 855, 856, &end # # 56 ASP HB+ 58 VAL MGX 4.50 (# 2771:20 Unique 2.67, 5.84 A) &rst ixpk= 2771, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 821, 822, igr2= 850, 851, 852, 854, 855, 856, &end # # 42 HIS HB+ 42 HIS HA 3.50 (# 2773:20 Unique 2.37, 2.62 A) &rst ixpk= 2773, nxpk= 20, iat= -1, 607, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 609, 610, &end # # 0 AMB 20-3:2774 0 AMB 20-1:2774 2.80 (# 2774:20 Double Ambig) &rst ixpk= 2774, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1= 134, 862, igr2= 138, 139, 140, 142, 143, 144, 138, 139, 140, 142, 143, 144, &end # # 71 LYS HB+ 71 LYS HG- 4.50 (# 2777:20 Unique 2.25, 2.69 A) &rst ixpk= 2777, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1051,1052, igr2=1054,1055, &end # # 0 AMB 20-3:2778 14 LYS HG- 2.80 (# 2778:20 Single Ambig) &rst ixpk= 2778, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 194, 195, 194, 195, igr2= 197, 198, &end # # 25 VAL HA 15 VAL HA 3.50 (# 2779:20 Unique 2.00, 2.29 A) &rst ixpk= 2779, nxpk= 20, iat= 355, 214, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-3:2782 23 ALA MB 3.50 (# 2782:20 Single Ambig) &rst ixpk= 2782, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 318, 319, 214, igr2= 327, 328, 329, &end # # 0 AMB 20-3:2783 23 ALA MB 5.50 (# 2783:20 Single Ambig) &rst ixpk= 2783, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 513, 212, 699, igr2= 327, 328, 329, &end # # 25 VAL HA 26 ALA HN 2.80 (# 14:10 Unique 2.14, 2.21 A) &rst ixpk= 14, nxpk= 10, iat= 355, 369, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 15 VAL HA 26 ALA HN 3.50 (# 15:10 Unique 3.27, 3.69 A) &rst ixpk= 15, nxpk= 10, iat= 214, 369, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 13 GLY HA- 26 ALA HN 4.50 (# 16:10 Unique 3.87, 4.75 A) &rst ixpk= 16, nxpk= 10, iat= -1, 369, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 185, 186, &end # # 0 AMB 10-2:17 26 ALA HN 4.50 (# 17:10 Single Ambig) &rst ixpk= 17, nxpk= 10, iat= -1, 369, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 194, 195, 194, 195, 200, 201, &end # # 26 ALA MB 26 ALA HN 2.80 (# 18:10 Unique 2.42, 3.07 A) &rst ixpk= 18, nxpk= 10, iat= -1, 369, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 373, 374, 375, &end # # 0 AMB 10-2:19 26 ALA HN 2.80 (# 19:10 Single Ambig) &rst ixpk= 19, nxpk= 10, iat= -1, 369, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 238, 234, 235, 236, &end # # 25 VAL MGX 26 ALA HN 2.80 (# 20:10 Unique 1.94, 3.99 A) &rst ixpk= 20, nxpk= 10, iat= -1, 369, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 359, 360, 361, 363, 364, 365, &end # # 25 VAL MGY 26 ALA HN 2.80 (# 21:10 Unique 1.94, 3.99 A) &rst ixpk= 21, nxpk= 10, iat= -1, 369, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 359, 360, 361, 363, 364, 365, &end # # 63 LEU HA 63 LEU HN 3.50 (# 22:10 Unique 2.82, 2.92 A) &rst ixpk= 22, nxpk= 10, iat= 933, 931, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 62 VAL HA 63 LEU HN 2.80 (# 23:10 Unique 2.14, 2.17 A) &rst ixpk= 23, nxpk= 10, iat= 917, 931, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 10-2:24 63 LEU HN 4.50 (# 24:10 Single Ambig) &rst ixpk= 24, nxpk= 10, iat= -1, 931, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1092,1093,1122,1123, &end # # 63 LEU HG 63 LEU HN 4.50 (# 25:10 Unique 2.01, 2.59 A) &rst ixpk= 25, nxpk= 10, iat= 938, 931, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 62 VAL MGY 63 LEU HN 3.50 (# 26:10 Unique 2.15, 4.11 A) &rst ixpk= 26, nxpk= 10, iat= -1, 931, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 921, 922, 923, 925, 926, 927, &end # # 0 AMB 10-2:27 63 LEU HN 2.80 (# 27:10 Single Ambig) &rst ixpk= 27, nxpk= 10, iat= -1, 931, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 940, 941, 942, 944, 945, 946, 921, 922, 923, 925, 926, 927, &end # # 129 LYS HA 130 LYS HN 4.50 (# 28:10 Unique 2.14, 2.22 A) &rst ixpk= 28, nxpk= 10, iat=1987,2007, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:29 76 ILE HN 5.50 (# 29:10 Single Ambig) &rst ixpk= 29, nxpk= 10, iat= -1,1129, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 562, 499, &end # # 37 ILE HA 48 ILE HN 7.00 (# 30:10 Unique 6.51, 7.71 A) &rst ixpk= 30, nxpk= 10, iat= 532, 699, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 0 AMB 10-2:31 48 ILE HN 4.50 (# 31:10 Single Ambig) &rst ixpk= 31, nxpk= 10, iat= -1, 699, r1= 1.30, r2= 1.80, r3= 5.88, r4= 6.38, igr1= 540, 541, 540, 541, 534, &end # # 47 ASP HA 48 ILE HN 2.80 (# 32:10 Unique 2.14, 2.18 A) &rst ixpk= 32, nxpk= 10, iat= 689, 699, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 48 ILE HB 48 ILE HN 2.80 (# 33:10 Unique 2.48, 2.72 A) &rst ixpk= 33, nxpk= 10, iat= 703, 699, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 48 ILE QG2 48 ILE HN 2.80 (# 34:10 Unique 1.90, 2.90 A) &rst ixpk= 34, nxpk= 10, iat= -1, 699, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 705, 706, 707, &end # # 45 VAL MGY 48 ILE HN 4.50 (# 35:10 Unique 3.99, 5.65 A) &rst ixpk= 35, nxpk= 10, iat= -1, 699, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 655, 656, 657, 659, 660, 661, &end # # 0 AMB 10-2:36 48 ILE HN 3.50 (# 36:10 Single Ambig) &rst ixpk= 36, nxpk= 10, iat= -1, 699, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 691, 692, 691, 692, &end # # 76 ILE HA 76 ILE HN 4.50 (# 37:10 Unique 2.80, 2.89 A) &rst ixpk= 37, nxpk= 10, iat=1131,1129, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 40 VAL HA 76 ILE HN 4.50 (# 38:10 Unique 2.34, 2.89 A) &rst ixpk= 38, nxpk= 10, iat= 577,1129, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:39 76 ILE HN 4.50 (# 39:10 Single Ambig) &rst ixpk= 39, nxpk= 10, iat= -1,1129, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 564, 565, 564, 565, &end # # 76 ILE HB 76 ILE HN 3.50 (# 40:10 Unique 2.49, 2.58 A) &rst ixpk= 40, nxpk= 10, iat=1133,1129, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:41 76 ILE HN 3.50 (# 41:10 Single Ambig) &rst ixpk= 41, nxpk= 10, iat= -1,1129, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1139,1140,1139,1140, &end # # 0 AMB 10-2:42 76 ILE HN 5.50 (# 42:10 Single Ambig) &rst ixpk= 42, nxpk= 10, iat= -1,1129, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69, igr1=1188,1189,1190, 900, 901, &end # # 35 VAL MGX 76 ILE HN 3.50 (# 44:10 Unique 2.12, 5.14 A) &rst ixpk= 44, nxpk= 10, iat= -1,1129, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 503, 504, 505, 507, 508, 509, &end # # 0 AMB 10-2:45 76 ILE HN 4.50 (# 45:10 Single Ambig) &rst ixpk= 45, nxpk= 10, iat= -1,1129, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 581, 582, 583, 585, 586, 587, 883, 884, 885, 887, 888, 889, &end # # 0 AMB 10-2:46 76 ILE HN 2.80 (# 46:10 Single Ambig) &rst ixpk= 46, nxpk= 10, iat= -1,1129, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 503, 504, 505, 507, 508, 509,1142,1143,1144, &end # # 35 VAL HA 35 VAL HN 3.50 (# 47:10 Unique 2.94, 2.95 A) &rst ixpk= 47, nxpk= 10, iat= 499, 497, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 35 VAL HB 35 VAL HN 3.50 (# 48:10 Unique 2.62, 3.37 A) &rst ixpk= 48, nxpk= 10, iat= 501, 497, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 34 LEU HB+ 35 VAL HN 4.50 (# 49:10 Unique 3.82, 4.05 A) &rst ixpk= 49, nxpk= 10, iat= -1, 497, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 482, 483, &end # # 34 LEU HG 35 VAL HN 5.50 (# 50:10 Unique 2.66, 3.05 A) &rst ixpk= 50, nxpk= 10, iat= 485, 497, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:51 35 VAL HN 2.80 (# 51:10 Single Ambig) &rst ixpk= 51, nxpk= 10, iat= -1, 497, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 503, 504, 505, 507, 508, 509, 487, 488, 489, 491, 492, 493, &end # # 34 LEU MDY 35 VAL HN 2.80 (# 52:10 Unique 1.95, 3.99 A) &rst ixpk= 52, nxpk= 10, iat= -1, 497, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 487, 488, 489, 491, 492, 493, &end # # 35 VAL MGY 35 VAL HN 3.50 (# 53:10 Unique 1.95, 3.64 A) &rst ixpk= 53, nxpk= 10, iat= -1, 497, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 503, 504, 505, 507, 508, 509, &end # # 48 ILE QD1 48 ILE HN 4.50 (# 54:10 Unique 4.28, 5.43 A) &rst ixpk= 54, nxpk= 10, iat= -1, 699, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 712, 713, 714, &end # # 44 PHE HA 45 VAL HN 2.80 (# 61:10 Unique 2.14, 2.16 A) &rst ixpk= 61, nxpk= 10, iat= 631, 649, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 45 VAL HA 45 VAL HN 3.50 (# 62:10 Unique 2.88, 2.94 A) &rst ixpk= 62, nxpk= 10, iat= 651, 649, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 44 PHE HB- 45 VAL HN 4.50 (# 63:10 Unique 3.02, 3.91 A) &rst ixpk= 63, nxpk= 10, iat= -1, 649, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 633, 634, &end # # 45 VAL HB 45 VAL HN 4.50 (# 64:10 Unique 2.69, 2.90 A) &rst ixpk= 64, nxpk= 10, iat= 653, 649, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:65 45 VAL HN 3.50 (# 65:10 Single Ambig) &rst ixpk= 65, nxpk= 10, iat= -1, 649, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 655, 656, 657, 659, 660, 661, 597, 598, 599, &end # # 44 PHE HB+ 45 VAL HN 4.50 (# 67:10 Unique 3.02, 3.91 A) &rst ixpk= 67, nxpk= 10, iat= -1, 649, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 633, 634, &end # # 0 AMB 10-2:68 45 VAL HN 5.50 (# 68:10 Single Ambig) &rst ixpk= 68, nxpk= 10, iat= -1, 649, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 540, 541, 540, 541, &end # # 0 AMB 10-2:69 36 HIS HN 2.80 (# 69:10 Single Ambig) &rst ixpk= 69, nxpk= 10, iat= -1, 513, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 499, 515, &end # # 36 HIS HB+ 36 HIS HN 2.80 (# 70:10 Unique 2.10, 2.75 A) &rst ixpk= 70, nxpk= 10, iat= -1, 513, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 517, 518, &end # # 36 HIS HB- 36 HIS HN 2.80 (# 71:10 Unique 2.10, 2.75 A) &rst ixpk= 71, nxpk= 10, iat= -1, 513, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 517, 518, &end # # 0 AMB 10-2:73 36 HIS HN 7.00 (# 73:10 Single Ambig) &rst ixpk= 73, nxpk= 10, iat= -1, 513, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr1=1133, 275, 276, &end # # 34 LEU HG 36 HIS HN 4.50 (# 74:10 Unique 2.90, 3.55 A) &rst ixpk= 74, nxpk= 10, iat= 485, 513, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 35 VAL MGY 36 HIS HN 2.80 (# 75:10 Unique 2.56, 4.83 A) &rst ixpk= 75, nxpk= 10, iat= -1, 513, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 503, 504, 505, 507, 508, 509, &end # # 35 VAL MGX 36 HIS HN 3.50 (# 76:10 Unique 2.56, 4.83 A) &rst ixpk= 76, nxpk= 10, iat= -1, 513, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 503, 504, 505, 507, 508, 509, &end # # 27 LEU HA 32 GLN HN 7.00 (# 78:10 Unique 7.09, 7.64 A) &rst ixpk= 78, nxpk= 10, iat= 381, 454, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 27 LEU HB+ 32 GLN HN 4.50 (# 80:10 Unique 4.83, 6.67 A) &rst ixpk= 80, nxpk= 10, iat= -1, 454, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 383, 384, &end # # 25 VAL MGY 32 GLN HN 7.00 (# 81:10 Unique 7.58, 9.35 A) &rst ixpk= 81, nxpk= 10, iat= -1, 454, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr1= 359, 360, 361, 363, 364, 365, &end # # 31 THR HA 32 GLN HN 3.50 (# 82:10 Unique 2.15, 2.26 A) &rst ixpk= 82, nxpk= 10, iat= 442, 454, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 31 THR HB 32 GLN HN 4.50 (# 83:10 Unique 4.34, 4.46 A) &rst ixpk= 83, nxpk= 10, iat= 444, 454, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:84 32 GLN HN 4.50 (# 84:10 Single Ambig) &rst ixpk= 84, nxpk= 10, iat= -1, 454, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 461, 462, 461, 462, &end # # 0 AMB 10-2:85 32 GLN HN 2.80 (# 85:10 Single Ambig) &rst ixpk= 85, nxpk= 10, iat= -1, 454, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 458, 459, 458, 459, &end # # 0 AMB 10-2:86 32 GLN HN 4.50 (# 86:10 Single Ambig) &rst ixpk= 86, nxpk= 10, iat= -1, 454, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 446, 447, 448, 450, &end # # 27 LEU MDX 32 GLN HN 4.50 (# 87:10 Unique 5.08, 7.28 A) &rst ixpk= 87, nxpk= 10, iat= -1, 454, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 388, 389, 390, 392, 393, 394, &end # # 32 GLN HB+ 27 LEU HN 5.50 (# 88:10 Unique 3.03, 5.13 A) &rst ixpk= 88, nxpk= 10, iat= -1, 379, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 458, 459, &end # # 26 ALA HA 27 LEU HN 2.80 (# 89:10 Unique 2.14, 2.20 A) &rst ixpk= 89, nxpk= 10, iat= 371, 379, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 10-2:90 27 LEU HN 4.50 (# 90:10 Single Ambig) &rst ixpk= 90, nxpk= 10, iat= -1, 379, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 400, 442, &end # # 27 LEU HA 27 LEU HN 3.50 (# 91:10 Unique 2.88, 2.92 A) &rst ixpk= 91, nxpk= 10, iat= 381, 379, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 31 THR HB 27 LEU HN 4.50 (# 92:10 Unique 4.32, 4.64 A) &rst ixpk= 92, nxpk= 10, iat= 444, 379, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:93 27 LEU HN 4.50 (# 93:10 Single Ambig) &rst ixpk= 93, nxpk= 10, iat= -1, 379, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 461, 462, 461, 462, &end # # 26 ALA MB 27 LEU HN 3.50 (# 94:10 Unique 2.84, 3.74 A) &rst ixpk= 94, nxpk= 10, iat= -1, 379, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 373, 374, 375, &end # # 27 LEU HG 27 LEU HN 3.50 (# 95:10 Unique 2.19, 2.64 A) &rst ixpk= 95, nxpk= 10, iat= 386, 379, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 27 LEU HB- 27 LEU HN 2.80 (# 96:10 Unique 2.16, 3.10 A) &rst ixpk= 96, nxpk= 10, iat= -1, 379, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 383, 384, &end # # 27 LEU MDY 27 LEU HN 4.50 (# 97:10 Unique 3.02, 4.52 A) &rst ixpk= 97, nxpk= 10, iat= -1, 379, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 388, 389, 390, 392, 393, 394, &end # # 27 LEU MDX 27 LEU HN 4.50 (# 98:10 Unique 3.02, 4.52 A) &rst ixpk= 98, nxpk= 10, iat= -1, 379, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 388, 389, 390, 392, 393, 394, &end # # 128 ILE HA 129 LYS HN 4.50 (# 99:10 Unique 2.16, 2.22 A) &rst ixpk= 99, nxpk= 10, iat=1968,1985, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 71 LYS HG- 72 ILE HN 4.50 (# 102:10 Unique 1.96, 3.41 A) &rst ixpk= 102, nxpk= 10, iat= -1,1069, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1054,1055, &end # # 0 AMB 10-2:103 72 ILE HN 4.50 (# 103:10 Single Ambig) &rst ixpk= 103, nxpk= 10, iat= -1,1069, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 966, 967, 968, 970, 971, 972, 966, 967, 968, 970, 971, 972, &end # # 71 LYS HA 72 ILE HN 2.80 (# 104:10 Unique 2.14, 2.27 A) &rst ixpk= 104, nxpk= 10, iat=1049,1069, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 33 GLY HA- 72 ILE HN 4.50 (# 105:10 Unique 2.74, 4.83 A) &rst ixpk= 105, nxpk= 10, iat= -1,1069, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 473, 474, &end # # 72 ILE HB 72 ILE HN 2.80 (# 106:10 Unique 2.57, 2.73 A) &rst ixpk= 106, nxpk= 10, iat=1073,1069, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 71 LYS HG+ 72 ILE HN 4.50 (# 107:10 Unique 1.96, 3.41 A) &rst ixpk= 107, nxpk= 10, iat= -1,1069, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1054,1055, &end # # 72 ILE QD1 72 ILE HN 4.50 (# 108:10 Unique 3.35, 4.74 A) &rst ixpk= 108, nxpk= 10, iat= -1,1069, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1082,1083,1084, &end # # 80 GLN HA 81 ALA HN 3.50 (# 113:10 Unique 2.17, 2.49 A) &rst ixpk= 113, nxpk= 10, iat=1198,1213, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 81 ALA HA 81 ALA HN 3.50 (# 114:10 Unique 2.28, 2.89 A) &rst ixpk= 114, nxpk= 10, iat=1215,1213, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:115 81 ALA HN 4.50 (# 115:10 Single Ambig) &rst ixpk= 115, nxpk= 10, iat= -1,1213, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1203,1204,1203,1204, &end # # 0 AMB 10-2:116 81 ALA HN 3.50 (# 116:10 Single Ambig) &rst ixpk= 116, nxpk= 10, iat= -1,1213, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1200,1201,1200,1201, &end # # 72 ILE HA 66 ASP HN 3.50 (# 121:10 Unique 2.73, 3.46 A) &rst ixpk= 121, nxpk= 10, iat=1071, 976, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 65 VAL HA 66 ASP HN 2.80 (# 122:10 Unique 2.14, 2.18 A) &rst ixpk= 122, nxpk= 10, iat= 962, 976, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 66 ASP HB+ 66 ASP HN 2.80 (# 123:10 Unique 2.14, 2.69 A) &rst ixpk= 123, nxpk= 10, iat= -1, 976, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 980, 981, &end # # 0 AMB 10-2:124 66 ASP HN 4.50 (# 124:10 Single Ambig) &rst ixpk= 124, nxpk= 10, iat= -1, 976, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 964,1022,1023, &end # # 0 AMB 10-2:125 66 ASP HN 3.50 (# 125:10 Single Ambig) &rst ixpk= 125, nxpk= 10, iat= -1, 976, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1079,1080,1051,1052,1057,1058, &end # # 72 ILE HG1- 66 ASP HN 4.50 (# 126:10 Unique 3.52, 4.96 A) &rst ixpk= 126, nxpk= 10, iat= -1, 976, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1079,1080, &end # # 0 AMB 10-2:127 66 ASP HN 5.50 (# 127:10 Single Ambig) &rst ixpk= 127, nxpk= 10, iat= -1, 976, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1=1075,1076,1077, 921, 922, 923, 925, 926, 927, &end # # 66 ASP HB- 66 ASP HN 2.80 (# 128:10 Unique 2.14, 2.69 A) &rst ixpk= 128, nxpk= 10, iat= -1, 976, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 980, 981, &end # # 71 LYS HB+ 66 ASP HN 5.50 (# 129:10 Unique 3.55, 4.69 A) &rst ixpk= 129, nxpk= 10, iat= -1, 976, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1051,1052, &end # # 62 VAL HA 62 VAL HN 3.50 (# 130:10 Unique 2.87, 2.92 A) &rst ixpk= 130, nxpk= 10, iat= 917, 915, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 7 VAL HA 62 VAL HN 5.50 (# 131:10 Unique 3.21, 4.35 A) &rst ixpk= 131, nxpk= 10, iat= 100, 915, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 62 VAL HB 62 VAL HN 2.80 (# 132:10 Unique 2.48, 2.72 A) &rst ixpk= 132, nxpk= 10, iat= 919, 915, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 61 LYS HB+ 62 VAL HN 4.50 (# 133:10 Unique 2.26, 3.41 A) &rst ixpk= 133, nxpk= 10, iat= -1, 915, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 897, 898, &end # # 61 LYS HB- 62 VAL HN 4.50 (# 134:10 Unique 2.26, 3.41 A) &rst ixpk= 134, nxpk= 10, iat= -1, 915, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 897, 898, &end # # 61 LYS HG+ 62 VAL HN 2.80 (# 135:10 Unique 3.76, 4.78 A) &rst ixpk= 135, nxpk= 10, iat= -1, 915, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 900, 901, &end # # 0 AMB 10-2:136 62 VAL HN 2.80 (# 136:10 Single Ambig) &rst ixpk= 136, nxpk= 10, iat= -1, 915, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 900, 901, 104, 105, 106, 108, 109, 110, &end # # 62 VAL MGY 62 VAL HN 2.80 (# 137:10 Unique 1.94, 3.83 A) &rst ixpk= 137, nxpk= 10, iat= -1, 915, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 921, 922, 923, 925, 926, 927, &end # # 62 VAL MGX 62 VAL HN 2.80 (# 138:10 Unique 1.94, 3.83 A) &rst ixpk= 138, nxpk= 10, iat= -1, 915, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 921, 922, 923, 925, 926, 927, &end # # 36 HIS HA 37 ILE HN 2.80 (# 140:10 Unique 2.17, 2.25 A) &rst ixpk= 140, nxpk= 10, iat= 515, 530, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 22 GLY HA+ 37 ILE HN 3.50 (# 141:10 Unique 2.77, 3.55 A) &rst ixpk= 141, nxpk= 10, iat= -1, 530, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 318, 319, &end # # 37 ILE HA 37 ILE HN 2.80 (# 142:10 Unique 2.76, 2.79 A) &rst ixpk= 142, nxpk= 10, iat= 532, 530, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 22 GLY HA- 37 ILE HN 3.50 (# 143:10 Unique 2.77, 3.55 A) &rst ixpk= 143, nxpk= 10, iat= -1, 530, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 318, 319, &end # # 36 HIS HB+ 37 ILE HN 4.50 (# 144:10 Unique 2.64, 3.70 A) &rst ixpk= 144, nxpk= 10, iat= -1, 530, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 517, 518, &end # # 36 HIS HB- 37 ILE HN 4.50 (# 145:10 Unique 2.64, 3.70 A) &rst ixpk= 145, nxpk= 10, iat= -1, 530, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 517, 518, &end # # 37 ILE HB 37 ILE HN 2.80 (# 146:10 Unique 2.44, 2.56 A) &rst ixpk= 146, nxpk= 10, iat= 534, 530, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 10-2:147 37 ILE HN 4.50 (# 147:10 Single Ambig) &rst ixpk= 147, nxpk= 10, iat= -1, 530, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 543, 544, 545, 487, 488, 489, 491, 492, 493, &end # # 37 ILE QG2 37 ILE HN 2.80 (# 148:10 Unique 1.95, 2.96 A) &rst ixpk= 148, nxpk= 10, iat= -1, 530, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 536, 537, 538, &end # # 0 AMB 10-2:149 0 AMB 10-1:149 2.80 (# 149:10 Double Ambig) &rst ixpk= 149, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1=1452,1430, igr2=1460,1450, &end # # 96 ALA MB 96 ALA HN 2.80 (# 151:10 Unique 2.09, 3.01 A) &rst ixpk= 151, nxpk= 10, iat= -1,1460, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1=1464,1465,1466, &end # # 25 VAL HA 15 VAL HN 4.50 (# 153:10 Unique 4.24, 4.52 A) &rst ixpk= 153, nxpk= 10, iat= 355, 212, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 25 VAL MGX 15 VAL HN 4.50 (# 154:10 Unique 3.21, 4.98 A) &rst ixpk= 154, nxpk= 10, iat= -1, 212, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 359, 360, 361, 363, 364, 365, &end # # 67 GLU HG- 67 GLU HN 4.50 (# 155:10 Unique 2.09, 3.11 A) &rst ixpk= 155, nxpk= 10, iat= -1, 988, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 995, 996, &end # # 67 GLU HA 67 GLU HN 3.50 (# 156:10 Unique 2.84, 2.88 A) &rst ixpk= 156, nxpk= 10, iat= 990, 988, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 66 ASP HB+ 67 GLU HN 4.50 (# 157:10 Unique 3.96, 4.36 A) &rst ixpk= 157, nxpk= 10, iat= -1, 988, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 980, 981, &end # # 66 ASP HB- 67 GLU HN 4.50 (# 158:10 Unique 3.96, 4.36 A) &rst ixpk= 158, nxpk= 10, iat= -1, 988, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 980, 981, &end # # 67 GLU HB- 67 GLU HN 2.80 (# 159:10 Unique 2.21, 3.00 A) &rst ixpk= 159, nxpk= 10, iat= -1, 988, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 992, 993, &end # # 39 GLU HA 40 VAL HN 4.50 (# 162:10 Unique 2.85, 3.21 A) &rst ixpk= 162, nxpk= 10, iat= 562, 575, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:163 40 VAL HN 4.50 (# 163:10 Single Ambig) &rst ixpk= 163, nxpk= 10, iat= -1, 575, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 551, 593, &end # # 37 ILE HA 40 VAL HN 4.50 (# 164:10 Unique 3.20, 3.71 A) &rst ixpk= 164, nxpk= 10, iat= 532, 575, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 40 VAL HA 40 VAL HN 3.50 (# 165:10 Unique 2.79, 2.89 A) &rst ixpk= 165, nxpk= 10, iat= 577, 575, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:166 40 VAL HN 5.50 (# 166:10 Single Ambig) &rst ixpk= 166, nxpk= 10, iat= -1, 575, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1158,1159, 517, 518, &end # # 0 AMB 10-2:167 40 VAL HN 5.50 (# 167:10 Single Ambig) &rst ixpk= 167, nxpk= 10, iat= -1, 575, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 501,1133, &end # # 77 ARG HB+ 40 VAL HN 4.50 (# 168:10 Unique 3.69, 5.24 A) &rst ixpk= 168, nxpk= 10, iat= -1, 575, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1152,1153, &end # # 40 VAL MGY 40 VAL HN 2.80 (# 169:10 Unique 2.26, 3.93 A) &rst ixpk= 169, nxpk= 10, iat= -1, 575, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 581, 582, 583, 585, 586, 587, &end # # 45 VAL MGX 40 VAL HN 7.00 (# 170:10 Unique 4.12, 7.20 A) &rst ixpk= 170, nxpk= 10, iat= -1, 575, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr1= 655, 656, 657, 659, 660, 661, &end # # 0 AMB 10-2:171 40 VAL HN 2.80 (# 171:10 Single Ambig) &rst ixpk= 171, nxpk= 10, iat= -1, 575, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 581, 582, 583, 585, 586, 587,1152,1153, &end # # 0 AMB 10-2:172 40 VAL HN 3.50 (# 172:10 Single Ambig) &rst ixpk= 172, nxpk= 10, iat= -1, 575, r1= 1.30, r2= 1.80, r3= 5.14, r4= 5.64, igr1= 597, 598, 599, 601, 655, 656, 657, 659, 660, 661, &end # # 15 VAL HA 15 VAL HN 3.50 (# 173:10 Unique 2.81, 2.82 A) &rst ixpk= 173, nxpk= 10, iat= 214, 212, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:174 15 VAL HN 4.50 (# 174:10 Single Ambig) &rst ixpk= 174, nxpk= 10, iat= -1, 212, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 796, 185, 186, &end # # 56 ASP HB+ 15 VAL HN 4.50 (# 175:10 Unique 4.27, 4.95 A) &rst ixpk= 175, nxpk= 10, iat= -1, 212, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 821, 822, &end # # 15 VAL HB 15 VAL HN 2.80 (# 176:10 Unique 2.59, 2.65 A) &rst ixpk= 176, nxpk= 10, iat= 216, 212, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 10-2:177 15 VAL HN 2.80 (# 177:10 Single Ambig) &rst ixpk= 177, nxpk= 10, iat= -1, 212, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 194, 195, 194, 195, 200, 201, &end # # 0 AMB 10-2:178 15 VAL HN 3.50 (# 178:10 Single Ambig) &rst ixpk= 178, nxpk= 10, iat= -1, 212, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 197, 198, 768, 769, &end # # 15 VAL MGY 15 VAL HN 2.80 (# 179:10 Unique 1.96, 3.69 A) &rst ixpk= 179, nxpk= 10, iat= -1, 212, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 218, 219, 220, 222, 223, 224, &end # # 0 AMB 10-2:180 15 VAL HN 2.80 (# 180:10 Single Ambig) &rst ixpk= 180, nxpk= 10, iat= -1, 212, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 218, 219, 220, 222, 223, 224, 850, 851, 852, 854, 855, 856, &end # # 58 VAL MGX 15 VAL HN 3.50 (# 181:10 Unique 2.56, 5.02 A) &rst ixpk= 181, nxpk= 10, iat= -1, 212, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 850, 851, 852, 854, 855, 856, &end # # 25 VAL MGY 15 VAL HN 4.50 (# 182:10 Unique 3.21, 4.98 A) &rst ixpk= 182, nxpk= 10, iat= -1, 212, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 359, 360, 361, 363, 364, 365, &end # # 35 VAL HA 74 LEU HN 3.50 (# 183:10 Unique 2.70, 3.13 A) &rst ixpk= 183, nxpk= 10, iat= 499,1099, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:184 74 LEU HN 5.50 (# 184:10 Single Ambig) &rst ixpk= 184, nxpk= 10, iat= -1,1099, r1= 1.30, r2= 1.80, r3= 8.64, r4= 9.14, igr1= 921, 922, 923, 925, 926, 927,1142,1143,1144, 581, 582, 583, 585, 586, 587, &end # # 73 SER HB+ 74 LEU HN 3.50 (# 185:10 Unique 3.03, 3.96 A) &rst ixpk= 185, nxpk= 10, iat= -1,1099, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1092,1093, &end # # 74 LEU HB+ 74 LEU HN 2.80 (# 186:10 Unique 2.68, 3.26 A) &rst ixpk= 186, nxpk= 10, iat= -1,1099, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1103,1104, &end # # 74 LEU HG 74 LEU HN 4.50 (# 187:10 Unique 2.15, 2.43 A) &rst ixpk= 187, nxpk= 10, iat=1106,1099, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 74 LEU HB- 74 LEU HN 3.50 (# 188:10 Unique 2.68, 3.26 A) &rst ixpk= 188, nxpk= 10, iat= -1,1099, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1103,1104, &end # # 0 AMB 10-2:189 74 LEU HN 3.50 (# 189:10 Single Ambig) &rst ixpk= 189, nxpk= 10, iat= -1,1099, r1= 1.30, r2= 1.80, r3= 5.81, r4= 6.31, igr1=1108,1109,1110,1112,1113,1114, 503, 504, 505, 507, 508, 509, 940, 941, 942, 944, 945, 946,1075,1076, 1077, &end # # 74 LEU MDY 74 LEU HN 3.50 (# 190:10 Unique 2.93, 4.46 A) &rst ixpk= 190, nxpk= 10, iat= -1,1099, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1108,1109,1110,1112,1113,1114, &end # # 11 TYR HB+ 11 TYR HN 3.50 (# 192:10 Unique 2.07, 2.98 A) &rst ixpk= 192, nxpk= 10, iat= -1, 148, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 152, 153, &end # # 11 TYR HB- 11 TYR HN 3.50 (# 193:10 Unique 2.07, 2.98 A) &rst ixpk= 193, nxpk= 10, iat= -1, 148, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 152, 153, &end # # 0 AMB 10-2:194 11 TYR HN 4.50 (# 194:10 Single Ambig) &rst ixpk= 194, nxpk= 10, iat= -1, 148, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 136, 881, &end # # 61 LYS HG+ 11 TYR HN 5.50 (# 195:10 Unique 3.67, 5.85 A) &rst ixpk= 195, nxpk= 10, iat= -1, 148, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 900, 901, &end # # 0 AMB 10-2:196 11 TYR HN 2.80 (# 196:10 Single Ambig) &rst ixpk= 196, nxpk= 10, iat= -1, 148, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 138, 139, 140, 142, 143, 144, 138, 139, 140, 142, 143, 144, &end # # 27 LEU MDY 11 TYR HN 4.50 (# 197:10 Unique 4.81, 7.03 A) &rst ixpk= 197, nxpk= 10, iat= -1, 148, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 388, 389, 390, 392, 393, 394, &end # # 89 LYS HA 89 LYS HN 4.50 (# 201:10 Unique 2.27, 2.76 A) &rst ixpk= 201, nxpk= 10, iat=1334,1332, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 53 SER HA 54 VAL HN 2.80 (# 202:10 Unique 2.14, 2.18 A) &rst ixpk= 202, nxpk= 10, iat= 785, 794, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 53 SER HB+ 54 VAL HN 3.50 (# 203:10 Unique 2.88, 3.81 A) &rst ixpk= 203, nxpk= 10, iat= -1, 794, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 787, 788, &end # # 53 SER HB- 54 VAL HN 4.50 (# 204:10 Unique 2.88, 3.81 A) &rst ixpk= 204, nxpk= 10, iat= -1, 794, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 787, 788, &end # # 54 VAL HA 54 VAL HN 3.50 (# 205:10 Unique 2.80, 2.84 A) &rst ixpk= 205, nxpk= 10, iat= 796, 794, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 54 VAL HB 54 VAL HN 2.80 (# 206:10 Unique 2.46, 2.57 A) &rst ixpk= 206, nxpk= 10, iat= 798, 794, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 10-2:207 54 VAL HN 4.50 (# 207:10 Single Ambig) &rst ixpk= 207, nxpk= 10, iat= -1, 794, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 256, 768, 769, &end # # 54 VAL MGY 54 VAL HN 2.80 (# 208:10 Unique 1.96, 3.76 A) &rst ixpk= 208, nxpk= 10, iat= -1, 794, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 800, 801, 802, 804, 805, 806, &end # # 88 SER HA 89 LYS HN 4.50 (# 209:10 Unique 2.14, 2.64 A) &rst ixpk= 209, nxpk= 10, iat=1323,1332, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 72 ILE HA 73 SER HN 2.80 (# 211:10 Unique 2.14, 2.16 A) &rst ixpk= 211, nxpk= 10, iat=1071,1088, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 65 VAL HA 73 SER HN 3.50 (# 212:10 Unique 2.90, 3.35 A) &rst ixpk= 212, nxpk= 10, iat= 962,1088, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:213 73 SER HN 2.80 (# 213:10 Single Ambig) &rst ixpk= 213, nxpk= 10, iat= -1,1088, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1=1092,1093,1092,1093, &end # # 0 AMB 10-2:214 0 AMB 10-1:214 2.80 (# 214:10 Double Ambig) &rst ixpk= 214, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 258, 259, 260, 262, 263, 264,1075,1076,1077, 921, 922, 923, 925, 926, 927, igr2= 249,1088, &end # # 0 AMB 10-2:215 86 LYS HN 2.80 (# 215:10 Single Ambig) &rst ixpk= 215, nxpk= 10, iat= -1,1284, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1264,1286, &end # # 54 VAL HB 18 LEU HN 5.50 (# 221:10 Unique 2.64, 4.15 A) &rst ixpk= 221, nxpk= 10, iat= 798, 249, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:222 0 AMB 10-1:222 2.80 (# 222:10 Double Ambig) &rst ixpk= 222, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 253, 254,1057,1058, igr2= 249,1088, &end # # 18 LEU HG 18 LEU HN 3.50 (# 223:10 Unique 1.95, 3.34 A) &rst ixpk= 223, nxpk= 10, iat= 256, 249, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:224 0 AMB 10-1:224 3.50 (# 224:10 Double Ambig) &rst ixpk= 224, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 800, 801, 802, 804, 805, 806, 800, 801, 802, 804, 805, 806, 921, 922, 923, 925, 926, 927, igr2= 249,1088, &end # # 84 GLU HA 85 LYS HN 3.50 (# 227:10 Unique 2.16, 2.49 A) &rst ixpk= 227, nxpk= 10, iat=1249,1262, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:228 85 LYS HN 4.50 (# 228:10 Single Ambig) &rst ixpk= 228, nxpk= 10, iat= -1,1262, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1251,1252,1251,1252, &end # # 17 GLY HA+ 18 LEU HN 2.80 (# 229:10 Unique 2.14, 2.64 A) &rst ixpk= 229, nxpk= 10, iat= -1, 249, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 244, 245, &end # # 17 GLY HA- 18 LEU HN 2.80 (# 230:10 Unique 2.14, 2.64 A) &rst ixpk= 230, nxpk= 10, iat= -1, 249, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 244, 245, &end # # 18 LEU HB- 18 LEU HN 2.80 (# 231:10 Unique 2.24, 3.01 A) &rst ixpk= 231, nxpk= 10, iat= -1, 249, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 253, 254, &end # # 99 SER HA 100 GLU HN 4.50 (# 232:10 Unique 2.14, 2.32 A) &rst ixpk= 232, nxpk= 10, iat=1505,1514, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:233 115 LEU HN 2.80 (# 233:10 Single Ambig) &rst ixpk= 233, nxpk= 10, iat= -1,1740, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1720,1742, &end # # 0 AMB 10-2:234 115 LEU HN 2.80 (# 234:10 Single Ambig) &rst ixpk= 234, nxpk= 10, iat= -1,1740, r1= 1.30, r2= 1.80, r3= 3.66, r4= 4.16, igr1=1747,1744,1745,1744,1745, &end # # 119 ILE HA 120 GLU HN 3.50 (# 235:10 Unique 2.16, 2.46 A) &rst ixpk= 235, nxpk= 10, iat=1815,1832, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 120 GLU HB- 120 GLU HN 3.50 (# 236:10 Unique 2.11, 3.17 A) &rst ixpk= 236, nxpk= 10, iat= -1,1832, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1836,1837, &end # # 119 ILE HB 120 GLU HN 4.50 (# 237:10 Unique 2.22, 3.80 A) &rst ixpk= 237, nxpk= 10, iat=1817,1832, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 76 ILE HA 77 ARG HN 4.50 (# 238:10 Unique 3.40, 3.47 A) &rst ixpk= 238, nxpk= 10, iat=1131,1148, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:239 77 ARG HN 4.50 (# 239:10 Single Ambig) &rst ixpk= 239, nxpk= 10, iat= -1,1148, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 562, 607, &end # # 0 AMB 10-2:241 77 ARG HN 4.50 (# 241:10 Single Ambig) &rst ixpk= 241, nxpk= 10, iat= -1,1148, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1139,1140,1139,1140, &end # # 0 AMB 10-2:242 77 ARG HN 5.50 (# 242:10 Single Ambig) &rst ixpk= 242, nxpk= 10, iat= -1,1148, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69, igr1=1176,1177,1178, 897, 898, &end # # 77 ARG HA 77 ARG HN 2.80 (# 243:10 Unique 2.77, 2.82 A) &rst ixpk= 243, nxpk= 10, iat=1150,1148, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 40 VAL HA 77 ARG HN 5.50 (# 244:10 Unique 2.70, 2.97 A) &rst ixpk= 244, nxpk= 10, iat= 577,1148, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 76 ILE HB 77 ARG HN 3.50 (# 245:10 Unique 2.51, 2.93 A) &rst ixpk= 245, nxpk= 10, iat=1133,1148, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 77 ARG HG+ 77 ARG HN 3.50 (# 246:10 Unique 1.97, 2.84 A) &rst ixpk= 246, nxpk= 10, iat= -1,1148, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1155,1156, &end # # 77 ARG HB+ 77 ARG HN 2.80 (# 247:10 Unique 2.33, 3.04 A) &rst ixpk= 247, nxpk= 10, iat= -1,1148, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1152,1153, &end # # 0 AMB 10-2:248 77 ARG HN 2.80 (# 248:10 Single Ambig) &rst ixpk= 248, nxpk= 10, iat= -1,1148, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1=1155,1156,1152,1153, &end # # 0 AMB 10-2:249 77 ARG HN 5.50 (# 249:10 Single Ambig) &rst ixpk= 249, nxpk= 10, iat= -1,1148, r1= 1.30, r2= 1.80, r3= 8.43, r4= 8.93, igr1= 581, 582, 583, 585, 586, 587, 771, 883, 884, 885, 887, 888, 889, &end # # 34 LEU MDY 25 VAL HN 5.50 (# 253:10 Unique 4.34, 7.11 A) &rst ixpk= 253, nxpk= 10, iat= -1, 353, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 487, 488, 489, 491, 492, 493, &end # # 25 VAL HA 25 VAL HN 3.50 (# 254:10 Unique 2.92, 2.94 A) &rst ixpk= 254, nxpk= 10, iat= 355, 353, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 32 GLN HB- 25 VAL HN 5.50 (# 255:10 Unique 3.03, 4.38 A) &rst ixpk= 255, nxpk= 10, iat= -1, 353, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 458, 459, &end # # 25 VAL HB 25 VAL HN 2.80 (# 256:10 Unique 2.62, 2.76 A) &rst ixpk= 256, nxpk= 10, iat= 357, 353, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 10-2:257 25 VAL HN 4.50 (# 257:10 Single Ambig) &rst ixpk= 257, nxpk= 10, iat= -1, 353, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1=1108,1109,1110,1112,1113,1114, 503, 504, 505, 507, 508, 509, &end # # 25 VAL MGX 25 VAL HN 2.80 (# 258:10 Unique 2.58, 4.18 A) &rst ixpk= 258, nxpk= 10, iat= -1, 353, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 359, 360, 361, 363, 364, 365, &end # # 25 VAL MGY 25 VAL HN 4.50 (# 259:10 Unique 2.58, 4.18 A) &rst ixpk= 259, nxpk= 10, iat= -1, 353, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 359, 360, 361, 363, 364, 365, &end # # 24 PHE HB+ 25 VAL HN 3.50 (# 260:10 Unique 2.83, 3.80 A) &rst ixpk= 260, nxpk= 10, iat= -1, 353, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 337, 338, &end # # 24 PHE HB- 25 VAL HN 3.50 (# 261:10 Unique 2.83, 3.80 A) &rst ixpk= 261, nxpk= 10, iat= -1, 353, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 337, 338, &end # # 0 AMB 10-2:262 25 VAL HN 4.50 (# 262:10 Single Ambig) &rst ixpk= 262, nxpk= 10, iat= -1, 353, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 461, 462, 461, 462, &end # # 0 AMB 10-2:263 24 PHE HN 3.50 (# 263:10 Single Ambig) &rst ixpk= 263, nxpk= 10, iat= -1, 333, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 258, 259, 260, 262, 263, 264, 503, 504, 505, 507, 508, 509, &end # # 24 PHE HB+ 24 PHE HN 2.80 (# 264:10 Unique 2.14, 2.88 A) &rst ixpk= 264, nxpk= 10, iat= -1, 333, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 337, 338, &end # # 24 PHE HB- 24 PHE HN 2.80 (# 265:10 Unique 2.14, 2.88 A) &rst ixpk= 265, nxpk= 10, iat= -1, 333, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 337, 338, &end # # 23 ALA MB 24 PHE HN 3.50 (# 266:10 Unique 2.43, 3.49 A) &rst ixpk= 266, nxpk= 10, iat= -1, 333, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 327, 328, 329, &end # # 34 LEU MDY 24 PHE HN 4.50 (# 267:10 Unique 3.78, 7.10 A) &rst ixpk= 267, nxpk= 10, iat= -1, 333, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 487, 488, 489, 491, 492, 493, &end # # 62 VAL MGX 7 VAL HN 3.50 (# 268:10 Unique 3.06, 5.75 A) &rst ixpk= 268, nxpk= 10, iat= -1, 98, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 921, 922, 923, 925, 926, 927, &end # # 7 VAL HA 7 VAL HN 2.80 (# 269:10 Unique 2.75, 2.82 A) &rst ixpk= 269, nxpk= 10, iat= 100, 98, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 10-2:271 0 AMB 10-1:271 2.80 (# 271:10 Double Ambig) &rst ixpk= 271, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 87, 88, 87, 88, 833, 834, igr2= 98, 829, &end # # 7 VAL MGX 7 VAL HN 2.80 (# 272:10 Unique 1.94, 3.41 A) &rst ixpk= 272, nxpk= 10, iat= -1, 98, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 104, 105, 106, 108, 109, 110, &end # # 0 AMB 10-2:273 7 VAL HN 2.80 (# 273:10 Single Ambig) &rst ixpk= 273, nxpk= 10, iat= -1, 98, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr1= 104, 105, 106, 108, 109, 110, 966, 967, 968, 970, 971, 972, 966, 967, 968, 970, 971, 972, &end # # 0 AMB 10-2:279 87 GLU HN 2.80 (# 279:10 Single Ambig) &rst ixpk= 279, nxpk= 10, iat= -1,1306, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1286,1308, &end # # 56 ASP HA 57 GLU HN 2.80 (# 283:10 Unique 2.18, 2.24 A) &rst ixpk= 283, nxpk= 10, iat= 819, 829, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 56 ASP HB+ 57 GLU HN 3.50 (# 284:10 Unique 2.81, 3.84 A) &rst ixpk= 284, nxpk= 10, iat= -1, 829, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 821, 822, &end # # 56 ASP HB- 57 GLU HN 3.50 (# 285:10 Unique 2.81, 3.84 A) &rst ixpk= 285, nxpk= 10, iat= -1, 829, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 821, 822, &end # # 57 GLU HG+ 57 GLU HN 4.50 (# 286:10 Unique 4.22, 4.46 A) &rst ixpk= 286, nxpk= 10, iat= -1, 829, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 836, 837, &end # # 14 LYS HG- 57 GLU HN 4.50 (# 287:10 Unique 3.56, 4.92 A) &rst ixpk= 287, nxpk= 10, iat= -1, 829, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 197, 198, &end # # 0 AMB 10-2:288 0 AMB 10-1:288 4.50 (# 288:10 Double Ambig) &rst ixpk= 288, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1=1372,1373,1372,1373,1288,1289,1288,1289, igr2=1368,1306, &end # # 0 AMB 10-2:291 0 AMB 10-1:291 2.80 (# 291:10 Double Ambig) &rst ixpk= 291, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 65,1364, 85, igr2= 83,1368, &end # # 90 PRO HB- 91 ARG HN 2.80 (# 292:10 Unique 2.08, 3.46 A) &rst ixpk= 292, nxpk= 10, iat= -1,1368, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1361,1362, &end # # 11 TYR HB- 6 GLU HN 7.00 (# 294:10 Unique 6.60, 8.75 A) &rst ixpk= 294, nxpk= 10, iat= -1, 83, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 152, 153, &end # # 0 AMB 10-2:295 0 AMB 10-1:295 2.80 (# 295:10 Double Ambig) &rst ixpk= 295, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94, igr1=1358,1359,1358,1359, 87, 88, 87, 88, igr2=1368, 83, &end # # 0 AMB 10-2:296 6 GLU HN 4.50 (# 296:10 Single Ambig) &rst ixpk= 296, nxpk= 10, iat= -1, 83, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 921, 922, 923, 925, 926, 927, 104, 105, 106, 108, 109, 110, 966, 967, 968, 970, 971, 972, 966, 967, 968, 970, 971, 972, &end # # 5 PHE HB- 6 GLU HN 4.50 (# 297:10 Unique 2.17, 3.99 A) &rst ixpk= 297, nxpk= 10, iat= -1, 83, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 67, 68, &end # # 62 VAL MGX 6 GLU HN 4.50 (# 298:10 Unique 4.22, 7.31 A) &rst ixpk= 298, nxpk= 10, iat= -1, 83, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 921, 922, 923, 925, 926, 927, &end # # 0 AMB 10-2:299 0 AMB 10-1:299 2.80 (# 299:10 Double Ambig) &rst ixpk= 299, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1=1516,1430, igr2=1529,1428, &end # # 26 ALA MB 16 THR HN 4.50 (# 304:10 Unique 4.85, 6.07 A) &rst ixpk= 304, nxpk= 10, iat= -1, 228, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 373, 374, 375, &end # # 76 ILE HA 61 LYS HN 4.50 (# 305:10 Unique 3.30, 4.34 A) &rst ixpk= 305, nxpk= 10, iat=1131, 893, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:306 61 LYS HN 4.50 (# 306:10 Single Ambig) &rst ixpk= 306, nxpk= 10, iat= -1, 893, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1122,1123, 152, 153, &end # # 60 VAL HB 61 LYS HN 3.50 (# 307:10 Unique 1.99, 2.59 A) &rst ixpk= 307, nxpk= 10, iat= 881, 893, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 61 LYS HB- 61 LYS HN 2.80 (# 308:10 Unique 2.49, 3.39 A) &rst ixpk= 308, nxpk= 10, iat= -1, 893, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 897, 898, &end # # 0 AMB 10-2:309 61 LYS HN 3.50 (# 309:10 Single Ambig) &rst ixpk= 309, nxpk= 10, iat= -1, 893, r1= 1.30, r2= 1.80, r3= 4.58, r4= 5.08, igr1= 900, 901,1188,1189,1190, &end # # 0 AMB 10-2:310 61 LYS HN 2.80 (# 310:10 Single Ambig) &rst ixpk= 310, nxpk= 10, iat= -1, 893, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 897, 898,1103,1104, &end # # 0 AMB 10-2:311 61 LYS HN 4.50 (# 311:10 Single Ambig) &rst ixpk= 311, nxpk= 10, iat= -1, 893, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1=1142,1143,1144, 921, 922, 923, 925, 926, 927, &end # # 0 AMB 10-2:312 61 LYS HN 3.50 (# 312:10 Single Ambig) &rst ixpk= 312, nxpk= 10, iat= -1, 893, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 138, 139, 140, 142, 143, 144, 138, 139, 140, 142, 143, 144, &end # # 0 AMB 10-2:314 101 GLU HN 3.50 (# 314:10 Single Ambig) &rst ixpk= 314, nxpk= 10, iat= -1,1529, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1518,1519,1533,1534, &end # # 118 TRP HA 118 TRP HN 4.50 (# 315:10 Unique 2.27, 2.76 A) &rst ixpk= 315, nxpk= 10, iat=1791,1789, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:316 118 TRP HN 4.50 (# 316:10 Single Ambig) &rst ixpk= 316, nxpk= 10, iat= -1,1789, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1778,1779,1778,1779, &end # # 41 THR HA 42 HIS HN 4.50 (# 317:10 Unique 2.17, 2.36 A) &rst ixpk= 317, nxpk= 10, iat= 593, 605, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 42 HIS HB+ 42 HIS HN 4.50 (# 318:10 Unique 2.20, 2.89 A) &rst ixpk= 318, nxpk= 10, iat= -1, 605, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 609, 610, &end # # 41 THR HG1 42 HIS HN 5.50 (# 319:10 Unique 1.97, 3.14 A) &rst ixpk= 319, nxpk= 10, iat= 601, 605, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 127 LEU HA 128 ILE HN 3.50 (# 320:10 Unique 2.14, 2.24 A) &rst ixpk= 320, nxpk= 10, iat=1949,1966, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 56 ASP HA 56 ASP HN 3.50 (# 321:10 Unique 2.94, 2.95 A) &rst ixpk= 321, nxpk= 10, iat= 819, 817, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 55 GLY HA- 56 ASP HN 3.50 (# 322:10 Unique 2.95, 3.25 A) &rst ixpk= 322, nxpk= 10, iat= -1, 817, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 812, 813, &end # # 54 VAL HA 56 ASP HN 3.50 (# 323:10 Unique 3.24, 3.35 A) &rst ixpk= 323, nxpk= 10, iat= 796, 817, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 56 ASP HB+ 56 ASP HN 2.80 (# 324:10 Unique 2.42, 2.89 A) &rst ixpk= 324, nxpk= 10, iat= -1, 817, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 821, 822, &end # # 56 ASP HB- 56 ASP HN 2.80 (# 325:10 Unique 2.42, 2.89 A) &rst ixpk= 325, nxpk= 10, iat= -1, 817, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 821, 822, &end # # 15 VAL HB 56 ASP HN 2.80 (# 326:10 Unique 2.25, 2.49 A) &rst ixpk= 326, nxpk= 10, iat= 216, 817, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 15 VAL MGY 56 ASP HN 2.80 (# 327:10 Unique 2.73, 4.52 A) &rst ixpk= 327, nxpk= 10, iat= -1, 817, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 218, 219, 220, 222, 223, 224, &end # # 0 AMB 10-2:328 56 ASP HN 2.80 (# 328:10 Single Ambig) &rst ixpk= 328, nxpk= 10, iat= -1, 817, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 218, 219, 220, 222, 223, 224, 800, 801, 802, 804, 805, 806, &end # # 24 PHE HB+ 16 THR HN 4.50 (# 329:10 Unique 3.04, 4.02 A) &rst ixpk= 329, nxpk= 10, iat= -1, 228, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 337, 338, &end # # 24 PHE HB- 16 THR HN 4.50 (# 330:10 Unique 3.04, 4.02 A) &rst ixpk= 330, nxpk= 10, iat= -1, 228, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 337, 338, &end # # 25 VAL HA 16 THR HN 2.80 (# 331:10 Unique 2.59, 2.96 A) &rst ixpk= 331, nxpk= 10, iat= 355, 228, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 15 VAL HA 16 THR HN 2.80 (# 332:10 Unique 2.14, 2.22 A) &rst ixpk= 332, nxpk= 10, iat= 214, 228, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 15 VAL HB 16 THR HN 4.50 (# 333:10 Unique 3.74, 3.89 A) &rst ixpk= 333, nxpk= 10, iat= 216, 228, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:334 16 THR HN 2.80 (# 334:10 Single Ambig) &rst ixpk= 334, nxpk= 10, iat= -1, 228, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 234, 235, 236, 238, &end # # 15 VAL MGY 16 THR HN 2.80 (# 335:10 Unique 2.05, 3.99 A) &rst ixpk= 335, nxpk= 10, iat= -1, 228, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 218, 219, 220, 222, 223, 224, &end # # 15 VAL MGX 16 THR HN 2.80 (# 336:10 Unique 2.05, 3.99 A) &rst ixpk= 336, nxpk= 10, iat= -1, 228, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 218, 219, 220, 222, 223, 224, &end # # 25 VAL MGX 16 THR HN 3.50 (# 337:10 Unique 3.18, 5.31 A) &rst ixpk= 337, nxpk= 10, iat= -1, 228, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 359, 360, 361, 363, 364, 365, &end # # 25 VAL MGY 16 THR HN 4.50 (# 338:10 Unique 3.18, 5.31 A) &rst ixpk= 338, nxpk= 10, iat= -1, 228, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 359, 360, 361, 363, 364, 365, &end # # 84 GLU HA 84 GLU HN 3.50 (# 339:10 Unique 2.27, 2.84 A) &rst ixpk= 339, nxpk= 10, iat=1249,1247, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 41 THR HB 42 HIS HN 4.50 (# 341:10 Unique 2.61, 3.63 A) &rst ixpk= 341, nxpk= 10, iat= 595, 605, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 42 HIS HA 42 HIS HN 4.50 (# 342:10 Unique 2.76, 2.83 A) &rst ixpk= 342, nxpk= 10, iat= 607, 605, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 42 HIS HB- 42 HIS HN 3.50 (# 343:10 Unique 2.20, 2.89 A) &rst ixpk= 343, nxpk= 10, iat= -1, 605, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 609, 610, &end # # 128 ILE HB 128 ILE HN 4.50 (# 344:10 Unique 2.54, 3.20 A) &rst ixpk= 344, nxpk= 10, iat=1970,1966, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:345 80 GLN HN 3.50 (# 345:10 Single Ambig) &rst ixpk= 345, nxpk= 10, iat= -1,1196, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1184,1174, &end # # 77 ARG HA 80 GLN HN 4.50 (# 346:10 Unique 3.13, 3.80 A) &rst ixpk= 346, nxpk= 10, iat=1150,1196, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:347 80 GLN HN 2.80 (# 347:10 Single Ambig) &rst ixpk= 347, nxpk= 10, iat= -1,1196, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1=1203,1204,1203,1204, &end # # 0 AMB 10-2:348 80 GLN HN 2.80 (# 348:10 Single Ambig) &rst ixpk= 348, nxpk= 10, iat= -1,1196, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1=1200,1201,1200,1201, &end # # 0 AMB 10-2:349 80 GLN HN 4.50 (# 349:10 Single Ambig) &rst ixpk= 349, nxpk= 10, iat= -1,1196, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1188,1189,1190,1227,1228,1229, &end # # 80 GLN HA 80 GLN HN 3.50 (# 350:10 Unique 2.83, 2.92 A) &rst ixpk= 350, nxpk= 10, iat=1198,1196, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:351 80 GLN HN 5.50 (# 351:10 Single Ambig) &rst ixpk= 351, nxpk= 10, iat= -1,1196, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69, igr1=1176,1177,1178, 897, 898, &end # # 0 AMB 10-2:361 0 AMB 10-1:361 3.50 (# 361:10 Double Ambig) &rst ixpk= 361, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1667,1720, igr2=1684,1718, &end # # 9 SER HB+ 10 VAL HN 2.80 (# 362:10 Unique 1.95, 2.90 A) &rst ixpk= 362, nxpk= 10, iat= -1, 132, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 125, 126, &end # # 118 TRP HA 117 GLU HN 7.00 (# 367:10 Unique 4.16, 5.10 A) &rst ixpk= 367, nxpk= 10, iat=1791,1774, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 4 LYS HG+ 4 LYS HN 4.50 (# 368:10 Unique 1.98, 3.63 A) &rst ixpk= 368, nxpk= 10, iat= -1, 41, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 48, 49, &end # # 3 ALA HA 4 LYS HN 4.50 (# 369:10 Unique 2.14, 2.26 A) &rst ixpk= 369, nxpk= 10, iat= 33, 41, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 4 LYS HA 4 LYS HN 3.50 (# 370:10 Unique 2.86, 2.93 A) &rst ixpk= 370, nxpk= 10, iat= 43, 41, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 4 LYS HB+ 4 LYS HN 3.50 (# 371:10 Unique 2.25, 3.06 A) &rst ixpk= 371, nxpk= 10, iat= -1, 41, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 45, 46, &end # # 0 AMB 10-2:372 4 LYS HN 2.80 (# 372:10 Single Ambig) &rst ixpk= 372, nxpk= 10, iat= -1, 41, r1= 1.30, r2= 1.80, r3= 3.66, r4= 4.16, igr1= 35, 36, 37, 45, 46, &end # # 0 AMB 10-2:373 0 AMB 10-1:373 3.50 (# 373:10 Double Ambig) &rst ixpk= 373, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1708, 473, 474, igr2=1718, 478, &end # # 9 SER HA 10 VAL HN 2.80 (# 374:10 Unique 2.23, 2.48 A) &rst ixpk= 374, nxpk= 10, iat= 123, 132, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 9 SER HB- 10 VAL HN 2.80 (# 375:10 Unique 1.95, 2.90 A) &rst ixpk= 375, nxpk= 10, iat= -1, 132, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 125, 126, &end # # 10 VAL HB 10 VAL HN 3.50 (# 376:10 Unique 2.55, 2.77 A) &rst ixpk= 376, nxpk= 10, iat= 136, 132, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:377 10 VAL HN 2.80 (# 377:10 Single Ambig) &rst ixpk= 377, nxpk= 10, iat= -1, 132, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 138, 139, 140, 142, 143, 144, 138, 139, 140, 142, 143, 144, &end # # 0 AMB 10-2:381 0 AMB 10-1:381 3.50 (# 381:10 Double Ambig) &rst ixpk= 381, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 867, 868,1781,1782,1781,1782, igr2= 860,1774, &end # # 58 VAL HB 59 GLN HN 2.80 (# 382:10 Unique 2.09, 3.40 A) &rst ixpk= 382, nxpk= 10, iat= 848, 860, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 10-2:383 0 AMB 10-1:383 2.80 (# 383:10 Double Ambig) &rst ixpk= 383, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1=1688,1689,1688,1689, 864, 865, igr2=1706, 860, &end # # 60 VAL MGY 59 GLN HN 4.50 (# 386:10 Unique 3.26, 5.83 A) &rst ixpk= 386, nxpk= 10, iat= -1, 860, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 883, 884, 885, 887, 888, 889, &end # # 0 AMB 10-2:387 113 ASP HN 4.50 (# 387:10 Single Ambig) &rst ixpk= 387, nxpk= 10, iat= -1,1706, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1710,1711,1710,1711, &end # # 33 GLY HA- 34 LEU HN 2.80 (# 389:10 Unique 2.33, 2.57 A) &rst ixpk= 389, nxpk= 10, iat= -1, 478, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 473, 474, &end # # 0 AMB 10-2:391 0 AMB 10-1:391 2.80 (# 391:10 Double Ambig) &rst ixpk= 391, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.11, r4= 4.61, igr1=1725,1726,1725,1726,1106, igr2=1718, 478, &end # # 34 LEU HB- 34 LEU HN 2.80 (# 392:10 Unique 2.57, 3.09 A) &rst ixpk= 392, nxpk= 10, iat= -1, 478, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 482, 483, &end # # 0 AMB 10-2:393 34 LEU HN 4.50 (# 393:10 Single Ambig) &rst ixpk= 393, nxpk= 10, iat= -1, 478, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1103,1104, 485, &end # # 74 LEU MDY 34 LEU HN 3.50 (# 395:10 Unique 2.31, 4.45 A) &rst ixpk= 395, nxpk= 10, iat= -1, 478, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1108,1109,1110,1112,1113,1114, &end # # 0 AMB 10-2:396 34 LEU HN 3.50 (# 396:10 Single Ambig) &rst ixpk= 396, nxpk= 10, iat= -1, 478, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1108,1109,1110,1112,1113,1114,1075,1076,1077, &end # # 34 LEU MDY 34 LEU HN 4.50 (# 397:10 Unique 4.71, 5.53 A) &rst ixpk= 397, nxpk= 10, iat= -1, 478, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 487, 488, 489, 491, 492, 493, &end # # 19 GLN HA 20 ALA HN 3.50 (# 398:10 Unique 2.28, 2.58 A) &rst ixpk= 398, nxpk= 10, iat= 270, 285, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 20 ALA HA 20 ALA HN 4.50 (# 399:10 Unique 2.28, 2.80 A) &rst ixpk= 399, nxpk= 10, iat= 287, 285, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 19 GLN HB+ 20 ALA HN 3.50 (# 400:10 Unique 1.95, 3.02 A) &rst ixpk= 400, nxpk= 10, iat= -1, 285, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 272, 273, &end # # 19 GLN HB- 20 ALA HN 4.50 (# 401:10 Unique 1.95, 3.02 A) &rst ixpk= 401, nxpk= 10, iat= -1, 285, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 272, 273, &end # # 20 ALA MB 20 ALA HN 2.80 (# 402:10 Unique 2.08, 2.98 A) &rst ixpk= 402, nxpk= 10, iat= -1, 285, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 289, 290, 291, &end # # 115 LEU HA 116 GLU HN 3.50 (# 403:10 Unique 2.14, 2.35 A) &rst ixpk= 403, nxpk= 10, iat=1742,1759, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 19 GLN HG- 19 GLN HN 3.50 (# 408:10 Unique 2.56, 4.00 A) &rst ixpk= 408, nxpk= 10, iat= -1, 268, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 275, 276, &end # # 19 GLN HG+ 19 GLN HN 3.50 (# 409:10 Unique 2.56, 4.00 A) &rst ixpk= 409, nxpk= 10, iat= -1, 268, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 275, 276, &end # # 0 AMB 10-2:410 19 GLN HN 2.80 (# 410:10 Single Ambig) &rst ixpk= 410, nxpk= 10, iat= -1, 268, r1= 1.30, r2= 1.80, r3= 3.66, r4= 4.16, igr1= 272, 273, 327, 328, 329, &end # # 18 LEU MDX 19 GLN HN 3.50 (# 411:10 Unique 1.96, 5.14 A) &rst ixpk= 411, nxpk= 10, iat= -1, 268, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 258, 259, 260, 262, 263, 264, &end # # 19 GLN HB+ 19 GLN HN 3.50 (# 412:10 Unique 2.26, 3.17 A) &rst ixpk= 412, nxpk= 10, iat= -1, 268, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 272, 273, &end # # 18 LEU HB+ 19 GLN HN 3.50 (# 413:10 Unique 2.42, 3.65 A) &rst ixpk= 413, nxpk= 10, iat= -1, 268, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 253, 254, &end # # 18 LEU HB- 19 GLN HN 2.80 (# 414:10 Unique 2.42, 3.65 A) &rst ixpk= 414, nxpk= 10, iat= -1, 268, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 253, 254, &end # # 0 AMB 10-2:415 0 AMB 10-1:415 3.50 (# 415:10 Double Ambig) &rst ixpk= 415, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1915,1462, igr2=1935,1470, &end # # 44 PHE HB- 44 PHE HN 2.80 (# 416:10 Unique 2.32, 3.05 A) &rst ixpk= 416, nxpk= 10, iat= -1, 629, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 633, 634, &end # # 44 PHE HB+ 44 PHE HN 3.50 (# 417:10 Unique 2.32, 3.05 A) &rst ixpk= 417, nxpk= 10, iat= -1, 629, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 633, 634, &end # # 0 AMB 10-2:418 65 VAL HN 2.80 (# 418:10 Single Ambig) &rst ixpk= 418, nxpk= 10, iat= -1, 960, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr1= 966, 967, 968, 970, 971, 972, 966, 967, 968, 970, 971, 972, 104, 105, 106, 108, 109, 110, &end # # 0 AMB 10-2:419 65 VAL HN 2.80 (# 419:10 Single Ambig) &rst ixpk= 419, nxpk= 10, iat= -1, 960, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 952, 962, &end # # 0 AMB 10-2:420 65 VAL HN 4.50 (# 420:10 Single Ambig) &rst ixpk= 420, nxpk= 10, iat= -1, 960, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 964, 102, &end # # 64 ALA MB 65 VAL HN 2.80 (# 421:10 Unique 2.18, 3.60 A) &rst ixpk= 421, nxpk= 10, iat= -1, 960, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 954, 955, 956, &end # # 7 VAL MGX 65 VAL HN 2.80 (# 422:10 Unique 2.47, 5.24 A) &rst ixpk= 422, nxpk= 10, iat= -1, 960, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 104, 105, 106, 108, 109, 110, &end # # 126 ASP HA 126 ASP HN 4.50 (# 423:10 Unique 2.28, 2.81 A) &rst ixpk= 423, nxpk= 10, iat=1937,1935, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 44 PHE HA 44 PHE HN 3.50 (# 424:10 Unique 2.83, 2.93 A) &rst ixpk= 424, nxpk= 10, iat= 631, 629, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:425 44 PHE HN 2.80 (# 425:10 Single Ambig) &rst ixpk= 425, nxpk= 10, iat= -1, 629, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 624, 625, 624, 625, &end # # 69 LYS HA 68 GLU HN 5.50 (# 426:10 Unique 5.00, 5.25 A) &rst ixpk= 426, nxpk= 10, iat=1020,1003, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:427 0 AMB 10-1:427 2.80 (# 427:10 Double Ambig) &rst ixpk= 427, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1=1489,1005, igr2=1503,1003, &end # # 68 GLU HG- 68 GLU HN 2.80 (# 428:10 Unique 1.98, 3.15 A) &rst ixpk= 428, nxpk= 10, iat= -1,1003, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1010,1011, &end # # 0 AMB 10-2:429 68 GLU HN 2.80 (# 429:10 Single Ambig) &rst ixpk= 429, nxpk= 10, iat= -1,1003, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1=1007,1008,1007,1008, &end # # 69 LYS HB- 68 GLU HN 5.50 (# 430:10 Unique 4.26, 5.20 A) &rst ixpk= 430, nxpk= 10, iat= -1,1003, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1022,1023, &end # # 66 ASP HB- 68 GLU HN 4.50 (# 431:10 Unique 3.37, 4.63 A) &rst ixpk= 431, nxpk= 10, iat= -1,1003, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 980, 981, &end # # 125 LYS HA 126 ASP HN 4.50 (# 432:10 Unique 2.14, 2.41 A) &rst ixpk= 432, nxpk= 10, iat=1915,1935, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 4 LYS HG- 5 PHE HN 5.50 (# 434:10 Unique 2.24, 4.56 A) &rst ixpk= 434, nxpk= 10, iat= -1, 63, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 48, 49, &end # # 72 ILE QD1 5 PHE HN 5.50 (# 435:10 Unique 5.50,10.22 A) &rst ixpk= 435, nxpk= 10, iat= -1, 63, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1=1082,1083,1084, &end # # 0 AMB 10-2:436 5 PHE HN 2.80 (# 436:10 Single Ambig) &rst ixpk= 436, nxpk= 10, iat= -1, 63, r1= 1.30, r2= 1.80, r3= 3.66, r4= 4.16, igr1= 45, 46, 35, 36, 37, &end # # 5 PHE HA 5 PHE HN 3.50 (# 437:10 Unique 2.28, 2.81 A) &rst ixpk= 437, nxpk= 10, iat= 65, 63, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 4 LYS HA 5 PHE HN 3.50 (# 438:10 Unique 3.09, 3.40 A) &rst ixpk= 438, nxpk= 10, iat= 43, 63, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 5 PHE HB- 5 PHE HN 3.50 (# 439:10 Unique 2.18, 3.00 A) &rst ixpk= 439, nxpk= 10, iat= -1, 63, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 67, 68, &end # # 5 PHE HB+ 5 PHE HN 3.50 (# 440:10 Unique 2.18, 3.00 A) &rst ixpk= 440, nxpk= 10, iat= -1, 63, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 67, 68, &end # # 4 LYS HB+ 5 PHE HN 4.50 (# 441:10 Unique 2.15, 3.60 A) &rst ixpk= 441, nxpk= 10, iat= -1, 63, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 45, 46, &end # # 4 LYS HG+ 5 PHE HN 5.50 (# 442:10 Unique 2.24, 4.56 A) &rst ixpk= 442, nxpk= 10, iat= -1, 63, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 48, 49, &end # # 0 AMB 10-2:443 5 PHE HN 4.50 (# 443:10 Single Ambig) &rst ixpk= 443, nxpk= 10, iat= -1, 63, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 921, 922, 923, 925, 926, 927, 966, 967, 968, 970, 971, 972, 966, 967, 968, 970, 971, 972, &end # # 0 AMB 10-2:447 23 ALA HN 4.50 (# 447:10 Single Ambig) &rst ixpk= 447, nxpk= 10, iat= -1, 323, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 709, 710, 709, 710, &end # # 0 AMB 10-2:448 0 AMB 10-1:448 2.80 (# 448:10 Double Ambig) &rst ixpk= 448, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1=1308, 318, 319, igr2=1321, 323, &end # # 22 GLY HA- 23 ALA HN 2.80 (# 449:10 Unique 2.16, 2.58 A) &rst ixpk= 449, nxpk= 10, iat= -1, 323, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 318, 319, &end # # 0 AMB 10-2:450 23 ALA HN 5.50 (# 450:10 Single Ambig) &rst ixpk= 450, nxpk= 10, iat= -1, 323, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69, igr1= 534, 253, 254, 768, 769, &end # # 23 ALA MB 23 ALA HN 2.80 (# 451:10 Unique 2.29, 3.03 A) &rst ixpk= 451, nxpk= 10, iat= -1, 323, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 327, 328, 329, &end # # 0 AMB 10-2:452 0 AMB 10-1:452 2.80 (# 452:10 Double Ambig) &rst ixpk= 452, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr1= 712, 713, 714, 581, 582, 583, 585, 586, 587, igr2= 323, 560, &end # # 34 LEU MDY 23 ALA HN 2.80 (# 453:10 Unique 2.71, 5.94 A) &rst ixpk= 453, nxpk= 10, iat= -1, 323, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 487, 488, 489, 491, 492, 493, &end # # 18 LEU HG 49 ASN HN 7.00 (# 454:10 Unique 3.78, 6.15 A) &rst ixpk= 454, nxpk= 10, iat= 256, 718, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 0 AMB 10-2:455 49 ASN HN 2.80 (# 455:10 Single Ambig) &rst ixpk= 455, nxpk= 10, iat= -1, 718, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 720, 689, &end # # 0 AMB 10-2:456 49 ASN HN 5.50 (# 456:10 Single Ambig) &rst ixpk= 456, nxpk= 10, iat= -1, 718, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 287, 734, &end # # 49 ASN HB+ 49 ASN HN 2.80 (# 458:10 Unique 2.32, 3.17 A) &rst ixpk= 458, nxpk= 10, iat= -1, 718, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 722, 723, &end # # 0 AMB 10-2:459 49 ASN HN 2.80 (# 459:10 Single Ambig) &rst ixpk= 459, nxpk= 10, iat= -1, 718, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 722, 723, 691, 692, &end # # 50 GLU HG+ 49 ASN HN 4.50 (# 460:10 Unique 3.91, 4.86 A) &rst ixpk= 460, nxpk= 10, iat= -1, 718, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 739, 740, &end # # 48 ILE HB 49 ASN HN 4.50 (# 461:10 Unique 3.91, 4.06 A) &rst ixpk= 461, nxpk= 10, iat= 703, 718, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:462 23 ALA HN 4.50 (# 462:10 Single Ambig) &rst ixpk= 462, nxpk= 10, iat= -1, 323, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 581, 582, 583, 585, 586, 587,1142,1143,1144, 705, 706, 707, &end # # 75 SER HB+ 78 ALA HN 4.50 (# 463:10 Unique 2.24, 3.60 A) &rst ixpk= 463, nxpk= 10, iat= -1,1172, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1122,1123, &end # # 75 SER HB- 78 ALA HN 5.50 (# 464:10 Unique 2.24, 3.60 A) &rst ixpk= 464, nxpk= 10, iat= -1,1172, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1122,1123, &end # # 61 LYS HB+ 78 ALA HN 4.50 (# 465:10 Unique 4.43, 7.28 A) &rst ixpk= 465, nxpk= 10, iat= -1,1172, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 897, 898, &end # # 77 ARG HG+ 78 ALA HN 3.50 (# 466:10 Unique 2.18, 2.77 A) &rst ixpk= 466, nxpk= 10, iat= -1,1172, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1155,1156, &end # # 77 ARG HA 78 ALA HN 4.50 (# 468:10 Unique 3.43, 3.46 A) &rst ixpk= 468, nxpk= 10, iat=1150,1172, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 78 ALA MB 78 ALA HN 2.80 (# 469:10 Unique 2.13, 2.91 A) &rst ixpk= 469, nxpk= 10, iat= -1,1172, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1=1176,1177,1178, &end # # 0 AMB 10-2:470 78 ALA HN 3.50 (# 470:10 Single Ambig) &rst ixpk= 470, nxpk= 10, iat= -1,1172, r1= 1.30, r2= 1.80, r3= 4.58, r4= 5.08, igr1=1152,1153,1135,1136,1137, &end # # 77 ARG HG- 78 ALA HN 2.80 (# 471:10 Unique 2.18, 2.77 A) &rst ixpk= 471, nxpk= 10, iat= -1,1172, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1155,1156, &end # # 30 GLU HA 31 THR HN 3.50 (# 472:10 Unique 3.53, 3.54 A) &rst ixpk= 472, nxpk= 10, iat= 427, 440, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 31 THR HA 31 THR HN 3.50 (# 473:10 Unique 2.89, 2.94 A) &rst ixpk= 473, nxpk= 10, iat= 442, 440, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 29 GLU HA 31 THR HN 5.50 (# 474:10 Unique 4.59, 4.76 A) &rst ixpk= 474, nxpk= 10, iat= 412, 440, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 31 THR HB 31 THR HN 3.50 (# 475:10 Unique 2.47, 2.66 A) &rst ixpk= 475, nxpk= 10, iat= 444, 440, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:476 31 THR HN 4.50 (# 476:10 Single Ambig) &rst ixpk= 476, nxpk= 10, iat= -1, 440, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 432, 433, 432, 433, &end # # 30 GLU HB- 31 THR HN 4.50 (# 477:10 Unique 1.92, 3.67 A) &rst ixpk= 477, nxpk= 10, iat= -1, 440, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 429, 430, &end # # 31 THR HG1 31 THR HN 4.50 (# 478:10 Unique 2.51, 3.17 A) &rst ixpk= 478, nxpk= 10, iat= 450, 440, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 27 LEU HB- 31 THR HN 4.50 (# 479:10 Unique 3.07, 4.53 A) &rst ixpk= 479, nxpk= 10, iat= -1, 440, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 383, 384, &end # # 0 AMB 10-2:480 0 AMB 10-1:480 2.80 (# 480:10 Double Ambig) &rst ixpk= 480, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 501,1310,1311, igr2= 323,1321, &end # # 0 AMB 10-2:482 58 VAL HN 4.50 (# 482:10 Single Ambig) &rst ixpk= 482, nxpk= 10, iat= -1, 844, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 194, 195, 194, 195, 200, 201, 200, 201, &end # # 57 GLU HG+ 58 VAL HN 3.50 (# 483:10 Unique 3.06, 3.72 A) &rst ixpk= 483, nxpk= 10, iat= -1, 844, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 836, 837, &end # # 58 VAL HB 58 VAL HN 4.50 (# 484:10 Unique 2.56, 3.22 A) &rst ixpk= 484, nxpk= 10, iat= 848, 844, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:485 58 VAL HN 3.50 (# 485:10 Single Ambig) &rst ixpk= 485, nxpk= 10, iat= -1, 844, r1= 1.30, r2= 1.80, r3= 4.58, r4= 5.08, igr1= 175, 176, 177, 197, 198, &end # # 15 VAL MGY 58 VAL HN 4.50 (# 486:10 Unique 3.17, 5.79 A) &rst ixpk= 486, nxpk= 10, iat= -1, 844, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 218, 219, 220, 222, 223, 224, &end # # 58 VAL MGY 58 VAL HN 2.80 (# 487:10 Unique 1.95, 3.70 A) &rst ixpk= 487, nxpk= 10, iat= -1, 844, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 850, 851, 852, 854, 855, 856, &end # # 58 VAL MGX 58 VAL HN 2.80 (# 488:10 Unique 1.95, 3.70 A) &rst ixpk= 488, nxpk= 10, iat= -1, 844, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 850, 851, 852, 854, 855, 856, &end # # 36 HIS HB+ 39 GLU HN 4.50 (# 489:10 Unique 1.95, 3.33 A) &rst ixpk= 489, nxpk= 10, iat= -1, 560, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 517, 518, &end # # 87 GLU HA 88 SER HN 3.50 (# 490:10 Unique 2.14, 2.22 A) &rst ixpk= 490, nxpk= 10, iat=1308,1321, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:491 39 GLU HN 4.50 (# 491:10 Single Ambig) &rst ixpk= 491, nxpk= 10, iat= -1, 560, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 553, 554, 553, 554, &end # # 77 ARG HD+ 39 GLU HN 5.50 (# 493:10 Unique 4.35, 5.82 A) &rst ixpk= 493, nxpk= 10, iat= -1, 560, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1158,1159, &end # # 87 GLU HB+ 88 SER HN 4.50 (# 497:10 Unique 2.28, 3.91 A) &rst ixpk= 497, nxpk= 10, iat= -1,1321, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1310,1311, &end # # 0 AMB 10-2:498 39 GLU HN 3.50 (# 498:10 Single Ambig) &rst ixpk= 498, nxpk= 10, iat= -1, 560, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 581, 582, 583, 585, 586, 587, 503, 504, 505, 507, 508, 509, &end # # 0 AMB 10-2:502 9 SER HN 4.50 (# 502:10 Single Ambig) &rst ixpk= 502, nxpk= 10, iat= -1, 121, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 104, 105, 106, 108, 109, 110, 900, 901, &end # # 27 LEU HA 14 LYS HN 4.50 (# 503:10 Unique 3.57, 4.08 A) &rst ixpk= 503, nxpk= 10, iat= 381, 190, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:504 14 LYS HN 4.50 (# 504:10 Single Ambig) &rst ixpk= 504, nxpk= 10, iat= -1, 190, r1= 1.30, r2= 1.80, r3= 6.22, r4= 6.72, igr1= 386, 218, 219, 220, 222, 223, 224, &end # # 0 AMB 10-2:505 14 LYS HN 4.50 (# 505:10 Single Ambig) &rst ixpk= 505, nxpk= 10, iat= -1, 190, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 850, 851, 852, 854, 855, 856, 383, 384, &end # # 25 VAL HA 14 LYS HN 4.50 (# 506:10 Unique 3.65, 4.44 A) &rst ixpk= 506, nxpk= 10, iat= 355, 190, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 13 GLY HA- 14 LYS HN 2.80 (# 507:10 Unique 2.14, 2.59 A) &rst ixpk= 507, nxpk= 10, iat= -1, 190, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 185, 186, &end # # 0 AMB 10-2:508 14 LYS HN 2.80 (# 508:10 Single Ambig) &rst ixpk= 508, nxpk= 10, iat= -1, 190, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 200, 201, 200, 201, 194, 195, &end # # 26 ALA MB 14 LYS HN 3.50 (# 509:10 Unique 3.50, 4.52 A) &rst ixpk= 509, nxpk= 10, iat= -1, 190, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 373, 374, 375, &end # # 25 VAL MGY 14 LYS HN 2.80 (# 510:10 Unique 2.09, 4.64 A) &rst ixpk= 510, nxpk= 10, iat= -1, 190, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 359, 360, 361, 363, 364, 365, &end # # 14 LYS HG- 14 LYS HN 4.50 (# 511:10 Unique 2.33, 3.51 A) &rst ixpk= 511, nxpk= 10, iat= -1, 190, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 197, 198, &end # # 0 AMB 10-2:513 38 SER HN 3.50 (# 513:10 Single Ambig) &rst ixpk= 513, nxpk= 10, iat= -1, 549, r1= 1.30, r2= 1.80, r3= 4.58, r4= 5.08, igr1= 540, 541, 540, 541, 534, &end # # 0 AMB 10-2:514 38 SER HN 4.50 (# 514:10 Single Ambig) &rst ixpk= 514, nxpk= 10, iat= -1, 549, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 581, 582, 583, 585, 586, 587, 503, 504, 505, 507, 508, 509, &end # # 0 AMB 10-2:515 38 SER HN 5.50 (# 515:10 Single Ambig) &rst ixpk= 515, nxpk= 10, iat= -1, 549, r1= 1.30, r2= 1.80, r3= 8.20, r4= 8.70, igr1= 543, 544, 545,1155,1156, 487, 488, 489, 491, 492, 493, &end # # 0 AMB 10-2:516 38 SER HN 4.50 (# 516:10 Single Ambig) &rst ixpk= 516, nxpk= 10, iat= -1, 549, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 515, 562, 631, &end # # 38 SER HA 38 SER HN 2.80 (# 517:10 Unique 2.82, 2.87 A) &rst ixpk= 517, nxpk= 10, iat= 551, 549, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 10-2:518 38 SER HN 2.80 (# 518:10 Single Ambig) &rst ixpk= 518, nxpk= 10, iat= -1, 549, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 553, 554, 553, 554, &end # # 37 ILE HA 38 SER HN 4.50 (# 519:10 Unique 3.42, 3.49 A) &rst ixpk= 519, nxpk= 10, iat= 532, 549, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 36 HIS HB+ 38 SER HN 4.50 (# 520:10 Unique 2.21, 3.39 A) &rst ixpk= 520, nxpk= 10, iat= -1, 549, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 517, 518, &end # # 36 HIS HB- 38 SER HN 4.50 (# 521:10 Unique 2.21, 3.39 A) &rst ixpk= 521, nxpk= 10, iat= -1, 549, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 517, 518, &end # # 37 ILE QG2 38 SER HN 2.80 (# 523:10 Unique 1.95, 3.00 A) &rst ixpk= 523, nxpk= 10, iat= -1, 549, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 536, 537, 538, &end # # 9 SER HA 9 SER HN 2.80 (# 524:10 Unique 2.83, 2.90 A) &rst ixpk= 524, nxpk= 10, iat= 123, 121, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 8 GLY HA+ 9 SER HN 3.50 (# 525:10 Unique 2.85, 3.24 A) &rst ixpk= 525, nxpk= 10, iat= -1, 121, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 116, 117, &end # # 9 SER HB+ 9 SER HN 2.80 (# 526:10 Unique 2.41, 3.15 A) &rst ixpk= 526, nxpk= 10, iat= -1, 121, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 125, 126, &end # # 0 AMB 10-2:527 9 SER HN 2.80 (# 527:10 Single Ambig) &rst ixpk= 527, nxpk= 10, iat= -1, 121, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 125, 126, 116, 117, &end # # 7 VAL HA 9 SER HN 3.50 (# 528:10 Unique 3.19, 3.38 A) &rst ixpk= 528, nxpk= 10, iat= 100, 121, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:529 9 SER HN 4.50 (# 529:10 Single Ambig) &rst ixpk= 529, nxpk= 10, iat= -1, 121, r1= 1.30, r2= 1.80, r3= 5.88, r4= 6.38, igr1= 87, 88, 87, 88, 102, &end # # 62 VAL MGY 9 SER HN 3.50 (# 530:10 Unique 2.83, 5.89 A) &rst ixpk= 530, nxpk= 10, iat= -1, 121, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 921, 922, 923, 925, 926, 927, &end # # 62 VAL MGX 9 SER HN 4.50 (# 531:10 Unique 2.83, 5.89 A) &rst ixpk= 531, nxpk= 10, iat= -1, 121, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 921, 922, 923, 925, 926, 927, &end # # 62 VAL HB 9 SER HN 3.50 (# 532:10 Unique 3.49, 5.53 A) &rst ixpk= 532, nxpk= 10, iat= 919, 121, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 71 LYS HA 71 LYS HN 3.50 (# 533:10 Unique 2.93, 2.94 A) &rst ixpk= 533, nxpk= 10, iat=1049,1047, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:534 71 LYS HN 2.80 (# 534:10 Single Ambig) &rst ixpk= 534, nxpk= 10, iat= -1,1047, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1=1042,1043,1042,1043, &end # # 66 ASP HB+ 71 LYS HN 3.50 (# 535:10 Unique 1.95, 2.78 A) &rst ixpk= 535, nxpk= 10, iat= -1,1047, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 980, 981, &end # # 66 ASP HB- 71 LYS HN 3.50 (# 536:10 Unique 1.95, 2.78 A) &rst ixpk= 536, nxpk= 10, iat= -1,1047, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 980, 981, &end # # 71 LYS HB+ 71 LYS HN 3.50 (# 537:10 Unique 2.28, 2.89 A) &rst ixpk= 537, nxpk= 10, iat= -1,1047, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1051,1052, &end # # 71 LYS HB- 71 LYS HN 3.50 (# 538:10 Unique 2.28, 2.89 A) &rst ixpk= 538, nxpk= 10, iat= -1,1047, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1051,1052, &end # # 71 LYS HG- 71 LYS HN 4.50 (# 539:10 Unique 3.19, 4.35 A) &rst ixpk= 539, nxpk= 10, iat= -1,1047, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1054,1055, &end # # 0 AMB 10-2:540 47 ASP HN 3.50 (# 540:10 Single Ambig) &rst ixpk= 540, nxpk= 10, iat= -1, 687, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 669, 670, 669, 670, &end # # 0 AMB 10-2:541 0 AMB 10-1:541 2.80 (# 541:10 Double Ambig) &rst ixpk= 541, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 689, 720, igr2= 687, 764, &end # # 0 AMB 10-2:542 0 AMB 10-1:542 2.80 (# 542:10 Double Ambig) &rst ixpk= 542, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 751, 752, 691, 692, igr2= 764, 687, &end # # 52 LEU HB- 52 LEU HN 3.50 (# 543:10 Unique 2.27, 3.13 A) &rst ixpk= 543, nxpk= 10, iat= -1, 764, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 768, 769, &end # # 51 HIS HB- 52 LEU HN 4.50 (# 544:10 Unique 2.14, 2.95 A) &rst ixpk= 544, nxpk= 10, iat= -1, 764, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 751, 752, &end # # 52 LEU MDX 52 LEU HN 4.50 (# 545:10 Unique 3.52, 4.82 A) &rst ixpk= 545, nxpk= 10, iat= -1, 764, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 773, 774, 775, 777, 778, 779, &end # # 52 LEU HB+ 52 LEU HN 2.80 (# 546:10 Unique 2.27, 3.13 A) &rst ixpk= 546, nxpk= 10, iat= -1, 764, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 768, 769, &end # # 0 AMB 10-2:552 64 ALA HN 2.80 (# 552:10 Single Ambig) &rst ixpk= 552, nxpk= 10, iat= -1, 950, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 952, 933, &end # # 62 VAL HA 64 ALA HN 4.50 (# 553:10 Unique 3.60, 3.88 A) &rst ixpk= 553, nxpk= 10, iat= 917, 950, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 73 SER HB+ 64 ALA HN 2.80 (# 554:10 Unique 2.92, 4.51 A) &rst ixpk= 554, nxpk= 10, iat= -1, 950, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1092,1093, &end # # 0 AMB 10-2:555 64 ALA HN 7.00 (# 555:10 Single Ambig) &rst ixpk= 555, nxpk= 10, iat= -1, 950, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32, igr1=1103,1104, 897, 898, &end # # 64 ALA MB 64 ALA HN 2.80 (# 556:10 Unique 2.79, 3.46 A) &rst ixpk= 556, nxpk= 10, iat= -1, 950, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 954, 955, 956, &end # # 62 VAL MGY 64 ALA HN 2.80 (# 557:10 Unique 2.02, 4.34 A) &rst ixpk= 557, nxpk= 10, iat= -1, 950, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 921, 922, 923, 925, 926, 927, &end # # 0 AMB 10-2:558 64 ALA HN 2.80 (# 558:10 Single Ambig) &rst ixpk= 558, nxpk= 10, iat= -1, 950, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 921, 922, 923, 925, 926, 927, 940, 941, 942, 944, 945, 946, &end # # 7 VAL MGX 64 ALA HN 4.50 (# 559:10 Unique 3.08, 5.75 A) &rst ixpk= 559, nxpk= 10, iat= -1, 950, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 104, 105, 106, 108, 109, 110, &end # # 56 ASP HB+ 55 GLY HN 4.50 (# 566:10 Unique 4.48, 5.13 A) &rst ixpk= 566, nxpk= 10, iat= -1, 810, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 821, 822, &end # # 55 GLY HA+ 55 GLY HN 2.80 (# 567:10 Unique 2.29, 2.59 A) &rst ixpk= 567, nxpk= 10, iat= -1, 810, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 812, 813, &end # # 55 GLY HA- 55 GLY HN 2.80 (# 568:10 Unique 2.29, 2.59 A) &rst ixpk= 568, nxpk= 10, iat= -1, 810, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 812, 813, &end # # 54 VAL HA 55 GLY HN 2.80 (# 569:10 Unique 2.17, 2.23 A) &rst ixpk= 569, nxpk= 10, iat= 796, 810, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 15 VAL HB 55 GLY HN 2.80 (# 570:10 Unique 2.03, 2.34 A) &rst ixpk= 570, nxpk= 10, iat= 216, 810, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 10-2:571 55 GLY HN 5.50 (# 571:10 Single Ambig) &rst ixpk= 571, nxpk= 10, iat= -1, 810, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1= 234, 235, 236, 238, 253, 254, 197, 198, &end # # 15 VAL MGY 55 GLY HN 4.50 (# 572:10 Unique 2.72, 4.43 A) &rst ixpk= 572, nxpk= 10, iat= -1, 810, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 218, 219, 220, 222, 223, 224, &end # # 0 AMB 10-2:573 55 GLY HN 2.80 (# 573:10 Single Ambig) &rst ixpk= 573, nxpk= 10, iat= -1, 810, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 800, 801, 802, 804, 805, 806, 800, 801, 802, 804, 805, 806, &end # # 54 VAL HB 55 GLY HN 4.50 (# 574:10 Unique 3.84, 3.98 A) &rst ixpk= 574, nxpk= 10, iat= 798, 810, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 8 GLY HA+ 8 GLY HN 2.80 (# 581:10 Unique 2.33, 2.66 A) &rst ixpk= 581, nxpk= 10, iat= -1, 114, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 116, 117, &end # # 8 GLY HA- 8 GLY HN 2.80 (# 582:10 Unique 2.33, 2.66 A) &rst ixpk= 582, nxpk= 10, iat= -1, 114, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 116, 117, &end # # 7 VAL HA 8 GLY HN 2.80 (# 583:10 Unique 2.19, 2.24 A) &rst ixpk= 583, nxpk= 10, iat= 100, 114, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 10-2:584 8 GLY HN 4.50 (# 584:10 Single Ambig) &rst ixpk= 584, nxpk= 10, iat= -1, 114, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 906, 907, 906, 907, &end # # 62 VAL HB 8 GLY HN 2.80 (# 585:10 Unique 2.81, 4.83 A) &rst ixpk= 585, nxpk= 10, iat= 919, 114, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 7 VAL HB 8 GLY HN 4.50 (# 586:10 Unique 2.48, 3.23 A) &rst ixpk= 586, nxpk= 10, iat= 102, 114, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:587 8 GLY HN 5.50 (# 587:10 Single Ambig) &rst ixpk= 587, nxpk= 10, iat= -1, 114, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 897, 898, 938, &end # # 7 VAL MGX 8 GLY HN 3.50 (# 588:10 Unique 2.02, 4.39 A) &rst ixpk= 588, nxpk= 10, iat= -1, 114, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 104, 105, 106, 108, 109, 110, &end # # 0 AMB 10-2:589 8 GLY HN 3.50 (# 589:10 Single Ambig) &rst ixpk= 589, nxpk= 10, iat= -1, 114, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 104, 105, 106, 108, 109, 110, 921, 922, 923, 925, 926, 927, &end # # 62 VAL MGX 8 GLY HN 3.50 (# 590:10 Unique 2.67, 5.01 A) &rst ixpk= 590, nxpk= 10, iat= -1, 114, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 921, 922, 923, 925, 926, 927, &end # # 63 LEU HA 8 GLY HN 4.50 (# 591:10 Unique 2.81, 3.68 A) &rst ixpk= 591, nxpk= 10, iat= 933, 114, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 12 THR HB 12 THR HN 2.80 (# 592:10 Unique 2.66, 2.83 A) &rst ixpk= 592, nxpk= 10, iat= 173, 169, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 11 TYR HB+ 12 THR HN 2.80 (# 593:10 Unique 2.12, 3.33 A) &rst ixpk= 593, nxpk= 10, iat= -1, 169, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 152, 153, &end # # 11 TYR HB- 12 THR HN 2.80 (# 594:10 Unique 2.12, 3.33 A) &rst ixpk= 594, nxpk= 10, iat= -1, 169, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 152, 153, &end # # 12 THR HG1 12 THR HN 3.50 (# 595:10 Unique 2.32, 3.19 A) &rst ixpk= 595, nxpk= 10, iat= 179, 169, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:596 12 THR HN 4.50 (# 596:10 Single Ambig) &rst ixpk= 596, nxpk= 10, iat= -1, 169, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 883, 884, 885, 887, 888, 889, 138, 139, 140, 142, 143, 144, 138, 139, 140, 142, 143, 144, 921, 922, 923, 925, 926, 927, &end # # 27 LEU MDY 12 THR HN 4.50 (# 597:10 Unique 2.17, 5.60 A) &rst ixpk= 597, nxpk= 10, iat= -1, 169, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 388, 389, 390, 392, 393, 394, &end # # 0 AMB 10-2:610 50 GLU HN 5.50 (# 610:10 Single Ambig) &rst ixpk= 610, nxpk= 10, iat= -1, 732, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 712, 713, 714, 258, 259, 260, 262, 263, 264, &end # # 50 GLU HG- 50 GLU HN 2.80 (# 611:10 Unique 2.07, 2.92 A) &rst ixpk= 611, nxpk= 10, iat= -1, 732, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 739, 740, &end # # 0 AMB 10-2:612 50 GLU HN 3.50 (# 612:10 Single Ambig) &rst ixpk= 612, nxpk= 10, iat= -1, 732, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 720, 689, &end # # 50 GLU HA 50 GLU HN 3.50 (# 613:10 Unique 2.77, 2.84 A) &rst ixpk= 613, nxpk= 10, iat= 734, 732, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 49 ASN HB+ 50 GLU HN 4.50 (# 615:10 Unique 2.46, 3.73 A) &rst ixpk= 615, nxpk= 10, iat= -1, 732, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 722, 723, &end # # 0 AMB 10-2:616 50 GLU HN 3.50 (# 616:10 Single Ambig) &rst ixpk= 616, nxpk= 10, iat= -1, 732, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 691, 692, 722, 723, &end # # 50 GLU HG+ 50 GLU HN 2.80 (# 617:10 Unique 2.07, 2.92 A) &rst ixpk= 617, nxpk= 10, iat= -1, 732, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 739, 740, &end # # 50 GLU HB+ 50 GLU HN 2.80 (# 618:10 Unique 2.13, 3.02 A) &rst ixpk= 618, nxpk= 10, iat= -1, 732, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 736, 737, &end # # 50 GLU HB- 50 GLU HN 2.80 (# 619:10 Unique 2.13, 3.02 A) &rst ixpk= 619, nxpk= 10, iat= -1, 732, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 736, 737, &end # # 48 ILE QG2 50 GLU HN 4.50 (# 620:10 Unique 4.31, 5.42 A) &rst ixpk= 620, nxpk= 10, iat= -1, 732, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 705, 706, 707, &end # # 30 GLU HA 30 GLU HN 3.50 (# 626:10 Unique 2.91, 2.93 A) &rst ixpk= 626, nxpk= 10, iat= 427, 425, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 29 GLU HA 30 GLU HN 3.50 (# 627:10 Unique 2.82, 2.99 A) &rst ixpk= 627, nxpk= 10, iat= 412, 425, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 31 THR HB 30 GLU HN 4.50 (# 628:10 Unique 4.32, 4.52 A) &rst ixpk= 628, nxpk= 10, iat= 444, 425, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 28 ASP HB- 30 GLU HN 4.50 (# 629:10 Unique 3.32, 3.96 A) &rst ixpk= 629, nxpk= 10, iat= -1, 425, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 402, 403, &end # # 0 AMB 10-2:630 30 GLU HN 3.50 (# 630:10 Single Ambig) &rst ixpk= 630, nxpk= 10, iat= -1, 425, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 429, 430, 414, 415, &end # # 28 ASP HA 30 GLU HN 5.50 (# 631:10 Unique 4.22, 4.35 A) &rst ixpk= 631, nxpk= 10, iat= 400, 425, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:632 30 GLU HN 2.80 (# 632:10 Single Ambig) &rst ixpk= 632, nxpk= 10, iat= -1, 425, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 432, 433, 432, 433, &end # # 0 AMB 10-2:633 51 HIS HN 4.50 (# 633:10 Single Ambig) &rst ixpk= 633, nxpk= 10, iat= -1, 747, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 720, 689, &end # # 51 HIS HA 51 HIS HN 3.50 (# 634:10 Unique 2.88, 2.91 A) &rst ixpk= 634, nxpk= 10, iat= 749, 747, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 51 HIS HB- 51 HIS HN 3.50 (# 636:10 Unique 2.20, 2.81 A) &rst ixpk= 636, nxpk= 10, iat= -1, 747, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 751, 752, &end # # 51 HIS HB+ 51 HIS HN 2.80 (# 637:10 Unique 2.20, 2.81 A) &rst ixpk= 637, nxpk= 10, iat= -1, 747, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 751, 752, &end # # 50 GLU HB+ 51 HIS HN 4.50 (# 638:10 Unique 2.72, 3.59 A) &rst ixpk= 638, nxpk= 10, iat= -1, 747, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 736, 737, &end # # 50 GLU HB- 51 HIS HN 4.50 (# 639:10 Unique 2.72, 3.59 A) &rst ixpk= 639, nxpk= 10, iat= -1, 747, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 736, 737, &end # # 0 AMB 10-2:640 51 HIS HN 4.50 (# 640:10 Single Ambig) &rst ixpk= 640, nxpk= 10, iat= -1, 747, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 771, 581, 582, 583, 585, 586, 587, 712, 713, 714, &end # # 50 GLU HA 51 HIS HN 4.50 (# 641:10 Unique 3.43, 3.46 A) &rst ixpk= 641, nxpk= 10, iat= 734, 747, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 52 LEU HB+ 51 HIS HN 4.50 (# 642:10 Unique 4.40, 5.46 A) &rst ixpk= 642, nxpk= 10, iat= -1, 747, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 768, 769, &end # # 0 AMB 10-2:645 30 GLU HN 4.50 (# 645:10 Single Ambig) &rst ixpk= 645, nxpk= 10, iat= -1, 425, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 417, 418, 417, 418, &end # # 0 AMB 10-2:646 49 ASN HD2- 4.50 (# 646:10 Single Ambig) &rst ixpk= 646, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 720, 689, igr2= 727, 728, &end # # 49 ASN HB+ 49 ASN HD2- 2.80 (# 647:10 Unique 2.19, 3.40 A) &rst ixpk= 647, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 722, 723, igr2= 727, 728, &end # # 0 AMB 10-2:648 49 ASN HD2- 2.80 (# 648:10 Single Ambig) &rst ixpk= 648, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 722, 723, 691, 692, igr2= 727, 728, &end # # 48 ILE QG2 49 ASN HD2- 4.50 (# 649:10 Unique 2.33, 3.98 A) &rst ixpk= 649, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 705, 706, 707, igr2= 727, 728, &end # # 31 THR HB 28 ASP HN 3.50 (# 650:10 Unique 3.52, 4.12 A) &rst ixpk= 650, nxpk= 10, iat= 444, 398, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 27 LEU MDY 28 ASP HN 4.50 (# 651:10 Unique 3.67, 5.22 A) &rst ixpk= 651, nxpk= 10, iat= -1, 398, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 388, 389, 390, 392, 393, 394, &end # # 27 LEU MDX 28 ASP HN 4.50 (# 652:10 Unique 3.67, 5.22 A) &rst ixpk= 652, nxpk= 10, iat= -1, 398, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 388, 389, 390, 392, 393, 394, &end # # 26 ALA HA 28 ASP HN 4.50 (# 653:10 Unique 4.20, 4.55 A) &rst ixpk= 653, nxpk= 10, iat= 371, 398, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 28 ASP HA 28 ASP HN 3.50 (# 654:10 Unique 2.94, 2.94 A) &rst ixpk= 654, nxpk= 10, iat= 400, 398, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 27 LEU HA 28 ASP HN 3.50 (# 655:10 Unique 3.55, 3.57 A) &rst ixpk= 655, nxpk= 10, iat= 381, 398, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:656 28 ASP HN 3.50 (# 656:10 Single Ambig) &rst ixpk= 656, nxpk= 10, iat= -1, 398, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 402, 403, 402, 403, &end # # 0 AMB 10-2:657 28 ASP HN 7.00 (# 657:10 Single Ambig) &rst ixpk= 657, nxpk= 10, iat= -1, 398, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32, igr1= 432, 433, 432, 433, &end # # 26 ALA MB 28 ASP HN 4.50 (# 658:10 Unique 4.11, 5.26 A) &rst ixpk= 658, nxpk= 10, iat= -1, 398, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 373, 374, 375, &end # # 0 AMB 10-2:659 28 ASP HN 4.50 (# 659:10 Single Ambig) &rst ixpk= 659, nxpk= 10, iat= -1, 398, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 386, 450, &end # # 27 LEU HB- 28 ASP HN 2.80 (# 660:10 Unique 1.97, 2.66 A) &rst ixpk= 660, nxpk= 10, iat= -1, 398, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 383, 384, &end # # 0 AMB 10-2:661 0 AMB 10-1:661 4.50 (# 661:10 Double Ambig) &rst ixpk= 661, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 720, 689, igr2= 727, 728, 727, 728, &end # # 49 ASN HB+ 49 ASN HD2+ 3.50 (# 662:10 Unique 2.19, 3.40 A) &rst ixpk= 662, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 722, 723, igr2= 727, 728, &end # # 0 AMB 10-2:663 0 AMB 10-1:663 4.50 (# 663:10 Double Ambig) &rst ixpk= 663, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1= 722, 723, 691, 692, igr2= 727, 728, 727, 728, &end # # 48 ILE QG2 49 ASN HD2+ 4.50 (# 664:10 Unique 2.33, 3.98 A) &rst ixpk= 664, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 705, 706, 707, igr2= 727, 728, &end # # 69 LYS HA 69 LYS HN 3.50 (# 665:10 Unique 2.83, 2.89 A) &rst ixpk= 665, nxpk= 10, iat=1020,1018, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:666 69 LYS HN 3.50 (# 666:10 Single Ambig) &rst ixpk= 666, nxpk= 10, iat= -1,1018, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1005, 990, &end # # 0 AMB 10-2:667 69 LYS HN 4.50 (# 667:10 Single Ambig) &rst ixpk= 667, nxpk= 10, iat= -1,1018, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1042,1043,1042,1043, &end # # 66 ASP HB+ 69 LYS HN 4.50 (# 668:10 Unique 2.39, 3.83 A) &rst ixpk= 668, nxpk= 10, iat= -1,1018, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 980, 981, &end # # 66 ASP HB- 69 LYS HN 4.50 (# 669:10 Unique 2.39, 3.83 A) &rst ixpk= 669, nxpk= 10, iat= -1,1018, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 980, 981, &end # # 0 AMB 10-2:670 69 LYS HN 3.50 (# 670:10 Single Ambig) &rst ixpk= 670, nxpk= 10, iat= -1,1018, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1007,1008,1007,1008, &end # # 69 LYS HB+ 69 LYS HN 2.80 (# 671:10 Unique 2.18, 2.72 A) &rst ixpk= 671, nxpk= 10, iat= -1,1018, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1022,1023, &end # # 0 AMB 10-2:672 69 LYS HN 4.50 (# 672:10 Single Ambig) &rst ixpk= 672, nxpk= 10, iat= -1,1018, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1028,1029,1028,1029, &end # # 69 LYS HB- 69 LYS HN 2.80 (# 673:10 Unique 2.18, 2.72 A) &rst ixpk= 673, nxpk= 10, iat= -1,1018, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1022,1023, &end # # 0 AMB 10-2:674 69 LYS HN 4.50 (# 674:10 Single Ambig) &rst ixpk= 674, nxpk= 10, iat= -1,1018, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1025,1026,1025,1026, &end # # 28 ASP HA 29 GLU HN 2.80 (# 678:10 Unique 2.76, 2.89 A) &rst ixpk= 678, nxpk= 10, iat= 400, 410, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 29 GLU HA 29 GLU HN 2.80 (# 679:10 Unique 2.27, 2.28 A) &rst ixpk= 679, nxpk= 10, iat= 412, 410, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 10-2:680 29 GLU HN 4.50 (# 680:10 Single Ambig) &rst ixpk= 680, nxpk= 10, iat= -1, 410, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 402, 403, 185, 186, &end # # 0 AMB 10-2:681 29 GLU HN 2.80 (# 681:10 Single Ambig) &rst ixpk= 681, nxpk= 10, iat= -1, 410, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 417, 418, 417, 418, &end # # 29 GLU HB+ 29 GLU HN 3.50 (# 682:10 Unique 2.93, 3.76 A) &rst ixpk= 682, nxpk= 10, iat= -1, 410, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 414, 415, &end # # 0 AMB 10-2:691 13 GLY HN 4.50 (# 691:10 Single Ambig) &rst ixpk= 691, nxpk= 10, iat= -1, 183, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 836, 837, 864, 865, &end # # 12 THR HB 13 GLY HN 4.50 (# 692:10 Unique 3.32, 4.06 A) &rst ixpk= 692, nxpk= 10, iat= 173, 183, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 13 GLY HA- 13 GLY HN 2.80 (# 693:10 Unique 2.51, 2.78 A) &rst ixpk= 693, nxpk= 10, iat= -1, 183, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 185, 186, &end # # 57 GLU HG+ 13 GLY HN 4.50 (# 694:10 Unique 3.02, 4.27 A) &rst ixpk= 694, nxpk= 10, iat= -1, 183, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 836, 837, &end # # 12 THR MG2 13 GLY HN 2.80 (# 695:10 Unique 2.03, 3.65 A) &rst ixpk= 695, nxpk= 10, iat= -1, 183, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 175, 176, 177, &end # # 0 AMB 10-2:696 13 GLY HN 3.50 (# 696:10 Single Ambig) &rst ixpk= 696, nxpk= 10, iat= -1, 183, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 883, 884, 885, 887, 888, 889, 138, 139, 140, 142, 143, 144, &end # # 58 VAL MGX 13 GLY HN 3.50 (# 697:10 Unique 3.53, 6.32 A) &rst ixpk= 697, nxpk= 10, iat= -1, 183, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 850, 851, 852, 854, 855, 856, &end # # 25 VAL MGY 13 GLY HN 4.50 (# 698:10 Unique 2.51, 5.58 A) &rst ixpk= 698, nxpk= 10, iat= -1, 183, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 359, 360, 361, 363, 364, 365, &end # # 27 LEU MDY 13 GLY HN 4.50 (# 699:10 Unique 3.56, 6.59 A) &rst ixpk= 699, nxpk= 10, iat= -1, 183, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 388, 389, 390, 392, 393, 394, &end # # 56 ASP HB- 53 SER HN 5.50 (# 701:10 Unique 3.67, 4.24 A) &rst ixpk= 701, nxpk= 10, iat= -1, 783, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 821, 822, &end # # 0 AMB 10-2:702 53 SER HN 4.50 (# 702:10 Single Ambig) &rst ixpk= 702, nxpk= 10, iat= -1, 783, r1= 1.30, r2= 1.80, r3= 6.90, r4= 7.40, igr1= 771, 359, 360, 361, 363, 364, 365, 581, 582, 583, 585, 586, 587, &end # # 0 AMB 10-2:703 53 SER HN 3.50 (# 703:10 Single Ambig) &rst ixpk= 703, nxpk= 10, iat= -1, 783, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 850, 851, 852, 854, 855, 856, 258, 259, 260, 262, 263, 264, &end # # 52 LEU HB+ 53 SER HN 2.80 (# 708:10 Unique 2.27, 3.31 A) &rst ixpk= 708, nxpk= 10, iat= -1, 783, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 768, 769, &end # # 52 LEU MDX 53 SER HN 2.80 (# 709:10 Unique 2.95, 5.04 A) &rst ixpk= 709, nxpk= 10, iat= -1, 783, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 773, 774, 775, 777, 778, 779, &end # # 53 SER HA 53 SER HN 3.50 (# 710:10 Unique 2.93, 2.94 A) &rst ixpk= 710, nxpk= 10, iat= 785, 783, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 53 SER HB+ 53 SER HN 3.50 (# 711:10 Unique 2.34, 3.09 A) &rst ixpk= 711, nxpk= 10, iat= -1, 783, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 787, 788, &end # # 53 SER HB- 53 SER HN 2.80 (# 712:10 Unique 2.34, 3.09 A) &rst ixpk= 712, nxpk= 10, iat= -1, 783, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 787, 788, &end # # 56 ASP HB+ 53 SER HN 4.50 (# 713:10 Unique 3.67, 4.24 A) &rst ixpk= 713, nxpk= 10, iat= -1, 783, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 821, 822, &end # # 52 LEU HB- 53 SER HN 2.80 (# 714:10 Unique 2.27, 3.31 A) &rst ixpk= 714, nxpk= 10, iat= -1, 783, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 768, 769, &end # # 19 GLN HA 19 GLN HE2+ 5.50 (# 740:10 Unique 2.78, 4.64 A) &rst ixpk= 740, nxpk= 10, iat= 270, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 280, 281, &end # # 19 GLN HG- 19 GLN HE2+ 4.50 (# 741:10 Unique 2.12, 3.21 A) &rst ixpk= 741, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 275, 276, igr2= 280, 281, &end # # 19 GLN HG+ 19 GLN HE2+ 3.50 (# 742:10 Unique 2.12, 3.21 A) &rst ixpk= 742, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 275, 276, igr2= 280, 281, &end # # 19 GLN HG- 19 GLN HE2- 5.50 (# 743:10 Unique 2.12, 3.21 A) &rst ixpk= 743, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 275, 276, igr2= 280, 281, &end # # 19 GLN HG+ 19 GLN HE2- 4.50 (# 744:10 Unique 2.12, 3.21 A) &rst ixpk= 744, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 275, 276, igr2= 280, 281, &end # # 0 AMB 10-2:745 0 AMB 10-1:745 4.50 (# 745:10 Double Ambig) &rst ixpk= 745, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1=1200,1201,1200,1201, igr2=1208,1209,1208,1209, &end # # 76 ILE QG2 80 GLN HE2+ 3.50 (# 746:10 Unique 1.99, 4.07 A) &rst ixpk= 746, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1135,1136,1137, igr2=1208,1209, &end # # 0 AMB 10-2:747 0 AMB 10-1:747 2.80 (# 747:10 Double Ambig) &rst ixpk= 747, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94, igr1=1203,1204,1203,1204, igr2=1208,1209,1208,1209, &end # # 0 AMB 10-2:748 80 GLN HE2- 3.50 (# 748:10 Single Ambig) &rst ixpk= 748, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1=1203,1204,1203,1204, igr2=1208,1209, &end # # 76 ILE QG2 80 GLN HE2- 4.50 (# 749:10 Unique 1.99, 4.07 A) &rst ixpk= 749, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1135,1136,1137, igr2=1208,1209, &end # # 63 LEU MDX 75 SER HN 4.50 (# 750:10 Unique 2.05, 4.62 A) &rst ixpk= 750, nxpk= 10, iat= -1,1118, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 940, 941, 942, 944, 945, 946, &end # # 62 VAL HA 75 SER HN 5.50 (# 751:10 Unique 3.49, 3.83 A) &rst ixpk= 751, nxpk= 10, iat= 917,1118, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 75 SER HB+ 75 SER HN 3.50 (# 752:10 Unique 2.42, 3.24 A) &rst ixpk= 752, nxpk= 10, iat= -1,1118, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1122,1123, &end # # 75 SER HB- 75 SER HN 3.50 (# 753:10 Unique 2.42, 3.24 A) &rst ixpk= 753, nxpk= 10, iat= -1,1118, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1122,1123, &end # # 0 AMB 10-2:754 75 SER HN 4.50 (# 754:10 Single Ambig) &rst ixpk= 754, nxpk= 10, iat= -1,1118, r1= 1.30, r2= 1.80, r3= 5.88, r4= 6.38, igr1= 881,1139,1140,1139,1140, &end # # 0 AMB 10-2:755 75 SER HN 2.80 (# 755:10 Single Ambig) &rst ixpk= 755, nxpk= 10, iat= -1,1118, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1=1103,1104, 897, 898, &end # # 0 AMB 10-2:756 75 SER HN 4.50 (# 756:10 Single Ambig) &rst ixpk= 756, nxpk= 10, iat= -1,1118, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 938, 897, 898,1176,1177,1178, &end # # 0 AMB 10-2:757 75 SER HN 2.80 (# 757:10 Single Ambig) &rst ixpk= 757, nxpk= 10, iat= -1,1118, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 900, 901,1103,1104, &end # # 0 AMB 10-2:758 75 SER HN 4.50 (# 758:10 Single Ambig) &rst ixpk= 758, nxpk= 10, iat= -1,1118, r1= 1.30, r2= 1.80, r3= 6.71, r4= 7.21, igr1=1142,1143,1144, 921, 922, 923, 925, 926, 927,1155, 1156, &end # # 0 AMB 10-2:759 0 AMB 10-1:759 2.80 (# 759:10 Double Ambig) &rst ixpk= 759, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94, igr1= 461, 462, 461, 462, igr2= 466, 467, 466, 467, &end # # 26 ALA MB 32 GLN HE2+ 4.50 (# 760:10 Unique 1.95, 5.00 A) &rst ixpk= 760, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 373, 374, 375, igr2= 466, 467, &end # # 0 AMB 10-2:761 0 AMB 10-1:761 4.50 (# 761:10 Double Ambig) &rst ixpk= 761, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1= 234, 235, 236, 238, igr2= 466, 467, 466, 467, &end # # 0 AMB 10-2:762 32 GLN HE2- 4.50 (# 762:10 Single Ambig) &rst ixpk= 762, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 234, 235, 236, 238, igr2= 466, 467, &end # # 0 AMB 10-2:763 32 GLN HE2- 4.50 (# 763:10 Single Ambig) &rst ixpk= 763, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 461, 462, 461, 462, igr2= 466, 467, &end # # 59 GLN HG+ 60 VAL HN 4.50 (# 764:10 Unique 3.80, 4.65 A) &rst ixpk= 764, nxpk= 10, iat= -1, 877, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 867, 868, &end # # 59 GLN HG- 60 VAL HN 4.50 (# 765:10 Unique 3.80, 4.65 A) &rst ixpk= 765, nxpk= 10, iat= -1, 877, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 867, 868, &end # # 59 GLN HB- 60 VAL HN 4.50 (# 766:10 Unique 2.39, 3.66 A) &rst ixpk= 766, nxpk= 10, iat= -1, 877, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 864, 865, &end # # 59 GLN HB+ 60 VAL HN 5.50 (# 767:10 Unique 2.39, 3.66 A) &rst ixpk= 767, nxpk= 10, iat= -1, 877, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 864, 865, &end # # 0 AMB 10-2:768 60 VAL HN 3.50 (# 768:10 Single Ambig) &rst ixpk= 768, nxpk= 10, iat= -1, 877, r1= 1.30, r2= 1.80, r3= 4.58, r4= 5.08, igr1=1188,1189,1190, 900, 901, &end # # 27 LEU MDY 60 VAL HN 4.50 (# 769:10 Unique 5.43, 7.71 A) &rst ixpk= 769, nxpk= 10, iat= -1, 877, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 388, 389, 390, 392, 393, 394, &end # # 0 AMB 10-2:770 60 VAL HN 2.80 (# 770:10 Single Ambig) &rst ixpk= 770, nxpk= 10, iat= -1, 877, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr1= 883, 884, 885, 887, 888, 889, 138, 139, 140, 142, 143, 144, 138, 139, 140, 142, 143, 144, &end # # 69 LYS HA 70 GLY HN 3.50 (# 771:10 Unique 3.46, 3.50 A) &rst ixpk= 771, nxpk= 10, iat=1020,1040, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:772 70 GLY HN 2.80 (# 772:10 Single Ambig) &rst ixpk= 772, nxpk= 10, iat= -1,1040, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 990,1005, &end # # 0 AMB 10-2:773 70 GLY HN 2.80 (# 773:10 Single Ambig) &rst ixpk= 773, nxpk= 10, iat= -1,1040, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1=1042,1043,1042,1043, &end # # 66 ASP HB+ 70 GLY HN 4.50 (# 774:10 Unique 2.21, 3.49 A) &rst ixpk= 774, nxpk= 10, iat= -1,1040, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 980, 981, &end # # 0 AMB 10-2:775 70 GLY HN 4.50 (# 775:10 Single Ambig) &rst ixpk= 775, nxpk= 10, iat= -1,1040, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1007,1008,1007,1008, &end # # 69 LYS HB+ 70 GLY HN 4.50 (# 776:10 Unique 2.69, 3.27 A) &rst ixpk= 776, nxpk= 10, iat= -1,1040, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1022,1023, &end # # 69 LYS HB- 70 GLY HN 3.50 (# 778:10 Unique 2.69, 3.27 A) &rst ixpk= 778, nxpk= 10, iat= -1,1040, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1022,1023, &end # # 0 AMB 10-2:779 70 GLY HN 4.50 (# 779:10 Single Ambig) &rst ixpk= 779, nxpk= 10, iat= -1,1040, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1025,1026,1025,1026,1054,1055, &end # # 42 HIS HB- 43 GLY HN 4.50 (# 780:10 Unique 2.28, 3.66 A) &rst ixpk= 780, nxpk= 10, iat= -1, 622, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 609, 610, &end # # 42 HIS HA 43 GLY HN 3.50 (# 781:10 Unique 2.28, 3.34 A) &rst ixpk= 781, nxpk= 10, iat= 607, 622, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:782 43 GLY HN 2.80 (# 782:10 Single Ambig) &rst ixpk= 782, nxpk= 10, iat= -1, 622, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 624, 625, 624, 625, &end # # 42 HIS HB+ 43 GLY HN 4.50 (# 783:10 Unique 2.28, 3.66 A) &rst ixpk= 783, nxpk= 10, iat= -1, 622, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 609, 610, &end # # 0 AMB 10-2:784 43 GLY HN 4.50 (# 784:10 Single Ambig) &rst ixpk= 784, nxpk= 10, iat= -1, 622, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 601, 597, 598, 599, &end # # 45 VAL MGX 41 THR HN 5.50 (# 786:10 Unique 4.16, 6.44 A) &rst ixpk= 786, nxpk= 10, iat= -1, 591, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 655, 656, 657, 659, 660, 661, &end # # 40 VAL HA 41 THR HN 4.50 (# 787:10 Unique 3.43, 3.46 A) &rst ixpk= 787, nxpk= 10, iat= 577, 591, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 40 VAL HB 41 THR HN 4.50 (# 788:10 Unique 2.66, 2.97 A) &rst ixpk= 788, nxpk= 10, iat= 579, 591, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 77 ARG HB+ 41 THR HN 4.50 (# 789:10 Unique 2.92, 3.92 A) &rst ixpk= 789, nxpk= 10, iat= -1, 591, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1152,1153, &end # # 0 AMB 10-2:790 41 THR HN 3.50 (# 790:10 Single Ambig) &rst ixpk= 790, nxpk= 10, iat= -1, 591, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 581, 582, 583, 585, 586, 587, 712, 713, 714, &end # # 0 AMB 10-2:791 41 THR HN 3.50 (# 791:10 Single Ambig) &rst ixpk= 791, nxpk= 10, iat= -1, 591, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 597, 598, 599, 601, &end # # 0 AMB 10-2:793 41 THR HN 3.50 (# 793:10 Single Ambig) &rst ixpk= 793, nxpk= 10, iat= -1, 591, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 593, 551, &end # # 41 THR HB 41 THR HN 4.50 (# 794:10 Unique 3.17, 3.47 A) &rst ixpk= 794, nxpk= 10, iat= 595, 591, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:795 41 THR HN 3.50 (# 795:10 Single Ambig) &rst ixpk= 795, nxpk= 10, iat= -1, 591, r1= 1.30, r2= 1.80, r3= 5.14, r4= 5.64, igr1=1152,1153,1155,1156, 581, 582, 583, 585, 586, 587, &end # # 0 AMB 10-2:796 22 GLY HN 3.50 (# 796:10 Single Ambig) &rst ixpk= 796, nxpk= 10, iat= -1, 316, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 297, 270, &end # # 20 ALA HA 22 GLY HN 4.50 (# 797:10 Unique 3.83, 4.21 A) &rst ixpk= 797, nxpk= 10, iat= 287, 316, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 22 GLY HA- 22 GLY HN 2.80 (# 798:10 Unique 2.48, 2.79 A) &rst ixpk= 798, nxpk= 10, iat= -1, 316, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 318, 319, &end # # 0 AMB 10-2:799 22 GLY HN 4.50 (# 799:10 Single Ambig) &rst ixpk= 799, nxpk= 10, iat= -1, 316, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 289, 290, 291, 256, 709, 710, 709, 710, &end # # 37 ILE HB 22 GLY HN 4.50 (# 800:10 Unique 2.51, 4.06 A) &rst ixpk= 800, nxpk= 10, iat= 534, 316, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 19 GLN HB- 22 GLY HN 3.50 (# 801:10 Unique 2.14, 3.15 A) &rst ixpk= 801, nxpk= 10, iat= -1, 316, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 272, 273, &end # # 0 AMB 10-2:802 22 GLY HN 4.50 (# 802:10 Single Ambig) &rst ixpk= 802, nxpk= 10, iat= -1, 316, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 543, 544, 545, 705, 706, 707, &end # # 0 AMB 10-2:803 22 GLY HN 2.80 (# 803:10 Single Ambig) &rst ixpk= 803, nxpk= 10, iat= -1, 316, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 712, 713, 714, 536, 537, 538, &end # # 22 GLY HA+ 22 GLY HN 3.50 (# 804:10 Unique 2.48, 2.79 A) &rst ixpk= 804, nxpk= 10, iat= -1, 316, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 318, 319, &end # # 19 GLN HB+ 22 GLY HN 4.50 (# 805:10 Unique 2.14, 3.15 A) &rst ixpk= 805, nxpk= 10, iat= -1, 316, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 272, 273, &end # # 25 VAL MGX 17 GLY HN 4.50 (# 806:10 Unique 4.37, 6.84 A) &rst ixpk= 806, nxpk= 10, iat= -1, 242, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 359, 360, 361, 363, 364, 365, &end # # 15 VAL HA 17 GLY HN 4.50 (# 807:10 Unique 3.63, 3.92 A) &rst ixpk= 807, nxpk= 10, iat= 214, 242, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 24 PHE HB+ 17 GLY HN 4.50 (# 808:10 Unique 2.70, 3.64 A) &rst ixpk= 808, nxpk= 10, iat= -1, 242, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 337, 338, &end # # 0 AMB 10-2:809 17 GLY HN 5.50 (# 809:10 Single Ambig) &rst ixpk= 809, nxpk= 10, iat= -1, 242, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 256, 373, 374, 375, &end # # 15 VAL MGY 17 GLY HN 3.50 (# 810:10 Unique 2.03, 4.49 A) &rst ixpk= 810, nxpk= 10, iat= -1, 242, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 218, 219, 220, 222, 223, 224, &end # # 16 THR HA 17 GLY HN 4.50 (# 811:10 Unique 3.47, 3.50 A) &rst ixpk= 811, nxpk= 10, iat= 230, 242, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 17 GLY HA+ 17 GLY HN 2.80 (# 812:10 Unique 2.62, 2.80 A) &rst ixpk= 812, nxpk= 10, iat= -1, 242, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 244, 245, &end # # 17 GLY HA- 17 GLY HN 2.80 (# 813:10 Unique 2.62, 2.80 A) &rst ixpk= 813, nxpk= 10, iat= -1, 242, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 244, 245, &end # # 24 PHE HB- 17 GLY HN 3.50 (# 814:10 Unique 2.70, 3.64 A) &rst ixpk= 814, nxpk= 10, iat= -1, 242, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 337, 338, &end # # 0 AMB 10-2:815 17 GLY HN 4.50 (# 815:10 Single Ambig) &rst ixpk= 815, nxpk= 10, iat= -1, 242, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 234, 235, 236, 238, &end # # 0 AMB 10-2:816 17 GLY HN 2.80 (# 816:10 Single Ambig) &rst ixpk= 816, nxpk= 10, iat= -1, 242, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 218, 219, 220, 222, 223, 224, 800, 801, 802, 804, 805, 806, &end # # 33 GLY HA+ 33 GLY HN 4.50 (# 817:10 Unique 2.29, 2.60 A) &rst ixpk= 817, nxpk= 10, iat= -1, 471, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 473, 474, &end # # 25 VAL MGY 33 GLY HN 4.50 (# 818:10 Unique 4.12, 5.65 A) &rst ixpk= 818, nxpk= 10, iat= -1, 471, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 359, 360, 361, 363, 364, 365, &end # # 26 ALA HA 33 GLY HN 4.50 (# 819:10 Unique 3.47, 3.63 A) &rst ixpk= 819, nxpk= 10, iat= 371, 471, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 33 GLY HA- 33 GLY HN 2.80 (# 820:10 Unique 2.29, 2.60 A) &rst ixpk= 820, nxpk= 10, iat= -1, 471, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 473, 474, &end # # 0 AMB 10-2:821 33 GLY HN 3.50 (# 821:10 Single Ambig) &rst ixpk= 821, nxpk= 10, iat= -1, 471, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 461, 462, 461, 462, &end # # 32 GLN HB- 33 GLY HN 4.50 (# 822:10 Unique 3.12, 3.79 A) &rst ixpk= 822, nxpk= 10, iat= -1, 471, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 458, 459, &end # # 25 VAL HB 33 GLY HN 4.50 (# 823:10 Unique 3.10, 3.62 A) &rst ixpk= 823, nxpk= 10, iat= 357, 471, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 27 LEU HG 33 GLY HN 4.50 (# 824:10 Unique 2.62, 3.56 A) &rst ixpk= 824, nxpk= 10, iat= 386, 471, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:825 33 GLY HN 3.50 (# 825:10 Single Ambig) &rst ixpk= 825, nxpk= 10, iat= -1, 471, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, igr1=1108,1109,1110,1112,1113,1114,1075,1076,1077, 883, 884, 885, 887, 888, 889, &end # # 0 AMB 10-2:826 33 GLY HN 2.80 (# 826:10 Single Ambig) &rst ixpk= 826, nxpk= 10, iat= -1, 471, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1=1108,1109,1110,1112,1113,1114, 383, 384, &end # # 27 LEU MDX 33 GLY HN 4.50 (# 827:10 Unique 2.67, 5.14 A) &rst ixpk= 827, nxpk= 10, iat= -1, 471, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 388, 389, 390, 392, 393, 394, &end # # 80 GLN HA 79 THR HN 5.50 (# 828:10 Unique 4.66, 5.03 A) &rst ixpk= 828, nxpk= 10, iat=1198,1182, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 77 ARG HA 79 THR HN 4.50 (# 829:10 Unique 3.81, 4.19 A) &rst ixpk= 829, nxpk= 10, iat=1150,1182, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:830 79 THR HN 4.50 (# 830:10 Single Ambig) &rst ixpk= 830, nxpk= 10, iat= -1,1182, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1200,1201,1200,1201, &end # # 0 AMB 10-2:831 79 THR HN 4.50 (# 831:10 Single Ambig) &rst ixpk= 831, nxpk= 10, iat= -1,1182, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1192, 900, 901, &end # # 76 ILE HA 79 THR HN 5.50 (# 832:10 Unique 3.03, 3.32 A) &rst ixpk= 832, nxpk= 10, iat=1131,1182, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:833 79 THR HN 3.50 (# 833:10 Single Ambig) &rst ixpk= 833, nxpk= 10, iat= -1,1182, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1184,1174, &end # # 0 AMB 10-2:834 79 THR HN 4.50 (# 834:10 Single Ambig) &rst ixpk= 834, nxpk= 10, iat= -1,1182, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1203,1204,1203,1204, &end # # 78 ALA MB 79 THR HN 3.50 (# 835:10 Unique 2.59, 3.58 A) &rst ixpk= 835, nxpk= 10, iat= -1,1182, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1176,1177,1178, &end # # 0 AMB 10-2:838 21 TYR HN 3.50 (# 838:10 Single Ambig) &rst ixpk= 838, nxpk= 10, iat= -1, 295, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 297, 270, &end # # 20 ALA HA 21 TYR HN 4.50 (# 839:10 Unique 3.13, 3.37 A) &rst ixpk= 839, nxpk= 10, iat= 287, 295, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 21 TYR HB+ 21 TYR HN 4.50 (# 840:10 Unique 2.23, 3.10 A) &rst ixpk= 840, nxpk= 10, iat= -1, 295, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 299, 300, &end # # 21 TYR HB- 21 TYR HN 4.50 (# 841:10 Unique 2.23, 3.10 A) &rst ixpk= 841, nxpk= 10, iat= -1, 295, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 299, 300, &end # # 19 GLN HB+ 21 TYR HN 3.50 (# 842:10 Unique 2.14, 2.90 A) &rst ixpk= 842, nxpk= 10, iat= -1, 295, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 272, 273, &end # # 20 ALA MB 21 TYR HN 3.50 (# 843:10 Unique 2.52, 3.86 A) &rst ixpk= 843, nxpk= 10, iat= -1, 295, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 289, 290, 291, &end # # 19 GLN HB- 21 TYR HN 4.50 (# 844:10 Unique 2.14, 2.90 A) &rst ixpk= 844, nxpk= 10, iat= -1, 295, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 272, 273, &end # # 32 GLN HA 26 ALA HN 5.50 (# 857:10 Unique 4.37, 4.75 A) &rst ixpk= 857, nxpk= 10, iat= 456, 369, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:858 0 AMB 10-1:858 4.50 (# 858:10 Double Ambig) &rst ixpk= 858, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 513, 212, igr2= 497, 369, &end # # 14 LYS HN 26 ALA HN 3.50 (# 859:10 Unique 2.21, 2.92 A) &rst ixpk= 859, nxpk= 10, iat= 190, 369, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:860 63 LEU HN 4.50 (# 860:10 Single Ambig) &rst ixpk= 860, nxpk= 10, iat= -1, 931, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1118,1088, &end # # 62 VAL HN 63 LEU HN 4.50 (# 861:10 Unique 4.14, 4.48 A) &rst ixpk= 861, nxpk= 10, iat= 915, 931, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 64 ALA HN 63 LEU HN 2.80 (# 862:10 Unique 1.95, 2.20 A) &rst ixpk= 862, nxpk= 10, iat= 950, 931, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 74 LEU HA 63 LEU HN 3.50 (# 863:10 Unique 2.85, 3.13 A) &rst ixpk= 863, nxpk= 10, iat=1101, 931, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:864 35 VAL HN 4.50 (# 864:10 Single Ambig) &rst ixpk= 864, nxpk= 10, iat= -1, 497, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 353, 471, &end # # 49 ASN HN 48 ILE HN 3.50 (# 865:10 Unique 2.19, 2.35 A) &rst ixpk= 865, nxpk= 10, iat= 718, 699, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 78 ALA HN 76 ILE HN 4.50 (# 866:10 Unique 3.78, 4.00 A) &rst ixpk= 866, nxpk= 10, iat=1172,1129, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 77 ARG HN 76 ILE HN 2.80 (# 867:10 Unique 2.14, 2.36 A) &rst ixpk= 867, nxpk= 10, iat=1148,1129, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 75 SER HA 76 ILE HN 2.80 (# 868:10 Unique 2.14, 2.15 A) &rst ixpk= 868, nxpk= 10, iat=1120,1129, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 23 ALA HN 35 VAL HN 3.50 (# 870:10 Unique 2.91, 3.49 A) &rst ixpk= 870, nxpk= 10, iat= 323, 497, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 34 LEU HA 35 VAL HN 2.80 (# 871:10 Unique 2.16, 2.20 A) &rst ixpk= 871, nxpk= 10, iat= 480, 497, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 34 LEU HN 35 VAL HN 4.50 (# 872:10 Unique 4.22, 4.30 A) &rst ixpk= 872, nxpk= 10, iat= 478, 497, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 24 PHE HA 35 VAL HN 4.50 (# 873:10 Unique 3.23, 3.73 A) &rst ixpk= 873, nxpk= 10, iat= 335, 497, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 44 PHE HD 45 VAL HN 5.50 (# 876:10 Unique 2.41, 4.70 A) &rst ixpk= 876, nxpk= 10, iat= -1, 649, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 637, 645, &end # # 35 VAL HN 36 HIS HN 4.50 (# 877:10 Unique 3.81, 4.09 A) &rst ixpk= 877, nxpk= 10, iat= 497, 513, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:878 36 HIS HN 4.50 (# 878:10 Single Ambig) &rst ixpk= 878, nxpk= 10, iat= -1, 513, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1099, 560, &end # # 37 ILE HN 36 HIS HN 4.50 (# 879:10 Unique 4.57, 4.62 A) &rst ixpk= 879, nxpk= 10, iat= 530, 513, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 75 SER HA 36 HIS HN 4.50 (# 881:10 Unique 4.54, 5.24 A) &rst ixpk= 881, nxpk= 10, iat=1120, 513, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 27 LEU HN 32 GLN HN 4.50 (# 883:10 Unique 4.32, 4.83 A) &rst ixpk= 883, nxpk= 10, iat= 379, 454, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 31 THR HN 32 GLN HN 4.50 (# 884:10 Unique 3.61, 3.86 A) &rst ixpk= 884, nxpk= 10, iat= 440, 454, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 32 GLN HA 32 GLN HN 3.50 (# 885:10 Unique 2.90, 2.91 A) &rst ixpk= 885, nxpk= 10, iat= 456, 454, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:886 27 LEU HN 4.50 (# 886:10 Single Ambig) &rst ixpk= 886, nxpk= 10, iat= -1, 379, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 471, 454, &end # # 28 ASP HN 27 LEU HN 2.80 (# 887:10 Unique 2.08, 2.54 A) &rst ixpk= 887, nxpk= 10, iat= 398, 379, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 32 GLN HA 27 LEU HN 4.50 (# 888:10 Unique 2.38, 3.02 A) &rst ixpk= 888, nxpk= 10, iat= 456, 379, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 26 ALA HN 27 LEU HN 4.50 (# 889:10 Unique 4.40, 4.47 A) &rst ixpk= 889, nxpk= 10, iat= 369, 379, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 34 LEU HN 72 ILE HN 4.50 (# 894:10 Unique 4.11, 4.65 A) &rst ixpk= 894, nxpk= 10, iat= 478,1069, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 71 LYS HN 72 ILE HN 4.50 (# 895:10 Unique 4.23, 4.45 A) &rst ixpk= 895, nxpk= 10, iat=1047,1069, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 34 LEU HA 72 ILE HN 7.00 (# 896:10 Unique 6.21, 6.83 A) &rst ixpk= 896, nxpk= 10, iat= 480,1069, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 80 GLN HN 81 ALA HN 4.50 (# 898:10 Unique 2.17, 3.73 A) &rst ixpk= 898, nxpk= 10, iat=1196,1213, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 35 VAL HN 37 ILE HN 7.00 (# 900:10 Unique 6.07, 6.51 A) &rst ixpk= 900, nxpk= 10, iat= 497, 530, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 0 AMB 10-2:902 66 ASP HN 4.50 (# 902:10 Single Ambig) &rst ixpk= 902, nxpk= 10, iat= -1, 976, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1088,1069, &end # # 71 LYS HN 66 ASP HN 3.50 (# 903:10 Unique 3.09, 3.37 A) &rst ixpk= 903, nxpk= 10, iat=1047, 976, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 67 GLU HN 66 ASP HN 4.50 (# 904:10 Unique 4.13, 4.25 A) &rst ixpk= 904, nxpk= 10, iat= 988, 976, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 11 TYR HN 62 VAL HN 4.50 (# 905:10 Unique 3.21, 4.22 A) &rst ixpk= 905, nxpk= 10, iat= 148, 915, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 9 SER HN 62 VAL HN 4.50 (# 906:10 Unique 3.93, 4.39 A) &rst ixpk= 906, nxpk= 10, iat= 121, 915, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 5 PHE HD 62 VAL HN 5.50 (# 908:10 Unique 5.33, 7.87 A) &rst ixpk= 908, nxpk= 10, iat= -1, 915, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 71, 79, &end # # 61 LYS HA 62 VAL HN 2.80 (# 909:10 Unique 2.14, 2.25 A) &rst ixpk= 909, nxpk= 10, iat= 895, 915, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 8 GLY HN 62 VAL HN 4.50 (# 910:10 Unique 3.35, 3.91 A) &rst ixpk= 910, nxpk= 10, iat= 114, 915, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:913 37 ILE HN 4.50 (# 913:10 Single Ambig) &rst ixpk= 913, nxpk= 10, iat= -1, 530, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 560, 323, &end # # 36 HIS HN 37 ILE HN 4.50 (# 914:10 Unique 4.57, 4.62 A) &rst ixpk= 914, nxpk= 10, iat= 513, 530, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 38 SER HN 37 ILE HN 4.50 (# 915:10 Unique 2.57, 2.68 A) &rst ixpk= 915, nxpk= 10, iat= 549, 530, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 22 GLY HN 37 ILE HN 5.50 (# 916:10 Unique 4.11, 4.82 A) &rst ixpk= 916, nxpk= 10, iat= 316, 530, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:917 67 GLU HN 4.50 (# 917:10 Single Ambig) &rst ixpk= 917, nxpk= 10, iat= -1, 988, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 976, 960, &end # # 39 GLU HN 40 VAL HN 2.80 (# 918:10 Unique 2.24, 2.38 A) &rst ixpk= 918, nxpk= 10, iat= 560, 575, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 10-2:920 15 VAL HN 4.50 (# 920:10 Single Ambig) &rst ixpk= 920, nxpk= 10, iat= -1, 212, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 228, 369, &end # # 68 GLU HN 67 GLU HN 3.50 (# 922:10 Unique 2.26, 2.39 A) &rst ixpk= 922, nxpk= 10, iat=1003, 988, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 58 VAL HN 15 VAL HN 5.50 (# 924:10 Unique 3.20, 3.44 A) &rst ixpk= 924, nxpk= 10, iat= 844, 212, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 56 ASP HN 15 VAL HN 4.50 (# 925:10 Unique 2.92, 3.19 A) &rst ixpk= 925, nxpk= 10, iat= 817, 212, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 14 LYS HN 15 VAL HN 4.50 (# 926:10 Unique 4.13, 4.36 A) &rst ixpk= 926, nxpk= 10, iat= 190, 212, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 14 LYS HA 15 VAL HN 2.80 (# 927:10 Unique 2.14, 2.20 A) &rst ixpk= 927, nxpk= 10, iat= 192, 212, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 57 GLU HA 15 VAL HN 3.50 (# 928:10 Unique 3.34, 3.57 A) &rst ixpk= 928, nxpk= 10, iat= 831, 212, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 10 VAL HN 11 TYR HN 4.50 (# 929:10 Unique 3.92, 4.24 A) &rst ixpk= 929, nxpk= 10, iat= 132, 148, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 73 SER HA 74 LEU HN 2.80 (# 930:10 Unique 2.14, 2.15 A) &rst ixpk= 930, nxpk= 10, iat=1090,1099, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 10-2:931 74 LEU HN 4.50 (# 931:10 Single Ambig) &rst ixpk= 931, nxpk= 10, iat= -1,1099, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1118,1069, &end # # 74 LEU HA 74 LEU HN 3.50 (# 932:10 Unique 2.94, 2.94 A) &rst ixpk= 932, nxpk= 10, iat=1101,1099, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 12 THR HN 11 TYR HN 4.50 (# 933:10 Unique 4.45, 4.56 A) &rst ixpk= 933, nxpk= 10, iat= 169, 148, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 62 VAL HN 11 TYR HN 4.50 (# 934:10 Unique 3.21, 4.22 A) &rst ixpk= 934, nxpk= 10, iat= 915, 148, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 11 TYR HD 11 TYR HN 4.50 (# 935:10 Unique 2.16, 3.95 A) &rst ixpk= 935, nxpk= 10, iat= -1, 148, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 156, 165, &end # # 5 PHE HD 11 TYR HN 5.50 (# 936:10 Unique 4.13, 6.50 A) &rst ixpk= 936, nxpk= 10, iat= -1, 148, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 71, 79, &end # # 10 VAL HA 11 TYR HN 2.80 (# 937:10 Unique 2.14, 2.17 A) &rst ixpk= 937, nxpk= 10, iat= 134, 148, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 55 GLY HN 54 VAL HN 4.50 (# 940:10 Unique 4.57, 4.61 A) &rst ixpk= 940, nxpk= 10, iat= 810, 794, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 53 SER HN 54 VAL HN 4.50 (# 941:10 Unique 4.16, 4.36 A) &rst ixpk= 941, nxpk= 10, iat= 783, 794, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:943 0 AMB 10-1:943 2.80 (# 943:10 Double Ambig) &rst ixpk= 943, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 950, 242, igr2=1088, 249, &end # # 73 SER HA 73 SER HN 3.50 (# 944:10 Unique 2.92, 2.94 A) &rst ixpk= 944, nxpk= 10, iat=1090,1088, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:945 0 AMB 10-1:945 4.50 (# 945:10 Double Ambig) &rst ixpk= 945, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 931, 810, igr2=1088, 249, &end # # 0 AMB 10-2:950 77 ARG HN 4.50 (# 950:10 Single Ambig) &rst ixpk= 950, nxpk= 10, iat= -1,1148, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1182, 591, &end # # 78 ALA HN 77 ARG HN 4.50 (# 951:10 Unique 2.35, 2.58 A) &rst ixpk= 951, nxpk= 10, iat=1172,1148, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 76 ILE HN 77 ARG HN 2.80 (# 952:10 Unique 2.14, 2.36 A) &rst ixpk= 952, nxpk= 10, iat=1129,1148, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 75 SER HA 77 ARG HN 4.50 (# 953:10 Unique 3.40, 3.61 A) &rst ixpk= 953, nxpk= 10, iat=1120,1148, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 24 PHE HD 25 VAL HN 4.50 (# 954:10 Unique 2.43, 4.34 A) &rst ixpk= 954, nxpk= 10, iat= -1, 353, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 341, 349, &end # # 32 GLN HA 25 VAL HN 5.50 (# 955:10 Unique 4.08, 4.63 A) &rst ixpk= 955, nxpk= 10, iat= 456, 353, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 24 PHE HA 25 VAL HN 2.80 (# 956:10 Unique 2.15, 2.21 A) &rst ixpk= 956, nxpk= 10, iat= 335, 353, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 10-2:957 25 VAL HN 4.50 (# 957:10 Single Ambig) &rst ixpk= 957, nxpk= 10, iat= -1, 353, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 369, 228, 497, &end # # 34 LEU HA 25 VAL HN 4.50 (# 958:10 Unique 3.24, 3.69 A) &rst ixpk= 958, nxpk= 10, iat= 480, 353, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 24 PHE HD 25 VAL HN 4.50 (# 959:10 Unique 2.43, 4.34 A) &rst ixpk= 959, nxpk= 10, iat= -1, 353, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 341, 349, &end # # 0 AMB 10-2:960 24 PHE HN 4.50 (# 960:10 Single Ambig) &rst ixpk= 960, nxpk= 10, iat= -1, 333, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 228, 497, &end # # 0 AMB 10-2:961 24 PHE HN 4.50 (# 961:10 Single Ambig) &rst ixpk= 961, nxpk= 10, iat= -1, 333, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 268, 323, &end # # 17 GLY HN 24 PHE HN 3.50 (# 962:10 Unique 2.63, 3.08 A) &rst ixpk= 962, nxpk= 10, iat= 242, 333, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 24 PHE HD 24 PHE HN 4.50 (# 963:10 Unique 3.05, 4.46 A) &rst ixpk= 963, nxpk= 10, iat= -1, 333, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 341, 349, &end # # 23 ALA HA 24 PHE HN 2.80 (# 964:10 Unique 2.16, 2.30 A) &rst ixpk= 964, nxpk= 10, iat= 325, 333, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 8 GLY HN 7 VAL HN 4.50 (# 965:10 Unique 4.27, 4.56 A) &rst ixpk= 965, nxpk= 10, iat= 114, 98, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 58 VAL HN 57 GLU HN 4.50 (# 967:10 Unique 4.36, 4.37 A) &rst ixpk= 967, nxpk= 10, iat= 844, 829, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 56 ASP HN 57 GLU HN 4.50 (# 968:10 Unique 4.35, 4.44 A) &rst ixpk= 968, nxpk= 10, iat= 817, 829, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 14 LYS HA 57 GLU HN 5.50 (# 969:10 Unique 4.24, 4.57 A) &rst ixpk= 969, nxpk= 10, iat= 192, 829, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 57 GLU HA 57 GLU HN 3.50 (# 970:10 Unique 2.86, 2.86 A) &rst ixpk= 970, nxpk= 10, iat= 831, 829, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:971 57 GLU HN 5.50 (# 971:10 Single Ambig) &rst ixpk= 971, nxpk= 10, iat= -1, 829, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 212, 183, &end # # 5 PHE HN 6 GLU HN 4.50 (# 977:10 Unique 3.09, 4.16 A) &rst ixpk= 977, nxpk= 10, iat= 63, 83, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 11 TYR HD 6 GLU HN 7.00 (# 978:10 Unique 5.87, 8.51 A) &rst ixpk= 978, nxpk= 10, iat= -1, 83, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 156, 165, &end # # 5 PHE HD 6 GLU HN 4.50 (# 979:10 Unique 3.42, 4.96 A) &rst ixpk= 979, nxpk= 10, iat= -1, 83, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 71, 79, &end # # 74 LEU HA 61 LYS HN 4.50 (# 981:10 Unique 4.04, 5.02 A) &rst ixpk= 981, nxpk= 10, iat=1101, 893, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 61 LYS HA 61 LYS HN 3.50 (# 982:10 Unique 2.92, 2.94 A) &rst ixpk= 982, nxpk= 10, iat= 895, 893, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 15 VAL HN 56 ASP HN 3.50 (# 985:10 Unique 2.92, 3.19 A) &rst ixpk= 985, nxpk= 10, iat= 212, 817, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 55 GLY HN 56 ASP HN 2.80 (# 986:10 Unique 2.29, 2.51 A) &rst ixpk= 986, nxpk= 10, iat= 810, 817, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 10-2:987 56 ASP HN 5.50 (# 987:10 Single Ambig) &rst ixpk= 987, nxpk= 10, iat= -1, 817, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 794, 844, &end # # 14 LYS HA 56 ASP HN 5.50 (# 988:10 Unique 4.36, 4.74 A) &rst ixpk= 988, nxpk= 10, iat= 192, 817, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 57 GLU HN 56 ASP HN 4.50 (# 989:10 Unique 4.35, 4.44 A) &rst ixpk= 989, nxpk= 10, iat= 829, 817, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 53 SER HN 56 ASP HN 7.00 (# 990:10 Unique 4.98, 5.32 A) &rst ixpk= 990, nxpk= 10, iat= 783, 817, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 15 VAL HN 16 THR HN 4.50 (# 991:10 Unique 4.48, 4.60 A) &rst ixpk= 991, nxpk= 10, iat= 212, 228, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:992 16 THR HN 4.50 (# 992:10 Single Ambig) &rst ixpk= 992, nxpk= 10, iat= -1, 228, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 353, 249, &end # # 17 GLY HN 16 THR HN 2.80 (# 993:10 Unique 1.89, 2.03 A) &rst ixpk= 993, nxpk= 10, iat= 242, 228, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 10-2:994 80 GLN HN 4.50 (# 994:10 Single Ambig) &rst ixpk= 994, nxpk= 10, iat= -1,1196, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1223,1172, &end # # 81 ALA HN 80 GLN HN 4.50 (# 995:10 Unique 2.17, 3.73 A) &rst ixpk= 995, nxpk= 10, iat=1213,1196, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 79 THR HN 80 GLN HN 2.80 (# 996:10 Unique 2.28, 2.67 A) &rst ixpk= 996, nxpk= 10, iat=1182,1196, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 5 PHE HD 10 VAL HN 5.50 (# 1000:10 Unique 3.77, 6.02 A) &rst ixpk= 1000, nxpk= 10, iat= -1, 132, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 71, 79, &end # # 5 PHE HN 4 LYS HN 2.80 (# 1001:10 Unique 1.90, 2.13 A) &rst ixpk= 1001, nxpk= 10, iat= 63, 41, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 11 TYR HN 10 VAL HN 4.50 (# 1002:10 Unique 3.92, 4.24 A) &rst ixpk= 1002, nxpk= 10, iat= 148, 132, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 10 VAL HA 10 VAL HN 3.50 (# 1003:10 Unique 2.89, 2.93 A) &rst ixpk= 1003, nxpk= 10, iat= 134, 132, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 60 VAL HN 59 GLN HN 4.50 (# 1004:10 Unique 3.53, 4.37 A) &rst ixpk= 1004, nxpk= 10, iat= 877, 860, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 58 VAL HN 59 GLN HN 4.50 (# 1005:10 Unique 4.37, 4.46 A) &rst ixpk= 1005, nxpk= 10, iat= 844, 860, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 59 GLN HA 59 GLN HN 3.50 (# 1006:10 Unique 2.76, 2.90 A) &rst ixpk= 1006, nxpk= 10, iat= 862, 860, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 35 VAL HN 34 LEU HN 4.50 (# 1007:10 Unique 4.22, 4.30 A) &rst ixpk= 1007, nxpk= 10, iat= 497, 478, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:1008 34 LEU HN 4.50 (# 1008:10 Single Ambig) &rst ixpk= 1008, nxpk= 10, iat= -1, 478, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1069, 471, 353, &end # # 74 LEU HN 34 LEU HN 4.50 (# 1009:10 Unique 3.28, 3.85 A) &rst ixpk= 1009, nxpk= 10, iat=1099, 478, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 73 SER HA 34 LEU HN 3.50 (# 1010:10 Unique 3.11, 4.01 A) &rst ixpk= 1010, nxpk= 10, iat=1090, 478, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 34 LEU HA 34 LEU HN 3.50 (# 1011:10 Unique 2.91, 2.92 A) &rst ixpk= 1011, nxpk= 10, iat= 480, 478, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 21 TYR HN 20 ALA HN 4.50 (# 1013:10 Unique 2.36, 2.53 A) &rst ixpk= 1013, nxpk= 10, iat= 295, 285, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:1017 19 GLN HN 3.50 (# 1017:10 Single Ambig) &rst ixpk= 1017, nxpk= 10, iat= -1, 268, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 316, 280, 281, &end # # 23 ALA HA 19 GLN HN 3.50 (# 1018:10 Unique 2.41, 2.89 A) &rst ixpk= 1018, nxpk= 10, iat= 325, 268, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 64 ALA HN 65 VAL HN 4.50 (# 1020:10 Unique 4.11, 4.26 A) &rst ixpk= 1020, nxpk= 10, iat= 950, 960, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 127 LEU HN 126 ASP HN 4.50 (# 1021:10 Unique 2.48, 3.88 A) &rst ixpk= 1021, nxpk= 10, iat=1947,1935, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 44 PHE HD 44 PHE HN 4.50 (# 1022:10 Unique 2.05, 4.09 A) &rst ixpk= 1022, nxpk= 10, iat= -1, 629, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 637, 645, &end # # 67 GLU HN 68 GLU HN 2.80 (# 1024:10 Unique 2.26, 2.39 A) &rst ixpk= 1024, nxpk= 10, iat= 988,1003, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 69 LYS HN 68 GLU HN 2.80 (# 1025:10 Unique 2.33, 2.67 A) &rst ixpk= 1025, nxpk= 10, iat=1018,1003, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 6 GLU HN 5 PHE HN 4.50 (# 1026:10 Unique 3.09, 4.16 A) &rst ixpk= 1026, nxpk= 10, iat= 83, 63, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 4 LYS HN 5 PHE HN 3.50 (# 1027:10 Unique 1.90, 2.13 A) &rst ixpk= 1027, nxpk= 10, iat= 41, 63, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 5 PHE HD 5 PHE HN 4.50 (# 1028:10 Unique 1.95, 3.87 A) &rst ixpk= 1028, nxpk= 10, iat= -1, 63, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 71, 79, &end # # 35 VAL HN 23 ALA HN 3.50 (# 1030:10 Unique 2.91, 3.49 A) &rst ixpk= 1030, nxpk= 10, iat= 497, 323, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:1031 23 ALA HN 4.50 (# 1031:10 Single Ambig) &rst ixpk= 1031, nxpk= 10, iat= -1, 323, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 333, 285, &end # # 0 AMB 10-2:1032 23 ALA HN 4.50 (# 1032:10 Single Ambig) &rst ixpk= 1032, nxpk= 10, iat= -1, 323, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 316, 280, 281, &end # # 23 ALA HA 23 ALA HN 3.50 (# 1033:10 Unique 2.93, 2.93 A) &rst ixpk= 1033, nxpk= 10, iat= 325, 323, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 48 ILE HN 49 ASN HN 3.50 (# 1034:10 Unique 2.19, 2.35 A) &rst ixpk= 1034, nxpk= 10, iat= 699, 718, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 49 ASN HD2- 49 ASN HN 2.80 (# 1035:10 Unique 1.81, 2.62 A) &rst ixpk= 1035, nxpk= 10, iat= -1, 718, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 727, 728, &end # # 50 GLU HN 49 ASN HN 2.80 (# 1036:10 Unique 2.34, 2.56 A) &rst ixpk= 1036, nxpk= 10, iat= 732, 718, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 10-2:1037 49 ASN HN 4.50 (# 1037:10 Single Ambig) &rst ixpk= 1037, nxpk= 10, iat= -1, 718, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 747, 764, &end # # 49 ASN HD2+ 49 ASN HN 3.50 (# 1038:10 Unique 1.81, 2.62 A) &rst ixpk= 1038, nxpk= 10, iat= -1, 718, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 727, 728, &end # # 79 THR HN 78 ALA HN 3.50 (# 1039:10 Unique 2.24, 2.47 A) &rst ixpk= 1039, nxpk= 10, iat=1182,1172, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 76 ILE HN 78 ALA HN 4.50 (# 1040:10 Unique 3.78, 4.00 A) &rst ixpk= 1040, nxpk= 10, iat=1129,1172, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 80 GLN HN 78 ALA HN 4.50 (# 1041:10 Unique 3.74, 4.10 A) &rst ixpk= 1041, nxpk= 10, iat=1196,1172, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 75 SER HA 78 ALA HN 5.50 (# 1042:10 Unique 4.04, 4.43 A) &rst ixpk= 1042, nxpk= 10, iat=1120,1172, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 32 GLN HN 31 THR HN 4.50 (# 1043:10 Unique 3.61, 3.86 A) &rst ixpk= 1043, nxpk= 10, iat= 454, 440, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 27 LEU HN 31 THR HN 5.50 (# 1044:10 Unique 3.77, 3.91 A) &rst ixpk= 1044, nxpk= 10, iat= 379, 440, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 30 GLU HN 31 THR HN 2.80 (# 1045:10 Unique 1.87, 1.96 A) &rst ixpk= 1045, nxpk= 10, iat= 425, 440, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 37 ILE HN 0 AMB 10-1:1046 5.50 (# 1046:10 Single Ambig) &rst ixpk= 1046, nxpk= 10, iat= 530, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 560, 323, &end # # 0 AMB 10-2:1048 58 VAL HN 2.80 (# 1048:10 Single Ambig) &rst ixpk= 1048, nxpk= 10, iat= -1, 844, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 212, 183, &end # # 57 GLU HN 58 VAL HN 4.50 (# 1049:10 Unique 4.36, 4.37 A) &rst ixpk= 1049, nxpk= 10, iat= 829, 844, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 57 GLU HA 58 VAL HN 2.80 (# 1050:10 Unique 2.15, 2.15 A) &rst ixpk= 1050, nxpk= 10, iat= 831, 844, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 59 GLN HN 58 VAL HN 4.50 (# 1051:10 Unique 4.37, 4.46 A) &rst ixpk= 1051, nxpk= 10, iat= 860, 844, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 14 LYS HA 58 VAL HN 3.50 (# 1052:10 Unique 1.94, 2.57 A) &rst ixpk= 1052, nxpk= 10, iat= 192, 844, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 36 HIS HN 39 GLU HN 5.50 (# 1053:10 Unique 4.18, 4.37 A) &rst ixpk= 1053, nxpk= 10, iat= 513, 560, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:1054 0 AMB 10-1:1054 2.80 (# 1054:10 Double Ambig) &rst ixpk= 1054, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1=1332, 549, igr2=1321, 560, &end # # 41 THR HN 39 GLU HN 7.00 (# 1055:10 Unique 4.00, 4.20 A) &rst ixpk= 1055, nxpk= 10, iat= 591, 560, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 40 VAL HN 39 GLU HN 2.80 (# 1056:10 Unique 2.24, 2.38 A) &rst ixpk= 1056, nxpk= 10, iat= 575, 560, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 26 ALA HN 14 LYS HN 3.50 (# 1058:10 Unique 2.21, 2.92 A) &rst ixpk= 1058, nxpk= 10, iat= 369, 190, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:1059 14 LYS HN 4.50 (# 1059:10 Single Ambig) &rst ixpk= 1059, nxpk= 10, iat= -1, 190, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 183, 212, &end # # 14 LYS HA 14 LYS HN 3.50 (# 1060:10 Unique 2.90, 2.93 A) &rst ixpk= 1060, nxpk= 10, iat= 192, 190, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 57 GLU HA 14 LYS HN 5.50 (# 1061:10 Unique 4.19, 4.64 A) &rst ixpk= 1061, nxpk= 10, iat= 831, 190, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 69 LYS HN 71 LYS HN 4.50 (# 1062:10 Unique 3.82, 4.16 A) &rst ixpk= 1062, nxpk= 10, iat=1018,1047, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:1063 38 SER HN 7.00 (# 1063:10 Single Ambig) &rst ixpk= 1063, nxpk= 10, iat= -1, 549, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 591, 649, &end # # 39 GLU HN 38 SER HN 2.80 (# 1064:10 Unique 2.38, 2.49 A) &rst ixpk= 1064, nxpk= 10, iat= 560, 549, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 37 ILE HN 38 SER HN 3.50 (# 1065:10 Unique 2.57, 2.68 A) &rst ixpk= 1065, nxpk= 10, iat= 530, 549, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 62 VAL HN 9 SER HN 4.50 (# 1067:10 Unique 3.93, 4.39 A) &rst ixpk= 1067, nxpk= 10, iat= 915, 121, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 8 GLY HN 9 SER HN 2.80 (# 1068:10 Unique 2.49, 2.73 A) &rst ixpk= 1068, nxpk= 10, iat= 114, 121, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 5 PHE HD 9 SER HN 7.00 (# 1069:10 Unique 4.15, 6.70 A) &rst ixpk= 1069, nxpk= 10, iat= -1, 121, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 71, 79, &end # # 72 ILE HN 71 LYS HN 4.50 (# 1070:10 Unique 4.23, 4.45 A) &rst ixpk= 1070, nxpk= 10, iat=1069,1047, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 66 ASP HN 71 LYS HN 3.50 (# 1071:10 Unique 3.09, 3.37 A) &rst ixpk= 1071, nxpk= 10, iat= 976,1047, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 70 GLY HN 71 LYS HN 2.80 (# 1072:10 Unique 2.15, 2.39 A) &rst ixpk= 1072, nxpk= 10, iat=1040,1047, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 50 GLU HN 0 AMB 10-1:1076 4.50 (# 1076:10 Single Ambig) &rst ixpk= 1076, nxpk= 10, iat= 732, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 764, 687, &end # # 53 SER HN 52 LEU HN 4.50 (# 1078:10 Unique 4.32, 4.49 A) &rst ixpk= 1078, nxpk= 10, iat= 783, 764, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 63 LEU HN 64 ALA HN 2.80 (# 1080:10 Unique 1.95, 2.20 A) &rst ixpk= 1080, nxpk= 10, iat= 931, 950, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 73 SER HN 64 ALA HN 3.50 (# 1081:10 Unique 3.76, 4.05 A) &rst ixpk= 1081, nxpk= 10, iat=1088, 950, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 74 LEU HA 64 ALA HN 4.50 (# 1082:10 Unique 4.27, 4.75 A) &rst ixpk= 1082, nxpk= 10, iat=1101, 950, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:1085 55 GLY HN 4.50 (# 1085:10 Single Ambig) &rst ixpk= 1085, nxpk= 10, iat= -1, 810, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 794, 249, 333, &end # # 56 ASP HN 55 GLY HN 2.80 (# 1086:10 Unique 2.29, 2.51 A) &rst ixpk= 1086, nxpk= 10, iat= 817, 810, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 7 VAL HN 8 GLY HN 4.50 (# 1090:10 Unique 4.27, 4.56 A) &rst ixpk= 1090, nxpk= 10, iat= 98, 114, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 9 SER HN 8 GLY HN 2.80 (# 1091:10 Unique 2.49, 2.73 A) &rst ixpk= 1091, nxpk= 10, iat= 121, 114, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 62 VAL HN 8 GLY HN 4.50 (# 1092:10 Unique 3.35, 3.91 A) &rst ixpk= 1092, nxpk= 10, iat= 915, 114, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 11 TYR HD 12 THR HN 3.50 (# 1093:10 Unique 2.22, 4.14 A) &rst ixpk= 1093, nxpk= 10, iat= -1, 169, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 156, 165, &end # # 12 THR HA 12 THR HN 3.50 (# 1094:10 Unique 2.87, 2.93 A) &rst ixpk= 1094, nxpk= 10, iat= 171, 169, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 13 GLY HN 12 THR HN 4.50 (# 1095:10 Unique 3.82, 4.25 A) &rst ixpk= 1095, nxpk= 10, iat= 183, 169, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 5 PHE HD 12 THR HN 7.00 (# 1096:10 Unique 4.01, 6.79 A) &rst ixpk= 1096, nxpk= 10, iat= -1, 169, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 71, 79, &end # # 49 ASN HN 50 GLU HN 2.80 (# 1099:10 Unique 2.34, 2.56 A) &rst ixpk= 1099, nxpk= 10, iat= 718, 732, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 51 HIS HN 50 GLU HN 2.80 (# 1100:10 Unique 2.18, 2.51 A) &rst ixpk= 1100, nxpk= 10, iat= 747, 732, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 29 GLU HN 30 GLU HN 3.50 (# 1102:10 Unique 2.62, 2.68 A) &rst ixpk= 1102, nxpk= 10, iat= 410, 425, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 31 THR HN 30 GLU HN 2.80 (# 1103:10 Unique 1.87, 1.96 A) &rst ixpk= 1103, nxpk= 10, iat= 440, 425, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 49 ASN HN 51 HIS HN 4.50 (# 1104:10 Unique 3.77, 4.07 A) &rst ixpk= 1104, nxpk= 10, iat= 718, 747, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 50 GLU HN 51 HIS HN 2.80 (# 1105:10 Unique 2.18, 2.51 A) &rst ixpk= 1105, nxpk= 10, iat= 732, 747, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 49 ASN HN 49 ASN HD2- 3.50 (# 1107:10 Unique 1.81, 2.62 A) &rst ixpk= 1107, nxpk= 10, iat= 718, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 727, 728, &end # # 29 GLU HN 28 ASP HN 4.50 (# 1110:10 Unique 2.34, 2.51 A) &rst ixpk= 1110, nxpk= 10, iat= 410, 398, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 27 LEU HN 28 ASP HN 2.80 (# 1111:10 Unique 2.08, 2.54 A) &rst ixpk= 1111, nxpk= 10, iat= 379, 398, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 30 GLU HN 28 ASP HN 4.50 (# 1112:10 Unique 2.62, 2.77 A) &rst ixpk= 1112, nxpk= 10, iat= 425, 398, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 31 THR HN 28 ASP HN 3.50 (# 1113:10 Unique 2.67, 2.96 A) &rst ixpk= 1113, nxpk= 10, iat= 440, 398, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 32 GLN HA 28 ASP HN 7.00 (# 1115:10 Unique 4.69, 5.10 A) &rst ixpk= 1115, nxpk= 10, iat= 456, 398, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 49 ASN HN 49 ASN HD2+ 4.50 (# 1116:10 Unique 1.81, 2.62 A) &rst ixpk= 1116, nxpk= 10, iat= 718, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 727, 728, &end # # 67 GLU HN 69 LYS HN 4.50 (# 1120:10 Unique 4.10, 4.40 A) &rst ixpk= 1120, nxpk= 10, iat= 988,1018, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 68 GLU HN 69 LYS HN 2.80 (# 1121:10 Unique 2.33, 2.67 A) &rst ixpk= 1121, nxpk= 10, iat=1003,1018, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 70 GLY HN 69 LYS HN 2.80 (# 1122:10 Unique 1.99, 2.32 A) &rst ixpk= 1122, nxpk= 10, iat=1040,1018, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 71 LYS HN 69 LYS HN 4.50 (# 1123:10 Unique 3.82, 4.16 A) &rst ixpk= 1123, nxpk= 10, iat=1047,1018, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 30 GLU HN 29 GLU HN 3.50 (# 1125:10 Unique 2.62, 2.68 A) &rst ixpk= 1125, nxpk= 10, iat= 425, 410, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 31 THR HN 29 GLU HN 4.50 (# 1127:10 Unique 4.00, 4.13 A) &rst ixpk= 1127, nxpk= 10, iat= 440, 410, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 28 ASP HN 29 GLU HN 5.50 (# 1129:10 Unique 2.34, 2.51 A) &rst ixpk= 1129, nxpk= 10, iat= 398, 410, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:1132 13 GLY HN 2.80 (# 1132:10 Single Ambig) &rst ixpk= 1132, nxpk= 10, iat= -1, 183, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 844, 169, &end # # 14 LYS HN 13 GLY HN 4.50 (# 1133:10 Unique 3.85, 4.23 A) &rst ixpk= 1133, nxpk= 10, iat= 190, 183, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:1134 13 GLY HN 2.80 (# 1134:10 Single Ambig) &rst ixpk= 1134, nxpk= 10, iat= -1, 183, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 171, 862, &end # # 0 AMB 10-2:1136 53 SER HN 4.50 (# 1136:10 Single Ambig) &rst ixpk= 1136, nxpk= 10, iat= -1, 783, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 794, 844, &end # # 56 ASP HN 53 SER HN 7.00 (# 1138:10 Unique 4.98, 5.32 A) &rst ixpk= 1138, nxpk= 10, iat= 817, 783, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 52 LEU HN 53 SER HN 4.50 (# 1139:10 Unique 4.32, 4.49 A) &rst ixpk= 1139, nxpk= 10, iat= 764, 783, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 76 ILE HN 75 SER HN 4.50 (# 1162:10 Unique 3.91, 4.15 A) &rst ixpk= 1162, nxpk= 10, iat=1129,1118, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 74 LEU HN 75 SER HN 4.50 (# 1163:10 Unique 4.44, 4.50 A) &rst ixpk= 1163, nxpk= 10, iat=1099,1118, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 74 LEU HA 75 SER HN 2.80 (# 1164:10 Unique 2.19, 2.29 A) &rst ixpk= 1164, nxpk= 10, iat=1101,1118, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 75 SER HA 75 SER HN 3.50 (# 1165:10 Unique 2.93, 2.94 A) &rst ixpk= 1165, nxpk= 10, iat=1120,1118, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 13 GLY HN 60 VAL HN 4.50 (# 1168:10 Unique 3.84, 4.55 A) &rst ixpk= 1168, nxpk= 10, iat= 183, 877, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 59 GLN HN 60 VAL HN 4.50 (# 1169:10 Unique 3.53, 4.37 A) &rst ixpk= 1169, nxpk= 10, iat= 860, 877, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:1170 60 VAL HN 2.80 (# 1170:10 Single Ambig) &rst ixpk= 1170, nxpk= 10, iat= -1, 877, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 862, 171, &end # # 68 GLU HN 70 GLY HN 5.50 (# 1176:10 Unique 3.37, 3.68 A) &rst ixpk= 1176, nxpk= 10, iat=1003,1040, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 69 LYS HN 70 GLY HN 2.80 (# 1177:10 Unique 1.99, 2.32 A) &rst ixpk= 1177, nxpk= 10, iat=1018,1040, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 71 LYS HN 70 GLY HN 2.80 (# 1178:10 Unique 2.15, 2.39 A) &rst ixpk= 1178, nxpk= 10, iat=1047,1040, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 40 VAL HN 41 THR HN 3.50 (# 1179:10 Unique 1.91, 2.27 A) &rst ixpk= 1179, nxpk= 10, iat= 575, 591, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 39 GLU HN 41 THR HN 5.50 (# 1180:10 Unique 4.00, 4.20 A) &rst ixpk= 1180, nxpk= 10, iat= 560, 591, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:1181 22 GLY HN 3.50 (# 1181:10 Single Ambig) &rst ixpk= 1181, nxpk= 10, iat= -1, 316, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 268, 323, &end # # 21 TYR HD 22 GLY HN 5.50 (# 1182:10 Unique 3.16, 4.94 A) &rst ixpk= 1182, nxpk= 10, iat= -1, 316, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 303, 312, &end # # 21 TYR HN 22 GLY HN 2.80 (# 1183:10 Unique 1.79, 2.16 A) &rst ixpk= 1183, nxpk= 10, iat= 295, 316, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 15 VAL HN 17 GLY HN 7.00 (# 1184:10 Unique 5.93, 6.17 A) &rst ixpk= 1184, nxpk= 10, iat= 212, 242, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 0 AMB 10-2:1185 17 GLY HN 2.80 (# 1185:10 Single Ambig) &rst ixpk= 1185, nxpk= 10, iat= -1, 242, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 333, 249, &end # # 23 ALA HA 17 GLY HN 5.50 (# 1186:10 Unique 4.50, 4.83 A) &rst ixpk= 1186, nxpk= 10, iat= 325, 242, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 16 THR HN 17 GLY HN 2.80 (# 1187:10 Unique 1.89, 2.03 A) &rst ixpk= 1187, nxpk= 10, iat= 228, 242, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 24 PHE HD 17 GLY HN 4.50 (# 1188:10 Unique 5.18, 5.94 A) &rst ixpk= 1188, nxpk= 10, iat= -1, 242, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 341, 349, &end # # 0 AMB 10-2:1191 33 GLY HN 5.50 (# 1191:10 Single Ambig) &rst ixpk= 1191, nxpk= 10, iat= -1, 471, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 369, 497, &end # # 27 LEU HN 33 GLY HN 5.50 (# 1192:10 Unique 3.73, 4.34 A) &rst ixpk= 1192, nxpk= 10, iat= 379, 471, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 32 GLN HA 33 GLY HN 2.80 (# 1193:10 Unique 2.14, 2.15 A) &rst ixpk= 1193, nxpk= 10, iat= 456, 471, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 10-2:1194 33 GLY HN 5.50 (# 1194:10 Single Ambig) &rst ixpk= 1194, nxpk= 10, iat= -1, 471, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 335,1090, &end # # 34 LEU HA 33 GLY HN 5.50 (# 1195:10 Unique 4.90, 5.30 A) &rst ixpk= 1195, nxpk= 10, iat= 480, 471, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:1196 33 GLY HN 4.50 (# 1196:10 Single Ambig) &rst ixpk= 1196, nxpk= 10, iat= -1, 471, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 478, 398, &end # # 75 SER HA 79 THR HN 7.00 (# 1197:10 Unique 5.47, 5.92 A) &rst ixpk= 1197, nxpk= 10, iat=1120,1182, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 78 ALA HN 79 THR HN 3.50 (# 1198:10 Unique 2.24, 2.47 A) &rst ixpk= 1198, nxpk= 10, iat=1172,1182, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 80 GLN HN 79 THR HN 2.80 (# 1199:10 Unique 2.28, 2.67 A) &rst ixpk= 1199, nxpk= 10, iat=1196,1182, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 20 ALA HN 21 TYR HN 4.50 (# 1200:10 Unique 2.36, 2.53 A) &rst ixpk= 1200, nxpk= 10, iat= 285, 295, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 22 GLY HN 21 TYR HN 2.80 (# 1201:10 Unique 1.79, 2.16 A) &rst ixpk= 1201, nxpk= 10, iat= 316, 295, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 21 TYR HD 21 TYR HN 4.50 (# 1202:10 Unique 2.28, 3.82 A) &rst ixpk= 1202, nxpk= 10, iat= -1, 295, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 303, 312, &end # # 0 AMB 10-2:1205 0 AMB 10-1:1205 4.50 (# 1205:10 Double Ambig) &rst ixpk= 1205, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 976,1099, 268, 960, igr2=1088, 249, &end # # 20 ALA HN 19 GLN HN 4.50 (# 1206:10 Unique 1.89, 4.18 A) &rst ixpk= 1206, nxpk= 10, iat= 285, 268, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:1207 12 THR HN 4.50 (# 1207:10 Single Ambig) &rst ixpk= 1207, nxpk= 10, iat= -1, 169, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 148, 877, &end # # 63 LEU HN 75 SER HN 4.50 (# 1208:10 Unique 3.73, 4.18 A) &rst ixpk= 1208, nxpk= 10, iat= 931,1118, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 72 ILE HG1- 72 ILE HN 4.50 (# 1222:10 Unique 2.23, 3.22 A) &rst ixpk= 1222, nxpk= 10, iat= -1,1069, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1079,1080, &end # # 0 AMB 10-2:1227 66 ASP HN 2.80 (# 1227:10 Single Ambig) &rst ixpk= 1227, nxpk= 10, iat= -1, 976, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 966, 967, 968, 970, 971, 972, 966, 967, 968, 970, 971, 972, &end # # 66 ASP HA 66 ASP HN 3.50 (# 1228:10 Unique 2.88, 2.92 A) &rst ixpk= 1228, nxpk= 10, iat= 978, 976, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 10 VAL HA 62 VAL HN 3.50 (# 1229:10 Unique 3.19, 3.87 A) &rst ixpk= 1229, nxpk= 10, iat= 134, 915, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 66 ASP HA 67 GLU HN 3.50 (# 1230:10 Unique 2.14, 2.16 A) &rst ixpk= 1230, nxpk= 10, iat= 978, 988, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 41 THR HN 40 VAL HN 3.50 (# 1231:10 Unique 1.91, 2.27 A) &rst ixpk= 1231, nxpk= 10, iat= 591, 575, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 34 LEU HN 74 LEU HN 4.50 (# 1232:10 Unique 3.28, 3.85 A) &rst ixpk= 1232, nxpk= 10, iat= 478,1099, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 18 LEU HA 24 PHE HN 3.50 (# 1236:10 Unique 3.02, 3.46 A) &rst ixpk= 1236, nxpk= 10, iat= 251, 333, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:1238 84 GLU HN 4.50 (# 1238:10 Single Ambig) &rst ixpk= 1238, nxpk= 10, iat= -1,1247, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1254,1255,1254,1255,1240,1241, &end # # 106 GLN HB+ 106 GLN HN 3.50 (# 1239:10 Unique 2.21, 3.19 A) &rst ixpk= 1239, nxpk= 10, iat= -1,1593, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1597,1598, &end # # 18 LEU HA 19 GLN HN 2.80 (# 1241:10 Unique 2.14, 2.23 A) &rst ixpk= 1241, nxpk= 10, iat= 251, 268, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 10-2:1244 31 THR HN 7.00 (# 1244:10 Single Ambig) &rst ixpk= 1244, nxpk= 10, iat= -1, 440, r1= 1.30, r2= 1.80, r3=10.10, r4=10.60, igr1=1082,1083,1084, 359, 360, 361, 363, 364, 365, &end # # 28 ASP HN 31 THR HN 3.50 (# 1246:10 Unique 2.67, 2.96 A) &rst ixpk= 1246, nxpk= 10, iat= 398, 440, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 58 VAL HA 58 VAL HN 3.50 (# 1247:10 Unique 2.93, 2.95 A) &rst ixpk= 1247, nxpk= 10, iat= 846, 844, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 13 GLY HA+ 14 LYS HN 2.80 (# 1248:10 Unique 2.14, 2.59 A) &rst ixpk= 1248, nxpk= 10, iat= -1, 190, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 185, 186, &end # # 0 AMB 10-2:1249 64 ALA HN 4.50 (# 1249:10 Single Ambig) &rst ixpk= 1249, nxpk= 10, iat= -1, 950, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 960, 98,1099, &end # # 11 TYR HA 12 THR HN 2.80 (# 1250:10 Unique 2.22, 2.37 A) &rst ixpk= 1250, nxpk= 10, iat= 150, 169, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 28 ASP HN 30 GLU HN 4.50 (# 1251:10 Unique 2.62, 2.77 A) &rst ixpk= 1251, nxpk= 10, iat= 398, 425, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 13 GLY HA+ 13 GLY HN 2.80 (# 1255:10 Unique 2.51, 2.78 A) &rst ixpk= 1255, nxpk= 10, iat= -1, 183, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 185, 186, &end # # 60 VAL HN 13 GLY HN 4.50 (# 1256:10 Unique 3.84, 4.55 A) &rst ixpk= 1256, nxpk= 10, iat= 877, 183, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 52 LEU HA 80 GLN HE2+ 4.50 (# 1257:10 Unique 3.98, 7.69 A) &rst ixpk= 1257, nxpk= 10, iat= 766, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1208,1209, &end # # 52 LEU HA 80 GLN HE2- 4.50 (# 1258:10 Unique 3.98, 7.69 A) &rst ixpk= 1258, nxpk= 10, iat= 766, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1208,1209, &end # # 18 LEU HA 22 GLY HN 5.50 (# 1263:10 Unique 4.51, 5.38 A) &rst ixpk= 1263, nxpk= 10, iat= 251, 316, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:1265 54 VAL HN 3.50 (# 1265:10 Single Ambig) &rst ixpk= 1265, nxpk= 10, iat= -1, 794, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 258, 259, 260, 262, 263, 264, 258, 259, 260, 262, 263, 264, &end # # 58 VAL HA 59 GLN HN 2.80 (# 1266:10 Unique 2.17, 2.26 A) &rst ixpk= 1266, nxpk= 10, iat= 846, 860, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 11 TYR HA 11 TYR HN 3.50 (# 1267:10 Unique 2.77, 2.90 A) &rst ixpk= 1267, nxpk= 10, iat= 150, 148, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:1268 23 ALA HN 4.50 (# 1268:10 Single Ambig) &rst ixpk= 1268, nxpk= 10, iat= -1, 323, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 515, 499, &end # # 52 LEU HA 52 LEU HN 3.50 (# 1270:10 Unique 2.89, 2.93 A) &rst ixpk= 1270, nxpk= 10, iat= 766, 764, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 60 VAL MGY 61 LYS HN 3.50 (# 1273:10 Unique 3.31, 4.50 A) &rst ixpk= 1273, nxpk= 10, iat= -1, 893, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 883, 884, 885, 887, 888, 889, &end # # 70 GLY HN 68 GLU HN 4.50 (# 1275:10 Unique 3.37, 3.68 A) &rst ixpk= 1275, nxpk= 10, iat=1040,1003, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:1278 116 GLU HN 4.50 (# 1278:10 Single Ambig) &rst ixpk= 1278, nxpk= 10, iat= -1,1759, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1763,1764,1763,1764, &end # # 77 ARG HD+ 77 ARG HN 4.50 (# 1287:10 Unique 3.53, 4.29 A) &rst ixpk= 1287, nxpk= 10, iat= -1,1148, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1158,1159, &end # # 126 ASP HA 126 ASP HN 4.50 (# 1288:10 Unique 2.28, 2.81 A) &rst ixpk= 1288, nxpk= 10, iat=1937,1935, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 9 SER HN 6 GLU HN 4.50 (# 1291:10 Unique 4.05, 4.68 A) &rst ixpk= 1291, nxpk= 10, iat= 121, 83, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 62 VAL HB 7 VAL HN 5.50 (# 1292:10 Unique 3.90, 6.10 A) &rst ixpk= 1292, nxpk= 10, iat= 919, 98, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:1293 8 GLY HN 5.50 (# 1293:10 Single Ambig) &rst ixpk= 1293, nxpk= 10, iat= -1, 114, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 897, 898, 935, 936, 935, 936, &end # # 54 VAL HA 16 THR HN 5.50 (# 1294:10 Unique 4.43, 4.76 A) &rst ixpk= 1294, nxpk= 10, iat= 796, 228, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 17 GLY HA- 16 THR HN 4.50 (# 1295:10 Unique 4.46, 4.65 A) &rst ixpk= 1295, nxpk= 10, iat= -1, 228, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 244, 245, &end # # 16 THR HA 16 THR HN 3.50 (# 1296:10 Unique 2.91, 2.94 A) &rst ixpk= 1296, nxpk= 10, iat= 230, 228, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:1297 21 TYR HN 4.50 (# 1297:10 Single Ambig) &rst ixpk= 1297, nxpk= 10, iat= -1, 295, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 712, 713, 714, 536, 537, 538, &end # # 0 AMB 10-2:1298 21 TYR HN 4.50 (# 1298:10 Single Ambig) &rst ixpk= 1298, nxpk= 10, iat= -1, 295, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 543, 544, 545, 258, 259, 260, 262, 263, 264, &end # # 19 GLN HG- 21 TYR HN 5.50 (# 1299:10 Unique 2.94, 4.93 A) &rst ixpk= 1299, nxpk= 10, iat= -1, 295, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 275, 276, &end # # 34 LEU MDY 22 GLY HN 4.50 (# 1300:10 Unique 4.84, 6.88 A) &rst ixpk= 1300, nxpk= 10, iat= -1, 316, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 487, 488, 489, 491, 492, 493, &end # # 19 GLN HG+ 22 GLY HN 4.50 (# 1301:10 Unique 4.16, 5.18 A) &rst ixpk= 1301, nxpk= 10, iat= -1, 316, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 275, 276, &end # # 19 GLN HG- 22 GLY HN 4.50 (# 1302:10 Unique 4.16, 5.18 A) &rst ixpk= 1302, nxpk= 10, iat= -1, 316, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 275, 276, &end # # 21 TYR HB- 22 GLY HN 4.50 (# 1303:10 Unique 2.78, 3.64 A) &rst ixpk= 1303, nxpk= 10, iat= -1, 316, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 299, 300, &end # # 37 ILE HA 22 GLY HN 7.00 (# 1304:10 Unique 4.02, 5.39 A) &rst ixpk= 1304, nxpk= 10, iat= 532, 316, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 0 AMB 10-2:1305 0 AMB 10-1:1305 2.80 (# 1305:10 Double Ambig) &rst ixpk= 1305, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1=1323, 562, igr2=1321, 560, &end # # 0 AMB 10-2:1306 24 PHE HN 3.50 (# 1306:10 Single Ambig) &rst ixpk= 1306, nxpk= 10, iat= -1, 333, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 218, 219, 220, 222, 223, 224, 800, 801, 802, 804, 805, 806, &end # # 0 AMB 10-2:1307 30 GLU HN 4.50 (# 1307:10 Single Ambig) &rst ixpk= 1307, nxpk= 10, iat= -1, 425, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 450, 446, 447, 448, &end # # 26 ALA MB 31 THR HN 7.00 (# 1308:10 Unique 4.89, 6.33 A) &rst ixpk= 1308, nxpk= 10, iat= -1, 440, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr1= 373, 374, 375, &end # # 34 LEU MDY 36 HIS HN 4.50 (# 1310:10 Unique 3.37, 5.44 A) &rst ixpk= 1310, nxpk= 10, iat= -1, 513, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 487, 488, 489, 491, 492, 493, &end # # 74 LEU HB+ 36 HIS HN 5.50 (# 1311:10 Unique 4.33, 6.08 A) &rst ixpk= 1311, nxpk= 10, iat= -1, 513, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1103,1104, &end # # 34 LEU MDY 37 ILE HN 4.50 (# 1312:10 Unique 4.88, 6.90 A) &rst ixpk= 1312, nxpk= 10, iat= -1, 530, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 487, 488, 489, 491, 492, 493, &end # # 0 AMB 10-2:1313 40 VAL HN 4.50 (# 1313:10 Single Ambig) &rst ixpk= 1313, nxpk= 10, iat= -1, 575, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 540, 541, 540, 541, &end # # 40 VAL HB 40 VAL HN 2.80 (# 1314:10 Unique 2.51, 2.56 A) &rst ixpk= 1314, nxpk= 10, iat= 579, 575, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 77 ARG HA 41 THR HN 7.00 (# 1315:10 Unique 4.95, 5.38 A) &rst ixpk= 1315, nxpk= 10, iat=1150, 591, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 37 ILE QD1 45 VAL HN 5.50 (# 1316:10 Unique 3.37, 5.28 A) &rst ixpk= 1316, nxpk= 10, iat= -1, 649, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 543, 544, 545, &end # # 49 ASN HN 0 AMB 10-1:1317 4.50 (# 1317:10 Single Ambig) &rst ixpk= 1317, nxpk= 10, iat= 718, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 764, 687, &end # # 0 AMB 10-2:1318 48 ILE HN 4.50 (# 1318:10 Single Ambig) &rst ixpk= 1318, nxpk= 10, iat= -1, 699, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 709, 710, 709, 710, 289, 290, 291, 256, &end # # 48 ILE QG2 49 ASN HN 2.80 (# 1319:10 Unique 1.91, 3.09 A) &rst ixpk= 1319, nxpk= 10, iat= -1, 718, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 705, 706, 707, &end # # 0 AMB 10-2:1320 49 ASN HN 4.50 (# 1320:10 Single Ambig) &rst ixpk= 1320, nxpk= 10, iat= -1, 718, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 258, 259, 260, 262, 263, 264, 712, 713, 714, &end # # 50 GLU HB+ 49 ASN HN 5.50 (# 1321:10 Unique 4.44, 5.41 A) &rst ixpk= 1321, nxpk= 10, iat= -1, 718, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 736, 737, &end # # 0 AMB 10-2:1324 0 AMB 10-1:1324 4.50 (# 1324:10 Double Ambig) &rst ixpk= 1324, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.58, r4= 9.08, igr1= 258, 259, 260, 262, 263, 264, 258, 259, 260, 262, 263, 264, igr2= 727, 728, 727, 728, &end # # 45 VAL MGY 50 GLU HN 5.50 (# 1325:10 Unique 5.01, 7.35 A) &rst ixpk= 1325, nxpk= 10, iat= -1, 732, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 655, 656, 657, 659, 660, 661, &end # # 51 HIS HA 50 GLU HN 5.50 (# 1326:10 Unique 4.87, 5.16 A) &rst ixpk= 1326, nxpk= 10, iat= 749, 732, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 49 ASN HD2+ 50 GLU HN 5.50 (# 1327:10 Unique 1.91, 4.21 A) &rst ixpk= 1327, nxpk= 10, iat= -1, 732, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 727, 728, &end # # 49 ASN HD2- 50 GLU HN 4.50 (# 1328:10 Unique 1.91, 4.21 A) &rst ixpk= 1328, nxpk= 10, iat= -1, 732, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 727, 728, &end # # 48 ILE HN 50 GLU HN 4.50 (# 1329:10 Unique 3.64, 4.01 A) &rst ixpk= 1329, nxpk= 10, iat= 699, 732, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 56 ASP HN 54 VAL HN 5.50 (# 1332:10 Unique 4.64, 5.00 A) &rst ixpk= 1332, nxpk= 10, iat= 817, 794, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:1333 55 GLY HN 4.50 (# 1333:10 Single Ambig) &rst ixpk= 1333, nxpk= 10, iat= -1, 810, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 194, 195, 194, 195, 200, 201, &end # # 0 AMB 10-2:1334 56 ASP HN 4.50 (# 1334:10 Single Ambig) &rst ixpk= 1334, nxpk= 10, iat= -1, 817, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 197, 198, 768, 769, 253, 254, &end # # 53 SER HB+ 56 ASP HN 5.50 (# 1335:10 Unique 4.17, 5.00 A) &rst ixpk= 1335, nxpk= 10, iat= -1, 817, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 787, 788, &end # # 0 AMB 10-2:1336 57 GLU HN 4.50 (# 1336:10 Single Ambig) &rst ixpk= 1336, nxpk= 10, iat= -1, 829, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 200, 201, 200, 201, 194, 195, &end # # 57 GLU HB+ 57 GLU HN 2.80 (# 1337:10 Unique 2.28, 2.56 A) &rst ixpk= 1337, nxpk= 10, iat= -1, 829, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 833, 834, &end # # 58 VAL MGX 59 GLN HN 3.50 (# 1338:10 Unique 2.00, 4.20 A) &rst ixpk= 1338, nxpk= 10, iat= -1, 860, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 850, 851, 852, 854, 855, 856, &end # # 60 VAL HA 61 LYS HN 2.80 (# 1339:10 Unique 2.16, 2.34 A) &rst ixpk= 1339, nxpk= 10, iat= 879, 893, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 62 VAL HN 61 LYS HN 4.50 (# 1340:10 Unique 4.28, 4.44 A) &rst ixpk= 1340, nxpk= 10, iat= 915, 893, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:1341 62 VAL HN 4.50 (# 1341:10 Single Ambig) &rst ixpk= 1341, nxpk= 10, iat= -1, 915, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 125, 126, 116, 117, &end # # 63 LEU HN 62 VAL HN 4.50 (# 1342:10 Unique 4.14, 4.48 A) &rst ixpk= 1342, nxpk= 10, iat= 931, 915, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:1343 63 LEU HN 4.50 (# 1343:10 Single Ambig) &rst ixpk= 1343, nxpk= 10, iat= -1, 931, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 104, 105, 106, 108, 109, 110,1103,1104, &end # # 0 AMB 10-2:1344 63 LEU HN 2.80 (# 1344:10 Single Ambig) &rst ixpk= 1344, nxpk= 10, iat= -1, 931, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 935, 936, 935, 936, &end # # 0 AMB 10-2:1345 63 LEU HN 4.50 (# 1345:10 Single Ambig) &rst ixpk= 1345, nxpk= 10, iat= -1, 931, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1099, 960, &end # # 0 AMB 10-2:1346 67 GLU HN 4.50 (# 1346:10 Single Ambig) &rst ixpk= 1346, nxpk= 10, iat= -1, 988, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 966, 967, 968, 970, 971, 972, 966, 967, 968, 970, 971, 972, &end # # 67 GLU HB+ 67 GLU HN 2.80 (# 1347:10 Unique 2.21, 3.00 A) &rst ixpk= 1347, nxpk= 10, iat= -1, 988, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 992, 993, &end # # 66 ASP HB- 70 GLY HN 4.50 (# 1351:10 Unique 2.21, 3.49 A) &rst ixpk= 1351, nxpk= 10, iat= -1,1040, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 980, 981, &end # # 71 LYS HA 70 GLY HN 5.50 (# 1352:10 Unique 4.84, 5.03 A) &rst ixpk= 1352, nxpk= 10, iat=1049,1040, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 66 ASP HN 70 GLY HN 5.50 (# 1353:10 Unique 4.28, 4.69 A) &rst ixpk= 1353, nxpk= 10, iat= 976,1040, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 69 LYS HB+ 71 LYS HN 4.50 (# 1354:10 Unique 2.76, 3.87 A) &rst ixpk= 1354, nxpk= 10, iat= -1,1047, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1022,1023, &end # # 66 ASP HA 71 LYS HN 5.50 (# 1355:10 Unique 4.32, 4.64 A) &rst ixpk= 1355, nxpk= 10, iat= 978,1047, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 75 SER HN 76 ILE HN 4.50 (# 1356:10 Unique 3.91, 4.15 A) &rst ixpk= 1356, nxpk= 10, iat=1118,1129, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 77 ARG HN 78 ALA HN 2.80 (# 1357:10 Unique 2.35, 2.58 A) &rst ixpk= 1357, nxpk= 10, iat=1148,1172, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 79 THR MG2 79 THR HN 2.80 (# 1358:10 Unique 1.96, 2.93 A) &rst ixpk= 1358, nxpk= 10, iat= -1,1182, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1=1188,1189,1190, &end # # 0 AMB 10-2:1359 79 THR HN 4.50 (# 1359:10 Single Ambig) &rst ixpk= 1359, nxpk= 10, iat= -1,1182, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 897, 898, 935, 936, &end # # 61 LYS HN 79 THR HN 5.50 (# 1360:10 Unique 4.67, 5.35 A) &rst ixpk= 1360, nxpk= 10, iat= 893,1182, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 82 ALA HA 82 ALA HN 4.50 (# 1363:10 Unique 2.86, 2.94 A) &rst ixpk= 1363, nxpk= 10, iat=1225,1223, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:1364 0 AMB 10-1:1364 3.50 (# 1364:10 Double Ambig) &rst ixpk= 1364, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1531,1215, igr2=1544,1223, &end # # 82 ALA MB 82 ALA HN 2.80 (# 1365:10 Unique 2.15, 3.17 A) &rst ixpk= 1365, nxpk= 10, iat= -1,1223, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1=1227,1228,1229, &end # # 102 ALA MB 102 ALA HN 2.80 (# 1366:10 Unique 2.09, 2.98 A) &rst ixpk= 1366, nxpk= 10, iat= -1,1544, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1=1548,1549,1550, &end # # 87 GLU HB+ 87 GLU HN 4.50 (# 1368:10 Unique 2.26, 2.86 A) &rst ixpk= 1368, nxpk= 10, iat= -1,1306, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1310,1311, &end # # 87 GLU HB- 87 GLU HN 4.50 (# 1369:10 Unique 2.26, 2.86 A) &rst ixpk= 1369, nxpk= 10, iat= -1,1306, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1310,1311, &end # # 0 AMB 10-2:1370 87 GLU HN 5.50 (# 1370:10 Single Ambig) &rst ixpk= 1370, nxpk= 10, iat= -1,1306, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1313,1314,1313,1314, &end # # 91 ARG HA 92 LYS HN 3.50 (# 1371:10 Unique 2.14, 2.55 A) &rst ixpk= 1371, nxpk= 10, iat=1370,1392, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:1373 44 PHE HN 5.50 (# 1373:10 Single Ambig) &rst ixpk= 1373, nxpk= 10, iat= -1, 629, r1= 1.30, r2= 1.80, r3= 8.07, r4= 8.57, igr1= 597, 598, 599, 601, 655, 656, 657, 659, 660, 661, &end # # 93 PRO HA 94 LYS HN 3.50 (# 1376:10 Unique 2.16, 2.36 A) &rst ixpk= 1376, nxpk= 10, iat=1424,1428, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:1388 112 LYS HN 3.50 (# 1388:10 Single Ambig) &rst ixpk= 1388, nxpk= 10, iat= -1,1684, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1688,1689,1688,1689, &end # # 0 AMB 10-2:1389 118 TRP HN 4.50 (# 1389:10 Single Ambig) &rst ixpk= 1389, nxpk= 10, iat= -1,1789, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1778,1779,1778,1779, &end # # 0 AMB 10-2:1390 118 TRP HN 3.50 (# 1390:10 Single Ambig) &rst ixpk= 1390, nxpk= 10, iat= -1,1789, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1793,1794,1793,1794, &end # # 117 GLU HA 118 TRP HN 4.50 (# 1391:10 Unique 2.14, 2.48 A) &rst ixpk= 1391, nxpk= 10, iat=1776,1789, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:1392 115 LEU HN 4.50 (# 1392:10 Single Ambig) &rst ixpk= 1392, nxpk= 10, iat= -1,1740, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1722,1723,1722,1723, &end # # 116 GLU HA 116 GLU HN 4.50 (# 1393:10 Unique 2.27, 2.87 A) &rst ixpk= 1393, nxpk= 10, iat=1761,1759, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:1394 116 GLU HN 4.50 (# 1394:10 Single Ambig) &rst ixpk= 1394, nxpk= 10, iat= -1,1759, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1744,1745,1744,1745, &end
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