NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
476153 | 1dgq | 4553 | cing | 1-original | 1 | AMBER | distance | NOE | ambi |
# # 162 PHE HD 161 GLU HB2 3.50 (# 6040:20 Manualy assigned) &rst ixpk= 6040, iat= -1,2552, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, rk2=20.0, rk3=20.0, ir6=1, igr1=2571,2579, &end # # 162 PHE HE 161 GLU HB2 4.50 (# 6041:20 Manualy assigned) &rst ixpk= 6041, iat= -1,2552, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2573,2577, &end # # 0 AMB 20-2:9 125 ILE HG1- 4.50 (# 9:20 Single Ambig) &rst ixpk= 9, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1971,1957, igr2=1979,1980, &end # # 0 AMB 20-2:12 92 VAL MG2 3.50 (# 12:20 Single Ambig) &rst ixpk= 12, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.06, r4= 6.81, igr1= 179, 180, 181, 183, 184, 185,1545,1546,1547, igr2=1494,1495,1496, &end # # 142 PHE HB2 148 GLN HB- 6.00 (# 18:20 Unique) &rst ixpk= 18, iat=2251, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2=2350,2351, &end # # 0 AMB 20-2:19 148 GLN HB- 3.50 (# 19:20 Single Ambig) &rst ixpk= 19, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2353,2354,2353,2354,2370,2371, igr2=2350,2351, &end # # 0 AMB 20-2:23 0 AMB 20-1:23 2.70 (# 23:20 Double Ambig) &rst ixpk= 23, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.91, r4= 5.66, igr1=3005,3006,3007,3012,3013,3014,1767,1768,1769,1809, 1810,1811, igr2=3009,3010, 122, &end # # 0 AMB 20-2:59 0 AMB 20-1:59 4.50 (# 59:20 Double Ambig) &rst ixpk= 59, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=2909,2910,2886,2887,2746,2747,2867,2868,2867,2868, igr2=2966,2967,2818,2819, &end # # 176 PHE HB- 175 LEU HB3 4.50 (# 60:20 Unique) &rst ixpk= 60, iat= -1,2800, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2818,2819, &end # # 66 TRP HB3 66 TRP HB2 3.50 (# 75:20 Unique) &rst ixpk= 75, iat=1054,1053, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 168 THR MG2 171 LYS HG+ 4.50 (# 76:20 Unique) &rst ixpk= 76, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2677,2678,2679, igr2=2727,2728, &end # # 168 THR MG2 171 LYS HG- 4.50 (# 77:20 Unique) &rst ixpk= 77, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2677,2678,2679, igr2=2727,2728, &end # # 30 PHE QB 0 AMB 20-1:81 3.50 (# 81:20 Single Ambig) &rst ixpk= 81, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 459, 460, igr2= 447, 448, 447, 448, &end # # 105 PRO QG 106 ASP HB- 3.50 (# 82:20 Unique) &rst ixpk= 82, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1693,1694, igr2=1707,1708, &end # # 0 AMB 20-2:92 0 AMB 20-1:92 3.50 (# 92:20 Double Ambig) &rst ixpk= 92, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.47, r4= 7.22, igr1=2804,2805,2806,2808,2809,2810,2906,2907,2953,2954, igr2=2606,2607,2928,2929, &end # # 0 AMB 20-2:95 0 AMB 20-1:95 3.50 (# 95:20 Double Ambig) &rst ixpk= 95, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.85, r4= 7.60, igr1=2804,2805,2806,2808,2809,2810,2906,2907,2649,2650, 2651,2653,2654,2655, igr2=2606,2607,2928,2929, &end # # 158 PRO HB3 161 GLU QG 4.50 (# 102:20 Unique) &rst ixpk= 102, iat=2521, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2555,2556, &end # # 0 AMB 20-2:118 47 ALA MB 3.50 (# 118:20 Single Ambig) &rst ixpk= 118, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=1171,1172,1173,1175,1176,1177, 482, 483, igr2= 748, 749, 750, &end # # 0 AMB 20-2:119 0 AMB 20-1:119 2.70 (# 119:20 Double Ambig) &rst ixpk= 119, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.59, r4= 5.34, igr1=1606,1607,1606,1607,2855,2856, igr2=1603,1604,2852,2853, &end # # 0 AMB 20-2:130 17 MET HG- 3.50 (# 130:20 Single Ambig) &rst ixpk= 130, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1= 243, 244, 252, 253, 254, igr2= 246, 247, &end # # 0 AMB 20-2:138 0 AMB 20-1:138 2.70 (# 138:20 Double Ambig) &rst ixpk= 138, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.78, r4= 6.53, igr1= 501, 502,2906,2907,2150,2151,2152,1188,1189,1821, 1822,1823, igr2= 504, 505,2909,2910,2147,2148,1191,1192, &end # # 0 AMB 20-2:141 135 ILE HG1- 3.50 (# 141:20 Single Ambig) &rst ixpk= 141, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1821,1822,1823,2589,2590,2591, igr2=2147,2148, &end # # 19 LEU HB- 19 LEU MDY 3.50 (# 145:20 Unique) &rst ixpk= 145, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 273, 274, igr2= 278, 279, 280, 282, 283, 284, &end # # 0 AMB 20-2:161 9 LEU MDX 3.50 (# 161:20 Single Ambig) &rst ixpk= 161, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1806,1807, 120, igr2= 124, 125, 126, 128, 129, 130, &end # # 164 LYS HA 164 LYS QD 3.50 (# 162:20 Unique) &rst ixpk= 162, iat=2601, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2609,2610, &end # # 0 AMB 20-2:163 0 AMB 20-1:163 3.50 (# 163:20 Double Ambig) &rst ixpk= 163, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.67, r4= 7.42, igr1=2162,2163,2164,2649,2650,2651,2653,2654,2655,2956, 2957,2958, igr2=2166,2167,2886,2887, &end # # 175 LEU HB2 175 LEU HB3 3.50 (# 201:20 Unique) &rst ixpk= 201, iat=2799,2800, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 175 LEU HB3 175 LEU HB2 3.50 (# 202:20 Unique) &rst ixpk= 202, iat=2800,2799, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:205 17 MET HG- 3.50 (# 205:20 Single Ambig) &rst ixpk= 205, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1= 243, 244, 252, 253, 254, igr2= 246, 247, &end # # 0 AMB 20-2:206 0 AMB 20-1:206 2.70 (# 206:20 Double Ambig) &rst ixpk= 206, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.81, r4= 5.56, igr1= 549, 570, 571, 501, 502, 573, 574,1636, igr2=1111,1112,1618,1619, &end # # 0 AMB 20-2:207 0 AMB 20-1:207 3.50 (# 207:20 Double Ambig) &rst ixpk= 207, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1= 570, 571,1579,1580, igr2=1111,1112,1618,1619, &end # # 0 AMB 20-2:209 0 AMB 20-1:209 3.50 (# 209:20 Double Ambig) &rst ixpk= 209, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1=2906,2907,1188,1189, igr2=2903,2904,1185,1186, &end # # 5 GLY HN 5 GLY HA+ 4.50 (# 215:20 Unique) &rst ixpk= 215, iat= 66, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 68, 69, &end # # 5 GLY HN 5 GLY HA- 4.50 (# 216:20 Unique) &rst ixpk= 216, iat= 66, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 68, 69, &end # # 0 AMB 20-2:218 7 VAL HA 3.50 (# 218:20 Single Ambig) &rst ixpk= 218, iat= -1, 89, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 87, 709, 710, &end # # 0 AMB 20-2:220 9 LEU HA 4.50 (# 220:20 Single Ambig) &rst ixpk= 220, iat= -1, 117, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 115, 103, &end # # 10 VAL HN 10 VAL HA 4.50 (# 221:20 Unique) &rst ixpk= 221, iat= 134, 136, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 11 PHE HN 11 PHE HA 4.50 (# 222:20 Unique) &rst ixpk= 222, iat= 150, 152, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 12 LEU HN 12 LEU HA 4.50 (# 223:20 Unique) &rst ixpk= 223, iat= 170, 172, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 13 PHE HN 13 PHE HA 6.00 (# 224:20 Unique) &rst ixpk= 224, iat= 189, 191, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 20-2:225 15 GLY HA+ 4.50 (# 225:20 Single Ambig) &rst ixpk= 225, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 221,1294, igr2= 223, 224, &end # # 0 AMB 20-2:226 15 GLY HA- 3.50 (# 226:20 Single Ambig) &rst ixpk= 226, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 221,1294, igr2= 223, 224, &end # # 16 SER HN 16 SER HA 4.50 (# 227:20 Unique) &rst ixpk= 227, iat= 228, 230, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 17 MET HN 17 MET HA 3.50 (# 228:20 Unique) &rst ixpk= 228, iat= 239, 241, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:229 0 AMB 20-1:229 3.50 (# 229:20 Double Ambig) &rst ixpk= 229, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1= 269,2450, 300, 301,2470, igr2= 271,2394, &end # # 22 ASP HN 22 ASP HA 3.50 (# 230:20 Unique) &rst ixpk= 230, iat= 319, 321, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:231 0 AMB 20-1:231 3.50 (# 231:20 Double Ambig) &rst ixpk= 231, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1095, 331, igr2=1075, 333, &end # # 0 AMB 20-2:232 24 PHE HA 3.50 (# 232:20 Single Ambig) &rst ixpk= 232, iat= -1, 348, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 346, 366, &end # # 25 GLN HN 25 GLN HA 3.50 (# 233:20 Unique) &rst ixpk= 233, iat= 366, 368, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:234 26 LYS HA 3.50 (# 234:20 Single Ambig) &rst ixpk= 234, iat= -1, 385, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 383, 405, &end # # 27 ILE HN 27 ILE HA 3.50 (# 235:20 Unique) &rst ixpk= 235, iat= 405, 407, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:236 28 LEU HA 3.50 (# 236:20 Single Ambig) &rst ixpk= 236, iat= -1, 426, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 424, 475, &end # # 29 ASP HN 29 ASP HA 3.50 (# 237:20 Unique) &rst ixpk= 237, iat= 443, 445, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:238 30 PHE HA 3.50 (# 238:20 Single Ambig) &rst ixpk= 238, iat= -1, 457, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 455, 528, &end # # 0 AMB 20-2:239 31 MET HA 3.50 (# 239:20 Single Ambig) &rst ixpk= 239, iat= -1, 477, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 475, 463, 471, 544, &end # # 32 LYS HN 32 LYS HA 3.50 (# 240:20 Unique) &rst ixpk= 240, iat= 494, 496, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:241 33 ASP HA 3.50 (# 241:20 Single Ambig) &rst ixpk= 241, iat= -1, 518, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 516, 585, &end # # 34 VAL HN 34 VAL HA 3.50 (# 242:20 Unique) &rst ixpk= 242, iat= 528, 530, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 35 MET HN 35 MET HA 3.50 (# 243:20 Unique) &rst ixpk= 243, iat= 544, 546, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 36 LYS HN 36 LYS HA 3.50 (# 244:20 Unique) &rst ixpk= 244, iat= 563, 565, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 37 LYS HN 37 LYS HA 3.50 (# 245:20 Unique) &rst ixpk= 245, iat= 585, 587, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 39 SER HN 39 SER HA 3.50 (# 247:20 Unique) &rst ixpk= 247, iat= 626, 628, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 40 ASN HN 40 ASN HA 4.50 (# 248:20 Unique) &rst ixpk= 248, iat= 637, 639, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 43 TYR HN 43 TYR HA 4.50 (# 250:20 Unique) &rst ixpk= 250, iat= 676, 678, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 44 GLN HN 44 GLN HA 4.50 (# 251:20 Unique) &rst ixpk= 251, iat= 697, 699, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 45 PHE HN 45 PHE HA 4.50 (# 252:20 Preassigned) &rst ixpk= 252, iat= 714, 716, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 46 ALA HN 46 ALA HA 4.50 (# 253:20 Unique) &rst ixpk= 253, iat= 734, 736, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 47 ALA HN 47 ALA HA 3.50 (# 254:20 Unique) &rst ixpk= 254, iat= 744, 746, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 48 VAL HN 48 VAL HA 4.50 (# 255:20 Unique) &rst ixpk= 255, iat= 754, 756, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:256 50 PHE HA 4.50 (# 256:20 Single Ambig) &rst ixpk= 256, iat= -1, 789, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 787, 832, &end # # 0 AMB 20-2:257 51 SER HA 3.50 (# 257:20 Single Ambig) &rst ixpk= 257, iat= -1, 809, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 807, 221, &end # # 52 THR HN 52 THR HA 4.50 (# 258:20 Unique) &rst ixpk= 258, iat= 818, 820, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 53 SER HN 53 SER HA 3.50 (# 259:20 Unique) &rst ixpk= 259, iat= 832, 834, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 54 TYR HN 54 TYR HA 4.50 (# 260:20 Unique) &rst ixpk= 260, iat= 843, 845, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:261 0 AMB 20-1:261 3.50 (# 261:20 Double Ambig) &rst ixpk= 261, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 864, 239, 665, igr2= 866,1334, 699, &end # # 0 AMB 20-2:262 56 THR HA 3.50 (# 262:20 Single Ambig) &rst ixpk= 262, iat= -1, 888, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 900, 886, &end # # 57 GLU HN 57 GLU HA 3.50 (# 263:20 Preassigned) &rst ixpk= 263, iat= 900, 902, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:264 58 PHE HA 3.50 (# 264:20 Single Ambig) &rst ixpk= 264, iat= -1, 917, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 915, 744, &end # # 59 ASP HN 59 ASP HA 4.50 (# 265:20 Unique) &rst ixpk= 265, iat= 935, 937, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 62 ASP HN 62 ASP HA 3.50 (# 266:20 Unique) &rst ixpk= 266, iat= 978, 980, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 63 TYR HN 63 TYR HA 3.50 (# 267:20 Unique) &rst ixpk= 267, iat= 990, 992, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 64 VAL HN 64 VAL HA 3.50 (# 268:20 Unique) &rst ixpk= 268, iat=1011,1013, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 65 LYS HN 65 LYS HA 3.50 (# 269:20 Unique) &rst ixpk= 269, iat=1027,1029, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 66 TRP HN 66 TRP HA 3.50 (# 270:20 Unique) &rst ixpk= 270, iat=1049,1051, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 67 LYS HN 67 LYS HA 3.50 (# 271:20 Unique) &rst ixpk= 271, iat=1073,1075, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 68 ASP HN 68 ASP HA 3.50 (# 272:20 Unique) &rst ixpk= 272, iat=1095,1097, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 71 ALA HN 71 ALA HA 3.50 (# 273:20 Unique) &rst ixpk= 273, iat=1133,1135, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 72 LEU HN 72 LEU HA 3.50 (# 274:20 Unique) &rst ixpk= 274, iat=1143,1145, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:275 73 LEU HA 3.50 (# 275:20 Single Ambig) &rst ixpk= 275, iat= -1,1164, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1162,1181,1220, &end # # 0 AMB 20-2:276 74 LYS HA 3.50 (# 276:20 Single Ambig) &rst ixpk= 276, iat= -1,1183, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1181,1220, &end # # 0 AMB 20-2:278 76 VAL HA 3.50 (# 278:20 Single Ambig) &rst ixpk= 278, iat= -1,1222, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1220, 201, &end # # 0 AMB 20-2:279 0 AMB 20-1:279 3.50 (# 279:20 Double Ambig) &rst ixpk= 279, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1599,1236, igr2=1577,1238, &end # # 78 HIS HN 78 HIS HA 3.50 (# 280:20 Unique) &rst ixpk= 280, iat=1258,1260, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 79 MET HN 79 MET HA 3.50 (# 281:20 Unique) &rst ixpk= 281, iat=1275,1277, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 80 LEU HN 80 LEU HA 3.50 (# 282:20 Unique) &rst ixpk= 282, iat=1294,1296, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 81 LEU HN 81 LEU HA 4.50 (# 283:20 Unique) &rst ixpk= 283, iat=1313,1315, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 82 LEU HN 82 LEU HA 3.50 (# 284:20 Unique) &rst ixpk= 284, iat=1332,1334, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:285 0 AMB 20-1:285 3.50 (# 285:20 Double Ambig) &rst ixpk= 285, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1911,1365, igr2=1903,1367, &end # # 85 THR HN 85 THR HA 3.50 (# 286:20 Unique) &rst ixpk= 286, iat=1379,1381, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 86 PHE HN 86 PHE HA 3.50 (# 287:20 Unique) &rst ixpk= 287, iat=1393,1395, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 87 GLY HN 87 GLY HA+ 3.50 (# 288:20 Unique) &rst ixpk= 288, iat=1413, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1415,1416, &end # # 87 GLY HN 87 GLY HA- 3.50 (# 289:20 Unique) &rst ixpk= 289, iat=1413, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1415,1416, &end # # 0 AMB 20-2:290 88 ALA HA 3.50 (# 290:20 Single Ambig) &rst ixpk= 290, iat= -1,1422, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1420,1430, &end # # 89 ILE HN 89 ILE HA 3.50 (# 291:20 Unique) &rst ixpk= 291, iat=1430,1432, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 90 ASN HN 90 ASN HA 3.50 (# 292:20 Unique) &rst ixpk= 292, iat=1449,1451, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:293 91 TYR HA 3.50 (# 293:20 Single Ambig) &rst ixpk= 293, iat= -1,1465, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1463,1484, &end # # 0 AMB 20-2:294 92 VAL HA 3.50 (# 294:20 Single Ambig) &rst ixpk= 294, iat= -1,1486, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1484,1500, &end # # 0 AMB 20-2:295 0 AMB 20-1:295 3.50 (# 295:20 Double Ambig) &rst ixpk= 295, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1500,2537, igr2=1502,2529, &end # # 94 THR HN 94 THR HA 3.50 (# 296:20 Unique) &rst ixpk= 296, iat=1510,1512, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 95 GLU HN 95 GLU HA 3.50 (# 297:20 Unique) &rst ixpk= 297, iat=1524,1526, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:298 97 PHE HA 3.50 (# 298:20 Single Ambig) &rst ixpk= 298, iat= -1,1557, r1= 0.00, r2= 1.80, r3= 4.58, r4= 5.33, igr1=1555, 955, 963,1565,1569, &end # # 0 AMB 20-2:299 0 AMB 20-1:299 3.50 (# 299:20 Double Ambig) &rst ixpk= 299, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1575,1143, igr2=1577,1164, &end # # 100 GLU HN 100 GLU HA 4.50 (# 300:20 Unique) &rst ixpk= 300, iat=1614,1616, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 101 LEU HN 0 AMB 20-1:301 3.50 (# 301:20 Single Ambig) &rst ixpk= 301, iat=1629, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1631,1577, &end # # 102 GLY HN 102 GLY HA+ 3.50 (# 302:20 Unique) &rst ixpk= 302, iat=1648, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1650,1651, &end # # 102 GLY HN 102 GLY HA- 3.50 (# 303:20 Unique) &rst ixpk= 303, iat=1648, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1650,1651, &end # # 103 ALA HN 103 ALA HA 3.50 (# 304:20 Unique) &rst ixpk= 304, iat=1655,1657, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 104 ARG HN 104 ARG HA 4.50 (# 305:20 Unique) &rst ixpk= 305, iat=1665,1667, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 106 ASP HN 106 ASP HA 3.50 (# 306:20 Unique) &rst ixpk= 306, iat=1703,1705, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 107 ALA HN 107 ALA HA 3.50 (# 307:20 Unique) &rst ixpk= 307, iat=1715,1717, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 108 THR HN 108 THR HA 3.50 (# 308:20 Unique) &rst ixpk= 308, iat=1725,1727, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:310 0 AMB 20-1:310 3.50 (# 310:20 Double Ambig) &rst ixpk= 310, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1761,1969,1988, igr2=1763,1971, &end # # 0 AMB 20-2:311 111 LEU HA 4.50 (# 311:20 Single Ambig) &rst ixpk= 311, iat= -1,1779, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1777, 170, &end # # 0 AMB 20-2:312 112 ILE HA 3.50 (# 312:20 Single Ambig) &rst ixpk= 312, iat= -1,1798, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1796,2137, &end # # 113 ILE HN 113 ILE HA 6.00 (# 313:20 Unique) &rst ixpk= 313, iat=1815,1817, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 114 ILE HN 114 ILE HA 4.50 (# 314:20 Unique) &rst ixpk= 314, iat=1834,1836, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 116 ASP HN 116 ASP HA 4.50 (# 315:20 Unique) &rst ixpk= 315, iat=1867,1869, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 117 GLY HN 117 GLY HA+ 3.50 (# 316:20 Unique) &rst ixpk= 316, iat=1879, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1881,1882, &end # # 0 AMB 20-2:317 0 AMB 20-1:317 4.50 (# 317:20 Double Ambig) &rst ixpk= 317, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1879,1374,1375, igr2=1881,1882,1415,1416, &end # # 118 GLU HN 118 GLU HA 3.50 (# 318:20 Unique) &rst ixpk= 318, iat=1886,1888, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:319 0 AMB 20-1:319 3.50 (# 319:20 Double Ambig) &rst ixpk= 319, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1379,1901, igr2=1903,1367, &end # # 120 THR HN 120 THR HA 3.50 (# 320:20 Unique) &rst ixpk= 320, iat=1911,1913, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 121 ASP HN 121 ASP HA 3.50 (# 321:20 Unique) &rst ixpk= 321, iat=1925,1927, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 122 SER HN 122 SER HA 3.50 (# 322:20 Unique) &rst ixpk= 322, iat=1937,1939, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 123 GLY HN 123 GLY HA+ 4.50 (# 323:20 Unique) &rst ixpk= 323, iat=1948, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1950,1951, &end # # 123 GLY HN 123 GLY HA- 3.50 (# 324:20 Unique) &rst ixpk= 324, iat=1948, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1950,1951, &end # # 124 ASN HN 124 ASN HA 4.50 (# 325:20 Unique) &rst ixpk= 325, iat=1955,1957, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:326 0 AMB 20-1:326 3.50 (# 326:20 Double Ambig) &rst ixpk= 326, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1969,2000, 134, igr2=1971,1763, &end # # 0 AMB 20-2:327 0 AMB 20-1:327 3.50 (# 327:20 Double Ambig) &rst ixpk= 327, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1988,2814,1969, igr2=1990,2763, &end # # 127 ALA HN 127 ALA HA 3.50 (# 328:20 Unique) &rst ixpk= 328, iat=2000,2002, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 128 ALA HN 128 ALA HA 3.50 (# 329:20 Unique) &rst ixpk= 329, iat=2010,2012, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 129 LYS HN 129 LYS HA 3.50 (# 330:20 Unique) &rst ixpk= 330, iat=2020,2022, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:331 0 AMB 20-1:331 3.50 (# 331:20 Double Ambig) &rst ixpk= 331, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1258,2042, igr2=1238,2044, &end # # 131 ILE HN 131 ILE HA 3.50 (# 332:20 Unique) &rst ixpk= 332, iat=2054,2056, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:333 0 AMB 20-1:333 3.50 (# 333:20 Double Ambig) &rst ixpk= 333, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1= 235,2073,1294, igr2= 262, 263,2075, 811, 812, &end # # 0 AMB 20-2:334 133 ARG HA 3.50 (# 334:20 Single Ambig) &rst ixpk= 334, iat= -1,2094, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2116,2092, &end # # 134 TYR HN 134 TYR HA 4.50 (# 335:20 Unique) &rst ixpk= 335, iat=2116,2118, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:336 135 ILE HA 4.50 (# 336:20 Single Ambig) &rst ixpk= 336, iat= -1,2139, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1815,2137, &end # # 0 AMB 20-2:337 0 AMB 20-1:337 3.50 (# 337:20 Double Ambig) &rst ixpk= 337, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 900,2156, igr2= 756,2158, &end # # 137 GLY HN 137 GLY HA+ 4.50 (# 338:20 Unique) &rst ixpk= 338, iat=2175, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2177,2178, &end # # 137 GLY HN 137 GLY HA- 3.50 (# 339:20 Unique) &rst ixpk= 339, iat=2175, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2177,2178, &end # # 138 ILE HN 138 ILE HA 3.50 (# 340:20 Unique) &rst ixpk= 340, iat=2182,2184, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:341 0 AMB 20-1:341 3.50 (# 341:20 Double Ambig) &rst ixpk= 341, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=2201, 967, igr2=2203,2204,1650,1651, &end # # 140 LYS HN 140 LYS HA 3.50 (# 342:20 Unique) &rst ixpk= 342, iat=2208,2210, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 141 HIS HN 141 HIS HA 3.50 (# 343:20 Unique) &rst ixpk= 343, iat=2230,2232, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:344 142 PHE HA 3.50 (# 344:20 Single Ambig) &rst ixpk= 344, iat= -1,2249, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2247,2346, &end # # 0 AMB 20-2:345 0 AMB 20-1:345 3.50 (# 345:20 Double Ambig) &rst ixpk= 345, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2267,1458,1459,2921, igr2=2269,1451,2850, &end # # 144 THR HN 144 THR HA 3.50 (# 346:20 Unique) &rst ixpk= 346, iat=2284,2286, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 146 GLU HN 146 GLU HA 3.50 (# 347:20 Unique) &rst ixpk= 347, iat=2320,2322, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:348 147 SER HA 3.50 (# 348:20 Single Ambig) &rst ixpk= 348, iat= -1,2337, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2335,2363, &end # # 0 AMB 20-2:349 0 AMB 20-1:349 3.50 (# 349:20 Double Ambig) &rst ixpk= 349, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2346,2943, igr2=2348,2923, &end # # 149 GLU HN 149 GLU HA 3.50 (# 350:20 Unique) &rst ixpk= 350, iat=2363,2365, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 151 LEU HN 151 LEU HA 3.50 (# 351:20 Unique) &rst ixpk= 351, iat=2392,2394, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:352 0 AMB 20-1:352 3.50 (# 352:20 Double Ambig) &rst ixpk= 352, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2358,2359,2411, igr2=2269,2413, &end # # 153 LYS HN 153 LYS HA 3.50 (# 353:20 Unique) &rst ixpk= 353, iat=2428,2430, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:354 0 AMB 20-1:354 3.50 (# 354:20 Double Ambig) &rst ixpk= 354, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=2470, 87, 709, 710, igr2=2472,1717, &end # # 159 ALA HN 159 ALA HA 4.50 (# 355:20 Unique) &rst ixpk= 355, iat=2527,2529, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 160 SER HN 160 SER HA 3.50 (# 356:20 Unique) &rst ixpk= 356, iat=2537,2539, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:357 0 AMB 20-1:357 3.50 (# 357:20 Double Ambig) &rst ixpk= 357, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.10, r4= 6.85, igr1=2783,2921,2548,2983,2761,2742,2378, igr2=2722,2923,2550,2348, &end # # 165 ILE HN 165 ILE HA 4.50 (# 359:20 Unique) &rst ixpk= 359, iat=2621,2623, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:360 0 AMB 20-1:360 4.50 (# 360:20 Double Ambig) &rst ixpk= 360, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2671, 955, 963, 925, 929,2720, igr2=2642, 937, &end # # 0 AMB 20-2:361 0 AMB 20-1:361 3.50 (# 361:20 Double Ambig) &rst ixpk= 361, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 288,2659, igr2= 271,2661, &end # # 170 GLU HN 170 GLU HA 4.50 (# 363:20 Unique) &rst ixpk= 363, iat=2705,2707, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 171 LYS HN 171 LYS HA 3.50 (# 364:20 Unique) &rst ixpk= 364, iat=2720,2722, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:365 172 LEU HA 3.50 (# 365:20 Single Ambig) &rst ixpk= 365, iat= -1,2744, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2742,2761,2783, &end # # 0 AMB 20-2:366 173 LYS HA 3.50 (# 366:20 Single Ambig) &rst ixpk= 366, iat= -1,2763, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2761,2783,2795, &end # # 174 ASP HN 174 ASP HA 3.50 (# 367:20 Unique) &rst ixpk= 367, iat=2783,2785, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 176 PHE HN 176 PHE HA 4.50 (# 368:20 Unique) &rst ixpk= 368, iat=2814,2816, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:369 177 THR HA 3.50 (# 369:20 Single Ambig) &rst ixpk= 369, iat= -1,2836, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2834,2863, &end # # 0 AMB 20-2:370 0 AMB 20-1:370 3.50 (# 370:20 Double Ambig) &rst ixpk= 370, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=2848, 300, 301,2279,2280,2428, igr2=2850, 260,2269,2413, &end # # 179 LEU HN 179 LEU HA 3.50 (# 371:20 Unique) &rst ixpk= 371, iat=2863,2865, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:372 186 ILE HA 3.50 (# 372:20 Single Ambig) &rst ixpk= 372, iat= -1,3001, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2999,3033, &end # # 0 AMB 20-2:373 0 AMB 20-1:373 3.50 (# 373:20 Double Ambig) &rst ixpk= 373, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=3018,2358,2359, igr2=3020,2348, &end # # 0 AMB 20-2:374 0 AMB 20-1:374 3.50 (# 374:20 Double Ambig) &rst ixpk= 374, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=3033,1458,1459, igr2=3035,3036,1415,1416, &end # # 3 SER QB 3 SER HA 3.50 (# 375:20 Preassigned) &rst ixpk= 375, iat= -1, 35, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 37, 38, &end # # 7 VAL HB 7 VAL HA 3.50 (# 379:20 Unique) &rst ixpk= 379, iat= 91, 89, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:381 9 LEU HA 4.50 (# 381:20 Single Ambig) &rst ixpk= 381, iat= -1, 117, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 120,1806,1807, &end # # 9 LEU HB2 9 LEU HA 3.50 (# 382:20 Unique) &rst ixpk= 382, iat= 119, 117, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 10 VAL HB 10 VAL HA 4.50 (# 383:20 Unique) &rst ixpk= 383, iat= 138, 136, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 11 PHE QB 11 PHE HA 3.50 (# 384:20 Unique) &rst ixpk= 384, iat= -1, 152, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 154, 155, &end # # 12 LEU HB3 12 LEU HA 4.50 (# 385:20 Unique) &rst ixpk= 385, iat= 175, 172, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 12 LEU HB2 12 LEU HA 3.50 (# 386:20 Unique) &rst ixpk= 386, iat= 174, 172, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:387 13 PHE HA 3.50 (# 387:20 Single Ambig) &rst ixpk= 387, iat= -1, 191, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 193, 194, 193, 194, &end # # 0 AMB 20-2:388 13 PHE HA 3.50 (# 388:20 Single Ambig) &rst ixpk= 388, iat= -1, 191, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 193, 194, 193, 194, &end # # 0 AMB 20-2:389 0 AMB 20-1:389 3.50 (# 389:20 Double Ambig) &rst ixpk= 389, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 232, 233,2203,2204, igr2= 230,2269, &end # # 0 AMB 20-2:390 17 MET HA 3.50 (# 390:20 Single Ambig) &rst ixpk= 390, iat= -1, 241, r1= 0.00, r2= 1.80, r3= 4.58, r4= 5.33, igr1= 243, 244, 252, 253, 254, &end # # 17 MET HB- 17 MET HA 3.50 (# 391:20 Unique) &rst ixpk= 391, iat= -1, 241, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 243, 244, &end # # 18 SER HB- 18 SER HA 3.50 (# 392:20 Unique) &rst ixpk= 392, iat= -1, 260, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 262, 263, &end # # 0 AMB 20-2:393 0 AMB 20-1:393 3.50 (# 393:20 Double Ambig) &rst ixpk= 393, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 273, 274,2147,2148, igr2= 271,2394, &end # # 21 PRO HB3 21 PRO HA 3.50 (# 394:20 Unique) &rst ixpk= 394, iat= 313, 315, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:395 21 PRO HA 3.50 (# 395:20 Single Ambig) &rst ixpk= 395, iat= -1, 315, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 312,1262, &end # # 0 AMB 20-2:396 0 AMB 20-1:396 2.70 (# 396:20 Double Ambig) &rst ixpk= 396, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.09, r4= 4.84, igr1= 323, 324, 323, 324,1893,1894, igr2= 321,1888, &end # # 0 AMB 20-2:397 23 GLU HA 3.50 (# 397:20 Single Ambig) &rst ixpk= 397, iat= -1, 333, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 335, 336, 338, 339, &end # # 23 GLU HB- 23 GLU HA 3.50 (# 398:20 Unique) &rst ixpk= 398, iat= -1, 333, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 335, 336, &end # # 24 PHE HB3 24 PHE HA 3.50 (# 399:20 Unique) &rst ixpk= 399, iat= 351, 348, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 24 PHE HB2 24 PHE HA 3.50 (# 400:20 Unique) &rst ixpk= 400, iat= 350, 348, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:401 25 GLN HA 3.50 (# 401:20 Single Ambig) &rst ixpk= 401, iat= -1, 368, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 370, 371, 370, 371, &end # # 0 AMB 20-2:402 26 LYS HA 3.50 (# 402:20 Single Ambig) &rst ixpk= 402, iat= -1, 385, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 387, 388, 387, 388, &end # # 26 LYS HB- 26 LYS HA 3.50 (# 403:20 Unique) &rst ixpk= 403, iat= -1, 385, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 387, 388, &end # # 27 ILE HB 27 ILE HA 3.50 (# 404:20 Unique) &rst ixpk= 404, iat= 409, 407, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 28 LEU HB+ 28 LEU HA 3.50 (# 405:20 Unique) &rst ixpk= 405, iat= -1, 426, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 428, 429, &end # # 0 AMB 20-2:406 28 LEU HA 3.50 (# 406:20 Single Ambig) &rst ixpk= 406, iat= -1, 426, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1= 428, 429,1171,1172,1173,1175,1176,1177, 482, 483, &end # # 0 AMB 20-2:407 0 AMB 20-1:407 2.70 (# 407:20 Double Ambig) &rst ixpk= 407, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.29, r4= 5.04, igr1=1125,1126, 447, 448, 447, 448, 507, 508, igr2=1123, 445, &end # # 0 AMB 20-2:408 30 PHE HA 3.50 (# 408:20 Single Ambig) &rst ixpk= 408, iat= -1, 457, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 459, 460,2818,2819, &end # # 0 AMB 20-2:409 31 MET HA 3.50 (# 409:20 Single Ambig) &rst ixpk= 409, iat= -1, 477, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 479, 480, 532, &end # # 31 MET HB- 31 MET HA 3.50 (# 410:20 Unique) &rst ixpk= 410, iat= -1, 477, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 479, 480, &end # # 0 AMB 20-2:411 32 LYS HA 3.50 (# 411:20 Single Ambig) &rst ixpk= 411, iat= -1, 496, r1= 0.00, r2= 1.80, r3= 4.58, r4= 5.33, igr1= 498, 499, 548,1111,1112, &end # # 0 AMB 20-2:412 32 LYS HA 3.50 (# 412:20 Single Ambig) &rst ixpk= 412, iat= -1, 496, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 498, 499, 501, 502, 504, 505, &end # # 33 ASP QB 33 ASP HA 3.50 (# 413:20 Unique) &rst ixpk= 413, iat= -1, 518, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 520, 521, &end # # 33 ASP QB 33 ASP HA 3.50 (# 414:20 Unique) &rst ixpk= 414, iat= -1, 518, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 520, 521, &end # # 0 AMB 20-2:415 0 AMB 20-1:415 3.50 (# 415:20 Double Ambig) &rst ixpk= 415, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 532, 614,1434, igr2= 530,1381, &end # # 0 AMB 20-2:416 35 MET HA 3.50 (# 416:20 Single Ambig) &rst ixpk= 416, iat= -1, 546, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 548,1111,1112, &end # # 0 AMB 20-2:417 35 MET HA 3.50 (# 417:20 Single Ambig) &rst ixpk= 417, iat= -1, 546, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 549, 611, 612, &end # # 0 AMB 20-2:418 36 LYS HA 2.70 (# 418:20 Single Ambig) &rst ixpk= 418, iat= -1, 565, r1= 0.00, r2= 1.80, r3= 3.40, r4= 4.15, igr1= 567, 568,1111,1112, &end # # 37 LYS HB+ 37 LYS HA 3.50 (# 419:20 Unique) &rst ixpk= 419, iat= -1, 587, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 589, 590, &end # # 0 AMB 20-2:420 0 AMB 20-1:420 3.50 (# 420:20 Double Ambig) &rst ixpk= 420, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2215,2216, 589, 590, 589, 590, igr2=2210, 587, &end # # 39 SER QB 39 SER HA 3.50 (# 421:20 Unique) &rst ixpk= 421, iat= -1, 628, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 630, 631, &end # # 40 ASN QB 40 ASN HA 3.50 (# 422:20 Unique) &rst ixpk= 422, iat= -1, 639, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 641, 642, &end # # 43 TYR HB2 43 TYR HA 3.50 (# 426:20 Unique) &rst ixpk= 426, iat= 680, 678, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 43 TYR HB3 43 TYR HA 3.50 (# 427:20 Unique) &rst ixpk= 427, iat= 681, 678, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:428 44 GLN HA 3.50 (# 428:20 Single Ambig) &rst ixpk= 428, iat= -1, 699, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 701, 702, 701, 702, &end # # 45 PHE HB3 45 PHE HA 3.50 (# 429:20 Preassigned) &rst ixpk= 429, iat= 719, 716, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:430 45 PHE HA 3.50 (# 430:20 Preassigned) &rst ixpk= 430, iat= -1, 716, r1= 0.00, r2= 1.80, r3= 4.84, r4= 5.59, igr1= 718, 701, 702, 704, 705, 551, 552, &end # # 0 AMB 20-2:431 0 AMB 20-1:431 3.50 (# 431:20 Double Ambig) &rst ixpk= 431, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.60, r4= 7.35, igr1= 738, 739, 740,1152,1153,1154,1156,1157,1158, igr2= 736,1108,1109,1108,1109, &end # # 47 ALA MB 47 ALA HA 3.50 (# 432:20 Unique) &rst ixpk= 432, iat= -1, 746, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 748, 749, 750, &end # # 48 VAL HB 48 VAL HA 3.50 (# 433:20 Unique) &rst ixpk= 433, iat= 758, 756, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 49 GLN QB 49 GLN HA 3.50 (# 434:20 Unique) &rst ixpk= 434, iat= -1, 772, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 774, 775, &end # # 0 AMB 20-2:435 49 GLN HA 4.50 (# 435:20 Single Ambig) &rst ixpk= 435, iat= -1, 772, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1288,1289,1290,1279, &end # # 50 PHE HB2 50 PHE HA 3.50 (# 436:20 Unique) &rst ixpk= 436, iat= 791, 789, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 50 PHE HB3 50 PHE HA 3.50 (# 437:20 Unique) &rst ixpk= 437, iat= 792, 789, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 51 SER HB+ 51 SER HA 3.50 (# 438:20 Unique) &rst ixpk= 438, iat= -1, 809, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 811, 812, &end # # 51 SER HB- 51 SER HA 3.50 (# 439:20 Unique) &rst ixpk= 439, iat= -1, 809, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 811, 812, &end # # 52 THR HB 52 THR HA 4.50 (# 440:20 Unique) &rst ixpk= 440, iat= 822, 820, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 54 TYR HB+ 54 TYR HA 3.50 (# 441:20 Unique) &rst ixpk= 441, iat= -1, 845, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 847, 848, &end # # 54 TYR HB- 54 TYR HA 3.50 (# 442:20 Unique) &rst ixpk= 442, iat= -1, 845, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 847, 848, &end # # 0 AMB 20-2:443 0 AMB 20-1:443 3.50 (# 443:20 Double Ambig) &rst ixpk= 443, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 868,1917,1918,1919, igr2= 866,1334, &end # # 57 GLU HB3 57 GLU HA 3.50 (# 444:20 Unique) &rst ixpk= 444, iat= 905, 902, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:445 0 AMB 20-1:445 3.50 (# 445:20 Preassigned) &rst ixpk= 445, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1= 904, 874, 875,2603,2604, 869,2609,2610, igr2= 902,2623, &end # # 0 AMB 20-2:446 58 PHE HA 3.50 (# 446:20 Single Ambig) &rst ixpk= 446, iat= -1, 917, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 919, 920, 982, &end # # 58 PHE HB- 58 PHE HA 3.50 (# 447:20 Unique) &rst ixpk= 447, iat= -1, 917, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 919, 920, &end # # 59 ASP HB+ 59 ASP HA 3.50 (# 448:20 Unique) &rst ixpk= 448, iat= -1, 937, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 939, 940, &end # # 59 ASP HB- 59 ASP HA 3.50 (# 449:20 Unique) &rst ixpk= 449, iat= -1, 937, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 939, 940, &end # # 0 AMB 20-2:450 60 PHE HA 3.50 (# 450:20 Single Ambig) &rst ixpk= 450, iat= -1, 949, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 951, 952, 951, 952, &end # # 0 AMB 20-2:451 60 PHE HA 3.50 (# 451:20 Single Ambig) &rst ixpk= 451, iat= -1, 949, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 951, 952, 951, 952, &end # # 0 AMB 20-2:452 0 AMB 20-1:452 3.50 (# 452:20 Double Ambig) &rst ixpk= 452, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 971, 972,2339,2340, igr2= 969,2337, &end # # 0 AMB 20-2:453 62 ASP HA 3.50 (# 453:20 Single Ambig) &rst ixpk= 453, iat= -1, 980, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 982, 919, 920, &end # # 62 ASP HB3 62 ASP HA 3.50 (# 454:20 Unique) &rst ixpk= 454, iat= 983, 980, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:455 0 AMB 20-1:455 3.50 (# 455:20 Double Ambig) &rst ixpk= 455, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1= 994, 995,3035,3036, 68, 69, igr2= 992,2985, 669, 670, &end # # 0 AMB 20-2:456 64 VAL HA 3.50 (# 456:20 Single Ambig) &rst ixpk= 456, iat= -1,1013, r1= 0.00, r2= 1.80, r3= 4.58, r4= 5.33, igr1=1015, 704, 705, 701, 702, &end # # 65 LYS HB+ 65 LYS HA 3.50 (# 457:20 Unique) &rst ixpk= 457, iat= -1,1029, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1031,1032, &end # # 0 AMB 20-2:458 0 AMB 20-1:458 3.50 (# 458:20 Double Ambig) &rst ixpk= 458, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1185,1186,1031,1032, igr2=1183,1029, &end # # 66 TRP HB3 66 TRP HA 3.50 (# 459:20 Preassigned) &rst ixpk= 459, iat=1054,1051, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:461 0 AMB 20-1:461 3.50 (# 461:20 Double Ambig) &rst ixpk= 461, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1077,1078, 387, 388, 387, 388, igr2=1075, 333, &end # # 68 ASP QB 68 ASP HA 3.50 (# 462:20 Unique) &rst ixpk= 462, iat= -1,1097, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1099,1100, &end # # 69 PRO HB2 69 PRO HA 3.50 (# 463:20 Unique) &rst ixpk= 463, iat=1114,1117, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:464 69 PRO HA 3.50 (# 464:20 Single Ambig) &rst ixpk= 464, iat= -1,1117, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1115, 557, 558, 559, &end # # 70 ASP HB- 70 ASP HA 3.50 (# 465:20 Unique) &rst ixpk= 465, iat= -1,1123, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1125,1126, &end # # 71 ALA MB 71 ALA HA 2.70 (# 466:20 Unique) &rst ixpk= 466, iat= -1,1135, r1= 0.00, r2= 1.80, r3= 3.24, r4= 3.99, igr1=1137,1138,1139, &end # # 0 AMB 20-2:467 72 LEU HA 3.50 (# 467:20 Single Ambig) &rst ixpk= 467, iat= -1,1145, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1147,1188,1189, &end # # 72 LEU HB3 72 LEU HA 3.50 (# 468:20 Unique) &rst ixpk= 468, iat=1148,1145, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:469 0 AMB 20-1:469 3.50 (# 469:20 Double Ambig) &rst ixpk= 469, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1582,1583,1243,1244,1243,1244,1579,1580,1167,1169, igr2=1577,1238,1164, &end # # 0 AMB 20-2:470 0 AMB 20-1:470 3.50 (# 470:20 Double Ambig) &rst ixpk= 470, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1185,1186,1031,1032, igr2=1183,1029, &end # # 76 VAL HB 76 VAL HA 3.50 (# 473:20 Preassigned) &rst ixpk= 473, iat=1224,1222, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:474 0 AMB 20-1:474 2.70 (# 474:20 Double Ambig) &rst ixpk= 474, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.48, r4= 5.23, igr1=1240,1241,1246,1247,1669,1670,1166, igr2=1238,1667,1164, &end # # 78 HIS HB3 78 HIS HA 3.50 (# 475:20 Unique) &rst ixpk= 475, iat=1263,1260, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 78 HIS HB2 78 HIS HA 3.50 (# 476:20 Unique) &rst ixpk= 476, iat=1262,1260, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:477 79 MET HA 3.50 (# 477:20 Single Ambig) &rst ixpk= 477, iat= -1,1277, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1280,1279, &end # # 0 AMB 20-2:478 79 MET HA 3.50 (# 478:20 Single Ambig) &rst ixpk= 478, iat= -1,1277, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1280,1279, &end # # 80 LEU QB 80 LEU HA 3.50 (# 479:20 Unique) &rst ixpk= 479, iat= -1,1296, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1298,1299, &end # # 81 LEU HB3 81 LEU HA 3.50 (# 480:20 Unique) &rst ixpk= 480, iat=1318,1315, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:481 81 LEU HA 3.50 (# 481:20 Single Ambig) &rst ixpk= 481, iat= -1,1315, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1317,1320,1339, &end # # 82 LEU HB+ 82 LEU HA 3.50 (# 482:20 Unique) &rst ixpk= 482, iat= -1,1334, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1336,1337, &end # # 0 AMB 20-2:483 0 AMB 20-1:483 3.50 (# 483:20 Double Ambig) &rst ixpk= 483, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1336,1337,1339, 869, igr2=1334, 866, &end # # 0 AMB 20-2:484 0 AMB 20-1:484 3.50 (# 484:20 Double Ambig) &rst ixpk= 484, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1369,1383, igr2=1367,1903, &end # # 0 AMB 20-2:485 84 ASN HA 3.50 (# 485:20 Single Ambig) &rst ixpk= 485, iat= -1,1367, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1370,1397, &end # # 0 AMB 20-2:486 0 AMB 20-1:486 3.50 (# 486:20 Double Ambig) &rst ixpk= 486, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1383,2818,2819, igr2=1381, 530, &end # # 86 PHE HB2 86 PHE HA 3.50 (# 487:20 Unique) &rst ixpk= 487, iat=1397,1395, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 86 PHE HB3 86 PHE HA 3.50 (# 488:20 Unique) &rst ixpk= 488, iat=1398,1395, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 88 ALA MB 88 ALA HA 3.50 (# 489:20 Unique) &rst ixpk= 489, iat= -1,1422, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1424,1425,1426, &end # # 0 AMB 20-2:490 89 ILE HA 3.50 (# 490:20 Single Ambig) &rst ixpk= 490, iat= -1,1432, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1434,1784, &end # # 0 AMB 20-2:491 0 AMB 20-1:491 3.50 (# 491:20 Double Ambig) &rst ixpk= 491, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1992,1993,1453,1454, igr2=1990,1451, &end # # 0 AMB 20-2:492 0 AMB 20-1:492 3.50 (# 492:20 Double Ambig) &rst ixpk= 492, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1992,1993,1453,1454, igr2=1990,1451, &end # # 0 AMB 20-2:493 0 AMB 20-1:493 3.50 (# 493:20 Double Ambig) &rst ixpk= 493, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 351,1468, igr2= 348,1465, &end # # 91 TYR HB2 91 TYR HA 3.50 (# 494:20 Unique) &rst ixpk= 494, iat=1467,1465, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 92 VAL HB 92 VAL HA 4.50 (# 495:20 Unique) &rst ixpk= 495, iat=1488,1486, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 94 THR HB 94 THR HA 3.50 (# 496:20 Unique) &rst ixpk= 496, iat=1514,1512, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:497 96 VAL HA 3.50 (# 497:20 Single Ambig) &rst ixpk= 497, iat= -1,1541, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1543,1579,1580, &end # # 97 PHE HB+ 97 PHE HA 3.50 (# 498:20 Unique) &rst ixpk= 498, iat= -1,1557, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1559,1560, &end # # 97 PHE HB- 97 PHE HA 3.50 (# 499:20 Unique) &rst ixpk= 499, iat= -1,1557, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1559,1560, &end # # 0 AMB 20-2:500 98 ARG HA 3.50 (# 500:20 Single Ambig) &rst ixpk= 500, iat= -1,1577, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1579,1580,1603,1604, &end # # 99 GLU QB 99 GLU HA 3.50 (# 502:20 Unique) &rst ixpk= 502, iat= -1,1601, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1603,1604, &end # # 0 AMB 20-2:503 100 GLU HA 2.70 (# 503:20 Single Ambig) &rst ixpk= 503, iat= -1,1616, r1= 0.00, r2= 1.80, r3= 3.40, r4= 4.15, igr1=1618,1619,1618,1619, &end # # 0 AMB 20-2:504 0 AMB 20-1:504 3.50 (# 504:20 Double Ambig) &rst ixpk= 504, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1=1634,1606,1607,1606,1607, igr2=1631,1577, &end # # 101 LEU HB2 0 AMB 20-1:505 3.50 (# 505:20 Single Ambig) &rst ixpk= 505, iat=1633, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1631,1577, &end # # 103 ALA MB 103 ALA HA 3.50 (# 506:20 Unique) &rst ixpk= 506, iat= -1,1657, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1659,1660,1661, &end # # 0 AMB 20-2:507 0 AMB 20-1:507 3.50 (# 507:20 Double Ambig) &rst ixpk= 507, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1669,1670, 614,2495, igr2=1667, 609,2493, &end # # 105 PRO HB3 105 PRO HA 3.50 (# 508:20 Unique) &rst ixpk= 508, iat=1697,1699, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:509 105 PRO HA 3.50 (# 509:20 Single Ambig) &rst ixpk= 509, iat= -1,1699, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1696,1693,1694, &end # # 106 ASP HB+ 106 ASP HA 3.50 (# 510:20 Unique) &rst ixpk= 510, iat= -1,1705, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1707,1708, &end # # 0 AMB 20-2:511 0 AMB 20-1:511 3.50 (# 511:20 Double Ambig) &rst ixpk= 511, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1707,1708,2567,2568, igr2=1705,2493, &end # # 0 AMB 20-2:512 0 AMB 20-1:512 3.50 (# 512:20 Double Ambig) &rst ixpk= 512, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1719,1720,1721,2143,2144,2145, igr2=1717,2472, &end # # 0 AMB 20-2:516 0 AMB 20-1:516 3.50 (# 516:20 Double Ambig) &rst ixpk= 516, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1765,2083,2084,1434, igr2=1763,1971, &end # # 0 AMB 20-2:517 111 LEU HA 3.50 (# 517:20 Single Ambig) &rst ixpk= 517, iat= -1,1779, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 138,1782, &end # # 111 LEU HB2 111 LEU HA 3.50 (# 518:20 Unique) &rst ixpk= 518, iat=1781,1779, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 112 ILE HB 112 ILE HA 6.00 (# 519:20 Unique) &rst ixpk= 519, iat=1800,1798, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 20-2:520 113 ILE HA 4.50 (# 520:20 Single Ambig) &rst ixpk= 520, iat= -1,1817, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=1825,1826,1819,1844,1845, &end # # 115 THR HB 115 THR HA 6.00 (# 521:20 Unique) &rst ixpk= 521, iat=1857,1855, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 116 ASP HB3 116 ASP HA 3.50 (# 522:20 Unique) &rst ixpk= 522, iat=1872,1869, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 116 ASP HB2 116 ASP HA 3.50 (# 523:20 Unique) &rst ixpk= 523, iat=1871,1869, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:524 0 AMB 20-1:524 2.70 (# 524:20 Double Ambig) &rst ixpk= 524, iat= -1,1888, r1= 0.00, r2= 1.80, r3= 3.24, r4= 3.99, igr1=1891,1893,1894, &end # # 0 AMB 20-2:525 0 AMB 20-1:525 3.50 (# 525:20 Double Ambig) &rst ixpk= 525, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1= 48, 49,2799,1890,2802, igr2= 46,2797,1888, &end # # 119 ALA MB 119 ALA HA 3.50 (# 526:20 Unique) &rst ixpk= 526, iat= -1,1903, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1905,1906,1907, &end # # 120 THR HB 120 THR HA 3.50 (# 527:20 Unique) &rst ixpk= 527, iat=1915,1913, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:528 121 ASP HA 2.70 (# 528:20 Single Ambig) &rst ixpk= 528, iat= -1,1927, r1= 0.00, r2= 1.80, r3= 3.40, r4= 4.15, igr1=1929,1930,1929,1930, &end # # 122 SER QB 122 SER HA 3.50 (# 530:20 Unique) &rst ixpk= 530, iat= -1,1939, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1941,1942, &end # # 124 ASN HB+ 124 ASN HA 3.50 (# 531:20 Unique) &rst ixpk= 531, iat= -1,1957, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1959,1960, &end # # 124 ASN HB- 124 ASN HA 3.50 (# 532:20 Unique) &rst ixpk= 532, iat= -1,1957, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1959,1960, &end # # 125 ILE HB 125 ILE HA 3.50 (# 533:20 Unique) &rst ixpk= 533, iat=1973,1971, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:534 0 AMB 20-1:534 2.70 (# 534:20 Double Ambig) &rst ixpk= 534, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.82, r4= 4.57, igr1=1992,1993,1453,1454, igr2=1990,1451, &end # # 127 ALA MB 127 ALA HA 2.70 (# 535:20 Unique) &rst ixpk= 535, iat= -1,2002, r1= 0.00, r2= 1.80, r3= 3.24, r4= 3.99, igr1=2004,2005,2006, &end # # 128 ALA MB 128 ALA HA 3.50 (# 536:20 Unique) &rst ixpk= 536, iat= -1,2012, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2014,2015,2016, &end # # 0 AMB 20-2:537 0 AMB 20-1:537 3.50 (# 537:20 Double Ambig) &rst ixpk= 537, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=2046,2047, 907, 908, igr2=2044,1164, &end # # 0 AMB 20-2:538 0 AMB 20-1:538 3.50 (# 538:20 Double Ambig) &rst ixpk= 538, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=2046,2047, 907, 908, igr2=2044,1164, &end # # 0 AMB 20-2:539 131 ILE HA 3.50 (# 539:20 Single Ambig) &rst ixpk= 539, iat= -1,2056, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2058,2083,2084, &end # # 0 AMB 20-2:540 0 AMB 20-1:540 3.50 (# 540:20 Double Ambig) &rst ixpk= 540, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.81, r4= 6.56, igr1=2077, 273, 274, 243, 244, 243, 244, igr2=2075, 262, 263, &end # # 0 AMB 20-2:541 133 ARG HA 3.50 (# 541:20 Single Ambig) &rst ixpk= 541, iat= -1,2094, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2097,1782,1825,1826, &end # # 0 AMB 20-2:542 133 ARG HA 3.50 (# 542:20 Single Ambig) &rst ixpk= 542, iat= -1,2094, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1784,2096, &end # # 134 TYR HB2 134 TYR HA 3.50 (# 543:20 Unique) &rst ixpk= 543, iat=2120,2118, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:544 0 AMB 20-1:544 3.50 (# 544:20 Double Ambig) &rst ixpk= 544, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2121,2234,2235, igr2=2118,2249, &end # # 0 AMB 20-2:545 135 ILE HA 3.50 (# 545:20 Single Ambig) &rst ixpk= 545, iat= -1,2139, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2141,1825,1826, &end # # 0 AMB 20-2:546 0 AMB 20-1:546 3.50 (# 546:20 Double Ambig) &rst ixpk= 546, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 758,2160, igr2= 756,2158, &end # # 0 AMB 20-2:547 0 AMB 20-1:547 2.70 (# 547:20 Double Ambig) &rst ixpk= 547, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.09, r4= 4.84, igr1=2218,2219,2212,2213,2771,2772, igr2=2210,2707, &end # # 141 HIS HB+ 141 HIS HA 3.50 (# 548:20 Unique) &rst ixpk= 548, iat= -1,2232, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2234,2235, &end # # 141 HIS HB- 141 HIS HA 3.50 (# 549:20 Unique) &rst ixpk= 549, iat= -1,2232, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2234,2235, &end # # 142 PHE HB3 142 PHE HA 3.50 (# 550:20 Unique) &rst ixpk= 550, iat=2252,2249, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:551 142 PHE HA 3.50 (# 551:20 Single Ambig) &rst ixpk= 551, iat= -1,2249, r1= 0.00, r2= 1.80, r3= 4.84, r4= 5.59, igr1=2251,2274,2275,2274,2275,2271,2272, &end # # 0 AMB 20-2:552 143 GLN HA 3.50 (# 552:20 Single Ambig) &rst ixpk= 552, iat= -1,2269, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2274,2275,2271,2272, &end # # 144 THR HB 144 THR HA 3.50 (# 553:20 Unique) &rst ixpk= 553, iat=2288,2286, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:554 145 LYS HA 3.50 (# 554:20 Single Ambig) &rst ixpk= 554, iat= -1,2300, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2350,2351,2302,2303, &end # # 0 AMB 20-2:555 145 LYS HA 3.50 (# 555:20 Single Ambig) &rst ixpk= 555, iat= -1,2300, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2308,2309,2302,2303, &end # # 0 AMB 20-2:556 146 GLU HA 2.70 (# 556:20 Single Ambig) &rst ixpk= 556, iat= -1,2322, r1= 0.00, r2= 1.80, r3= 3.64, r4= 4.39, igr1=2324,2325,2370,2371,2367,2368, &end # # 0 AMB 20-2:557 146 GLU HA 3.50 (# 557:20 Single Ambig) &rst ixpk= 557, iat= -1,2322, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2367,2368,2302,2303, &end # # 0 AMB 20-2:558 149 GLU HA 3.50 (# 558:20 Single Ambig) &rst ixpk= 558, iat= -1,2365, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2367,2368,2370,2371, &end # # 149 GLU HB- 149 GLU HA 3.50 (# 559:20 Unique) &rst ixpk= 559, iat= -1,2365, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2367,2368, &end # # 0 AMB 20-2:560 0 AMB 20-1:560 3.50 (# 560:20 Double Ambig) &rst ixpk= 560, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1=2396, 335, 336, 338, 339, igr2=2394, 271, &end # # 0 AMB 20-2:561 0 AMB 20-1:561 3.50 (# 561:20 Double Ambig) &rst ixpk= 561, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 276,2397, igr2= 271,2394, &end # # 152 HIS HB2 152 HIS HA 3.50 (# 562:20 Unique) &rst ixpk= 562, iat=2415,2413, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:563 152 HIS HA 3.50 (# 563:20 Single Ambig) &rst ixpk= 563, iat= -1,2413, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2416,2504,2505, &end # # 0 AMB 20-2:564 0 AMB 20-1:564 2.70 (# 564:20 Double Ambig) &rst ixpk= 564, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.70, r4= 5.45, igr1=2432,2433,1166, 504, 505, 570, 571, igr2=2430,1123, 518, 445, &end # # 0 AMB 20-2:565 0 AMB 20-1:565 2.70 (# 565:20 Double Ambig) &rst ixpk= 565, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.81, r4= 5.56, igr1= 498, 499,2432,2433, 504, 505, 501, 502, igr2= 445,2430, 518,1123, &end # # 154 PHE HB+ 154 PHE HA 3.50 (# 566:20 Unique) &rst ixpk= 566, iat= -1,2452, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2454,2455, &end # # 154 PHE HB- 154 PHE HA 3.50 (# 567:20 Unique) &rst ixpk= 567, iat= -1,2452, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2454,2455, &end # # 155 ALA MB 155 ALA HA 3.50 (# 568:20 Unique) &rst ixpk= 568, iat= -1,2472, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2474,2475,2476, &end # # 158 PRO HB3 158 PRO HA 3.50 (# 569:20 Unique) &rst ixpk= 569, iat=2521,2523, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 158 PRO HB2 158 PRO HA 3.50 (# 570:20 Unique) &rst ixpk= 570, iat=2520,2523, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:571 0 AMB 20-1:571 3.50 (# 571:20 Double Ambig) &rst ixpk= 571, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1=2531,2532,2533,2064,2065, igr2=2529,1502, &end # # 165 ILE HB 165 ILE HA 3.50 (# 574:20 Preassigned) &rst ixpk= 574, iat=2625,2623, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:575 166 LEU HA 3.50 (# 575:20 Single Ambig) &rst ixpk= 575, iat= -1,2642, r1= 0.00, r2= 1.80, r3= 4.58, r4= 5.33, igr1=2644,2645,2647,2606,2607, &end # # 0 AMB 20-2:576 166 LEU HA 3.50 (# 576:20 Single Ambig) &rst ixpk= 576, iat= -1,2642, r1= 0.00, r2= 1.80, r3= 4.58, r4= 5.33, igr1=2644,2645,2647,2606,2607, &end # # 0 AMB 20-2:577 0 AMB 20-1:577 2.70 (# 577:20 Double Ambig) &rst ixpk= 577, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.09, r4= 4.84, igr1=2663,2664,2663,2664,2454,2455, igr2=2661,2394, &end # # 169 PHE HB2 169 PHE HA 3.50 (# 579:20 Unique) &rst ixpk= 579, iat=2689,2687, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 169 PHE HB3 169 PHE HA 3.50 (# 580:20 Unique) &rst ixpk= 580, iat=2690,2687, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:581 0 AMB 20-1:581 2.70 (# 581:20 Double Ambig) &rst ixpk= 581, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.82, r4= 4.57, igr1=2709,2710, 370, 371, igr2=2707, 385, &end # # 171 LYS HB- 171 LYS HA 2.70 (# 582:20 Unique) &rst ixpk= 582, iat= -1,2722, r1= 0.00, r2= 1.80, r3= 3.03, r4= 3.78, igr1=2724,2725, &end # # 0 AMB 20-2:583 172 LEU HA 3.50 (# 583:20 Single Ambig) &rst ixpk= 583, iat= -1,2744, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2800,2746,2747, &end # # 0 AMB 20-2:584 172 LEU HA 3.50 (# 584:20 Single Ambig) &rst ixpk= 584, iat= -1,2744, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2746,2747,2647, &end # # 0 AMB 20-2:585 173 LYS HA 2.70 (# 585:20 Single Ambig) &rst ixpk= 585, iat= -1,2763, r1= 0.00, r2= 1.80, r3= 3.40, r4= 4.15, igr1=2765,2766,2765,2766, &end # # 174 ASP HB2 174 ASP HA 3.50 (# 587:20 Unique) &rst ixpk= 587, iat=2787,2785, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 174 ASP HB3 174 ASP HA 3.50 (# 588:20 Unique) &rst ixpk= 588, iat=2788,2785, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:589 0 AMB 20-1:589 3.50 (# 589:20 Double Ambig) &rst ixpk= 589, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 48, 49,2799,1890, igr2= 46,2797,1888, &end # # 0 AMB 20-2:590 0 AMB 20-1:590 3.50 (# 590:20 Double Ambig) &rst ixpk= 590, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1= 54, 55, 48, 49,2800, igr2= 46,2797, &end # # 176 PHE HB+ 176 PHE HA 3.50 (# 591:20 Preassigned) &rst ixpk= 591, iat= -1,2816, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2818,2819, &end # # 176 PHE HB- 176 PHE HA 3.50 (# 592:20 Preassigned) &rst ixpk= 592, iat= -1,2816, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2818,2819, &end # # 177 THR HB 177 THR HA 3.50 (# 593:20 Preassigned) &rst ixpk= 593, iat=2838,2836, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:594 0 AMB 20-1:594 2.70 (# 594:20 Double Ambig) &rst ixpk= 594, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.37, r4= 5.12, igr1=2852,2853, 252, 253, 254,2396, igr2=2850, 260,2413, &end # # 0 AMB 20-2:595 179 LEU HA 3.50 (# 595:20 Single Ambig) &rst ixpk= 595, iat= -1,2865, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2928,2929,2867,2868,2867,2868,2931,2932,2870, &end # # 74 LYS HB+ 74 LYS HA 3.50 (# 597:20 Unique) &rst ixpk= 597, iat= -1,1183, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1185,1186, &end # # 183 ILE MD1 183 ILE HA 4.50 (# 598:20 Unique) &rst ixpk= 598, iat= -1,2945, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2956,2957,2958, &end # # 0 AMB 20-2:599 183 ILE HA 3.50 (# 599:20 Single Ambig) &rst ixpk= 599, iat= -1,2945, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2947,2925,2926, &end # # 185 VAL HB 185 VAL HA 3.50 (# 600:20 Preassigned) &rst ixpk= 600, iat=2987,2985, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 186 ILE HB 186 ILE HA 3.50 (# 601:20 Unique) &rst ixpk= 601, iat=3003,3001, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:602 0 AMB 20-1:602 3.50 (# 602:20 Double Ambig) &rst ixpk= 602, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=3022,3023,3025,3026,2353,2354, igr2=3020,2348, &end # # 0 AMB 20-2:603 0 AMB 20-1:603 3.50 (# 603:20 Double Ambig) &rst ixpk= 603, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=3022,3023,3025,3026,2353,2354, igr2=3020,2348, &end # # 3 SER HA 3 SER QB 3.50 (# 604:20 Unique) &rst ixpk= 604, iat= 35, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 37, 38, &end # # 4 LYS HA 4 LYS HB+ 3.50 (# 605:20 Unique) &rst ixpk= 605, iat= 46, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 48, 49, &end # # 0 AMB 20-2:606 0 AMB 20-1:606 3.50 (# 606:20 Double Ambig) &rst ixpk= 606, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 46,2722, igr2= 48, 49,2724,2725, &end # # 0 AMB 20-2:609 9 LEU HB3 4.50 (# 609:20 Single Ambig) &rst ixpk= 609, iat= -1, 120, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 117, 714, &end # # 9 LEU HA 9 LEU HB2 3.50 (# 610:20 Unique) &rst ixpk= 610, iat= 117, 119, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 10 VAL HA 10 VAL HB 3.50 (# 611:20 Unique) &rst ixpk= 611, iat= 136, 138, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 11 PHE HA 11 PHE QB 3.50 (# 612:20 Unique) &rst ixpk= 612, iat= 152, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 154, 155, &end # # 12 LEU HA 12 LEU HB3 6.00 (# 613:20 Unique) &rst ixpk= 613, iat= 172, 175, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 12 LEU HA 12 LEU HB2 4.50 (# 614:20 Unique) &rst ixpk= 614, iat= 172, 174, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 13 PHE HA 0 AMB 20-1:615 3.50 (# 615:20 Single Ambig) &rst ixpk= 615, iat= 191, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr2= 193, 194, 193, 194, &end # # 13 PHE HA 0 AMB 20-1:616 3.50 (# 616:20 Single Ambig) &rst ixpk= 616, iat= 191, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr2= 193, 194, 193, 194, &end # # 0 AMB 20-2:617 16 SER QB 3.50 (# 617:20 Single Ambig) &rst ixpk= 617, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 230, 262, 263, igr2= 232, 233, &end # # 0 AMB 20-2:618 16 SER QB 3.50 (# 618:20 Single Ambig) &rst ixpk= 618, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 230, 262, 263, igr2= 232, 233, &end # # 0 AMB 20-2:619 0 AMB 20-1:619 3.50 (# 619:20 Double Ambig) &rst ixpk= 619, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 241,2836, igr2= 243, 244,2889,2890, &end # # 17 MET HA 17 MET HB- 3.50 (# 620:20 Unique) &rst ixpk= 620, iat= 241, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 243, 244, &end # # 0 AMB 20-2:622 19 LEU HB+ 3.50 (# 622:20 Single Ambig) &rst ixpk= 622, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 271, 223, 224, igr2= 273, 274, &end # # 0 AMB 20-2:623 19 LEU HB- 4.50 (# 623:20 Single Ambig) &rst ixpk= 623, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 271, 223, 224, igr2= 273, 274, &end # # 21 PRO HA 21 PRO HB3 3.50 (# 624:20 Unique) &rst ixpk= 624, iat= 315, 313, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:625 0 AMB 20-1:625 3.50 (# 625:20 Double Ambig) &rst ixpk= 625, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 315, 321, igr2= 312,1262, &end # # 0 AMB 20-2:626 0 AMB 20-1:626 3.50 (# 626:20 Double Ambig) &rst ixpk= 626, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 321, 457, igr2= 323, 324, 447, 448, &end # # 22 ASP HA 22 ASP HB- 3.50 (# 627:20 Unique) &rst ixpk= 627, iat= 321, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 323, 324, &end # # 0 AMB 20-2:628 23 GLU HB+ 4.50 (# 628:20 Single Ambig) &rst ixpk= 628, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 333,2689, igr2= 335, 336, &end # # 0 AMB 20-2:629 23 GLU HB- 4.50 (# 629:20 Single Ambig) &rst ixpk= 629, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 333,2689, igr2= 335, 336, &end # # 0 AMB 20-2:630 24 PHE HB3 4.50 (# 630:20 Single Ambig) &rst ixpk= 630, iat= -1, 351, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 348, 306, 307, &end # # 24 PHE HA 24 PHE HB2 3.50 (# 631:20 Unique) &rst ixpk= 631, iat= 348, 350, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 25 GLN HA 0 AMB 20-1:632 3.50 (# 632:20 Single Ambig) &rst ixpk= 632, iat= 368, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr2= 370, 371, 370, 371, &end # # 25 GLN HA 25 GLN HB- 3.50 (# 633:20 Unique) &rst ixpk= 633, iat= 368, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 370, 371, &end # # 0 AMB 20-2:634 0 AMB 20-1:634 3.50 (# 634:20 Double Ambig) &rst ixpk= 634, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.80, r4= 7.55, igr1=2901, 385, 587,2413, 68, 69, igr2=2903,2904, 387, 388, 567, 568,2587, 48, 49, &end # # 0 AMB 20-2:635 0 AMB 20-1:635 3.50 (# 635:20 Double Ambig) &rst ixpk= 635, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.24, r4= 6.99, igr1= 445,2850, 385, 518, igr2= 498, 499,2903,2904, 387, 388, 567, 568, &end # # 0 AMB 20-2:636 27 ILE HB 3.50 (# 636:20 Single Ambig) &rst ixpk= 636, iat= -1, 409, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 407, 426, &end # # 28 LEU HA 28 LEU HB+ 4.50 (# 637:20 Unique) &rst ixpk= 637, iat= 426, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 428, 429, &end # # 28 LEU HA 28 LEU HB- 4.50 (# 638:20 Unique) &rst ixpk= 638, iat= 426, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 428, 429, &end # # 0 AMB 20-2:639 0 AMB 20-1:639 3.50 (# 639:20 Double Ambig) &rst ixpk= 639, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 385,1123, 445, igr2= 447, 448, 447, 448,1125,1126, &end # # 0 AMB 20-2:640 0 AMB 20-1:640 3.50 (# 640:20 Double Ambig) &rst ixpk= 640, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 385,1123, 445, igr2= 447, 448, 447, 448,1125,1126, &end # # 30 PHE HA 30 PHE QB 3.50 (# 641:20 Unique) &rst ixpk= 641, iat= 457, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 459, 460, &end # # 0 AMB 20-2:642 0 AMB 20-1:642 3.50 (# 642:20 Double Ambig) &rst ixpk= 642, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.67, r4= 7.42, igr1= 77, 78,2788, 477,2663,2664,2663,2664, igr2= 48, 49,2724,2725, 479, 480, &end # # 31 MET HA 31 MET HB- 4.50 (# 643:20 Unique) &rst ixpk= 643, iat= 477, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 479, 480, &end # # 32 LYS HA 0 AMB 20-1:644 3.50 (# 644:20 Single Ambig) &rst ixpk= 644, iat= 496, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1115, 498, 499, &end # # 32 LYS HA 32 LYS HB- 4.50 (# 645:20 Unique) &rst ixpk= 645, iat= 496, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 498, 499, &end # # 33 ASP HA 33 ASP QB 3.50 (# 646:20 Unique) &rst ixpk= 646, iat= 518, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 520, 521, &end # # 34 VAL HA 34 VAL HB 3.50 (# 647:20 Unique) &rst ixpk= 647, iat= 530, 532, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 35 MET HA 35 MET HB2 4.50 (# 648:20 Unique) &rst ixpk= 648, iat= 546, 548, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 35 MET HA 35 MET HB3 3.50 (# 649:20 Unique) &rst ixpk= 649, iat= 546, 549, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 45 PHE HN 44 GLN HB- 4.50 (# 650:20 Unique) &rst ixpk= 650, iat= 714, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 701, 702, &end # # 0 AMB 20-2:651 0 AMB 20-1:651 3.50 (# 651:20 Double Ambig) &rst ixpk= 651, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 445, 587, igr2= 498, 499, 589, 590, 589, 590, &end # # 37 LYS HA 0 AMB 20-1:652 3.50 (# 652:20 Single Ambig) &rst ixpk= 652, iat= 587, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr2= 589, 590, 589, 590, &end # # 39 SER HA 39 SER QB 3.50 (# 653:20 Unique) &rst ixpk= 653, iat= 628, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 630, 631, &end # # 40 ASN HA 40 ASN QB 3.50 (# 654:20 Unique) &rst ixpk= 654, iat= 639, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 641, 642, &end # # 40 ASN HA 40 ASN QB 3.50 (# 655:20 Unique) &rst ixpk= 655, iat= 639, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 641, 642, &end # # 43 TYR HA 43 TYR HB2 4.50 (# 657:20 Unique) &rst ixpk= 657, iat= 678, 680, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 44 GLN HA 0 AMB 20-1:658 3.50 (# 658:20 Single Ambig) &rst ixpk= 658, iat= 699, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr2= 701, 702, 701, 702, &end # # 44 GLN HA 0 AMB 20-1:659 3.50 (# 659:20 Single Ambig) &rst ixpk= 659, iat= 699, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr2= 701, 702, 701, 702, &end # # 45 PHE HA 45 PHE HB3 3.50 (# 660:20 Unique) &rst ixpk= 660, iat= 716, 719, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 45 PHE HA 45 PHE HB2 4.50 (# 661:20 Unique) &rst ixpk= 661, iat= 716, 718, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 47 ALA HA 47 ALA MB 3.50 (# 662:20 Preassigned) &rst ixpk= 662, iat= 746, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 748, 749, 750, &end # # 0 AMB 20-2:664 0 AMB 20-1:664 3.50 (# 664:20 Double Ambig) &rst ixpk= 664, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 772,1690,1691, igr2= 774, 775,1669,1670, &end # # 50 PHE HA 50 PHE HB2 4.50 (# 665:20 Unique) &rst ixpk= 665, iat= 789, 791, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 50 PHE HA 50 PHE HB3 4.50 (# 666:20 Unique) &rst ixpk= 666, iat= 789, 792, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 51 SER HA 51 SER HB+ 4.50 (# 667:20 Unique) &rst ixpk= 667, iat= 809, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 811, 812, &end # # 51 SER HA 51 SER HB- 4.50 (# 668:20 Unique) &rst ixpk= 668, iat= 809, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 811, 812, &end # # 52 THR HA 52 THR HB 4.50 (# 669:20 Unique) &rst ixpk= 669, iat= 820, 822, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:670 0 AMB 20-1:670 3.50 (# 670:20 Double Ambig) &rst ixpk= 670, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 845,1798, igr2= 847, 848,1800, &end # # 54 TYR HA 54 TYR HB- 4.50 (# 671:20 Unique) &rst ixpk= 671, iat= 845, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 847, 848, &end # # 55 LYS HA 55 LYS HB3 4.50 (# 672:20 Unique) &rst ixpk= 672, iat= 866, 869, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 55 LYS HA 55 LYS HB2 4.50 (# 673:20 Unique) &rst ixpk= 673, iat= 866, 868, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 56 THR HA 56 THR HB 3.50 (# 674:20 Unique) &rst ixpk= 674, iat= 888, 890, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 57 GLU HA 57 GLU HB3 3.50 (# 675:20 Unique) &rst ixpk= 675, iat= 902, 905, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:676 0 AMB 20-1:676 3.50 (# 676:20 Double Ambig) &rst ixpk= 676, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.10, r4= 6.85, igr1= 639, 902, 756,1097, igr2=1083,1084, 904, 573, 574, 874, 875, &end # # 58 PHE HA 58 PHE HB+ 3.50 (# 677:20 Unique) &rst ixpk= 677, iat= 917, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 919, 920, &end # # 58 PHE HA 58 PHE HB- 3.50 (# 678:20 Unique) &rst ixpk= 678, iat= 917, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 919, 920, &end # # 59 ASP HA 59 ASP HB+ 3.50 (# 679:20 Unique) &rst ixpk= 679, iat= 937, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 939, 940, &end # # 59 ASP HA 59 ASP HB- 4.50 (# 680:20 Unique) &rst ixpk= 680, iat= 937, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 939, 940, &end # # 60 PHE HA 60 PHE HB+ 3.50 (# 681:20 Unique) &rst ixpk= 681, iat= 949, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 951, 952, &end # # 60 PHE HA 60 PHE HB- 3.50 (# 682:20 Unique) &rst ixpk= 682, iat= 949, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 951, 952, &end # # 0 AMB 20-2:683 0 AMB 20-1:683 3.50 (# 683:20 Double Ambig) &rst ixpk= 683, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1= 969,2337,1650,1651, igr2= 971, 972,2339,2340, &end # # 62 ASP HA 62 ASP HB2 4.50 (# 684:20 Unique) &rst ixpk= 684, iat= 980, 982, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:685 0 AMB 20-1:685 3.50 (# 685:20 Double Ambig) &rst ixpk= 685, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1= 980,2675,2044, igr2= 983,2221,2222,2033,2034, &end # # 63 TYR HA 63 TYR HB+ 3.50 (# 686:20 Unique) &rst ixpk= 686, iat= 992, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 994, 995, &end # # 63 TYR HA 63 TYR HB- 3.50 (# 687:20 Unique) &rst ixpk= 687, iat= 992, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 994, 995, &end # # 0 AMB 20-2:688 0 AMB 20-1:688 3.50 (# 688:20 Double Ambig) &rst ixpk= 688, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1=1013, 496,1657, igr2=1015, 551, 552, 701, 702, &end # # 65 LYS HA 65 LYS HB+ 3.50 (# 689:20 Unique) &rst ixpk= 689, iat=1029, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1031,1032, &end # # 65 LYS HA 65 LYS HB- 3.50 (# 690:20 Unique) &rst ixpk= 690, iat=1029, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1031,1032, &end # # 66 TRP HA 66 TRP HB3 3.50 (# 691:20 Preassigned) &rst ixpk= 691, iat=1051,1054, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 66 TRP HA 66 TRP HB2 3.50 (# 692:20 Preassigned) &rst ixpk= 692, iat=1051,1053, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 67 LYS HA 67 LYS QB 3.50 (# 693:20 Unique) &rst ixpk= 693, iat=1075, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1077,1078, &end # # 68 ASP HA 68 ASP QB 3.50 (# 694:20 Unique) &rst ixpk= 694, iat=1097, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1099,1100, &end # # 0 AMB 20-2:695 69 PRO HB2 3.50 (# 695:20 Single Ambig) &rst ixpk= 695, iat= -1,1114, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1108,1109,1117, &end # # 0 AMB 20-2:696 69 PRO HB3 3.50 (# 696:20 Single Ambig) &rst ixpk= 696, iat= -1,1115, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1117,1108,1109, &end # # 70 ASP HA 70 ASP HB- 3.50 (# 697:20 Unique) &rst ixpk= 697, iat=1123, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1125,1126, &end # # 71 ALA HA 71 ALA MB 3.50 (# 698:20 Preassigned) &rst ixpk= 698, iat=1135, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1137,1138,1139, &end # # 0 AMB 20-2:699 72 LEU HB2 3.50 (# 699:20 Single Ambig) &rst ixpk= 699, iat= -1,1147, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1117,1145, &end # # 0 AMB 20-2:700 72 LEU HB3 3.50 (# 700:20 Single Ambig) &rst ixpk= 700, iat= -1,1148, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1145,1117, &end # # 73 LEU HA 73 LEU HB2 4.50 (# 701:20 Unique) &rst ixpk= 701, iat=1164,1166, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 73 LEU HA 73 LEU HB3 4.50 (# 702:20 Unique) &rst ixpk= 702, iat=1164,1167, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:703 0 AMB 20-1:703 2.70 (# 703:20 Double Ambig) &rst ixpk= 703, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.59, r4= 5.34, igr1=2901,1183, 565,1135, igr2=2903,2904,1185,1186, 567, 568, &end # # 0 AMB 20-2:704 0 AMB 20-1:704 3.50 (# 704:20 Double Ambig) &rst ixpk= 704, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1183,1029,1135, igr2=1185,1186,1031,1032, &end # # 0 AMB 20-2:706 0 AMB 20-1:706 3.50 (# 706:20 Double Ambig) &rst ixpk= 706, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1222,2744, igr2=1224,2765,2766, &end # # 0 AMB 20-2:707 0 AMB 20-1:707 3.50 (# 707:20 Double Ambig) &rst ixpk= 707, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1238,2601, igr2=1240,1241,2603,2604,2603,2604, &end # # 78 HIS HA 78 HIS HB3 3.50 (# 708:20 Unique) &rst ixpk= 708, iat=1260,1263, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:709 0 AMB 20-1:709 4.50 (# 709:20 Double Ambig) &rst ixpk= 709, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1260,2722, igr2=1262,2765,2766, &end # # 0 AMB 20-2:710 79 MET HB2 3.50 (# 710:20 Single Ambig) &rst ixpk= 710, iat= -1,1279, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 811, 812,1277, &end # # 0 AMB 20-2:711 79 MET HB3 3.50 (# 711:20 Single Ambig) &rst ixpk= 711, iat= -1,1280, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 811, 812,1277, &end # # 80 LEU HA 80 LEU QB 3.50 (# 712:20 Unique) &rst ixpk= 712, iat=1296, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1298,1299, &end # # 81 LEU HA 81 LEU HB3 4.50 (# 713:20 Unique) &rst ixpk= 713, iat=1315,1318, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 81 LEU HA 81 LEU HB2 4.50 (# 714:20 Unique) &rst ixpk= 714, iat=1315,1317, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 82 LEU HA 82 LEU HB+ 4.50 (# 715:20 Unique) &rst ixpk= 715, iat=1334, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1336,1337, &end # # 82 LEU HA 82 LEU HB- 4.50 (# 716:20 Unique) &rst ixpk= 716, iat=1334, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1336,1337, &end # # 84 ASN HA 84 ASN HB2 4.50 (# 717:20 Unique) &rst ixpk= 717, iat=1367,1369, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 84 ASN HA 84 ASN HB3 4.50 (# 718:20 Unique) &rst ixpk= 718, iat=1367,1370, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:719 85 THR HB 4.50 (# 719:20 Single Ambig) &rst ixpk= 719, iat= -1,1383, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=1381,2454,2455,1929,1930, &end # # 0 AMB 20-2:720 86 PHE HB2 3.50 (# 720:20 Single Ambig) &rst ixpk= 720, iat= -1,1397, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1395,1415,1416, &end # # 0 AMB 20-2:721 86 PHE HB3 3.50 (# 721:20 Single Ambig) &rst ixpk= 721, iat= -1,1398, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1395,1415,1416, &end # # 88 ALA HA 88 ALA MB 3.50 (# 722:20 Preassigned) &rst ixpk= 722, iat=1422, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1424,1425,1426, &end # # 89 ILE HA 89 ILE HB 3.50 (# 723:20 Unique) &rst ixpk= 723, iat=1432,1434, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:724 90 ASN QB 3.50 (# 724:20 Single Ambig) &rst ixpk= 724, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1451,1415,1416, igr2=1453,1454, &end # # 91 TYR HA 91 TYR HB3 4.50 (# 725:20 Unique) &rst ixpk= 725, iat=1465,1468, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 91 TYR HA 91 TYR HB2 3.50 (# 726:20 Unique) &rst ixpk= 726, iat=1465,1467, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 92 VAL HA 92 VAL HB 3.50 (# 727:20 Unique) &rst ixpk= 727, iat=1486,1488, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:728 93 ALA MB 3.50 (# 728:20 Single Ambig) &rst ixpk= 728, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1502,1451, igr2=1504,1505,1506, &end # # 94 THR HA 94 THR HB 3.50 (# 729:20 Unique) &rst ixpk= 729, iat=1512,1514, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:730 0 AMB 20-1:730 3.50 (# 730:20 Double Ambig) &rst ixpk= 730, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2923,1541, igr2=2987,1543, &end # # 97 PHE HA 97 PHE HB+ 3.50 (# 731:20 Unique) &rst ixpk= 731, iat=1557, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1559,1560, &end # # 97 PHE HA 97 PHE HB- 4.50 (# 732:20 Unique) &rst ixpk= 732, iat=1557, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1559,1560, &end # # 98 ARG HA 98 ARG HB+ 3.50 (# 733:20 Unique) &rst ixpk= 733, iat=1577, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1579,1580, &end # # 0 AMB 20-2:734 0 AMB 20-1:734 3.50 (# 734:20 Double Ambig) &rst ixpk= 734, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1577,1741, igr2=1579,1580,1743, &end # # 99 GLU HA 99 GLU QB 3.50 (# 735:20 Unique) &rst ixpk= 735, iat=1601, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1603,1604, &end # # 100 GLU HA 100 GLU HB+ 3.50 (# 736:20 Unique) &rst ixpk= 736, iat=1616, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1618,1619, &end # # 100 GLU HA 100 GLU HB- 3.50 (# 737:20 Unique) &rst ixpk= 737, iat=1616, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1618,1619, &end # # 0 AMB 20-2:738 101 LEU HB2 3.50 (# 738:20 Single Ambig) &rst ixpk= 738, iat= -1,1633, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1631,1557,1577, &end # # 0 AMB 20-2:739 0 AMB 20-1:739 3.50 (# 739:20 Double Ambig) &rst ixpk= 739, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1667,2565, igr2=1669,1670,2552, &end # # 0 AMB 20-2:740 0 AMB 20-1:740 3.50 (# 740:20 Double Ambig) &rst ixpk= 740, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1=2722,2763,1699, igr2=2730,2731,2765,2766,1696, &end # # 0 AMB 20-2:741 0 AMB 20-1:741 3.50 (# 741:20 Double Ambig) &rst ixpk= 741, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=2452,1705, igr2=2454,2455,1707,1708, &end # # 0 AMB 20-2:742 0 AMB 20-1:742 3.50 (# 742:20 Double Ambig) &rst ixpk= 742, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1705,2565, igr2=1707,1708,2567,2568, &end # # 107 ALA HA 107 ALA MB 3.50 (# 743:20 Preassigned) &rst ixpk= 743, iat=1717, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1719,1720,1721, &end # # 108 THR HA 108 THR HB 3.50 (# 744:20 Unique) &rst ixpk= 744, iat=1727,1729, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 110 VAL HA 110 VAL HB 4.50 (# 747:20 Unique) &rst ixpk= 747, iat=1763,1765, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 111 LEU HA 111 LEU HB3 4.50 (# 748:20 Unique) &rst ixpk= 748, iat=1779,1782, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 111 LEU HA 111 LEU HB2 4.50 (# 749:20 Unique) &rst ixpk= 749, iat=1779,1781, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:750 0 AMB 20-1:750 3.50 (# 750:20 Double Ambig) &rst ixpk= 750, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 845, 678,1798, igr2= 847, 848, 681,1800, &end # # 113 ILE HA 113 ILE HB 4.50 (# 751:20 Unique) &rst ixpk= 751, iat=1817,1819, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 114 ILE HA 114 ILE HB 4.50 (# 752:20 Unique) &rst ixpk= 752, iat=1836,1838, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 115 THR HA 115 THR HB 4.50 (# 753:20 Unique) &rst ixpk= 753, iat=1855,1857, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 116 ASP HA 116 ASP HB3 3.50 (# 754:20 Unique) &rst ixpk= 754, iat=1869,1872, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 116 ASP HA 116 ASP HB2 3.50 (# 755:20 Unique) &rst ixpk= 755, iat=1869,1871, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:756 118 GLU HB2 3.50 (# 756:20 Single Ambig) &rst ixpk= 756, iat= -1,1890, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1888,2337, &end # # 119 ALA HA 119 ALA MB 3.50 (# 757:20 Unique) &rst ixpk= 757, iat=1903, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1905,1906,1907, &end # # 120 THR HA 120 THR HB 3.50 (# 758:20 Unique) &rst ixpk= 758, iat=1913,1915, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 121 ASP HA 121 ASP HB+ 3.50 (# 759:20 Unique) &rst ixpk= 759, iat=1927, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1929,1930, &end # # 121 ASP HA 121 ASP HB- 3.50 (# 760:20 Unique) &rst ixpk= 760, iat=1927, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1929,1930, &end # # 122 SER HA 122 SER QB 3.50 (# 761:20 Unique) &rst ixpk= 761, iat=1939, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1941,1942, &end # # 124 ASN HA 124 ASN HB+ 3.50 (# 762:20 Unique) &rst ixpk= 762, iat=1957, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1959,1960, &end # # 0 AMB 20-2:763 0 AMB 20-1:763 3.50 (# 763:20 Double Ambig) &rst ixpk= 763, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1957,1097, igr2=1959,1960,1099,1100, &end # # 125 ILE HA 125 ILE HB 3.50 (# 764:20 Unique) &rst ixpk= 764, iat=1971,1973, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 126 ASP HA 126 ASP QB 3.50 (# 765:20 Unique) &rst ixpk= 765, iat=1990, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1992,1993, &end # # 126 ASP HA 126 ASP QB 3.50 (# 766:20 Unique) &rst ixpk= 766, iat=1990, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1992,1993, &end # # 130 ASP HA 130 ASP HB+ 3.50 (# 767:20 Unique) &rst ixpk= 767, iat=2044, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2046,2047, &end # # 130 ASP HA 130 ASP HB- 3.50 (# 768:20 Unique) &rst ixpk= 768, iat=2044, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2046,2047, &end # # 0 AMB 20-2:769 131 ILE HB 3.50 (# 769:20 Single Ambig) &rst ixpk= 769, iat= -1,2058, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2056,2075, &end # # 0 AMB 20-2:770 132 ILE HB 3.50 (# 770:20 Single Ambig) &rst ixpk= 770, iat= -1,2077, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2075,2056, &end # # 133 ARG HA 133 ARG HB3 4.50 (# 771:20 Unique) &rst ixpk= 771, iat=2094,2097, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 133 ARG HA 133 ARG HB2 4.50 (# 772:20 Unique) &rst ixpk= 772, iat=2094,2096, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 134 TYR HA 134 TYR HB2 3.50 (# 773:20 Unique) &rst ixpk= 773, iat=2118,2120, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 134 TYR HA 134 TYR HB3 4.50 (# 774:20 Unique) &rst ixpk= 774, iat=2118,2121, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 135 ILE HA 135 ILE HB 3.50 (# 775:20 Unique) &rst ixpk= 775, iat=2139,2141, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:776 136 ILE HB 4.50 (# 776:20 Single Ambig) &rst ixpk= 776, iat= -1,2160, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2158,2177,2178, &end # # 0 AMB 20-2:777 138 ILE HB 4.50 (# 777:20 Single Ambig) &rst ixpk= 777, iat= -1,2186, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2184,2177,2178, &end # # 0 AMB 20-2:778 0 AMB 20-1:778 3.50 (# 778:20 Double Ambig) &rst ixpk= 778, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1= 445,2210, 385, igr2= 498, 499,2212,2213, 387, 388, 387, 388, &end # # 141 HIS HA 141 HIS HB+ 3.50 (# 779:20 Unique) &rst ixpk= 779, iat=2232, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2234,2235, &end # # 141 HIS HA 141 HIS HB- 3.50 (# 780:20 Unique) &rst ixpk= 780, iat=2232, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2234,2235, &end # # 142 PHE HA 142 PHE HB3 4.50 (# 781:20 Unique) &rst ixpk= 781, iat=2249,2252, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 142 PHE HA 142 PHE HB2 4.50 (# 782:20 Unique) &rst ixpk= 782, iat=2249,2251, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:783 0 AMB 20-1:783 4.50 (# 783:20 Double Ambig) &rst ixpk= 783, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.14, r4= 7.89, igr1=2269, 260, 262, 263, igr2=2271,2272, 246, 247, &end # # 143 GLN HA 143 GLN HB- 6.00 (# 784:20 Unique) &rst ixpk= 784, iat=2269, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2=2271,2272, &end # # 144 THR HA 144 THR HB 3.50 (# 785:20 Unique) &rst ixpk= 785, iat=2286,2288, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:786 0 AMB 20-1:786 3.50 (# 786:20 Double Ambig) &rst ixpk= 786, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2865,2300,1135, igr2=2925,2926,2302,2303,1185,1186, &end # # 0 AMB 20-2:787 0 AMB 20-1:787 3.50 (# 787:20 Double Ambig) &rst ixpk= 787, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=2865,2300, igr2=2925,2926,2302,2303, &end # # 0 AMB 20-2:788 0 AMB 20-1:788 3.50 (# 788:20 Double Ambig) &rst ixpk= 788, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2322,1108,1109, igr2=2324,2325,1111,1112,2367,2368, &end # # 0 AMB 20-2:790 0 AMB 20-1:790 3.50 (# 790:20 Double Ambig) &rst ixpk= 790, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 576, 577,2365, 193, 194, igr2=1111,1112,2367,2368,1844,1845, &end # # 0 AMB 20-2:791 0 AMB 20-1:791 3.50 (# 791:20 Double Ambig) &rst ixpk= 791, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.77, r4= 6.52, igr1=2221,2222,2365,2441,2442, igr2=2218,2219,2367,2368, &end # # 151 LEU HA 151 LEU HB2 4.50 (# 792:20 Unique) &rst ixpk= 792, iat=2394,2396, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 151 LEU HA 151 LEU HB3 4.50 (# 793:20 Unique) &rst ixpk= 793, iat=2394,2397, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:794 152 HIS HB2 3.50 (# 794:20 Single Ambig) &rst ixpk= 794, iat= -1,2415, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2413,2430,2380, &end # # 152 HIS HA 152 HIS HB3 3.50 (# 795:20 Unique) &rst ixpk= 795, iat=2413,2416, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:796 0 AMB 20-1:796 3.50 (# 796:20 Double Ambig) &rst ixpk= 796, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2472,2430,2380, igr2=2096,2432,2433, &end # # 0 AMB 20-2:797 153 LYS HB- 3.50 (# 797:20 Single Ambig) &rst ixpk= 797, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2430,2380, igr2=2432,2433, &end # # 154 PHE HA 154 PHE HB+ 3.50 (# 798:20 Unique) &rst ixpk= 798, iat=2452, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2454,2455, &end # # 155 ALA HA 155 ALA MB 3.50 (# 799:20 Unique) &rst ixpk= 799, iat=2472, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2474,2475,2476, &end # # 158 PRO HA 158 PRO HB3 3.50 (# 800:20 Unique) &rst ixpk= 800, iat=2523,2521, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:801 0 AMB 20-1:801 3.50 (# 801:20 Double Ambig) &rst ixpk= 801, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 105,2523, igr2= 704, 705,2520, &end # # 159 ALA HA 159 ALA MB 2.70 (# 802:20 Preassigned) &rst ixpk= 802, iat=2529, -1, r1= 0.00, r2= 1.80, r3= 3.24, r4= 3.99, igr2=2531,2532,2533, &end # # 148 GLN HA 148 GLN HB+ 3.50 (# 803:20 Unique) &rst ixpk= 803, iat=2348, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2350,2351, &end # # 148 GLN HA 148 GLN HB- 3.50 (# 804:20 Unique) &rst ixpk= 804, iat=2348, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2350,2351, &end # # 0 AMB 20-2:805 163 VAL HB 4.50 (# 805:20 Single Ambig) &rst ixpk= 805, iat= -1,2587, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2585,2601, &end # # 0 AMB 20-2:806 0 AMB 20-1:806 3.50 (# 806:20 Double Ambig) &rst ixpk= 806, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 756,2623, igr2= 758,2625, &end # # 166 LEU HA 166 LEU QB 3.50 (# 807:20 Unique) &rst ixpk= 807, iat=2642, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2644,2645, &end # # 166 LEU HA 166 LEU QB 3.50 (# 808:20 Unique) &rst ixpk= 808, iat=2642, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2644,2645, &end # # 0 AMB 20-2:809 0 AMB 20-1:809 3.50 (# 809:20 Double Ambig) &rst ixpk= 809, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2661,2394, igr2=2663,2664,2663,2664,2454,2455, &end # # 0 AMB 20-2:810 0 AMB 20-1:810 3.50 (# 810:20 Double Ambig) &rst ixpk= 810, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2661,2394, igr2=2663,2664,2663,2664,2454,2455, &end # # 169 PHE HA 169 PHE HB2 3.50 (# 812:20 Unique) &rst ixpk= 812, iat=2687,2689, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 169 PHE HA 169 PHE HB3 3.50 (# 813:20 Unique) &rst ixpk= 813, iat=2687,2690, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:814 0 AMB 20-1:814 3.50 (# 814:20 Double Ambig) &rst ixpk= 814, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=2850,2707, igr2=2852,2853,2709,2710, &end # # 172 LEU HA 172 LEU HB+ 3.50 (# 815:20 Preassigned) &rst ixpk= 815, iat=2744, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2746,2747, &end # # 172 LEU HA 172 LEU HB- 4.50 (# 816:20 Preassigned) &rst ixpk= 816, iat=2744, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2746,2747, &end # # 0 AMB 20-2:819 0 AMB 20-1:819 3.50 (# 819:20 Double Ambig) &rst ixpk= 819, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2785, 917, igr2=2787, 983, &end # # 174 ASP HA 174 ASP HB3 3.50 (# 820:20 Unique) &rst ixpk= 820, iat=2785,2788, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 175 LEU HA 175 LEU HB2 3.50 (# 821:20 Unique) &rst ixpk= 821, iat=2797,2799, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 175 LEU HA 175 LEU HB3 3.50 (# 822:20 Preassigned) &rst ixpk= 822, iat=2797,2800, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 176 PHE HA 176 PHE HB+ 3.50 (# 823:20 Preassigned) &rst ixpk= 823, iat=2816, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2818,2819, &end # # 176 PHE HA 176 PHE HB- 3.50 (# 824:20 Unique) &rst ixpk= 824, iat=2816, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2818,2819, &end # # 177 THR HA 177 THR HB 3.50 (# 825:20 Unique) &rst ixpk= 825, iat=2836,2838, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 179 LEU HA 0 AMB 20-1:826 3.50 (# 826:20 Single Ambig) &rst ixpk= 826, iat=2865, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr2=2867,2868,2867,2868, &end # # 179 LEU HA 0 AMB 20-1:827 3.50 (# 827:20 Single Ambig) &rst ixpk= 827, iat=2865, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr2=2867,2868,2867,2868, &end # # 0 AMB 20-2:828 0 AMB 20-1:828 3.50 (# 828:20 Double Ambig) &rst ixpk= 828, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2884,1872, igr2=2886,2887, 276, &end # # 180 GLN HA 0 AMB 20-1:829 3.50 (# 829:20 Single Ambig) &rst ixpk= 829, iat=2884, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr2=2886,2887,2953,2954, &end # # 183 ILE HA 183 ILE HB 3.50 (# 831:20 Unique) &rst ixpk= 831, iat=2945,2947, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 183 ILE HA 183 ILE HB 3.50 (# 832:20 Unique) &rst ixpk= 832, iat=2945,2947, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:833 0 AMB 20-1:833 3.50 (# 833:20 Double Ambig) &rst ixpk= 833, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.77, r4= 6.52, igr1=2985, 994, 995,3001, igr2=2987, 701, 702, 701, 702, &end # # 0 AMB 20-2:834 186 ILE HB 3.50 (# 834:20 Single Ambig) &rst ixpk= 834, iat= -1,3003, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=3001,3020, &end # # 0 AMB 20-2:836 0 AMB 20-1:836 3.50 (# 836:20 Double Ambig) &rst ixpk= 836, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1= 51, 52,2606,2607,2606,2607, 390, 391, igr2= 46,2797, 321, &end # # 9 LEU HG 9 LEU HA 3.50 (# 837:20 Unique) &rst ixpk= 837, iat= 122, 117, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:838 10 VAL HA 3.50 (# 838:20 Single Ambig) &rst ixpk= 838, iat= -1, 136, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 738, 739, 740, 144, 145, 146, &end # # 0 AMB 20-2:839 10 VAL HA 3.50 (# 839:20 Single Ambig) &rst ixpk= 839, iat= -1, 136, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 140, 141, 142, 124, 125, 126, 128, 129, 130, &end # # 12 LEU HG 12 LEU HA 4.50 (# 840:20 Unique) &rst ixpk= 840, iat= 177, 172, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 17 MET HG+ 17 MET HA 4.50 (# 841:20 Unique) &rst ixpk= 841, iat= -1, 241, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 246, 247, &end # # 0 AMB 20-2:842 0 AMB 20-1:842 3.50 (# 842:20 Double Ambig) &rst ixpk= 842, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 246, 247,2855,2856, igr2= 241,2865, &end # # 21 PRO QG 21 PRO HA 3.50 (# 843:20 Unique) &rst ixpk= 843, iat= -1, 315, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 309, 310, &end # # 0 AMB 20-2:844 23 GLU HA 3.50 (# 844:20 Single Ambig) &rst ixpk= 844, iat= -1, 333, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 338, 339, 390, 391, &end # # 27 ILE MG2 27 ILE HA 3.50 (# 846:20 Unique) &rst ixpk= 846, iat= -1, 407, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 411, 412, 413, &end # # 0 AMB 20-2:847 31 MET HA 3.50 (# 847:20 Single Ambig) &rst ixpk= 847, iat= -1, 477, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 482, 483, 551, 552, &end # # 31 MET HG- 31 MET HA 3.50 (# 848:20 Unique) &rst ixpk= 848, iat= -1, 477, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 482, 483, &end # # 0 AMB 20-2:849 32 LYS HA 3.50 (# 849:20 Single Ambig) &rst ixpk= 849, iat= -1, 496, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 501, 502,1171,1172,1173,1175,1176,1177, &end # # 0 AMB 20-2:850 0 AMB 20-1:850 3.50 (# 850:20 Double Ambig) &rst ixpk= 850, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1= 538, 539, 540,1440,1441, igr2= 530,1381, &end # # 0 AMB 20-2:851 0 AMB 20-1:851 3.50 (# 851:20 Double Ambig) &rst ixpk= 851, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 534, 535, 536, 179, 180, 181, 183, 184, 185, 616, 617, 618, 620, 621, 622, igr2= 530,1381, &end # # 35 MET HG+ 35 MET HA 3.50 (# 852:20 Unique) &rst ixpk= 852, iat= -1, 546, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 551, 552, &end # # 35 MET HG- 35 MET HA 3.50 (# 853:20 Unique) &rst ixpk= 853, iat= -1, 546, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 551, 552, &end # # 0 AMB 20-2:854 36 LYS HA 3.50 (# 854:20 Single Ambig) &rst ixpk= 854, iat= -1, 565, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 573, 574, 570, 571, &end # # 36 LYS HG- 36 LYS HA 3.50 (# 855:20 Unique) &rst ixpk= 855, iat= -1, 565, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 570, 571, &end # # 37 LYS QG 37 LYS HA 3.50 (# 856:20 Unique) &rst ixpk= 856, iat= -1, 587, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 592, 593, &end # # 44 GLN HG+ 44 GLN HA 3.50 (# 857:20 Unique) &rst ixpk= 857, iat= -1, 699, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 704, 705, &end # # 0 AMB 20-2:858 44 GLN HA 3.50 (# 858:20 Single Ambig) &rst ixpk= 858, iat= -1, 699, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 701, 702, 704, 705, &end # # 0 AMB 20-2:859 0 AMB 20-1:859 2.70 (# 859:20 Double Ambig) &rst ixpk= 859, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.52, r4= 5.27, igr1=1975,1976,1977, 760, 761, 762, 764, 765, 766,1979, 1980, igr2=1971, 756, &end # # 0 AMB 20-2:860 0 AMB 20-1:860 3.50 (# 860:20 Double Ambig) &rst ixpk= 860, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1= 760, 761, 762, 764, 765, 766,2649,2650,2651,2653, 2654,2655, igr2= 756,2184, &end # # 49 GLN QG 49 GLN HA 3.50 (# 861:20 Unique) &rst ixpk= 861, iat= -1, 772, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 777, 778, &end # # 49 GLN QG 49 GLN HA 3.50 (# 862:20 Unique) &rst ixpk= 862, iat= -1, 772, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 777, 778, &end # # 52 THR MG2 52 THR HA 3.50 (# 863:20 Unique) &rst ixpk= 863, iat= -1, 820, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 824, 825, 826, &end # # 0 AMB 20-2:864 56 THR HA 3.50 (# 864:20 Single Ambig) &rst ixpk= 864, iat= -1, 888, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 760, 761, 762, 764, 765, 766, 892, 893, 894, &end # # 57 GLU HG+ 57 GLU HA 3.50 (# 865:20 Unique) &rst ixpk= 865, iat= -1, 902, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 907, 908, &end # # 57 GLU HG- 57 GLU HA 3.50 (# 866:20 Unique) &rst ixpk= 866, iat= -1, 902, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 907, 908, &end # # 64 VAL MG2 64 VAL HA 3.50 (# 867:20 Unique) &rst ixpk= 867, iat= -1,1013, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1021,1022,1023, &end # # 0 AMB 20-2:868 64 VAL HA 3.50 (# 868:20 Single Ambig) &rst ixpk= 868, iat= -1,1013, r1= 0.00, r2= 1.80, r3= 4.58, r4= 5.33, igr1=1080,1081,1017,1018,1019, &end # # 67 LYS HG+ 67 LYS HA 3.50 (# 869:20 Unique) &rst ixpk= 869, iat= -1,1075, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1080,1081, &end # # 67 LYS HG- 67 LYS HA 3.50 (# 870:20 Unique) &rst ixpk= 870, iat= -1,1075, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1080,1081, &end # # 69 PRO HG+ 69 PRO HA 4.50 (# 871:20 Unique) &rst ixpk= 871, iat= -1,1117, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1111,1112, &end # # 0 AMB 20-2:872 69 PRO HA 3.50 (# 872:20 Single Ambig) &rst ixpk= 872, iat= -1,1117, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1111,1112, 548, &end # # 0 AMB 20-2:873 72 LEU HA 3.50 (# 873:20 Single Ambig) &rst ixpk= 873, iat= -1,1145, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1150,1191,1192, &end # # 0 AMB 20-2:874 0 AMB 20-1:874 3.50 (# 874:20 Double Ambig) &rst ixpk= 874, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1=1188,1189,1017,1018,1019, igr2=1183,1029, &end # # 74 LYS HG- 74 LYS HA 3.50 (# 875:20 Unique) &rst ixpk= 875, iat= -1,1183, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1188,1189, &end # # 76 VAL MG2 76 VAL HA 3.50 (# 876:20 Preassigned) &rst ixpk= 876, iat= -1,1222, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1230,1231,1232, &end # # 79 MET HG+ 79 MET HA 3.50 (# 877:20 Unique) &rst ixpk= 877, iat= -1,1277, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1282,1283, &end # # 79 MET HG- 79 MET HA 3.50 (# 878:20 Unique) &rst ixpk= 878, iat= -1,1277, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1282,1283, &end # # 80 LEU HG 80 LEU HA 3.50 (# 879:20 Unique) &rst ixpk= 879, iat=1301,1296, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 85 THR MG2 85 THR HA 3.50 (# 880:20 Unique) &rst ixpk= 880, iat= -1,1381, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1385,1386,1387, &end # # 89 ILE HG1+ 89 ILE HA 3.50 (# 881:20 Unique) &rst ixpk= 881, iat= -1,1432, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1440,1441, &end # # 0 AMB 20-2:882 89 ILE HA 3.50 (# 882:20 Single Ambig) &rst ixpk= 882, iat= -1,1432, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1440,1441, 179, 180, 181, 183, 184, 185, &end # # 89 ILE MG2 89 ILE HA 3.50 (# 883:20 Unique) &rst ixpk= 883, iat= -1,1432, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1436,1437,1438, &end # # 92 VAL MG2 92 VAL HA 3.50 (# 884:20 Unique) &rst ixpk= 884, iat= -1,1486, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1494,1495,1496, &end # # 0 AMB 20-2:885 92 VAL HA 3.50 (# 885:20 Single Ambig) &rst ixpk= 885, iat= -1,1486, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1490,1491,1492, 760, 761, 762, 764, 765, 766, &end # # 94 THR MG2 94 THR HA 3.50 (# 886:20 Unique) &rst ixpk= 886, iat= -1,1512, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1516,1517,1518, &end # # 95 GLU QG 95 GLU HA 3.50 (# 887:20 Unique) &rst ixpk= 887, iat= -1,1526, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1531,1532, &end # # 95 GLU QG 95 GLU HA 3.50 (# 888:20 Unique) &rst ixpk= 888, iat= -1,1526, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1531,1532, &end # # 96 VAL MG2 96 VAL HA 3.50 (# 889:20 Unique) &rst ixpk= 889, iat= -1,1541, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1549,1550,1551, &end # # 96 VAL MG1 96 VAL HA 3.50 (# 890:20 Unique) &rst ixpk= 890, iat= -1,1541, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1545,1546,1547, &end # # 0 AMB 20-2:892 99 GLU HA 3.50 (# 892:20 Single Ambig) &rst ixpk= 892, iat= -1,1601, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1606,1607,1606,1607, &end # # 100 GLU QG 100 GLU HA 3.50 (# 893:20 Unique) &rst ixpk= 893, iat= -1,1616, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1621,1622, &end # # 0 AMB 20-2:894 0 AMB 20-1:894 3.50 (# 894:20 Double Ambig) &rst ixpk= 894, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1636,2058, igr2=1631,1577,2044, &end # # 0 AMB 20-2:896 108 THR HA 3.50 (# 896:20 Single Ambig) &rst ixpk= 896, iat= -1,1727, r1= 0.00, r2= 1.80, r3= 4.58, r4= 5.33, igr1=1731,1732,1733,1746,1747, &end # # 0 AMB 20-2:899 110 VAL HA 2.70 (# 899:20 Single Ambig) &rst ixpk= 899, iat= -1,1763, r1= 0.00, r2= 1.80, r3= 3.89, r4= 4.64, igr1=1771,1772,1773,1767,1768,1769,2079,2080,2081, &end # # 111 LEU HG 111 LEU HA 4.50 (# 900:20 Unique) &rst ixpk= 900, iat=1784,1779, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 112 ILE HG1+ 112 ILE HA 4.50 (# 901:20 Unique) &rst ixpk= 901, iat= -1,1798, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1806,1807, &end # # 112 ILE HG1- 112 ILE HA 3.50 (# 902:20 Unique) &rst ixpk= 902, iat= -1,1798, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1806,1807, &end # # 112 ILE MG2 112 ILE HA 3.50 (# 903:20 Unique) &rst ixpk= 903, iat= -1,1798, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1802,1803,1804, &end # # 0 AMB 20-2:904 113 ILE HA 4.50 (# 904:20 Single Ambig) &rst ixpk= 904, iat= -1,1817, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1825,1826,1844,1845, &end # # 0 AMB 20-2:905 113 ILE HA 4.50 (# 905:20 Single Ambig) &rst ixpk= 905, iat= -1,1817, r1= 0.00, r2= 1.80, r3= 6.99, r4= 7.74, igr1=1825,1826,1786,1787,1788,1790,1791,1792,1786,1787, 1788,1790,1791,1792, &end # # 0 AMB 20-2:906 113 ILE HA 3.50 (# 906:20 Single Ambig) &rst ixpk= 906, iat= -1,1817, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1821,1822,1823, 179, 180, 181, 183, 184, 185, &end # # 0 AMB 20-2:907 114 ILE HA 3.50 (# 907:20 Single Ambig) &rst ixpk= 907, iat= -1,1836, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2160,1844,1845,1838, &end # # 0 AMB 20-2:908 114 ILE HA 3.50 (# 908:20 Single Ambig) &rst ixpk= 908, iat= -1,1836, r1= 0.00, r2= 1.80, r3= 4.58, r4= 5.33, igr1=1840,1841,1842,1844,1845, &end # # 0 AMB 20-2:909 114 ILE HA 3.50 (# 909:20 Single Ambig) &rst ixpk= 909, iat= -1,1836, r1= 0.00, r2= 1.80, r3= 4.58, r4= 5.33, igr1=1840,1841,1842,1844,1845, &end # # 0 AMB 20-2:910 115 THR HA 4.50 (# 910:20 Single Ambig) &rst ixpk= 910, iat= -1,1855, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1859,1860,1861,2192,2193,1357,1358,1359, &end # # 120 THR MG2 120 THR HA 3.50 (# 911:20 Unique) &rst ixpk= 911, iat= -1,1913, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1917,1918,1919, &end # # 0 AMB 20-2:912 0 AMB 20-1:912 3.50 (# 912:20 Double Ambig) &rst ixpk= 912, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.43, r4= 6.18, igr1=2083,2084,1979,1980,1731,1732,1733, igr2=1763,1971, &end # # 0 AMB 20-2:913 129 LYS HA 3.50 (# 913:20 Single Ambig) &rst ixpk= 913, iat= -1,2022, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2027,2028,1979,1980,2064,2065, &end # # 0 AMB 20-2:914 131 ILE HA 3.50 (# 914:20 Single Ambig) &rst ixpk= 914, iat= -1,2056, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2064,2065,1743, &end # # 0 AMB 20-2:916 0 AMB 20-1:916 3.50 (# 916:20 Double Ambig) &rst ixpk= 916, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 276,2083,2084,2096,1336,1337, igr2= 262, 263,2075, 811, 812, &end # # 132 ILE HG1- 132 ILE HA 3.50 (# 917:20 Unique) &rst ixpk= 917, iat= -1,2075, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2083,2084, &end # # 0 AMB 20-2:918 0 AMB 20-1:918 3.50 (# 918:20 Double Ambig) &rst ixpk= 918, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.77, r4= 8.52, igr1=2086,2087,2088,2079,2080,2081, 278, 279, 280, 282, 283, 284,1322,1323,1324,1326,1327,1328,1322,1323, 1324,1326,1327,1328, igr2=2075, 262, 263, 811, 812, &end # # 135 ILE HG1+ 135 ILE HA 3.50 (# 919:20 Unique) &rst ixpk= 919, iat= -1,2139, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2147,2148, &end # # 135 ILE HG1- 135 ILE HA 4.50 (# 920:20 Unique) &rst ixpk= 920, iat= -1,2139, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2147,2148, &end # # 0 AMB 20-2:921 135 ILE HA 3.50 (# 921:20 Single Ambig) &rst ixpk= 921, iat= -1,2139, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=2143,2144,2145,1802,1803,1804,1844,1845, &end # # 0 AMB 20-2:922 0 AMB 20-1:922 3.50 (# 922:20 Double Ambig) &rst ixpk= 922, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2166,2167, 904, igr2=2158, 756, &end # # 0 AMB 20-2:923 0 AMB 20-1:923 3.50 (# 923:20 Double Ambig) &rst ixpk= 923, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2166,2167,2186,2804,2805,2806,2808,2809,2810, igr2=2158,2184, &end # # 0 AMB 20-2:924 0 AMB 20-1:924 3.50 (# 924:20 Double Ambig) &rst ixpk= 924, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2162,2163,2164,2649,2650,2651,2653,2654,2655, igr2=2158,2184, &end # # 0 AMB 20-2:925 0 AMB 20-1:925 3.50 (# 925:20 Double Ambig) &rst ixpk= 925, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2192,2193,2644,2645,1979,1980, igr2=2184,1971, &end # # 138 ILE HG1- 138 ILE HA 3.50 (# 926:20 Unique) &rst ixpk= 926, iat= -1,2184, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2192,2193, &end # # 138 ILE MG2 138 ILE HA 3.50 (# 927:20 Unique) &rst ixpk= 927, iat= -1,2184, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2188,2189,2190, &end # # 0 AMB 20-2:928 0 AMB 20-1:928 3.50 (# 928:20 Double Ambig) &rst ixpk= 928, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.58, r4= 7.33, igr1=2215,2216, 589, 590, 589, 590, 390, 391,2474,2475, 2476, igr2=2210, 587,2707,2413, &end # # 0 AMB 20-2:929 143 GLN HA 3.50 (# 929:20 Single Ambig) &rst ixpk= 929, iat= -1,2269, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2274,2275,2271,2272, &end # # 144 THR MG2 144 THR HA 3.50 (# 930:20 Unique) &rst ixpk= 930, iat= -1,2286, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2290,2291,2292, &end # # 0 AMB 20-2:931 0 AMB 20-1:931 3.50 (# 931:20 Double Ambig) &rst ixpk= 931, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=2305,2306,1031,1032, igr2=2300,1029, &end # # 0 AMB 20-2:932 0 AMB 20-1:932 3.50 (# 932:20 Double Ambig) &rst ixpk= 932, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=2305,2306,1031,1032, igr2=2300,1029, &end # # 146 GLU HG+ 146 GLU HA 3.50 (# 933:20 Unique) &rst ixpk= 933, iat= -1,2322, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2327,2328, &end # # 0 AMB 20-2:934 146 GLU HA 3.50 (# 934:20 Single Ambig) &rst ixpk= 934, iat= -1,2322, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2370,2371,2327,2328, &end # # 149 GLU HG+ 149 GLU HA 3.50 (# 935:20 Unique) &rst ixpk= 935, iat= -1,2365, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2370,2371, &end # # 151 LEU HG 151 LEU HA 3.50 (# 936:20 Unique) &rst ixpk= 936, iat=2399,2394, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 153 LYS HG+ 153 LYS HA 3.50 (# 937:20 Unique) &rst ixpk= 937, iat= -1,2430, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2435,2436, &end # # 153 LYS HG- 153 LYS HA 3.50 (# 938:20 Unique) &rst ixpk= 938, iat= -1,2430, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2435,2436, &end # # 0 AMB 20-2:939 158 PRO HA 4.50 (# 939:20 Single Ambig) &rst ixpk= 939, iat= -1,2523, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2517,2518,2517,2518, &end # # 0 AMB 20-2:942 165 ILE HA 3.50 (# 942:20 Single Ambig) &rst ixpk= 942, iat= -1,2623, r1= 0.00, r2= 1.80, r3= 4.84, r4= 5.59, igr1=2631,2632,2644,2645,2606,2607,2647, &end # # 165 ILE MG2 165 ILE HA 3.50 (# 943:20 Unique) &rst ixpk= 943, iat= -1,2623, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2627,2628,2629, &end # # 170 GLU HG+ 170 GLU HA 3.50 (# 945:20 Unique) &rst ixpk= 945, iat= -1,2707, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2712,2713, &end # # 170 GLU HG- 170 GLU HA 3.50 (# 946:20 Unique) &rst ixpk= 946, iat= -1,2707, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2712,2713, &end # # 0 AMB 20-2:947 171 LYS HA 2.70 (# 947:20 Single Ambig) &rst ixpk= 947, iat= -1,2722, r1= 0.00, r2= 1.80, r3= 3.40, r4= 4.15, igr1=2727,2728,2724,2725, &end # # 172 LEU HG 172 LEU HA 3.50 (# 948:20 Unique) &rst ixpk= 948, iat=2749,2744, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 173 LYS QG 173 LYS HA 3.50 (# 950:20 Unique) &rst ixpk= 950, iat= -1,2763, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2768,2769, &end # # 0 AMB 20-2:951 0 AMB 20-1:951 3.50 (# 951:20 Double Ambig) &rst ixpk= 951, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1= 48, 49, 48, 49,2802, igr2= 46,2797, &end # # 177 THR MG2 177 THR HA 3.50 (# 952:20 Preassigned) &rst ixpk= 952, iat= -1,2836, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2840,2841,2842, &end # # 0 AMB 20-2:953 0 AMB 20-1:953 3.50 (# 953:20 Double Ambig) &rst ixpk= 953, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=2855,2856, 246, 247,2353,2354,2353,2354, igr2=2850, 260,2269, &end # # 0 AMB 20-2:954 183 ILE HA 3.50 (# 954:20 Single Ambig) &rst ixpk= 954, iat= -1,2945, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2953,2954,2931,2932,2928,2929, &end # # 183 ILE HG1- 183 ILE HA 3.50 (# 955:20 Unique) &rst ixpk= 955, iat= -1,2945, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2953,2954, &end # # 183 ILE MG2 183 ILE HA 3.50 (# 956:20 Unique) &rst ixpk= 956, iat= -1,2945, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2949,2950,2951, &end # # 0 AMB 20-2:957 185 VAL HA 3.50 (# 957:20 Single Ambig) &rst ixpk= 957, iat= -1,2985, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2989,2990,2991,2993,2994,2995,2989,2990,2991,2993, 2994,2995, &end # # 186 ILE HG1+ 186 ILE HA 3.50 (# 958:20 Unique) &rst ixpk= 958, iat= -1,3001, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=3009,3010, &end # # 186 ILE HG1- 186 ILE HA 3.50 (# 959:20 Unique) &rst ixpk= 959, iat= -1,3001, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=3009,3010, &end # # 0 AMB 20-2:960 186 ILE HA 3.50 (# 960:20 Single Ambig) &rst ixpk= 960, iat= -1,3001, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=3012,3013,3014,3005,3006,3007,2989,2990,2991,2993, 2994,2995, &end # # 4 LYS HA 4 LYS QG 3.50 (# 961:20 Unique) &rst ixpk= 961, iat= 46, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 51, 52, &end # # 4 LYS HA 4 LYS QG 3.50 (# 962:20 Unique) &rst ixpk= 962, iat= 46, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 51, 52, &end # # 7 VAL HA 7 VAL MG1 3.50 (# 963:20 Unique) &rst ixpk= 963, iat= 89, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 93, 94, 95, &end # # 7 VAL HA 7 VAL MG2 3.50 (# 964:20 Preassigned) &rst ixpk= 964, iat= 89, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 97, 98, 99, &end # # 9 LEU HA 9 LEU HG 3.50 (# 965:20 Unique) &rst ixpk= 965, iat= 117, 122, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 10 VAL HA 10 VAL MG2 3.50 (# 966:20 Preassigned) &rst ixpk= 966, iat= 136, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 144, 145, 146, &end # # 17 MET HA 17 MET HG+ 4.50 (# 967:20 Preassigned) &rst ixpk= 967, iat= 241, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 246, 247, &end # # 17 MET HA 17 MET HG- 4.50 (# 968:20 Preassigned) &rst ixpk= 968, iat= 241, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 246, 247, &end # # 0 AMB 20-2:969 19 LEU HG 4.50 (# 969:20 Single Ambig) &rst ixpk= 969, iat= -1, 276, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 271, 223, 224, &end # # 0 AMB 20-2:971 23 GLU HG- 3.50 (# 971:20 Single Ambig) &rst ixpk= 971, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 333,2689, igr2= 338, 339, &end # # 27 ILE HA 27 ILE HG1- 6.00 (# 972:20 Unique) &rst ixpk= 972, iat= 407, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2= 415, 416, &end # # 28 LEU HA 28 LEU HG 4.50 (# 973:20 Unique) &rst ixpk= 973, iat= 426, 431, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 31 MET HA 31 MET HG+ 4.50 (# 974:20 Unique) &rst ixpk= 974, iat= 477, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 482, 483, &end # # 31 MET HA 31 MET HG- 3.50 (# 975:20 Unique) &rst ixpk= 975, iat= 477, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 482, 483, &end # # 0 AMB 20-2:976 0 AMB 20-1:976 4.50 (# 976:20 Double Ambig) &rst ixpk= 976, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 496, 426, igr2= 501, 502,1169, &end # # 32 LYS HA 32 LYS HG- 3.50 (# 977:20 Unique) &rst ixpk= 977, iat= 496, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 501, 502, &end # # 0 AMB 20-2:978 72 LEU MDY 3.50 (# 978:20 Single Ambig) &rst ixpk= 978, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1053, 983, igr2=1152,1153,1154,1156,1157,1158, &end # # 0 AMB 20-2:979 0 AMB 20-1:979 3.50 (# 979:20 Double Ambig) &rst ixpk= 979, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.77, r4= 6.52, igr1= 951, 952, 951, 952, 546, igr2= 701, 702, 551, 552, &end # # 0 AMB 20-2:980 35 MET HG- 3.50 (# 980:20 Single Ambig) &rst ixpk= 980, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 546, 719, igr2= 551, 552, &end # # 0 AMB 20-2:981 36 LYS HG+ 3.50 (# 981:20 Single Ambig) &rst ixpk= 981, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1= 565,1108,1109,1108,1109, igr2= 570, 571, &end # # 0 AMB 20-2:982 36 LYS HG- 3.50 (# 982:20 Single Ambig) &rst ixpk= 982, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1= 565,1108,1109,1108,1109, igr2= 570, 571, &end # # 0 AMB 20-2:984 0 AMB 20-1:984 3.50 (# 984:20 Double Ambig) &rst ixpk= 984, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 699,2286, igr2= 704, 705,2274,2275, &end # # 44 GLN HA 44 GLN HG- 3.50 (# 985:20 Unique) &rst ixpk= 985, iat= 699, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 704, 705, &end # # 48 VAL HA 48 VAL MGX 3.50 (# 986:20 Unique) &rst ixpk= 986, iat= 756, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 760, 761, 762, 764, 765, 766, &end # # 48 VAL HA 48 VAL MGY 3.50 (# 987:20 Preassigned) &rst ixpk= 987, iat= 756, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 760, 761, 762, 764, 765, 766, &end # # 49 GLN HA 49 GLN QG 3.50 (# 988:20 Unique) &rst ixpk= 988, iat= 772, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 777, 778, &end # # 49 GLN HA 49 GLN QG 3.50 (# 989:20 Unique) &rst ixpk= 989, iat= 772, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 777, 778, &end # # 52 THR HA 52 THR MG2 3.50 (# 990:20 Preassigned) &rst ixpk= 990, iat= 820, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 824, 825, 826, &end # # 0 AMB 20-2:991 56 THR MG2 3.50 (# 991:20 Single Ambig) &rst ixpk= 991, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 888, 890, igr2= 892, 893, 894, &end # # 0 AMB 20-2:992 57 GLU HG+ 4.50 (# 992:20 Single Ambig) &rst ixpk= 992, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 902, 756, igr2= 907, 908, &end # # 0 AMB 20-2:993 57 GLU HG- 4.50 (# 993:20 Single Ambig) &rst ixpk= 993, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 902, 756, igr2= 907, 908, &end # # 64 VAL HA 64 VAL MG1 3.50 (# 994:20 Unique) &rst ixpk= 994, iat=1013, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1017,1018,1019, &end # # 67 LYS HA 67 LYS HG+ 3.50 (# 995:20 Unique) &rst ixpk= 995, iat=1075, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1080,1081, &end # # 67 LYS HA 67 LYS HG- 3.50 (# 996:20 Unique) &rst ixpk= 996, iat=1075, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1080,1081, &end # # 69 PRO HA 69 PRO HG- 3.50 (# 997:20 Unique) &rst ixpk= 997, iat=1117, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1111,1112, &end # # 0 AMB 20-2:998 74 LYS HG+ 3.50 (# 998:20 Single Ambig) &rst ixpk= 998, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1183,1135, igr2=1188,1189, &end # # 0 AMB 20-2:999 74 LYS HG- 3.50 (# 999:20 Single Ambig) &rst ixpk= 999, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1183,1135, igr2=1188,1189, &end # # 76 VAL HA 76 VAL MG1 3.50 (# 1000:20 Preassigned) &rst ixpk= 1000, iat=1222, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1226,1227,1228, &end # # 76 VAL HA 76 VAL MG2 3.50 (# 1001:20 Preassigned) &rst ixpk= 1001, iat=1222, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1230,1231,1232, &end # # 0 AMB 20-2:1002 79 MET HG+ 4.50 (# 1002:20 Single Ambig) &rst ixpk= 1002, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1277, 811, 812, igr2=1282,1283, &end # # 0 AMB 20-2:1003 79 MET HG- 3.50 (# 1003:20 Single Ambig) &rst ixpk= 1003, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1277, 811, 812, igr2=1282,1283, &end # # 80 LEU HA 80 LEU HG 6.00 (# 1004:20 Unique) &rst ixpk= 1004, iat=1296,1301, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 20-2:1006 85 THR MG2 3.50 (# 1006:20 Single Ambig) &rst ixpk= 1006, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1381,2454,2455, igr2=1385,1386,1387, &end # # 89 ILE HA 89 ILE HG1- 4.50 (# 1007:20 Unique) &rst ixpk= 1007, iat=1432, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1440,1441, &end # # 89 ILE HA 89 ILE MG2 3.50 (# 1008:20 Preassigned) &rst ixpk= 1008, iat=1432, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1436,1437,1438, &end # # 0 AMB 20-2:1009 0 AMB 20-1:1009 3.50 (# 1009:20 Double Ambig) &rst ixpk= 1009, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1=1486,1207,1208, igr2=1490,1491,1492,1188,1189, &end # # 94 THR HA 94 THR MG2 3.50 (# 1010:20 Unique) &rst ixpk= 1010, iat=1512, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1516,1517,1518, &end # # 95 GLU HA 95 GLU QG 3.50 (# 1011:20 Unique) &rst ixpk= 1011, iat=1526, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1531,1532, &end # # 95 GLU HA 95 GLU QG 3.50 (# 1012:20 Unique) &rst ixpk= 1012, iat=1526, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1531,1532, &end # # 96 VAL HA 96 VAL MG2 3.50 (# 1013:20 Preassigned) &rst ixpk= 1013, iat=1541, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1549,1550,1551, &end # # 96 VAL HA 96 VAL MG1 3.50 (# 1014:20 Unique) &rst ixpk= 1014, iat=1541, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1545,1546,1547, &end # # 99 GLU HA 0 AMB 20-1:1015 3.50 (# 1015:20 Single Ambig) &rst ixpk= 1015, iat=1601, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr2=1606,1607,1606,1607, &end # # 99 GLU HA 0 AMB 20-1:1016 3.50 (# 1016:20 Single Ambig) &rst ixpk= 1016, iat=1601, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr2=1606,1607,1606,1607, &end # # 0 AMB 20-2:1017 0 AMB 20-1:1017 3.50 (# 1017:20 Double Ambig) &rst ixpk= 1017, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1616,2722, igr2=1621,1622,2712,2713, &end # # 0 AMB 20-2:1018 0 AMB 20-1:1018 3.50 (# 1018:20 Double Ambig) &rst ixpk= 1018, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1616,2722, igr2=1621,1622,2712,2713, &end # # 0 AMB 20-2:1019 101 LEU HG 3.50 (# 1019:20 Single Ambig) &rst ixpk= 1019, iat= -1,1636, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1631,1577, &end # # 105 PRO HA 105 PRO QG 3.50 (# 1020:20 Unique) &rst ixpk= 1020, iat=1699, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1693,1694, &end # # 108 THR HA 108 THR MG2 3.50 (# 1021:20 Unique) &rst ixpk= 1021, iat=1727, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1731,1732,1733, &end # # 111 LEU HA 111 LEU HG 4.50 (# 1022:20 Unique) &rst ixpk= 1022, iat=1779,1784, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 112 ILE HA 112 ILE HG1+ 4.50 (# 1023:20 Unique) &rst ixpk= 1023, iat=1798, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1806,1807, &end # # 112 ILE HA 112 ILE HG1- 4.50 (# 1024:20 Unique) &rst ixpk= 1024, iat=1798, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1806,1807, &end # # 113 ILE HA 113 ILE HG1+ 4.50 (# 1025:20 Unique) &rst ixpk= 1025, iat=1817, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1825,1826, &end # # 113 ILE HA 113 ILE HG1- 4.50 (# 1026:20 Unique) &rst ixpk= 1026, iat=1817, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1825,1826, &end # # 113 ILE HA 113 ILE MG2 3.50 (# 1027:20 Preassigned) &rst ixpk= 1027, iat=1817, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1821,1822,1823, &end # # 114 ILE HA 114 ILE HG1+ 4.50 (# 1028:20 Unique) &rst ixpk= 1028, iat=1836, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1844,1845, &end # # 114 ILE HA 114 ILE HG1- 4.50 (# 1029:20 Unique) &rst ixpk= 1029, iat=1836, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1844,1845, &end # # 0 AMB 20-2:1030 0 AMB 20-1:1030 3.50 (# 1030:20 Double Ambig) &rst ixpk= 1030, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1888,2337, 46, igr2=1893,1894, 77, 78, &end # # 0 AMB 20-2:1031 0 AMB 20-1:1031 3.50 (# 1031:20 Double Ambig) &rst ixpk= 1031, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1888,2337, 46, igr2=1893,1894, 77, 78, &end # # 0 AMB 20-2:1032 120 THR MG2 2.70 (# 1032:20 Single Ambig) &rst ixpk= 1032, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.64, r4= 4.39, igr1=1913,1334, igr2=1917,1918,1919, &end # # 0 AMB 20-2:1033 0 AMB 20-1:1033 3.50 (# 1033:20 Double Ambig) &rst ixpk= 1033, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1=2158,1971,2184,1957,2623, igr2=2647,1979,1980, &end # # 125 ILE HA 125 ILE MG2 3.50 (# 1034:20 Unique) &rst ixpk= 1034, iat=1971, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1975,1976,1977, &end # # 129 LYS HA 129 LYS QG 4.50 (# 1035:20 Preassigned) &rst ixpk= 1035, iat=2022, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2027,2028, &end # # 0 AMB 20-2:1036 0 AMB 20-1:1036 3.50 (# 1036:20 Double Ambig) &rst ixpk= 1036, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2056,1145,1117, igr2=2064,2065,1150, &end # # 131 ILE HA 131 ILE MG2 3.50 (# 1037:20 Unique) &rst ixpk= 1037, iat=2056, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2060,2061,2062, &end # # 0 AMB 20-2:1038 0 AMB 20-1:1038 3.50 (# 1038:20 Double Ambig) &rst ixpk= 1038, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.98, r4= 6.73, igr1=2836, 262, 263,2075,2056, igr2=2886,2887, 276,2083,2084, &end # # 0 AMB 20-2:1039 132 ILE HG1- 3.50 (# 1039:20 Single Ambig) &rst ixpk= 1039, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2075,2056, igr2=2083,2084, &end # # 135 ILE HA 135 ILE HG1+ 4.50 (# 1040:20 Unique) &rst ixpk= 1040, iat=2139, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2147,2148, &end # # 135 ILE HA 135 ILE HG1- 4.50 (# 1041:20 Unique) &rst ixpk= 1041, iat=2139, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2147,2148, &end # # 135 ILE HA 135 ILE MG2 3.50 (# 1042:20 Unique) &rst ixpk= 1042, iat=2139, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2143,2144,2145, &end # # 0 AMB 20-2:1043 0 AMB 20-1:1043 3.50 (# 1043:20 Double Ambig) &rst ixpk= 1043, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.77, r4= 6.52, igr1=2158, 223, 224,1763, igr2=2166,2167, 276,2083,2084, &end # # 0 AMB 20-2:1044 0 AMB 20-1:1044 4.50 (# 1044:20 Double Ambig) &rst ixpk= 1044, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1= 223, 224,2158, igr2= 278, 279, 280, 282, 283, 284,2166,2167, &end # # 0 AMB 20-2:1045 136 ILE MG2 3.50 (# 1045:20 Single Ambig) &rst ixpk= 1045, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2158,2184, igr2=2162,2163,2164, &end # # 138 ILE HA 138 ILE HG1+ 3.50 (# 1046:20 Unique) &rst ixpk= 1046, iat=2184, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2192,2193, &end # # 138 ILE HA 138 ILE HG1- 4.50 (# 1047:20 Unique) &rst ixpk= 1047, iat=2184, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2192,2193, &end # # 138 ILE HA 138 ILE MG2 3.50 (# 1048:20 Unique) &rst ixpk= 1048, iat=2184, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2188,2189,2190, &end # # 0 AMB 20-2:1049 0 AMB 20-1:1049 3.50 (# 1049:20 Double Ambig) &rst ixpk= 1049, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.77, r4= 6.52, igr1=2024,2025,2024,2025,2210, igr2=2027,2028,2215,2216, &end # # 143 GLN HA 143 GLN HG+ 3.50 (# 1051:20 Unique) &rst ixpk= 1051, iat=2269, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2274,2275, &end # # 143 GLN HA 143 GLN HG- 3.50 (# 1052:20 Unique) &rst ixpk= 1052, iat=2269, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2274,2275, &end # # 144 THR HA 144 THR MG2 3.50 (# 1053:20 Unique) &rst ixpk= 1053, iat=2286, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2290,2291,2292, &end # # 0 AMB 20-2:1054 0 AMB 20-1:1054 3.50 (# 1054:20 Double Ambig) &rst ixpk= 1054, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=2865,2300, igr2=2928,2929,2305,2306, &end # # 145 LYS HA 145 LYS HG- 3.50 (# 1055:20 Unique) &rst ixpk= 1055, iat=2300, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2305,2306, &end # # 0 AMB 20-2:1056 146 GLU HG+ 3.50 (# 1056:20 Single Ambig) &rst ixpk= 1056, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2322,2339,2340, igr2=2327,2328, &end # # 0 AMB 20-2:1057 0 AMB 20-1:1057 3.50 (# 1057:20 Double Ambig) &rst ixpk= 1057, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2339,2340,2322, igr2=1893,1894,2327,2328, &end # # 0 AMB 20-2:1058 0 AMB 20-1:1058 3.50 (# 1058:20 Double Ambig) &rst ixpk= 1058, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.47, r4= 7.22, igr1=3020,2348,2722,2269,1616, igr2=3025,3026,2353,2354,2712,2713,1606,1607, &end # # 149 GLU HA 149 GLU HG+ 3.50 (# 1059:20 Unique) &rst ixpk= 1059, iat=2365, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2370,2371, &end # # 149 GLU HA 149 GLU HG+ 3.50 (# 1060:20 Unique) &rst ixpk= 1060, iat=2365, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2370,2371, &end # # 153 LYS HA 153 LYS HG+ 3.50 (# 1061:20 Preassigned) &rst ixpk= 1061, iat=2430, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2435,2436, &end # # 0 AMB 20-2:1063 0 AMB 20-1:1063 3.50 (# 1063:20 Double Ambig) &rst ixpk= 1063, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=3020,2348,2269, igr2=3025,3026,2353,2354, &end # # 165 ILE HA 165 ILE MG2 3.50 (# 1065:20 Unique) &rst ixpk= 1065, iat=2623, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2627,2628,2629, &end # # 170 GLU HA 170 GLU HG+ 3.50 (# 1067:20 Unique) &rst ixpk= 1067, iat=2707, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2712,2713, &end # # 170 GLU HA 170 GLU HG- 3.50 (# 1068:20 Unique) &rst ixpk= 1068, iat=2707, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2712,2713, &end # # 0 AMB 20-2:1069 0 AMB 20-1:1069 3.50 (# 1069:20 Double Ambig) &rst ixpk= 1069, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.47, r4= 7.22, igr1= 46, 628,2203,2204,2382, igr2= 54, 55,1083,1084,2218,2219,2438,2439, &end # # 172 LEU HA 172 LEU HG 4.50 (# 1070:20 Unique) &rst ixpk= 1070, iat=2744,2749, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:1071 173 LYS QG 3.50 (# 1071:20 Single Ambig) &rst ixpk= 1071, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2763,2722, igr2=2768,2769, &end # # 175 LEU HA 175 LEU HG 4.50 (# 1072:20 Preassigned) &rst ixpk= 1072, iat=2797,2802, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:1073 0 AMB 20-1:1073 3.50 (# 1073:20 Double Ambig) &rst ixpk= 1073, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=3020,2348,2850, igr2=3025,3026,3025,3026,2353,2354,2353,2354,2855,2856, &end # # 0 AMB 20-2:1074 0 AMB 20-1:1074 3.50 (# 1074:20 Double Ambig) &rst ixpk= 1074, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=2348,2850, igr2=2353,2354,2855,2856, &end # # 0 AMB 20-2:1075 0 AMB 20-1:1075 3.50 (# 1075:20 Double Ambig) &rst ixpk= 1075, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2865,1117, igr2=2870,1169, &end # # 180 GLN HA 180 GLN QG 3.50 (# 1076:20 Unique) &rst ixpk= 1076, iat=2884, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2889,2890, &end # # 183 ILE HA 0 AMB 20-1:1077 3.50 (# 1077:20 Single Ambig) &rst ixpk= 1077, iat=2945, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr2=2953,2954,2931,2932, &end # # 0 AMB 20-2:1078 185 VAL MGX 3.50 (# 1078:20 Single Ambig) &rst ixpk= 1078, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2985,3001, igr2=2989,2990,2991,2993,2994,2995, &end # # 0 AMB 20-2:1080 0 AMB 20-1:1080 3.50 (# 1080:20 Double Ambig) &rst ixpk= 1080, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=3001,3020,2484,2485, igr2=3005,3006,3007,2079,2080,2081, &end # # 0 AMB 20-2:1081 26 LYS HA 4.50 (# 1081:20 Single Ambig) &rst ixpk= 1081, iat= -1, 385, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 396, 397,2690, &end # # 0 AMB 20-2:1082 32 LYS HA 4.50 (# 1082:20 Single Ambig) &rst ixpk= 1082, iat= -1, 496, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 507, 508, 477, &end # # 37 LYS QE 37 LYS HA 6.00 (# 1083:20 Unique) &rst ixpk= 1083, iat= -1, 587, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 598, 599, &end # # 0 AMB 20-2:1084 0 AMB 20-1:1084 4.50 (# 1084:20 Double Ambig) &rst ixpk= 1084, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1= 951, 952, 951, 952, 877, 878,1086,1087, 719, igr2= 699, 866, &end # # 145 LYS QE 145 LYS HA 4.50 (# 1087:20 Unique) &rst ixpk= 1087, iat= -1,2300, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2311,2312, &end # # 0 AMB 20-2:1089 0 AMB 20-1:1089 6.00 (# 1089:20 Double Ambig) &rst ixpk= 1089, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.97, r4=10.72, igr1=2441,2442, 530, 576, 577,2454,2455, igr2=2430, 518,1123, &end # # 0 AMB 20-2:1090 173 LYS HA 3.50 (# 1090:20 Single Ambig) &rst ixpk= 1090, iat= -1,2763, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2774,2775,2818,2819, &end # # 0 AMB 20-2:1091 173 LYS HA 3.50 (# 1091:20 Single Ambig) &rst ixpk= 1091, iat= -1,2763, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2774,2775,2818,2819, &end # # 74 LYS QE 74 LYS HA 6.00 (# 1092:20 Unique) &rst ixpk= 1092, iat= -1,1183, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1194,1195, &end # # 0 AMB 20-2:1093 0 AMB 20-1:1093 3.50 (# 1093:20 Double Ambig) &rst ixpk= 1093, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 46,2797, igr2= 57, 58,2612,2613, &end # # 0 AMB 20-2:1094 0 AMB 20-1:1094 3.50 (# 1094:20 Double Ambig) &rst ixpk= 1094, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1=2707,2430,2482,2529, igr2= 396, 397,2504,2505, &end # # 32 LYS HA 32 LYS QE 4.50 (# 1096:20 Unique) &rst ixpk= 1096, iat= 496, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 507, 508, &end # # 0 AMB 20-2:1097 36 LYS HE+ 6.00 (# 1097:20 Single Ambig) &rst ixpk= 1097, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.49, r4= 9.24, igr1=1108,1109,1108,1109, igr2= 576, 577, &end # # 0 AMB 20-2:1098 0 AMB 20-1:1098 4.50 (# 1098:20 Double Ambig) &rst ixpk= 1098, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1135,1108,1109,1108,1109, igr2=1194,1195, 576, 577, &end # # 0 AMB 20-2:1099 0 AMB 20-1:1099 4.50 (# 1099:20 Double Ambig) &rst ixpk= 1099, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2850, 518,2923, igr2=2912,2913, 598, 599, &end # # 0 AMB 20-2:1100 0 AMB 20-1:1100 4.50 (# 1100:20 Double Ambig) &rst ixpk= 1100, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1=1108,1109,2901, 587, igr2= 576, 577,2912,2913, 598, 599, &end # # 0 AMB 20-2:1101 0 AMB 20-1:1101 4.50 (# 1101:20 Double Ambig) &rst ixpk= 1101, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.07, r4= 7.82, igr1=2565, 866, 699, igr2=2120, 877, 878,1086,1087, &end # # 0 AMB 20-2:1102 0 AMB 20-1:1102 3.50 (# 1102:20 Double Ambig) &rst ixpk= 1102, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1= 971, 972,1108,1109,1029,1135, igr2=1040,1041,1099,1100, &end # # 0 AMB 20-2:1103 65 LYS HE- 3.50 (# 1103:20 Single Ambig) &rst ixpk= 1103, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 971, 972,1029, igr2=1040,1041, &end # # 0 AMB 20-2:1104 0 AMB 20-1:1104 3.50 (# 1104:20 Double Ambig) &rst ixpk= 1104, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=2493,2601, igr2=2504,2505,2612,2613, &end # # 0 AMB 20-2:1105 0 AMB 20-1:1105 3.50 (# 1105:20 Double Ambig) &rst ixpk= 1105, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.47, r4= 7.22, igr1=2601,2675,2523,1238, igr2=2612,2613,2221,2222,2504,2505,1249,1250,2733,2734, &end # # 0 AMB 20-2:1107 0 AMB 20-1:1107 3.50 (# 1107:20 Double Ambig) &rst ixpk= 1107, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=2024,2025,2024,2025, 68, 69, igr2=2033,2034, 57, 58, &end # # 153 LYS HA 153 LYS HE+ 6.00 (# 1110:20 Preassigned) &rst ixpk= 1110, iat=2430, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2=2441,2442, &end # # 0 AMB 20-2:1111 0 AMB 20-1:1111 3.50 (# 1111:20 Double Ambig) &rst ixpk= 1111, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=2380,2002, igr2=2441,2442,2033,2034, &end # # 0 AMB 20-2:1112 0 AMB 20-1:1112 4.50 (# 1112:20 Double Ambig) &rst ixpk= 1112, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=2722,2550, igr2=2733,2734,2612,2613, &end # # 39 SER HA 67 LYS QE 6.00 (# 1113:20 Unique) &rst ixpk= 1113, iat= 628, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2=1086,1087, &end # # 0 AMB 20-2:1114 0 AMB 20-1:1114 3.50 (# 1114:20 Double Ambig) &rst ixpk= 1114, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.24, r4= 6.99, igr1=1135,1108,1109,2865, igr2=1194,1195, 576, 577, 576, 577,2934,2935, &end # # 0 AMB 20-2:1115 0 AMB 20-1:1115 4.50 (# 1115:20 Double Ambig) &rst ixpk= 1115, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 44, 66, 235, igr2= 35, 809, &end # # 6 ASN HN 5 GLY HA+ 3.50 (# 1117:20 Unique) &rst ixpk= 1117, iat= 73, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 68, 69, &end # # 0 AMB 20-2:1118 0 AMB 20-1:1118 3.50 (# 1118:20 Double Ambig) &rst ixpk= 1118, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 73,2201, igr2= 68, 69,2203,2204, &end # # 8 ASP HN 7 VAL HA 3.50 (# 1119:20 Unique) &rst ixpk= 1119, iat= 103, 89, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 10 VAL HN 9 LEU HA 3.50 (# 1121:20 Unique) &rst ixpk= 1121, iat= 134, 117, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 11 PHE HN 10 VAL HA 3.50 (# 1122:20 Unique) &rst ixpk= 1122, iat= 150, 136, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 12 LEU HN 11 PHE HA 3.50 (# 1123:20 Unique) &rst ixpk= 1123, iat= 170, 152, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:1124 12 LEU HA 3.50 (# 1124:20 Single Ambig) &rst ixpk= 1124, iat= -1, 172, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 189, 754, &end # # 14 ASP HN 13 PHE HA 3.50 (# 1125:20 Unique) &rst ixpk= 1125, iat= 209, 191, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 16 SER HN 15 GLY HA+ 6.00 (# 1126:20 Unique) &rst ixpk= 1126, iat= 228, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2= 223, 224, &end # # 16 SER HN 15 GLY HA- 6.00 (# 1127:20 Unique) &rst ixpk= 1127, iat= 228, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2= 223, 224, &end # # 17 MET HN 16 SER HA 3.50 (# 1128:20 Unique) &rst ixpk= 1128, iat= 239, 230, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:1129 0 AMB 20-1:1129 3.50 (# 1129:20 Double Ambig) &rst ixpk= 1129, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 258,1162, 300, 301, 269,1181, 923, 931,1313, igr2= 241,1145, &end # # 0 AMB 20-2:1130 0 AMB 20-1:1130 3.50 (# 1130:20 Double Ambig) &rst ixpk= 1130, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1=1313, 258, 300, 301, 269, igr2= 230, 260, &end # # 22 ASP HN 21 PRO HA 6.00 (# 1132:20 Unique) &rst ixpk= 1132, iat= 319, 315, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 20-2:1133 22 ASP HA 3.50 (# 1133:20 Single Ambig) &rst ixpk= 1133, iat= -1, 321, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 331, 378, 379, &end # # 0 AMB 20-2:1134 23 GLU HA 4.50 (# 1134:20 Single Ambig) &rst ixpk= 1134, iat= -1, 333, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 346, 366, &end # # 0 AMB 20-2:1135 0 AMB 20-1:1135 3.50 (# 1135:20 Double Ambig) &rst ixpk= 1135, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2795, 383, 405, igr2=2744, 368, &end # # 0 AMB 20-2:1136 27 ILE HA 4.50 (# 1136:20 Single Ambig) &rst ixpk= 1136, iat= -1, 407, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1= 424, 463, 471,2693,2701, &end # # 29 ASP HN 28 LEU HA 4.50 (# 1137:20 Unique) &rst ixpk= 1137, iat= 443, 426, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:1138 0 AMB 20-1:1138 3.50 (# 1138:20 Double Ambig) &rst ixpk= 1138, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1121, 455, 494,1143, igr2=1123, 445, &end # # 0 AMB 20-2:1139 30 PHE HA 3.50 (# 1139:20 Single Ambig) &rst ixpk= 1139, iat= -1, 457, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 463, 471, 475, &end # # 33 ASP HN 32 LYS HA 4.50 (# 1140:20 Unique) &rst ixpk= 1140, iat= 516, 496, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:1141 0 AMB 20-1:1141 3.50 (# 1141:20 Double Ambig) &rst ixpk= 1141, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 528,2411, 494, igr2= 518,2430, &end # # 35 MET HN 34 VAL HA 4.50 (# 1142:20 Unique) &rst ixpk= 1142, iat= 544, 530, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 36 LYS HN 35 MET HA 4.50 (# 1143:20 Unique) &rst ixpk= 1143, iat= 563, 546, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 37 LYS HN 36 LYS HA 3.50 (# 1144:20 Unique) &rst ixpk= 1144, iat= 585, 565, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:1145 0 AMB 20-1:1145 3.50 (# 1145:20 Double Ambig) &rst ixpk= 1145, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2279,2280, 607, igr2=2210, 587, &end # # 39 SER HN 38 LEU HA 3.50 (# 1146:20 Unique) &rst ixpk= 1146, iat= 626, 609, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 40 ASN HN 39 SER HA 3.50 (# 1147:20 Unique) &rst ixpk= 1147, iat= 637, 628, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 41 THR HN 40 ASN HA 4.50 (# 1148:20 Unique) &rst ixpk= 1148, iat= 651, 639, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 44 GLN HN 43 TYR HA 3.50 (# 1150:20 Unique) &rst ixpk= 1150, iat= 697, 678, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 45 PHE HN 44 GLN HA 3.50 (# 1151:20 Unique) &rst ixpk= 1151, iat= 714, 699, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 46 ALA HN 45 PHE HA 3.50 (# 1152:20 Unique) &rst ixpk= 1152, iat= 734, 716, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 47 ALA HN 46 ALA HA 3.50 (# 1153:20 Unique) &rst ixpk= 1153, iat= 744, 736, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 49 GLN HN 48 VAL HA 3.50 (# 1154:20 Unique) &rst ixpk= 1154, iat= 770, 756, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 50 PHE HN 49 GLN HA 3.50 (# 1155:20 Unique) &rst ixpk= 1155, iat= 787, 772, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 51 SER HN 50 PHE HA 3.50 (# 1156:20 Unique) &rst ixpk= 1156, iat= 807, 789, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 53 SER HN 52 THR HA 6.00 (# 1158:20 Unique) &rst ixpk= 1158, iat= 832, 820, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 20-2:1159 53 SER HA 3.50 (# 1159:20 Single Ambig) &rst ixpk= 1159, iat= -1, 834, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 843,1374,1375, &end # # 55 LYS HN 54 TYR HA 3.50 (# 1160:20 Unique) &rst ixpk= 1160, iat= 864, 845, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 56 THR HN 55 LYS HA 3.50 (# 1161:20 Unique) &rst ixpk= 1161, iat= 886, 866, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:1162 56 THR HA 3.50 (# 1162:20 Single Ambig) &rst ixpk= 1162, iat= -1, 888, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 900, 886, &end # # 0 AMB 20-2:1163 57 GLU HA 3.50 (# 1163:20 Single Ambig) &rst ixpk= 1163, iat= -1, 902, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 915, 782, 783, &end # # 59 ASP HN 58 PHE HA 3.50 (# 1164:20 Unique) &rst ixpk= 1164, iat= 935, 917, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:1165 60 PHE HA 3.50 (# 1165:20 Single Ambig) &rst ixpk= 1165, iat= -1, 949, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 967,1011, &end # # 0 AMB 20-2:1166 61 SER HA 3.50 (# 1166:20 Single Ambig) &rst ixpk= 1166, iat= -1, 969, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 967,1011, &end # # 63 TYR HN 62 ASP HA 4.50 (# 1167:20 Unique) &rst ixpk= 1167, iat= 990, 980, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 64 VAL HN 63 TYR HA 4.50 (# 1168:20 Unique) &rst ixpk= 1168, iat=1011, 992, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 65 LYS HN 64 VAL HA 3.50 (# 1169:20 Unique) &rst ixpk= 1169, iat=1027,1013, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 66 TRP HN 65 LYS HA 3.50 (# 1170:20 Unique) &rst ixpk= 1170, iat=1049,1029, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:1171 0 AMB 20-1:1171 3.50 (# 1171:20 Double Ambig) &rst ixpk= 1171, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 665,1073, igr2= 667,1051, &end # # 0 AMB 20-2:1172 0 AMB 20-1:1172 3.50 (# 1172:20 Double Ambig) &rst ixpk= 1172, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1095, 331, igr2=1075, 333, &end # # 0 AMB 20-2:1173 69 PRO HA 3.50 (# 1173:20 Single Ambig) &rst ixpk= 1173, iat= -1,1117, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1143,1121, &end # # 0 AMB 20-2:1174 0 AMB 20-1:1174 3.50 (# 1174:20 Double Ambig) &rst ixpk= 1174, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1133, 424, igr2=1123, 445, &end # # 72 LEU HN 71 ALA HA 3.50 (# 1175:20 Unique) &rst ixpk= 1175, iat=1143,1135, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:1176 0 AMB 20-1:1176 3.50 (# 1176:20 Double Ambig) &rst ixpk= 1176, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 258,1162, 300, 301, 269,1181, igr2= 241,1145, &end # # 77 LYS HN 76 VAL HA 3.50 (# 1178:20 Unique) &rst ixpk= 1178, iat=1236,1222, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 78 HIS HN 77 LYS HA 3.50 (# 1179:20 Unique) &rst ixpk= 1179, iat=1258,1238, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 79 MET HN 78 HIS HA 3.50 (# 1180:20 Unique) &rst ixpk= 1180, iat=1275,1260, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 80 LEU HN 79 MET HA 3.50 (# 1181:20 Unique) &rst ixpk= 1181, iat=1294,1277, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 81 LEU HN 80 LEU HA 3.50 (# 1182:20 Unique) &rst ixpk= 1182, iat=1313,1296, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 82 LEU HN 81 LEU HA 4.50 (# 1183:20 Unique) &rst ixpk= 1183, iat=1332,1315, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 83 THR HN 82 LEU HA 3.50 (# 1184:20 Unique) &rst ixpk= 1184, iat=1351,1334, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 85 THR HN 0 AMB 20-1:1185 3.50 (# 1185:20 Single Ambig) &rst ixpk= 1185, iat=1379, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1903,1367, &end # # 86 PHE HN 85 THR HA 6.00 (# 1186:20 Unique) &rst ixpk= 1186, iat=1393,1381, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 87 GLY HN 86 PHE HA 4.50 (# 1187:20 Unique) &rst ixpk= 1187, iat=1413,1395, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 88 ALA HN 87 GLY HA+ 4.50 (# 1188:20 Unique) &rst ixpk= 1188, iat=1420, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1415,1416, &end # # 88 ALA HN 87 GLY HA- 3.50 (# 1189:20 Unique) &rst ixpk= 1189, iat=1420, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1415,1416, &end # # 90 ASN HN 89 ILE HA 4.50 (# 1190:20 Unique) &rst ixpk= 1190, iat=1449,1432, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:1191 90 ASN HA 3.50 (# 1191:20 Single Ambig) &rst ixpk= 1191, iat= -1,1451, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1458,1459,1510, &end # # 94 THR HN 93 ALA HA 4.50 (# 1192:20 Unique) &rst ixpk= 1192, iat=1510,1502, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 95 GLU HN 94 THR HA 4.50 (# 1193:20 Unique) &rst ixpk= 1193, iat=1524,1512, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:1194 95 GLU HA 3.50 (# 1194:20 Single Ambig) &rst ixpk= 1194, iat= -1,1526, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1539,1555, &end # # 0 AMB 20-2:1195 96 VAL HA 3.50 (# 1195:20 Single Ambig) &rst ixpk= 1195, iat= -1,1541, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1539,1555, &end # # 0 AMB 20-2:1196 0 AMB 20-1:1196 3.50 (# 1196:20 Double Ambig) &rst ixpk= 1196, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1575,3033, igr2=1557,2964, &end # # 101 LEU HN 100 GLU HA 3.50 (# 1197:20 Unique) &rst ixpk= 1197, iat=1629,1616, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 102 GLY HN 101 LEU HA 4.50 (# 1198:20 Unique) &rst ixpk= 1198, iat=1648,1631, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:1199 0 AMB 20-1:1199 4.50 (# 1199:20 Double Ambig) &rst ixpk= 1199, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.14, r4= 7.89, igr1=2279,2280,2247,1655, igr2=2203,2204,1650,1651, &end # # 103 ALA HN 102 GLY HA- 4.50 (# 1200:20 Unique) &rst ixpk= 1200, iat=1655, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1650,1651, &end # # 104 ARG HN 103 ALA HA 3.50 (# 1201:20 Unique) &rst ixpk= 1201, iat=1665,1657, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 106 ASP HN 105 PRO HA 3.50 (# 1202:20 Unique) &rst ixpk= 1202, iat=1703,1699, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:1203 0 AMB 20-1:1203 3.50 (# 1203:20 Double Ambig) &rst ixpk= 1203, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1715,2563, igr2=1705,2493, &end # # 108 THR HN 107 ALA HA 3.50 (# 1204:20 Unique) &rst ixpk= 1204, iat=1725,1717, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 109 LYS HN 108 THR HA 3.50 (# 1205:20 Unique) &rst ixpk= 1205, iat=1739,1727, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 111 LEU HN 110 VAL HA 3.50 (# 1207:20 Unique) &rst ixpk= 1207, iat=1777,1763, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 113 ILE HN 112 ILE HA 3.50 (# 1208:20 Unique) &rst ixpk= 1208, iat=1815,1798, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 114 ILE HN 113 ILE HA 3.50 (# 1209:20 Unique) &rst ixpk= 1209, iat=1834,1817, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:1210 114 ILE HA 3.50 (# 1210:20 Single Ambig) &rst ixpk= 1210, iat= -1,1836, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1853,2156, &end # # 116 ASP HN 115 THR HA 4.50 (# 1211:20 Unique) &rst ixpk= 1211, iat=1867,1855, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 117 GLY HN 116 ASP HA 4.50 (# 1212:20 Unique) &rst ixpk= 1212, iat=1879,1869, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 118 GLU HN 117 GLY HA+ 3.50 (# 1213:20 Unique) &rst ixpk= 1213, iat=1886, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1881,1882, &end # # 118 GLU HN 117 GLY HA- 3.50 (# 1214:20 Unique) &rst ixpk= 1214, iat=1886, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1881,1882, &end # # 0 AMB 20-2:1215 0 AMB 20-1:1215 2.70 (# 1215:20 Double Ambig) &rst ixpk= 1215, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.64, r4= 4.39, igr1=1901, 66, 44, igr2=1888, 46, &end # # 120 THR HN 119 ALA HA 3.50 (# 1216:20 Unique) &rst ixpk= 1216, iat=1911,1903, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 121 ASP HN 120 THR HA 4.50 (# 1217:20 Unique) &rst ixpk= 1217, iat=1925,1913, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 122 SER HN 121 ASP HA 3.50 (# 1218:20 Unique) &rst ixpk= 1218, iat=1937,1927, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 123 GLY HN 122 SER HA 3.50 (# 1219:20 Unique) &rst ixpk= 1219, iat=1948,1939, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 124 ASN HN 123 GLY HA+ 3.50 (# 1220:20 Unique) &rst ixpk= 1220, iat=1955, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1950,1951, &end # # 124 ASN HN 123 GLY HA- 3.50 (# 1221:20 Unique) &rst ixpk= 1221, iat=1955, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1950,1951, &end # # 0 AMB 20-2:1222 124 ASN HA 3.50 (# 1222:20 Single Ambig) &rst ixpk= 1222, iat= -1,1957, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1969,1988, &end # # 0 AMB 20-2:1223 0 AMB 20-1:1223 3.50 (# 1223:20 Double Ambig) &rst ixpk= 1223, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=2640,1969,1988,2000, igr2=2184,1971, &end # # 0 AMB 20-2:1224 0 AMB 20-1:1224 3.50 (# 1224:20 Double Ambig) &rst ixpk= 1224, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2000,1969, igr2=1990,1451, &end # # 128 ALA HN 127 ALA HA 3.50 (# 1225:20 Unique) &rst ixpk= 1225, iat=2010,2002, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 129 LYS HN 128 ALA HA 3.50 (# 1226:20 Unique) &rst ixpk= 1226, iat=2020,2012, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 130 ASP HN 129 LYS HA 4.50 (# 1227:20 Unique) &rst ixpk= 1227, iat=2042,2022, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:1228 0 AMB 20-1:1228 3.50 (# 1228:20 Double Ambig) &rst ixpk= 1228, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.53, r4= 7.28, igr1= 607,2054, 782, 783,1655, 82, 83, igr2= 609,2044,1238,1577,1631,1667, &end # # 132 ILE HN 131 ILE HA 3.50 (# 1229:20 Unique) &rst ixpk= 1229, iat=2073,2056, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:1230 0 AMB 20-1:1230 3.50 (# 1230:20 Double Ambig) &rst ixpk= 1230, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2092, 832, igr2=2075, 811, 812, &end # # 134 TYR HN 133 ARG HA 3.50 (# 1231:20 Unique) &rst ixpk= 1231, iat=2116,2094, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 135 ILE HN 134 TYR HA 3.50 (# 1232:20 Unique) &rst ixpk= 1232, iat=2137,2118, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 136 ILE HN 135 ILE HA 3.50 (# 1233:20 Unique) &rst ixpk= 1233, iat=2156,2139, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:1234 0 AMB 20-1:1234 3.50 (# 1234:20 Double Ambig) &rst ixpk= 1234, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 770,2175, igr2= 756,2158, &end # # 138 ILE HN 137 GLY HA+ 3.50 (# 1235:20 Unique) &rst ixpk= 1235, iat=2182, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2177,2178, &end # # 138 ILE HN 137 GLY HA- 3.50 (# 1236:20 Unique) &rst ixpk= 1236, iat=2182, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2177,2178, &end # # 139 GLY HN 138 ILE HA 3.50 (# 1237:20 Unique) &rst ixpk= 1237, iat=2201,2184, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 140 LYS HN 139 GLY HA+ 3.50 (# 1238:20 Unique) &rst ixpk= 1238, iat=2208, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2203,2204, &end # # 140 LYS HN 139 GLY HA- 3.50 (# 1239:20 Unique) &rst ixpk= 1239, iat=2208, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2203,2204, &end # # 141 HIS HN 140 LYS HA 4.50 (# 1240:20 Unique) &rst ixpk= 1240, iat=2230,2210, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:1241 141 HIS HA 3.50 (# 1241:20 Single Ambig) &rst ixpk= 1241, iat= -1,2232, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2279,2280,2247, &end # # 143 GLN HN 142 PHE HA 3.50 (# 1242:20 Unique) &rst ixpk= 1242, iat=2267,2249, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:1243 0 AMB 20-1:1243 3.50 (# 1243:20 Double Ambig) &rst ixpk= 1243, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2284,2863,2010, igr2=2269,2850,1451, &end # # 145 LYS HN 144 THR HA 4.50 (# 1244:20 Unique) &rst ixpk= 1244, iat=2298,2286, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 146 GLU HN 145 LYS HA 4.50 (# 1245:20 Unique) &rst ixpk= 1245, iat=2320,2300, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:1246 146 GLU HA 3.50 (# 1246:20 Single Ambig) &rst ixpk= 1246, iat= -1,2322, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2363,2335, &end # # 0 AMB 20-2:1247 149 GLU HA 4.50 (# 1247:20 Single Ambig) &rst ixpk= 1247, iat= -1,2365, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2378,2428,2346, &end # # 0 AMB 20-2:1248 0 AMB 20-1:1248 3.50 (# 1248:20 Double Ambig) &rst ixpk= 1248, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2411,1268, 346, igr2=2394, 271, &end # # 0 AMB 20-2:1249 0 AMB 20-1:1249 3.50 (# 1249:20 Double Ambig) &rst ixpk= 1249, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1=2279,2280,2848,2428, igr2=2210,2850,2269,2413, &end # # 0 AMB 20-2:1250 0 AMB 20-1:1250 3.50 (# 1250:20 Double Ambig) &rst ixpk= 1250, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2450,2824,2828,2826,2822,2830, igr2=2430, 518, &end # # 0 AMB 20-2:1251 154 PHE HA 3.50 (# 1251:20 Single Ambig) &rst ixpk= 1251, iat= -1,2452, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2450,2470, &end # # 156 SER HN 155 ALA HA 3.50 (# 1252:20 Unique) &rst ixpk= 1252, iat=2480,2472, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 159 ALA HN 158 PRO HA 6.00 (# 1253:20 Unique) &rst ixpk= 1253, iat=2527,2523, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 20-2:1255 0 AMB 20-1:1255 3.50 (# 1255:20 Double Ambig) &rst ixpk= 1255, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2548,2583,2378, igr2=2539,2322, &end # # 0 AMB 20-2:1256 0 AMB 20-1:1256 4.50 (# 1256:20 Double Ambig) &rst ixpk= 1256, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2563,2899, igr2=2550,2923, &end # # 166 LEU HN 165 ILE HA 3.50 (# 1258:20 Unique) &rst ixpk= 1258, iat=2640,2623, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:1259 166 LEU HA 3.50 (# 1259:20 Single Ambig) &rst ixpk= 1259, iat= -1,2642, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2659,2640, &end # # 0 AMB 20-2:1260 0 AMB 20-1:1260 3.50 (# 1260:20 Double Ambig) &rst ixpk= 1260, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2697,2671,2695,2699,2257,2261, igr2= 271,2661,2394, &end # # 0 AMB 20-2:1262 169 PHE HA 3.50 (# 1262:20 Single Ambig) &rst ixpk= 1262, iat= -1,2687, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2685,2705, &end # # 171 LYS HN 170 GLU HA 3.50 (# 1263:20 Unique) &rst ixpk= 1263, iat=2720,2707, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:1265 174 ASP HA 3.50 (# 1265:20 Single Ambig) &rst ixpk= 1265, iat= -1,2785, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2795,2848, &end # # 178 GLU HN 177 THR HA 4.50 (# 1266:20 Unique) &rst ixpk= 1266, iat=2848,2836, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:1267 0 AMB 20-1:1267 3.50 (# 1267:20 Double Ambig) &rst ixpk= 1267, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.77, r4= 6.52, igr1=2335,2999,2962,1648, igr2=2339,2340,2945, 971, 972, &end # # 186 ILE HN 185 VAL HA 3.50 (# 1268:20 Preassigned) &rst ixpk= 1268, iat=2999,2985, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:1269 6 ASN HB+ 3.50 (# 1269:20 Single Ambig) &rst ixpk= 1269, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 73,1725, igr2= 77, 78, &end # # 0 AMB 20-2:1270 6 ASN HB- 4.50 (# 1270:20 Single Ambig) &rst ixpk= 1270, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 73,1725, igr2= 77, 78, &end # # 0 AMB 20-2:1271 8 ASP HB3 4.50 (# 1271:20 Single Ambig) &rst ixpk= 1271, iat= -1, 108, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 103, 115, &end # # 9 LEU HN 9 LEU HB3 4.50 (# 1272:20 Unique) &rst ixpk= 1272, iat= 115, 120, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 9 LEU HN 9 LEU HB2 4.50 (# 1273:20 Unique) &rst ixpk= 1273, iat= 115, 119, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:1274 10 VAL HB 3.50 (# 1274:20 Single Ambig) &rst ixpk= 1274, iat= -1, 138, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 134,1796, &end # # 11 PHE HN 11 PHE QB 3.50 (# 1275:20 Unique) &rst ixpk= 1275, iat= 150, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 154, 155, &end # # 12 LEU HN 12 LEU HB3 4.50 (# 1276:20 Unique) &rst ixpk= 1276, iat= 170, 175, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 12 LEU HN 12 LEU HB2 4.50 (# 1277:20 Unique) &rst ixpk= 1277, iat= 170, 174, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 13 PHE HN 0 AMB 20-1:1278 4.50 (# 1278:20 Single Ambig) &rst ixpk= 1278, iat= 189, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr2= 193, 194, 193, 194, &end # # 14 ASP HN 0 AMB 20-1:1279 4.50 (# 1279:20 Single Ambig) &rst ixpk= 1279, iat= 209, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr2= 213, 214, 213, 214, &end # # 14 ASP HN 0 AMB 20-1:1280 3.50 (# 1280:20 Single Ambig) &rst ixpk= 1280, iat= 209, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr2= 213, 214, 213, 214, &end # # 16 SER HN 16 SER QB 6.00 (# 1281:20 Unique) &rst ixpk= 1281, iat= 228, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2= 232, 233, &end # # 17 MET HN 17 MET HB+ 3.50 (# 1282:20 Unique) &rst ixpk= 1282, iat= 239, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 243, 244, &end # # 17 MET HN 17 MET HB- 3.50 (# 1283:20 Unique) &rst ixpk= 1283, iat= 239, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 243, 244, &end # # 0 AMB 20-2:1284 18 SER HB- 3.50 (# 1284:20 Single Ambig) &rst ixpk= 1284, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 269, 258,2243, igr2= 262, 263, &end # # 0 AMB 20-2:1285 19 LEU HB+ 3.50 (# 1285:20 Single Ambig) &rst ixpk= 1285, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 269, 354, 362, igr2= 273, 274, &end # # 0 AMB 20-2:1286 19 LEU HB- 3.50 (# 1286:20 Single Ambig) &rst ixpk= 1286, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 269, 354, 362, igr2= 273, 274, &end # # 0 AMB 20-2:1287 0 AMB 20-1:1287 3.50 (# 1287:20 Double Ambig) &rst ixpk= 1287, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 443, 319, igr2= 447, 448, 447, 448, 323, 324, &end # # 22 ASP HN 22 ASP HB- 3.50 (# 1288:20 Unique) &rst ixpk= 1288, iat= 319, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 323, 324, &end # # 23 GLU HN 23 GLU HB+ 4.50 (# 1289:20 Unique) &rst ixpk= 1289, iat= 331, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 335, 336, &end # # 23 GLU HN 23 GLU HB- 4.50 (# 1290:20 Unique) &rst ixpk= 1290, iat= 331, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 335, 336, &end # # 0 AMB 20-2:1291 24 PHE HB3 3.50 (# 1291:20 Single Ambig) &rst ixpk= 1291, iat= -1, 351, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 346, 366, &end # # 0 AMB 20-2:1292 24 PHE HB2 3.50 (# 1292:20 Single Ambig) &rst ixpk= 1292, iat= -1, 350, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 346, 366, &end # # 25 GLN HN 0 AMB 20-1:1293 3.50 (# 1293:20 Single Ambig) &rst ixpk= 1293, iat= 366, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr2= 370, 371, 370, 371, &end # # 25 GLN HN 0 AMB 20-1:1294 3.50 (# 1294:20 Single Ambig) &rst ixpk= 1294, iat= 366, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr2= 370, 371, 370, 371, &end # # 27 ILE HN 27 ILE HB 3.50 (# 1295:20 Unique) &rst ixpk= 1295, iat= 405, 409, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 28 LEU HN 28 LEU HB+ 3.50 (# 1296:20 Unique) &rst ixpk= 1296, iat= 424, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 428, 429, &end # # 28 LEU HN 28 LEU HB- 3.50 (# 1297:20 Unique) &rst ixpk= 1297, iat= 424, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 428, 429, &end # # 30 PHE HN 30 PHE QB 3.50 (# 1298:20 Unique) &rst ixpk= 1298, iat= 455, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 459, 460, &end # # 0 AMB 20-2:1299 0 AMB 20-1:1299 3.50 (# 1299:20 Double Ambig) &rst ixpk= 1299, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 475,1057,2742, igr2= 479, 480,1031,1032,2724,2725, &end # # 31 MET HN 31 MET HB- 4.50 (# 1300:20 Unique) &rst ixpk= 1300, iat= 475, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 479, 480, &end # # 0 AMB 20-2:1301 0 AMB 20-1:1301 3.50 (# 1301:20 Double Ambig) &rst ixpk= 1301, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1= 494,2491, 455, igr2= 498, 499,2495, 387, 388, 387, 388,1115, &end # # 32 LYS HN 32 LYS HB- 3.50 (# 1302:20 Unique) &rst ixpk= 1302, iat= 494, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 498, 499, &end # # 33 ASP HN 33 ASP QB 3.50 (# 1303:20 Unique) &rst ixpk= 1303, iat= 516, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 520, 521, &end # # 34 VAL HN 34 VAL HB 3.50 (# 1304:20 Unique) &rst ixpk= 1304, iat= 528, 532, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:1305 0 AMB 20-1:1305 3.50 (# 1305:20 Double Ambig) &rst ixpk= 1305, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 544,1567, igr2= 548, 138, &end # # 35 MET HN 35 MET HB3 4.50 (# 1306:20 Unique) &rst ixpk= 1306, iat= 544, 549, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:1307 0 AMB 20-1:1307 3.50 (# 1307:20 Double Ambig) &rst ixpk= 1307, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 563, 73, igr2= 567, 568, 48, 49, &end # # 0 AMB 20-2:1308 0 AMB 20-1:1308 3.50 (# 1308:20 Double Ambig) &rst ixpk= 1308, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 563, 73, igr2= 567, 568, 48, 49, &end # # 38 LEU HN 38 LEU QB 3.50 (# 1309:20 Unique) &rst ixpk= 1309, iat= 607, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 611, 612, &end # # 38 LEU HN 39 SER QB 6.00 (# 1310:20 Unique) &rst ixpk= 1310, iat= 607, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2= 630, 631, &end # # 39 SER HN 39 SER QB 3.50 (# 1311:20 Preassigned) &rst ixpk= 1311, iat= 626, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 630, 631, &end # # 0 AMB 20-2:1312 40 ASN QB 4.50 (# 1312:20 Single Ambig) &rst ixpk= 1312, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 637, 665, igr2= 641, 642, &end # # 0 AMB 20-2:1313 0 AMB 20-1:1313 4.50 (# 1313:20 Double Ambig) &rst ixpk= 1313, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 665,1073, igr2= 669, 670, 992, &end # # 43 TYR HN 43 TYR HB2 3.50 (# 1314:20 Unique) &rst ixpk= 1314, iat= 676, 680, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:1315 0 AMB 20-1:1315 4.50 (# 1315:20 Double Ambig) &rst ixpk= 1315, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 676, 807,1374,1375, igr2= 681, 847, 848, &end # # 44 GLN HN 0 AMB 20-1:1316 4.50 (# 1316:20 Single Ambig) &rst ixpk= 1316, iat= 697, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr2= 701, 702, 701, 702, &end # # 45 PHE HN 45 PHE HB3 4.50 (# 1317:20 Unique) &rst ixpk= 1317, iat= 714, 719, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 45 PHE HN 45 PHE HB2 4.50 (# 1318:20 Unique) &rst ixpk= 1318, iat= 714, 718, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 46 ALA HN 46 ALA MB 4.50 (# 1319:20 Unique) &rst ixpk= 1319, iat= 734, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 738, 739, 740, &end # # 0 AMB 20-2:1320 47 ALA MB 3.50 (# 1320:20 Single Ambig) &rst ixpk= 1320, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 744, 915, igr2= 748, 749, 750, &end # # 0 AMB 20-2:1321 48 VAL HB 3.50 (# 1321:20 Single Ambig) &rst ixpk= 1321, iat= -1, 758, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 754, 189, &end # # 0 AMB 20-2:1322 51 SER HB+ 3.50 (# 1322:20 Single Ambig) &rst ixpk= 1322, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 807,1294, 221, igr2= 811, 812, &end # # 0 AMB 20-2:1323 51 SER HB- 4.50 (# 1323:20 Single Ambig) &rst ixpk= 1323, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 807,1294, 221, igr2= 811, 812, &end # # 52 THR HN 52 THR HB 3.50 (# 1324:20 Unique) &rst ixpk= 1324, iat= 818, 822, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 53 SER HN 53 SER QB 3.50 (# 1325:20 Unique) &rst ixpk= 1325, iat= 832, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 836, 837, &end # # 54 TYR HN 54 TYR HB+ 3.50 (# 1326:20 Unique) &rst ixpk= 1326, iat= 843, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 847, 848, &end # # 54 TYR HN 54 TYR HB- 4.50 (# 1327:20 Unique) &rst ixpk= 1327, iat= 843, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 847, 848, &end # # 0 AMB 20-2:1328 55 LYS HB3 4.50 (# 1328:20 Single Ambig) &rst ixpk= 1328, iat= -1, 869, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 864, 770, &end # # 0 AMB 20-2:1329 55 LYS HB2 4.50 (# 1329:20 Single Ambig) &rst ixpk= 1329, iat= -1, 868, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 864, 770, &end # # 57 GLU HN 57 GLU HB3 4.50 (# 1330:20 Unique) &rst ixpk= 1330, iat= 900, 905, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 57 GLU HN 57 GLU HB2 6.00 (# 1331:20 Unique) &rst ixpk= 1331, iat= 900, 904, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 20-2:1332 58 PHE HB+ 4.50 (# 1332:20 Single Ambig) &rst ixpk= 1332, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 915,1057, 744, igr2= 919, 920, &end # # 0 AMB 20-2:1333 58 PHE HB- 4.50 (# 1333:20 Single Ambig) &rst ixpk= 1333, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 915,1057, 744, igr2= 919, 920, &end # # 59 ASP HN 59 ASP HB+ 4.50 (# 1334:20 Unique) &rst ixpk= 1334, iat= 935, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 939, 940, &end # # 59 ASP HN 59 ASP HB- 4.50 (# 1335:20 Unique) &rst ixpk= 1335, iat= 935, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 939, 940, &end # # 61 SER HN 61 SER HB+ 3.50 (# 1336:20 Preassigned) &rst ixpk= 1336, iat= 967, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 971, 972, &end # # 62 ASP HN 62 ASP HB2 4.50 (# 1337:20 Unique) &rst ixpk= 1337, iat= 978, 982, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:1338 0 AMB 20-1:1338 3.50 (# 1338:20 Double Ambig) &rst ixpk= 1338, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 73, 978, igr2= 57, 58, 983, &end # # 63 TYR HN 63 TYR HB+ 4.50 (# 1339:20 Unique) &rst ixpk= 1339, iat= 990, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 994, 995, &end # # 63 TYR HN 63 TYR HB- 4.50 (# 1340:20 Unique) &rst ixpk= 1340, iat= 990, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 994, 995, &end # # 64 VAL HN 0 AMB 20-1:1341 3.50 (# 1341:20 Single Ambig) &rst ixpk= 1341, iat=1011, -1, r1= 0.00, r2= 1.80, r3= 4.58, r4= 5.33, igr2=1015, 701, 702, 701, 702, &end # # 65 LYS HN 65 LYS HB+ 3.50 (# 1342:20 Unique) &rst ixpk= 1342, iat=1027, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1031,1032, &end # # 66 TRP HN 66 TRP HB3 3.50 (# 1343:20 Unique) &rst ixpk= 1343, iat=1049,1054, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 66 TRP HN 66 TRP HB2 3.50 (# 1344:20 Unique) &rst ixpk= 1344, iat=1049,1053, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:1345 67 LYS QB 3.50 (# 1345:20 Single Ambig) &rst ixpk= 1345, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1073, 637, igr2=1077,1078, &end # # 68 ASP HN 68 ASP QB 3.50 (# 1346:20 Unique) &rst ixpk= 1346, iat=1095, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1099,1100, &end # # 0 AMB 20-2:1347 0 AMB 20-1:1347 3.50 (# 1347:20 Double Ambig) &rst ixpk= 1347, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1121, 455, igr2=1125,1126, 447, 448, 447, 448, &end # # 70 ASP HN 70 ASP HB- 3.50 (# 1348:20 Unique) &rst ixpk= 1348, iat=1121, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1125,1126, &end # # 71 ALA HN 71 ALA MB 3.50 (# 1349:20 Unique) &rst ixpk= 1349, iat=1133, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1137,1138,1139, &end # # 72 LEU HN 72 LEU HB2 4.50 (# 1350:20 Unique) &rst ixpk= 1350, iat=1143,1147, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 72 LEU HN 72 LEU HB3 4.50 (# 1351:20 Unique) &rst ixpk= 1351, iat=1143,1148, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:1352 73 LEU HB2 3.50 (# 1352:20 Single Ambig) &rst ixpk= 1352, iat= -1,1166, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1162,1181, &end # # 0 AMB 20-2:1353 73 LEU HB3 3.50 (# 1353:20 Single Ambig) &rst ixpk= 1353, iat= -1,1167, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1162,1181, &end # # 74 LYS HN 74 LYS HB+ 3.50 (# 1354:20 Unique) &rst ixpk= 1354, iat=1181, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1185,1186, &end # # 74 LYS HN 74 LYS HB- 3.50 (# 1355:20 Unique) &rst ixpk= 1355, iat=1181, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1185,1186, &end # # 75 HIS HN 75 HIS HB+ 6.00 (# 1356:20 Unique) &rst ixpk= 1356, iat=1203, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2=1207,1208, &end # # 75 HIS HN 75 HIS HB- 6.00 (# 1357:20 Unique) &rst ixpk= 1357, iat=1203, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2=1207,1208, &end # # 0 AMB 20-2:1358 0 AMB 20-1:1358 3.50 (# 1358:20 Double Ambig) &rst ixpk= 1358, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1220, 354, 362,2720,2822,2830, igr2=1224,1262,2730,2731,2765,2766, &end # # 77 LYS HN 77 LYS QB 3.50 (# 1359:20 Unique) &rst ixpk= 1359, iat=1236, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1240,1241, &end # # 78 HIS HN 78 HIS HB3 4.50 (# 1360:20 Unique) &rst ixpk= 1360, iat=1258,1263, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 78 HIS HN 78 HIS HB2 4.50 (# 1361:20 Unique) &rst ixpk= 1361, iat=1258,1262, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 79 MET HN 79 MET HB2 4.50 (# 1362:20 Unique) &rst ixpk= 1362, iat=1275,1279, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 79 MET HN 79 MET HB3 4.50 (# 1363:20 Unique) &rst ixpk= 1363, iat=1275,1280, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:1364 0 AMB 20-1:1364 4.50 (# 1364:20 Double Ambig) &rst ixpk= 1364, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1294,1925, igr2=1298,1299,1336,1337, &end # # 81 LEU HN 81 LEU HB2 4.50 (# 1365:20 Unique) &rst ixpk= 1365, iat=1313,1317, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 82 LEU HN 82 LEU HB+ 4.50 (# 1366:20 Unique) &rst ixpk= 1366, iat=1332, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1336,1337, &end # # 82 LEU HN 82 LEU HB- 4.50 (# 1367:20 Unique) &rst ixpk= 1367, iat=1332, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1336,1337, &end # # 83 THR HN 83 THR HB 4.50 (# 1368:20 Unique) &rst ixpk= 1368, iat=1351,1355, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 84 ASN HN 84 ASN HB2 4.50 (# 1369:20 Unique) &rst ixpk= 1369, iat=1365,1369, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 84 ASN HN 84 ASN HB3 4.50 (# 1370:20 Unique) &rst ixpk= 1370, iat=1365,1370, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 85 THR HN 85 THR HB 4.50 (# 1371:20 Unique) &rst ixpk= 1371, iat=1379,1383, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 86 PHE HN 86 PHE HB2 3.50 (# 1372:20 Unique) &rst ixpk= 1372, iat=1393,1397, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 86 PHE HN 86 PHE HB3 3.50 (# 1373:20 Unique) &rst ixpk= 1373, iat=1393,1398, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 88 ALA HN 88 ALA MB 3.50 (# 1374:20 Preassigned) &rst ixpk= 1374, iat=1420, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1424,1425,1426, &end # # 89 ILE HN 89 ILE HB 3.50 (# 1375:20 Unique) &rst ixpk= 1375, iat=1430,1434, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 92 VAL HN 92 VAL HB 3.50 (# 1376:20 Unique) &rst ixpk= 1376, iat=1484,1488, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 93 ALA HN 93 ALA MB 3.50 (# 1377:20 Unique) &rst ixpk= 1377, iat=1500, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1504,1505,1506, &end # # 94 THR HN 94 THR HB 4.50 (# 1378:20 Unique) &rst ixpk= 1378, iat=1510,1514, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 97 PHE HN 97 PHE HB+ 3.50 (# 1379:20 Unique) &rst ixpk= 1379, iat=1555, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1559,1560, &end # # 97 PHE HN 97 PHE HB- 3.50 (# 1380:20 Unique) &rst ixpk= 1380, iat=1555, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1559,1560, &end # # 98 ARG HN 98 ARG HB+ 4.50 (# 1381:20 Unique) &rst ixpk= 1381, iat=1575, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1579,1580, &end # # 98 ARG HN 98 ARG HB- 4.50 (# 1382:20 Unique) &rst ixpk= 1382, iat=1575, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1579,1580, &end # # 99 GLU HN 99 GLU QB 6.00 (# 1383:20 Unique) &rst ixpk= 1383, iat=1599, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2=1603,1604, &end # # 100 GLU HN 100 GLU HB+ 4.50 (# 1384:20 Unique) &rst ixpk= 1384, iat=1614, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1618,1619, &end # # 101 LEU HN 101 LEU HB3 4.50 (# 1385:20 Unique) &rst ixpk= 1385, iat=1629,1634, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 101 LEU HN 101 LEU HB2 3.50 (# 1386:20 Unique) &rst ixpk= 1386, iat=1629,1633, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 103 ALA HN 103 ALA MB 3.50 (# 1387:20 Unique) &rst ixpk= 1387, iat=1655, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1659,1660,1661, &end # # 104 ARG HN 104 ARG QB 4.50 (# 1388:20 Unique) &rst ixpk= 1388, iat=1665, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1669,1670, &end # # 106 ASP HN 106 ASP HB+ 3.50 (# 1389:20 Unique) &rst ixpk= 1389, iat=1703, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1707,1708, &end # # 0 AMB 20-2:1390 0 AMB 20-1:1390 3.50 (# 1390:20 Double Ambig) &rst ixpk= 1390, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1703,2480, igr2=1707,1708,2567,2568, &end # # 108 THR HN 108 THR HB 3.50 (# 1391:20 Unique) &rst ixpk= 1391, iat=1725,1729, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:1392 109 LYS HB2 4.50 (# 1392:20 Single Ambig) &rst ixpk= 1392, iat= -1,1743, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1739,2073, &end # # 0 AMB 20-2:1393 0 AMB 20-1:1393 4.50 (# 1393:20 Double Ambig) &rst ixpk= 1393, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2073,1739, 676, igr2=1744, 91, &end # # 110 VAL HN 110 VAL HB 3.50 (# 1394:20 Unique) &rst ixpk= 1394, iat=1761,1765, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 111 LEU HN 111 LEU HB3 3.50 (# 1395:20 Unique) &rst ixpk= 1395, iat=1777,1782, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 111 LEU HN 111 LEU HB2 4.50 (# 1396:20 Unique) &rst ixpk= 1396, iat=1777,1781, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 112 ILE HN 112 ILE HB 3.50 (# 1397:20 Unique) &rst ixpk= 1397, iat=1796,1800, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:1398 0 AMB 20-1:1398 3.50 (# 1398:20 Double Ambig) &rst ixpk= 1398, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1815,1853, igr2=1819,2160, &end # # 114 ILE HN 114 ILE HB 3.50 (# 1399:20 Unique) &rst ixpk= 1399, iat=1834,1838, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 115 THR HN 115 THR HB 6.00 (# 1400:20 Unique) &rst ixpk= 1400, iat=1853,1857, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 116 ASP HN 116 ASP HB3 4.50 (# 1401:20 Unique) &rst ixpk= 1401, iat=1867,1872, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 118 GLU HN 118 GLU HB2 3.50 (# 1402:20 Unique) &rst ixpk= 1402, iat=1886,1890, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 119 ALA HN 119 ALA MB 3.50 (# 1403:20 Unique) &rst ixpk= 1403, iat=1901, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1905,1906,1907, &end # # 120 THR HN 120 THR HB 6.00 (# 1404:20 Unique) &rst ixpk= 1404, iat=1911,1915, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 121 ASP HN 121 ASP HB+ 4.50 (# 1405:20 Unique) &rst ixpk= 1405, iat=1925, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1929,1930, &end # # 121 ASP HN 121 ASP HB- 4.50 (# 1406:20 Unique) &rst ixpk= 1406, iat=1925, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1929,1930, &end # # 122 SER HN 122 SER QB 4.50 (# 1407:20 Unique) &rst ixpk= 1407, iat=1937, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1941,1942, &end # # 0 AMB 20-2:1408 0 AMB 20-1:1408 6.00 (# 1408:20 Double Ambig) &rst ixpk= 1408, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.49, r4= 9.24, igr1=1955,1203, igr2=1959,1960,1194,1195, &end # # 124 ASN HN 124 ASN HB- 4.50 (# 1409:20 Unique) &rst ixpk= 1409, iat=1955, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1959,1960, &end # # 0 AMB 20-2:1410 126 ASP QB 3.50 (# 1410:20 Single Ambig) &rst ixpk= 1410, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1988,2000, igr2=1992,1993, &end # # 127 ALA HN 127 ALA MB 3.50 (# 1411:20 Preassigned) &rst ixpk= 1411, iat=2000, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2004,2005,2006, &end # # 0 AMB 20-2:1412 128 ALA MB 3.50 (# 1412:20 Single Ambig) &rst ixpk= 1412, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2010,1500, igr2=2014,2015,2016, &end # # 130 ASP HN 130 ASP HB+ 3.50 (# 1413:20 Unique) &rst ixpk= 1413, iat=2042, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2046,2047, &end # # 130 ASP HN 130 ASP HB- 3.50 (# 1414:20 Unique) &rst ixpk= 1414, iat=2042, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2046,2047, &end # # 131 ILE HN 131 ILE HB 3.50 (# 1415:20 Unique) &rst ixpk= 1415, iat=2054,2058, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 132 ILE HN 132 ILE HB 3.50 (# 1416:20 Unique) &rst ixpk= 1416, iat=2073,2077, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 134 TYR HN 134 TYR HB2 3.50 (# 1417:20 Unique) &rst ixpk= 1417, iat=2116,2120, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:1418 0 AMB 20-1:1418 3.50 (# 1418:20 Double Ambig) &rst ixpk= 1418, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1969,2116, igr2=1959,1960,2121, &end # # 135 ILE HN 135 ILE HB 3.50 (# 1419:20 Unique) &rst ixpk= 1419, iat=2137,2141, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:1420 0 AMB 20-1:1420 3.50 (# 1420:20 Double Ambig) &rst ixpk= 1420, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2156,1853, igr2=2160,1819, &end # # 138 ILE HN 138 ILE HB 3.50 (# 1421:20 Unique) &rst ixpk= 1421, iat=2182,2186, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 140 LYS HN 140 LYS QB 3.50 (# 1422:20 Unique) &rst ixpk= 1422, iat=2208, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2212,2213, &end # # 141 HIS HN 141 HIS HB+ 4.50 (# 1423:20 Unique) &rst ixpk= 1423, iat=2230, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2234,2235, &end # # 141 HIS HN 141 HIS HB- 4.50 (# 1424:20 Unique) &rst ixpk= 1424, iat=2230, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2234,2235, &end # # 0 AMB 20-2:1425 142 PHE HB3 4.50 (# 1425:20 Single Ambig) &rst ixpk= 1425, iat= -1,2252, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2247,2346, &end # # 142 PHE HN 142 PHE HB2 3.50 (# 1426:20 Unique) &rst ixpk= 1426, iat=2247,2251, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:1430 145 LYS HB+ 4.50 (# 1430:20 Single Ambig) &rst ixpk= 1430, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2298,2320, igr2=2302,2303, &end # # 0 AMB 20-2:1431 0 AMB 20-1:1431 6.00 (# 1431:20 Double Ambig) &rst ixpk= 1431, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.08, r4= 9.83, igr1=2230,2298,2320, igr2=2212,2213,2302,2303, &end # # 0 AMB 20-2:1432 0 AMB 20-1:1432 3.50 (# 1432:20 Double Ambig) &rst ixpk= 1432, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1834,2320, igr2=1844,1845,2324,2325, &end # # 185 VAL HN 185 VAL HA 3.50 (# 1433:20 Preassigned) &rst ixpk= 1433, iat=2983,2985, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 149 GLU HN 149 GLU HB- 3.50 (# 1434:20 Unique) &rst ixpk= 1434, iat=2363, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2367,2368, &end # # 151 LEU HN 151 LEU HB2 4.50 (# 1435:20 Unique) &rst ixpk= 1435, iat=2392,2396, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 151 LEU HN 151 LEU HB3 4.50 (# 1436:20 Unique) &rst ixpk= 1436, iat=2392,2397, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 152 HIS HN 152 HIS HB2 3.50 (# 1437:20 Unique) &rst ixpk= 1437, iat=2411,2415, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:1438 152 HIS HB3 4.50 (# 1438:20 Single Ambig) &rst ixpk= 1438, iat= -1,2416, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2411,2421, &end # # 0 AMB 20-2:1439 0 AMB 20-1:1439 3.50 (# 1439:20 Double Ambig) &rst ixpk= 1439, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2428,2548, igr2=2432,2433,2553, &end # # 153 LYS HN 153 LYS HB- 4.50 (# 1440:20 Unique) &rst ixpk= 1440, iat=2428, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2432,2433, &end # # 0 AMB 20-2:1441 0 AMB 20-1:1441 3.50 (# 1441:20 Double Ambig) &rst ixpk= 1441, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1=2470, 726,2450, 724, 728, igr2=2454,2455, 680, &end # # 155 ALA HN 155 ALA MB 3.50 (# 1442:20 Unique) &rst ixpk= 1442, iat=2470, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2474,2475,2476, &end # # 159 ALA HN 159 ALA MB 3.50 (# 1443:20 Preassigned) &rst ixpk= 1443, iat=2527, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2531,2532,2533, &end # # 160 SER HN 160 SER QB 3.50 (# 1444:20 Unique) &rst ixpk= 1444, iat=2537, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2541,2542, &end # # 0 AMB 20-2:1445 0 AMB 20-1:1445 3.50 (# 1445:20 Double Ambig) &rst ixpk= 1445, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.53, r4= 7.28, igr1=2761, 383,2921,2583,2783, 405, igr2=2765,2766, 387, 388,2925,2926,2587, &end # # 165 ILE HN 165 ILE HB 3.50 (# 1446:20 Unique) &rst ixpk= 1446, iat=2621,2625, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 166 LEU HN 166 LEU QB 3.50 (# 1447:20 Unique) &rst ixpk= 1447, iat=2640, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2644,2645, &end # # 0 AMB 20-2:1448 168 THR HB 4.50 (# 1448:20 Single Ambig) &rst ixpk= 1448, iat= -1,2675, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2720,2671, &end # # 170 GLU HN 170 GLU QB 4.50 (# 1449:20 Unique) &rst ixpk= 1449, iat=2705, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2709,2710, &end # # 0 AMB 20-2:1451 172 LEU HB+ 3.50 (# 1451:20 Single Ambig) &rst ixpk= 1451, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2742,2761, igr2=2746,2747, &end # # 0 AMB 20-2:1452 172 LEU HB- 3.50 (# 1452:20 Single Ambig) &rst ixpk= 1452, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2742,2761, igr2=2746,2747, &end # # 0 AMB 20-2:1453 0 AMB 20-1:1453 3.50 (# 1453:20 Double Ambig) &rst ixpk= 1453, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2761,2583,2783, igr2=2765,2766,2587, &end # # 0 AMB 20-2:1454 0 AMB 20-1:1454 3.50 (# 1454:20 Double Ambig) &rst ixpk= 1454, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2783,2795,2428,2378, igr2=2787,2441,2442, &end # # 0 AMB 20-2:1455 0 AMB 20-1:1455 3.50 (# 1455:20 Double Ambig) &rst ixpk= 1455, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2795,2783,1062, igr2=2788,1040,1041, &end # # 175 LEU HN 175 LEU HB2 3.50 (# 1456:20 Unique) &rst ixpk= 1456, iat=2795,2799, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 175 LEU HN 175 LEU HB3 3.50 (# 1457:20 Unique) &rst ixpk= 1457, iat=2795,2800, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 176 PHE HN 176 PHE HB+ 4.50 (# 1458:20 Unique) &rst ixpk= 1458, iat=2814, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2818,2819, &end # # 176 PHE HN 176 PHE HB- 4.50 (# 1459:20 Preassigned) &rst ixpk= 1459, iat=2814, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2818,2819, &end # # 177 THR HN 177 THR HB 3.50 (# 1460:20 Unique) &rst ixpk= 1460, iat=2834,2838, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 178 GLU HN 178 GLU QB 3.50 (# 1462:20 Unique) &rst ixpk= 1462, iat=2848, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2852,2853, &end # # 0 AMB 20-2:1463 0 AMB 20-1:1463 3.50 (# 1463:20 Double Ambig) &rst ixpk= 1463, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=2882,1739, igr2=2886,2887,2083,2084, &end # # 0 AMB 20-2:1464 0 AMB 20-1:1464 4.50 (# 1464:20 Double Ambig) &rst ixpk= 1464, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=2882,2201, igr2=2886,2887,2192,2193, &end # # 0 AMB 20-2:1465 0 AMB 20-1:1465 3.50 (# 1465:20 Double Ambig) &rst ixpk= 1465, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2983,1678, igr2=2987, 701, 702, &end # # 0 AMB 20-2:1466 186 ILE HB 3.50 (# 1466:20 Single Ambig) &rst ixpk= 1466, iat= -1,3003, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2999,3033, &end # # 0 AMB 20-2:1467 9 LEU HB3 6.00 (# 1467:20 Single Ambig) &rst ixpk= 1467, iat= -1, 120, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 134,1796, &end # # 0 AMB 20-2:1468 0 AMB 20-1:1468 6.00 (# 1468:20 Double Ambig) &rst ixpk= 1468, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.49, r4= 9.24, igr1= 221,1879, igr2= 213, 214, 213, 214, &end # # 0 AMB 20-2:1470 47 ALA MB 3.50 (# 1470:20 Single Ambig) &rst ixpk= 1470, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 754, 189, igr2= 748, 749, 750, &end # # 51 SER HN 50 PHE HB2 6.00 (# 1471:20 Unique) &rst ixpk= 1471, iat= 807, 791, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 56 THR HN 56 THR HB 3.50 (# 1472:20 Unique) &rst ixpk= 1472, iat= 886, 890, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:1473 0 AMB 20-1:1473 3.50 (# 1473:20 Double Ambig) &rst ixpk= 1473, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1= 66,2685, 990, igr2= 57, 58,2221,2222, 983, &end # # 25 GLN HE2+ 25 GLN HG- 3.50 (# 1474:20 Unique) &rst ixpk= 1474, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 378, 379, igr2= 373, 374, &end # # 72 LEU HN 71 ALA MB 3.50 (# 1475:20 Unique) &rst ixpk= 1475, iat=1143, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1137,1138,1139, &end # # 73 LEU HN 72 LEU HB2 6.00 (# 1476:20 Unique) &rst ixpk= 1476, iat=1162,1147, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 120 THR HN 83 THR HB 4.50 (# 1477:20 Unique) &rst ixpk= 1477, iat=1911,1355, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 104 ARG HN 103 ALA MB 3.50 (# 1478:20 Unique) &rst ixpk= 1478, iat=1665, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1659,1660,1661, &end # # 0 AMB 20-2:1479 0 AMB 20-1:1479 3.50 (# 1479:20 Double Ambig) &rst ixpk= 1479, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1703,2480, igr2=1696,2097, &end # # 116 ASP HN 115 THR HB 4.50 (# 1480:20 Unique) &rst ixpk= 1480, iat=1867,1857, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 119 ALA HN 118 GLU HB3 3.50 (# 1481:20 Unique) &rst ixpk= 1481, iat=1901,1891, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 121 ASP HN 120 THR HB 6.00 (# 1482:20 Unique) &rst ixpk= 1482, iat=1925,1915, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 20-2:1483 0 AMB 20-1:1483 3.50 (# 1483:20 Double Ambig) &rst ixpk= 1483, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1969,2116,1988, igr2=1959,1960,2121, &end # # 0 AMB 20-2:1484 124 ASN HB- 4.50 (# 1484:20 Single Ambig) &rst ixpk= 1484, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1969,1988, igr2=1959,1960, &end # # 0 AMB 20-2:1485 126 ASP QB 3.50 (# 1485:20 Single Ambig) &rst ixpk= 1485, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2000,1969, igr2=1992,1993, &end # # 146 GLU HN 145 LYS HB+ 3.50 (# 1486:20 Unique) &rst ixpk= 1486, iat=2320, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2302,2303, &end # # 0 AMB 20-2:1487 0 AMB 20-1:1487 3.50 (# 1487:20 Double Ambig) &rst ixpk= 1487, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=2230,2320, igr2=2212,2213,2302,2303, &end # # 0 AMB 20-2:1488 0 AMB 20-1:1488 3.50 (# 1488:20 Double Ambig) &rst ixpk= 1488, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 346,2335,2363, igr2= 335, 336,2324,2325,2367,2368, &end # # 156 SER HN 155 ALA MB 3.50 (# 1489:20 Unique) &rst ixpk= 1489, iat=2480, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2474,2475,2476, &end # # 160 SER HN 159 ALA MB 3.50 (# 1490:20 Unique) &rst ixpk= 1490, iat=2537, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2531,2532,2533, &end # # 177 THR HN 176 PHE HB+ 6.00 (# 1491:20 Unique) &rst ixpk= 1491, iat=2834, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2=2818,2819, &end # # 179 LEU HN 178 GLU QB 3.50 (# 1492:20 Unique) &rst ixpk= 1492, iat=2863, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2852,2853, &end # # 0 AMB 20-2:1493 7 VAL MG2 4.50 (# 1493:20 Single Ambig) &rst ixpk= 1493, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1= 87, 684, 693, igr2= 97, 98, 99, &end # # 10 VAL HN 10 VAL MG2 3.50 (# 1494:20 Unique) &rst ixpk= 1494, iat= 134, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 144, 145, 146, &end # # 0 AMB 20-2:1495 0 AMB 20-1:1495 4.50 (# 1495:20 Double Ambig) &rst ixpk= 1495, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1= 228,1777, 170, igr2= 276,1806,1807, 177,2083,2084, &end # # 17 MET HN 17 MET HG+ 3.50 (# 1496:20 Unique) &rst ixpk= 1496, iat= 239, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 246, 247, &end # # 17 MET HN 17 MET HG- 4.50 (# 1497:20 Unique) &rst ixpk= 1497, iat= 239, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 246, 247, &end # # 23 GLU HN 23 GLU HG- 4.50 (# 1498:20 Unique) &rst ixpk= 1498, iat= 331, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 338, 339, &end # # 28 LEU HN 28 LEU HG 3.50 (# 1499:20 Unique) &rst ixpk= 1499, iat= 424, 431, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:1500 31 MET HG+ 3.50 (# 1500:20 Single Ambig) &rst ixpk= 1500, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 475, 463, 471, igr2= 482, 483, &end # # 31 MET HN 31 MET HG- 3.50 (# 1501:20 Unique) &rst ixpk= 1501, iat= 475, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 482, 483, &end # # 0 AMB 20-2:1503 0 AMB 20-1:1503 3.50 (# 1503:20 Double Ambig) &rst ixpk= 1503, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1= 818,1121, 494, igr2=1322,1323,1324,1326,1327,1328, 501, 502, &end # # 0 AMB 20-2:1505 0 AMB 20-1:1505 3.50 (# 1505:20 Double Ambig) &rst ixpk= 1505, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1143, 528, igr2=1152,1153,1154,1156,1157,1158, 534, 535, 536, &end # # 35 MET HN 35 MET HG+ 3.50 (# 1506:20 Unique) &rst ixpk= 1506, iat= 544, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 551, 552, &end # # 35 MET HN 35 MET HG- 4.50 (# 1507:20 Unique) &rst ixpk= 1507, iat= 544, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 551, 552, &end # # 36 LYS HN 36 LYS HG+ 3.50 (# 1508:20 Unique) &rst ixpk= 1508, iat= 563, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 570, 571, &end # # 36 LYS HN 36 LYS HG- 4.50 (# 1509:20 Unique) &rst ixpk= 1509, iat= 563, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 570, 571, &end # # 37 LYS HN 37 LYS QG 3.50 (# 1510:20 Unique) &rst ixpk= 1510, iat= 585, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 592, 593, &end # # 38 LEU HN 38 LEU HG 3.50 (# 1511:20 Unique) &rst ixpk= 1511, iat= 607, 614, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 44 GLN HN 44 GLN HG+ 4.50 (# 1512:20 Unique) &rst ixpk= 1512, iat= 697, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 704, 705, &end # # 44 GLN HN 44 GLN HG- 6.00 (# 1513:20 Unique) &rst ixpk= 1513, iat= 697, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2= 704, 705, &end # # 0 AMB 20-2:1514 48 VAL MGX 3.50 (# 1514:20 Single Ambig) &rst ixpk= 1514, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 754, 189, igr2= 760, 761, 762, 764, 765, 766, &end # # 48 VAL HN 48 VAL MGY 4.50 (# 1515:20 Preassigned) &rst ixpk= 1515, iat= 754, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 760, 761, 762, 764, 765, 766, &end # # 50 PHE HN 49 GLN QG 4.50 (# 1516:20 Unique) &rst ixpk= 1516, iat= 787, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 777, 778, &end # # 0 AMB 20-2:1517 0 AMB 20-1:1517 4.50 (# 1517:20 Double Ambig) &rst ixpk= 1517, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1=2411, 818, igr2=2435,2436, 824, 825, 826, &end # # 57 GLU HN 57 GLU HG+ 4.50 (# 1518:20 Unique) &rst ixpk= 1518, iat= 900, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 907, 908, &end # # 64 VAL HN 64 VAL MG2 3.50 (# 1519:20 Unique) &rst ixpk= 1519, iat=1011, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1021,1022,1023, &end # # 64 VAL HN 64 VAL MG1 4.50 (# 1520:20 Preassigned) &rst ixpk= 1520, iat=1011, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1017,1018,1019, &end # # 0 AMB 20-2:1521 0 AMB 20-1:1521 3.50 (# 1521:20 Double Ambig) &rst ixpk= 1521, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1073, 770, igr2=1080,1081, 871, 872, &end # # 67 LYS HN 67 LYS HG- 3.50 (# 1522:20 Unique) &rst ixpk= 1522, iat=1073, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1080,1081, &end # # 50 PHE HE 12 LEU HG 3.50 (# 1523:20 Unique) &rst ixpk= 1523, iat= -1, 177, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 797, 801, &end # # 74 LYS HN 74 LYS HG+ 3.50 (# 1524:20 Unique) &rst ixpk= 1524, iat=1181, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1188,1189, &end # # 74 LYS HN 74 LYS HG- 3.50 (# 1525:20 Unique) &rst ixpk= 1525, iat=1181, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1188,1189, &end # # 79 MET HN 79 MET HG+ 4.50 (# 1526:20 Unique) &rst ixpk= 1526, iat=1275, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1282,1283, &end # # 79 MET HN 79 MET HG- 4.50 (# 1527:20 Unique) &rst ixpk= 1527, iat=1275, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1282,1283, &end # # 80 LEU HN 80 LEU HG 6.00 (# 1528:20 Unique) &rst ixpk= 1528, iat=1294,1301, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 82 LEU HN 82 LEU HG 3.50 (# 1529:20 Unique) &rst ixpk= 1529, iat=1332,1339, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 85 THR HN 85 THR MG2 6.00 (# 1530:20 Unique) &rst ixpk= 1530, iat=1379, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=1385,1386,1387, &end # # 89 ILE HN 89 ILE HG1+ 3.50 (# 1531:20 Unique) &rst ixpk= 1531, iat=1430, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1440,1441, &end # # 89 ILE HN 89 ILE HG1- 4.50 (# 1532:20 Unique) &rst ixpk= 1532, iat=1430, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1440,1441, &end # # 0 AMB 20-2:1533 89 ILE MG2 6.00 (# 1533:20 Single Ambig) &rst ixpk= 1533, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1430,1420, igr2=1436,1437,1438, &end # # 92 VAL HN 92 VAL MG2 3.50 (# 1534:20 Preassigned) &rst ixpk= 1534, iat=1484, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1494,1495,1496, &end # # 94 THR HN 94 THR MG2 3.50 (# 1535:20 Preassigned) &rst ixpk= 1535, iat=1510, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1516,1517,1518, &end # # 95 GLU HN 95 GLU QG 3.50 (# 1536:20 Unique) &rst ixpk= 1536, iat=1524, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1531,1532, &end # # 96 VAL HN 96 VAL MG2 3.50 (# 1537:20 Unique) &rst ixpk= 1537, iat=1539, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1549,1550,1551, &end # # 0 AMB 20-2:1538 96 VAL MG1 3.50 (# 1538:20 Single Ambig) &rst ixpk= 1538, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1555, 955, 963,1539, igr2=1545,1546,1547, &end # # 98 ARG HN 98 ARG HG+ 3.50 (# 1539:20 Unique) &rst ixpk= 1539, iat=1575, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1582,1583, &end # # 98 ARG HN 98 ARG HG- 4.50 (# 1540:20 Unique) &rst ixpk= 1540, iat=1575, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1582,1583, &end # # 100 GLU HN 100 GLU QG 4.50 (# 1541:20 Unique) &rst ixpk= 1541, iat=1614, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1621,1622, &end # # 100 GLU HN 100 GLU QG 4.50 (# 1542:20 Unique) &rst ixpk= 1542, iat=1614, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1621,1622, &end # # 0 AMB 20-2:1543 101 LEU HG 3.50 (# 1543:20 Single Ambig) &rst ixpk= 1543, iat= -1,1636, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1629,1588, &end # # 108 THR HN 108 THR MG2 6.00 (# 1544:20 Unique) &rst ixpk= 1544, iat=1725, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=1731,1732,1733, &end # # 109 LYS HN 109 LYS HG+ 4.50 (# 1545:20 Unique) &rst ixpk= 1545, iat=1739, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1746,1747, &end # # 109 LYS HN 109 LYS HG- 4.50 (# 1546:20 Unique) &rst ixpk= 1546, iat=1739, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1746,1747, &end # # 110 VAL HN 110 VAL MG1 6.00 (# 1547:20 Unique) &rst ixpk= 1547, iat=1761, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=1767,1768,1769, &end # # 0 AMB 20-2:1548 111 LEU HG 6.00 (# 1548:20 Single Ambig) &rst ixpk= 1548, iat= -1,1784, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1777, 170, &end # # 0 AMB 20-2:1549 112 ILE HG1+ 4.50 (# 1549:20 Single Ambig) &rst ixpk= 1549, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1796, 134, igr2=1806,1807, &end # # 0 AMB 20-2:1550 112 ILE HG1- 4.50 (# 1550:20 Single Ambig) &rst ixpk= 1550, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1796, 134, igr2=1806,1807, &end # # 113 ILE HN 113 ILE HG1+ 4.50 (# 1551:20 Unique) &rst ixpk= 1551, iat=1815, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1825,1826, &end # # 113 ILE HN 113 ILE HG1- 4.50 (# 1552:20 Unique) &rst ixpk= 1552, iat=1815, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1825,1826, &end # # 0 AMB 20-2:1553 113 ILE MG2 4.50 (# 1553:20 Single Ambig) &rst ixpk= 1553, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1853,1815, igr2=1821,1822,1823, &end # # 118 GLU HN 118 GLU HG+ 3.50 (# 1554:20 Unique) &rst ixpk= 1554, iat=1886, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1893,1894, &end # # 118 GLU HN 118 GLU HG- 3.50 (# 1555:20 Unique) &rst ixpk= 1555, iat=1886, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1893,1894, &end # # 129 LYS HN 129 LYS QG 3.50 (# 1556:20 Unique) &rst ixpk= 1556, iat=2020, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2027,2028, &end # # 131 ILE HN 131 ILE MG2 4.50 (# 1558:20 Unique) &rst ixpk= 1558, iat=2054, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=2060,2061,2062, &end # # 0 AMB 20-2:1559 0 AMB 20-1:1559 3.50 (# 1559:20 Double Ambig) &rst ixpk= 1559, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.77, r4= 6.52, igr1=2073, 235,2621,1739, igr2=2083,2084, 276,2609,2610, &end # # 0 AMB 20-2:1560 132 ILE HG1- 4.50 (# 1560:20 Single Ambig) &rst ixpk= 1560, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2073,1739, igr2=2083,2084, &end # # 132 ILE HN 132 ILE MG2 4.50 (# 1561:20 Unique) &rst ixpk= 1561, iat=2073, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=2079,2080,2081, &end # # 136 ILE HN 136 ILE HG1+ 4.50 (# 1562:20 Unique) &rst ixpk= 1562, iat=2156, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2166,2167, &end # # 136 ILE HN 136 ILE HG1- 4.50 (# 1563:20 Unique) &rst ixpk= 1563, iat=2156, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2166,2167, &end # # 0 AMB 20-2:1564 136 ILE MG2 3.50 (# 1564:20 Single Ambig) &rst ixpk= 1564, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1853,2156, igr2=2162,2163,2164, &end # # 138 ILE HN 138 ILE HG1+ 4.50 (# 1565:20 Unique) &rst ixpk= 1565, iat=2182, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2192,2193, &end # # 138 ILE HN 138 ILE MG2 6.00 (# 1566:20 Unique) &rst ixpk= 1566, iat=2182, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=2188,2189,2190, &end # # 140 LYS HN 140 LYS QG 4.50 (# 1567:20 Unique) &rst ixpk= 1567, iat=2208, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2215,2216, &end # # 144 THR HN 144 THR MG2 3.50 (# 1568:20 Preassigned) &rst ixpk= 1568, iat=2284, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2290,2291,2292, &end # # 146 GLU HN 146 GLU HG+ 4.50 (# 1569:20 Unique) &rst ixpk= 1569, iat=2320, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2327,2328, &end # # 146 GLU HN 146 GLU HG- 4.50 (# 1570:20 Unique) &rst ixpk= 1570, iat=2320, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2327,2328, &end # # 149 GLU HN 149 GLU HG+ 3.50 (# 1571:20 Unique) &rst ixpk= 1571, iat=2363, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2370,2371, &end # # 151 LEU HN 151 LEU HG 3.50 (# 1572:20 Unique) &rst ixpk= 1572, iat=2392,2399, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:1573 0 AMB 20-1:1573 3.50 (# 1573:20 Double Ambig) &rst ixpk= 1573, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1=2428, 782, 783, igr2=2435,2436,1226,1227,1228, &end # # 153 LYS HN 153 LYS HG- 4.50 (# 1574:20 Unique) &rst ixpk= 1574, iat=2428, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2435,2436, &end # # 38 LEU HN 34 VAL MG1 6.00 (# 1575:20 Unique) &rst ixpk= 1575, iat= 607, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2= 534, 535, 536, &end # # 0 AMB 20-2:1576 0 AMB 20-1:1576 4.50 (# 1576:20 Double Ambig) &rst ixpk= 1576, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2621,2042,2073, igr2=2631,2632,2064,2065, &end # # 165 ILE HN 165 ILE HG1- 4.50 (# 1577:20 Unique) &rst ixpk= 1577, iat=2621, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2631,2632, &end # # 165 ILE HN 165 ILE MG2 4.50 (# 1578:20 Unique) &rst ixpk= 1578, iat=2621, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=2627,2628,2629, &end # # 0 AMB 20-2:1579 0 AMB 20-1:1579 3.50 (# 1579:20 Double Ambig) &rst ixpk= 1579, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2640,1969,2659,1988, igr2=2647,1979,1980, &end # # 168 THR HN 168 THR MG2 3.50 (# 1580:20 Preassigned) &rst ixpk= 1580, iat=2671, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2677,2678,2679, &end # # 0 AMB 20-2:1581 0 AMB 20-1:1581 3.50 (# 1581:20 Double Ambig) &rst ixpk= 1581, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.22, r4= 7.97, igr1= 923, 931,1216, 199, 203, 998,1007, 925, 929,1220, 201, igr2= 904,1246,1247,1083,1084, 874, 875, &end # # 172 LEU HN 172 LEU HG 3.50 (# 1582:20 Unique) &rst ixpk= 1582, iat=2742,2749, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:1583 0 AMB 20-1:1583 4.50 (# 1583:20 Double Ambig) &rst ixpk= 1583, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1=2834, 697,2863, igr2=2840,2841,2842,1021,1022,1023, &end # # 148 GLN HN 148 GLN HG+ 3.50 (# 1584:20 Unique) &rst ixpk= 1584, iat=2346, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2353,2354, &end # # 148 GLN HN 148 GLN HG- 4.50 (# 1585:20 Unique) &rst ixpk= 1585, iat=2346, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2353,2354, &end # # 179 LEU HN 179 LEU HG 3.50 (# 1586:20 Unique) &rst ixpk= 1586, iat=2863,2870, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 180 GLN HN 180 GLN QG 4.50 (# 1587:20 Unique) &rst ixpk= 1587, iat=2882, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2889,2890, &end # # 186 ILE HN 186 ILE HG1+ 3.50 (# 1588:20 Unique) &rst ixpk= 1588, iat=2999, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=3009,3010, &end # # 186 ILE HN 186 ILE MG2 4.50 (# 1589:20 Preassigned) &rst ixpk= 1589, iat=2999, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=3005,3006,3007, &end # # 0 AMB 20-2:1590 0 AMB 20-1:1590 3.50 (# 1590:20 Double Ambig) &rst ixpk= 1590, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=3018,2358,2359, igr2=3025,3026,2353,2354, &end # # 0 AMB 20-2:1591 0 AMB 20-1:1591 4.50 (# 1591:20 Double Ambig) &rst ixpk= 1591, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=3018,2358,2359, igr2=3025,3026,2353,2354, &end # # 0 AMB 20-2:1592 0 AMB 20-1:1592 4.50 (# 1592:20 Double Ambig) &rst ixpk= 1592, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1=2257,2261, 709, 710, 87,2259, igr2=1893,1894, 77, 78, &end # # 0 AMB 20-2:1593 0 AMB 20-1:1593 4.50 (# 1593:20 Double Ambig) &rst ixpk= 1593, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1=2257,2261, 709, 710, 87,2259, igr2=1893,1894, 77, 78, &end # # 8 ASP HN 8 ASP HB2 3.50 (# 1594:20 Unique) &rst ixpk= 1594, iat= 103, 107, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:1595 9 LEU HB2 6.00 (# 1595:20 Single Ambig) &rst ixpk= 1595, iat= -1, 119, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 134,1796, &end # # 12 LEU HN 11 PHE QB 4.50 (# 1596:20 Unique) &rst ixpk= 1596, iat= 170, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 154, 155, &end # # 17 MET HN 16 SER QB 4.50 (# 1597:20 Unique) &rst ixpk= 1597, iat= 239, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 232, 233, &end # # 20 GLN HN 19 LEU HB- 4.50 (# 1598:20 Unique) &rst ixpk= 1598, iat= 288, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 273, 274, &end # # 22 ASP HN 21 PRO HB3 4.50 (# 1599:20 Unique) &rst ixpk= 1599, iat= 319, 313, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 22 ASP HN 21 PRO HB2 4.50 (# 1600:20 Unique) &rst ixpk= 1600, iat= 319, 312, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:1601 0 AMB 20-1:1601 3.50 (# 1601:20 Double Ambig) &rst ixpk= 1601, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.47, r4= 7.22, igr1= 331,1964,1965, 378, 379, igr2= 323, 324,1992,1993, 447, 448, 447, 448, &end # # 23 GLU HN 22 ASP HB- 4.50 (# 1602:20 Unique) &rst ixpk= 1602, iat= 331, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 323, 324, &end # # 24 PHE HN 23 GLU HB- 6.00 (# 1603:20 Unique) &rst ixpk= 1603, iat= 346, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2= 335, 336, &end # # 26 LYS HN 0 AMB 20-1:1604 3.50 (# 1604:20 Single Ambig) &rst ixpk= 1604, iat= 383, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr2= 370, 371, 370, 371, &end # # 26 LYS HN 0 AMB 20-1:1605 3.50 (# 1605:20 Single Ambig) &rst ixpk= 1605, iat= 383, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr2= 370, 371, 370, 371, &end # # 0 AMB 20-2:1606 0 AMB 20-1:1606 2.70 (# 1606:20 Double Ambig) &rst ixpk= 1606, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.29, r4= 5.04, igr1=2761, 383,2783, 405, igr2=2765,2766, 387, 388, &end # # 28 LEU HN 27 ILE HB 3.50 (# 1607:20 Unique) &rst ixpk= 1607, iat= 424, 409, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 29 ASP HN 28 LEU HB+ 4.50 (# 1608:20 Unique) &rst ixpk= 1608, iat= 443, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 428, 429, &end # # 29 ASP HN 28 LEU HB- 4.50 (# 1609:20 Unique) &rst ixpk= 1609, iat= 443, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 428, 429, &end # # 0 AMB 20-2:1610 0 AMB 20-1:1610 3.50 (# 1610:20 Double Ambig) &rst ixpk= 1610, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1121, 455, igr2=1125,1126, 447, 448, 447, 448, &end # # 31 MET HN 30 PHE QB 3.50 (# 1611:20 Unique) &rst ixpk= 1611, iat= 475, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 459, 460, &end # # 32 LYS HN 31 MET HB- 4.50 (# 1613:20 Unique) &rst ixpk= 1613, iat= 494, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 479, 480, &end # # 0 AMB 20-2:1614 0 AMB 20-1:1614 3.50 (# 1614:20 Double Ambig) &rst ixpk= 1614, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 585, 516, igr2= 589, 590, 498, 499, &end # # 34 VAL HN 33 ASP QB 3.50 (# 1615:20 Unique) &rst ixpk= 1615, iat= 528, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 520, 521, &end # # 35 MET HN 34 VAL HB 3.50 (# 1616:20 Unique) &rst ixpk= 1616, iat= 544, 532, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 36 LYS HN 35 MET HB2 6.00 (# 1617:20 Unique) &rst ixpk= 1617, iat= 563, 548, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 20-2:1618 0 AMB 20-1:1618 3.50 (# 1618:20 Double Ambig) &rst ixpk= 1618, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 585, 516, igr2= 567, 568, 498, 499, &end # # 0 AMB 20-2:1619 0 AMB 20-1:1619 3.50 (# 1619:20 Double Ambig) &rst ixpk= 1619, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 585, 516, igr2= 567, 568, 498, 499, &end # # 38 LEU HN 0 AMB 20-1:1620 3.50 (# 1620:20 Single Ambig) &rst ixpk= 1620, iat= 607, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr2= 589, 590, 589, 590, &end # # 0 AMB 20-2:1621 0 AMB 20-1:1621 3.50 (# 1621:20 Double Ambig) &rst ixpk= 1621, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1027, 607, igr2=1031,1032, 589, 590, 589, 590, &end # # 0 AMB 20-2:1622 0 AMB 20-1:1622 3.50 (# 1622:20 Double Ambig) &rst ixpk= 1622, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 676,1011, igr2= 669, 670, 992, &end # # 44 GLN HN 43 TYR HB2 4.50 (# 1623:20 Unique) &rst ixpk= 1623, iat= 697, 680, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:1624 0 AMB 20-1:1624 4.50 (# 1624:20 Double Ambig) &rst ixpk= 1624, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 697,1484, igr2= 681, 847, 848, &end # # 45 PHE HN 0 AMB 20-1:1625 4.50 (# 1625:20 Single Ambig) &rst ixpk= 1625, iat= 714, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr2= 701, 702, 701, 702, &end # # 46 ALA HN 45 PHE HB3 4.50 (# 1626:20 Unique) &rst ixpk= 1626, iat= 734, 719, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 46 ALA HN 45 PHE HB2 4.50 (# 1627:20 Unique) &rst ixpk= 1627, iat= 734, 718, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 47 ALA HN 46 ALA MB 3.50 (# 1628:20 Unique) &rst ixpk= 1628, iat= 744, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 738, 739, 740, &end # # 0 AMB 20-2:1629 50 PHE HB3 6.00 (# 1629:20 Single Ambig) &rst ixpk= 1629, iat= -1, 792, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 807, 221, &end # # 52 THR HN 51 SER HB+ 4.50 (# 1630:20 Unique) &rst ixpk= 1630, iat= 818, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 811, 812, &end # # 52 THR HN 51 SER HB- 4.50 (# 1631:20 Unique) &rst ixpk= 1631, iat= 818, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 811, 812, &end # # 53 SER HN 52 THR HB 3.50 (# 1632:20 Unique) &rst ixpk= 1632, iat= 832, 822, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 54 TYR HN 53 SER QB 3.50 (# 1633:20 Unique) &rst ixpk= 1633, iat= 843, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 836, 837, &end # # 0 AMB 20-2:1634 0 AMB 20-1:1634 4.50 (# 1634:20 Double Ambig) &rst ixpk= 1634, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 864, 150, igr2= 847, 848,1800, &end # # 55 LYS HN 54 TYR HB- 4.50 (# 1635:20 Unique) &rst ixpk= 1635, iat= 864, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 847, 848, &end # # 0 AMB 20-2:1636 57 GLU HB3 4.50 (# 1636:20 Single Ambig) &rst ixpk= 1636, iat= -1, 905, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 915, 782, 783, 744, &end # # 0 AMB 20-2:1637 0 AMB 20-1:1637 3.50 (# 1637:20 Double Ambig) &rst ixpk= 1637, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 915, 782, 783, igr2= 904, 874, 875, &end # # 59 ASP HN 58 PHE HB+ 4.50 (# 1638:20 Unique) &rst ixpk= 1638, iat= 935, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 919, 920, &end # # 59 ASP HN 58 PHE HB- 4.50 (# 1639:20 Unique) &rst ixpk= 1639, iat= 935, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 919, 920, &end # # 61 SER HN 60 PHE HB+ 3.50 (# 1640:20 Unique) &rst ixpk= 1640, iat= 967, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 951, 952, &end # # 61 SER HN 60 PHE HB- 4.50 (# 1641:20 Unique) &rst ixpk= 1641, iat= 967, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 951, 952, &end # # 63 TYR HN 62 ASP HB2 4.50 (# 1644:20 Unique) &rst ixpk= 1644, iat= 990, 982, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 64 VAL HN 63 TYR HB+ 4.50 (# 1645:20 Unique) &rst ixpk= 1645, iat=1011, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 994, 995, &end # # 64 VAL HN 63 TYR HB- 4.50 (# 1646:20 Unique) &rst ixpk= 1646, iat=1011, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 994, 995, &end # # 0 AMB 20-2:1647 0 AMB 20-1:1647 3.50 (# 1647:20 Double Ambig) &rst ixpk= 1647, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2983,1027, igr2=2987,1015, &end # # 66 TRP HN 65 LYS HB+ 3.50 (# 1648:20 Unique) &rst ixpk= 1648, iat=1049, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1031,1032, &end # # 0 AMB 20-2:1649 0 AMB 20-1:1649 3.50 (# 1649:20 Double Ambig) &rst ixpk= 1649, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 585,1049, igr2= 589, 590,1031,1032, &end # # 67 LYS HN 66 TRP HB3 4.50 (# 1650:20 Unique) &rst ixpk= 1650, iat=1073,1054, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 67 LYS HN 66 TRP HB2 4.50 (# 1651:20 Unique) &rst ixpk= 1651, iat=1073,1053, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:1652 0 AMB 20-1:1652 3.50 (# 1652:20 Double Ambig) &rst ixpk= 1652, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2105,1095, igr2=2097,1077,1078, &end # # 0 AMB 20-2:1654 0 AMB 20-1:1654 3.50 (# 1654:20 Double Ambig) &rst ixpk= 1654, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.77, r4= 6.52, igr1= 494,2491,1121, 818, igr2= 498, 499,2495,1115,1280, &end # # 0 AMB 20-2:1655 0 AMB 20-1:1655 3.50 (# 1655:20 Double Ambig) &rst ixpk= 1655, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1133, 424, igr2=1125,1126, 447, 448, &end # # 71 ALA HN 70 ASP HB- 3.50 (# 1656:20 Unique) &rst ixpk= 1656, iat=1133, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1125,1126, &end # # 0 AMB 20-2:1657 72 LEU HB3 6.00 (# 1657:20 Single Ambig) &rst ixpk= 1657, iat= -1,1148, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1162, 927,1181, &end # # 0 AMB 20-2:1658 0 AMB 20-1:1658 4.50 (# 1658:20 Double Ambig) &rst ixpk= 1658, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.07, r4= 7.82, igr1=1220, 923, 931,1181,2450, igr2=1207,1208,2415, &end # # 0 AMB 20-2:1659 0 AMB 20-1:1659 4.50 (# 1659:20 Double Ambig) &rst ixpk= 1659, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.07, r4= 7.82, igr1=1220, 923, 931,1181,2450, igr2=1207,1208,2416, &end # # 77 LYS HN 0 AMB 20-1:1660 6.00 (# 1660:20 Single Ambig) &rst ixpk= 1660, iat=1236, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2=1224,1262, &end # # 0 AMB 20-2:1661 79 MET HB2 4.50 (# 1661:20 Single Ambig) &rst ixpk= 1661, iat= -1,1279, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1294, 807, &end # # 0 AMB 20-2:1662 0 AMB 20-1:1662 4.50 (# 1662:20 Double Ambig) &rst ixpk= 1662, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1313, 269, igr2=1298,1299,1336,1337, &end # # 82 LEU HN 81 LEU HB3 4.50 (# 1663:20 Unique) &rst ixpk= 1663, iat=1332,1318, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 82 LEU HN 81 LEU HB2 4.50 (# 1664:20 Unique) &rst ixpk= 1664, iat=1332,1317, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 83 THR HN 82 LEU HB+ 3.50 (# 1665:20 Unique) &rst ixpk= 1665, iat=1351, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1336,1337, &end # # 83 THR HN 82 LEU HB- 3.50 (# 1666:20 Unique) &rst ixpk= 1666, iat=1351, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1336,1337, &end # # 86 PHE HN 85 THR HB 4.50 (# 1667:20 Unique) &rst ixpk= 1667, iat=1393,1383, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 87 GLY HN 86 PHE HB2 4.50 (# 1668:20 Unique) &rst ixpk= 1668, iat=1413,1397, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 87 GLY HN 86 PHE HB3 4.50 (# 1669:20 Unique) &rst ixpk= 1669, iat=1413,1398, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:1670 88 ALA MB 3.50 (# 1670:20 Single Ambig) &rst ixpk= 1670, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1420,1430, igr2=1424,1425,1426, &end # # 90 ASN HN 89 ILE HB 3.50 (# 1671:20 Unique) &rst ixpk= 1671, iat=1449,1434, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:1672 91 TYR HB3 3.50 (# 1672:20 Single Ambig) &rst ixpk= 1672, iat= -1,1468, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1484,1463, &end # # 0 AMB 20-2:1673 91 TYR HB2 3.50 (# 1673:20 Single Ambig) &rst ixpk= 1673, iat= -1,1467, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1463,1484, &end # # 94 THR HN 93 ALA MB 3.50 (# 1674:20 Unique) &rst ixpk= 1674, iat=1510, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1504,1505,1506, &end # # 95 GLU HN 94 THR HB 4.50 (# 1675:20 Unique) &rst ixpk= 1675, iat=1524,1514, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:1676 0 AMB 20-1:1676 3.50 (# 1676:20 Double Ambig) &rst ixpk= 1676, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 955, 963,1539,1555, 998,1007, igr2= 701, 702, 701, 702,1543, &end # # 100 GLU HN 99 GLU QB 6.00 (# 1677:20 Unique) &rst ixpk= 1677, iat=1614, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2=1603,1604, &end # # 101 LEU HN 100 GLU HB+ 3.50 (# 1678:20 Unique) &rst ixpk= 1678, iat=1629, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1618,1619, &end # # 101 LEU HN 100 GLU HB- 4.50 (# 1679:20 Unique) &rst ixpk= 1679, iat=1629, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1618,1619, &end # # 106 ASP HN 105 PRO HB3 4.50 (# 1680:20 Unique) &rst ixpk= 1680, iat=1703,1697, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 107 ALA HN 106 ASP HB+ 4.50 (# 1681:20 Unique) &rst ixpk= 1681, iat=1715, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1707,1708, &end # # 0 AMB 20-2:1682 0 AMB 20-1:1682 3.50 (# 1682:20 Double Ambig) &rst ixpk= 1682, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=2563,1715, igr2=2567,2568,1707,1708, &end # # 108 THR HN 107 ALA MB 3.50 (# 1683:20 Unique) &rst ixpk= 1683, iat=1725, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1719,1720,1721, &end # # 109 LYS HN 108 THR HB 4.50 (# 1684:20 Unique) &rst ixpk= 1684, iat=1739,1729, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 110 VAL HN 0 AMB 20-1:1685 6.00 (# 1685:20 Single Ambig) &rst ixpk= 1685, iat=1761, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2=1744, 91, &end # # 0 AMB 20-2:1686 111 LEU HB3 4.50 (# 1686:20 Single Ambig) &rst ixpk= 1686, iat= -1,1782, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2116,1796, 134, &end # # 0 AMB 20-2:1687 111 LEU HB2 4.50 (# 1687:20 Single Ambig) &rst ixpk= 1687, iat= -1,1781, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1796, 134, &end # # 0 AMB 20-2:1688 0 AMB 20-1:1688 4.50 (# 1688:20 Double Ambig) &rst ixpk= 1688, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1834,1365,2137, igr2=1819,1336,1337,2160, &end # # 119 ALA HN 118 GLU HB2 4.50 (# 1689:20 Unique) &rst ixpk= 1689, iat=1901,1890, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 120 THR HN 119 ALA MB 3.50 (# 1690:20 Unique) &rst ixpk= 1690, iat=1911, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1905,1906,1907, &end # # 122 SER HN 121 ASP HB+ 3.50 (# 1691:20 Unique) &rst ixpk= 1691, iat=1937, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1929,1930, &end # # 122 SER HN 121 ASP HB- 3.50 (# 1692:20 Unique) &rst ixpk= 1692, iat=1937, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1929,1930, &end # # 0 AMB 20-2:1693 122 SER QB 4.50 (# 1693:20 Single Ambig) &rst ixpk= 1693, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1948,2462, igr2=1941,1942, &end # # 129 LYS HN 128 ALA MB 4.50 (# 1694:20 Unique) &rst ixpk= 1694, iat=2020, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=2014,2015,2016, &end # # 0 AMB 20-2:1695 135 ILE HB 4.50 (# 1695:20 Single Ambig) &rst ixpk= 1695, iat= -1,2141, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2156,1853, &end # # 137 GLY HN 136 ILE HB 6.00 (# 1696:20 Unique) &rst ixpk= 1696, iat=2175,2160, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 20-2:1697 138 ILE HB 6.00 (# 1697:20 Single Ambig) &rst ixpk= 1697, iat= -1,2186, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2201,1879, &end # # 142 PHE HN 141 HIS HB+ 6.00 (# 1700:20 Unique) &rst ixpk= 1700, iat=2247, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2=2234,2235, &end # # 0 AMB 20-2:1701 0 AMB 20-1:1701 3.50 (# 1701:20 Double Ambig) &rst ixpk= 1701, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2677,2678,2679, 657, 658, 659, igr2=2675, 655, &end # # 0 AMB 20-2:1703 0 AMB 20-1:1703 3.50 (# 1703:20 Double Ambig) &rst ixpk= 1703, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2346,2335,2943,2999, igr2=2339,2340,2945, &end # # 0 AMB 20-2:1704 0 AMB 20-1:1704 4.50 (# 1704:20 Double Ambig) &rst ixpk= 1704, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.93, r4= 8.68, igr1=2378,2346,2428, 383, 405, igr2=2367,2368,2324,2325, 335, 336, &end # # 0 AMB 20-2:1705 0 AMB 20-1:1705 4.50 (# 1705:20 Double Ambig) &rst ixpk= 1705, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.14, r4= 7.89, igr1=2378,2279,2280,2428, igr2=2367,2368,2218,2219, &end # # 153 LYS HN 152 HIS HB2 4.50 (# 1706:20 Unique) &rst ixpk= 1706, iat=2428,2415, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 153 LYS HN 152 HIS HB3 4.50 (# 1707:20 Unique) &rst ixpk= 1707, iat=2428,2416, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 154 PHE HN 153 LYS HB+ 4.50 (# 1708:20 Unique) &rst ixpk= 1708, iat=2450, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2432,2433, &end # # 0 AMB 20-2:1709 155 ALA MB 4.50 (# 1709:20 Single Ambig) &rst ixpk= 1709, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1=2571,2579,2424, igr2=2474,2475,2476, &end # # 0 AMB 20-2:1710 0 AMB 20-1:1710 3.50 (# 1710:20 Double Ambig) &rst ixpk= 1710, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2548, 405, 383, igr2=2541,2542, 348, &end # # 164 LYS HN 163 VAL HB 6.00 (# 1711:20 Unique) &rst ixpk= 1711, iat=2599,2587, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 20-2:1712 165 ILE HB 4.50 (# 1712:20 Single Ambig) &rst ixpk= 1712, iat= -1,2625, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2640,2659, &end # # 0 AMB 20-2:1713 0 AMB 20-1:1713 3.50 (# 1713:20 Double Ambig) &rst ixpk= 1713, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2671,2450, igr2=2663,2664,2663,2664,2454,2455, &end # # 0 AMB 20-2:1715 0 AMB 20-1:1715 3.50 (# 1715:20 Double Ambig) &rst ixpk= 1715, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 665,2705,2685, igr2= 655,2675, &end # # 0 AMB 20-2:1716 169 PHE HB3 4.50 (# 1716:20 Single Ambig) &rst ixpk= 1716, iat= -1,2690, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2685,2705, &end # # 171 LYS HN 170 GLU QB 3.50 (# 1717:20 Unique) &rst ixpk= 1717, iat=2720, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2709,2710, &end # # 0 AMB 20-2:1718 0 AMB 20-1:1718 6.00 (# 1718:20 Double Ambig) &rst ixpk= 1718, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.08, r4= 9.83, igr1=1049,2834,2010, igr2= 983,2787,2033,2034, &end # # 177 THR HN 176 PHE HB+ 6.00 (# 1719:20 Unique) &rst ixpk= 1719, iat=2834, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2=2818,2819, &end # # 177 THR HN 176 PHE HB- 4.50 (# 1720:20 Unique) &rst ixpk= 1720, iat=2834, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2818,2819, &end # # 178 GLU HN 177 THR HB 3.50 (# 1721:20 Unique) &rst ixpk= 1721, iat=2848,2838, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 180 GLN HN 0 AMB 20-1:1722 4.50 (# 1722:20 Single Ambig) &rst ixpk= 1722, iat=2882, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr2=2867,2868,2867,2868, &end # # 180 GLN HN 0 AMB 20-1:1723 4.50 (# 1723:20 Single Ambig) &rst ixpk= 1723, iat=2882, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr2=2867,2868,2867,2868, &end # # 0 AMB 20-2:1724 0 AMB 20-1:1724 3.50 (# 1724:20 Double Ambig) &rst ixpk= 1724, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.80, r4= 7.55, igr1=2899,2697,2695,2699,1565,1569, 356, 360, 467, igr2=2886,2887, 276,1784,2166,2167, &end # # 0 AMB 20-2:1725 0 AMB 20-1:1725 4.50 (# 1725:20 Double Ambig) &rst ixpk= 1725, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1=2999,2962, 947, igr2=2987, 701, 702, &end # # 187 GLU HN 186 ILE HB 4.50 (# 1726:20 Unique) &rst ixpk= 1726, iat=3018,3003, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:1727 21 PRO HA 3.50 (# 1727:20 Single Ambig) &rst ixpk= 1727, iat= -1, 315, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 346, 366, &end # # 0 AMB 20-2:1728 0 AMB 20-1:1728 3.50 (# 1728:20 Double Ambig) &rst ixpk= 1728, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 366,2863, 346, igr2= 321,2797, &end # # 0 AMB 20-2:1729 23 GLU HA 4.50 (# 1729:20 Single Ambig) &rst ixpk= 1729, iat= -1, 333, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 383, 405, &end # # 0 AMB 20-2:1730 0 AMB 20-1:1730 3.50 (# 1730:20 Double Ambig) &rst ixpk= 1730, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 424, 463, 471, igr2= 368,2744, &end # # 29 ASP HN 26 LYS HA 3.50 (# 1731:20 Unique) &rst ixpk= 1731, iat= 443, 385, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 30 PHE HN 27 ILE HA 4.50 (# 1732:20 Unique) &rst ixpk= 1732, iat= 455, 407, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 33 ASP HN 30 PHE HA 3.50 (# 1733:20 Unique) &rst ixpk= 1733, iat= 516, 457, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:1734 31 MET HA 4.50 (# 1734:20 Single Ambig) &rst ixpk= 1734, iat= -1, 477, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 528, 494, &end # # 0 AMB 20-2:1735 32 LYS HA 4.50 (# 1735:20 Single Ambig) &rst ixpk= 1735, iat= -1, 496, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 544, 475, &end # # 36 LYS HN 33 ASP HA 3.50 (# 1736:20 Unique) &rst ixpk= 1736, iat= 563, 518, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:1737 0 AMB 20-1:1737 3.50 (# 1737:20 Double Ambig) &rst ixpk= 1737, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1420, 585,1430, igr2=1381, 530, &end # # 0 AMB 20-2:1738 0 AMB 20-1:1738 4.50 (# 1738:20 Double Ambig) &rst ixpk= 1738, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 990,1955, igr2= 949,1971, &end # # 8 ASP HN 7 VAL HA 3.50 (# 1739:20 Unique) &rst ixpk= 1739, iat= 103, 89, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:1740 62 ASP HA 3.50 (# 1740:20 Single Ambig) &rst ixpk= 1740, iat= -1, 980, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1027,1062, &end # # 72 LEU HN 69 PRO HA 4.50 (# 1741:20 Unique) &rst ixpk= 1741, iat=1143,1117, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:1742 70 ASP HA 3.50 (# 1742:20 Single Ambig) &rst ixpk= 1742, iat= -1,1123, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1162,1181, &end # # 0 AMB 20-2:1743 86 PHE HA 4.50 (# 1743:20 Single Ambig) &rst ixpk= 1743, iat= -1,1395, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1430,1420, &end # # 0 AMB 20-2:1744 0 AMB 20-1:1744 4.50 (# 1744:20 Double Ambig) &rst ixpk= 1744, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1=1449,2247,2983, igr2=1415,1416,1881,1882,3035,3036, &end # # 0 AMB 20-2:1745 88 ALA HA 3.50 (# 1745:20 Single Ambig) &rst ixpk= 1745, iat= -1,1422, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1463,1484, &end # # 0 AMB 20-2:1746 89 ILE HA 3.50 (# 1746:20 Single Ambig) &rst ixpk= 1746, iat= -1,1432, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1484,1463, &end # # 0 AMB 20-2:1747 90 ASN HA 3.50 (# 1747:20 Single Ambig) &rst ixpk= 1747, iat= -1,1451, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1500,1463,1484, &end # # 95 GLU HN 92 VAL HA 6.00 (# 1748:20 Unique) &rst ixpk= 1748, iat=1524,1486, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 148 GLN HN 145 LYS HA 3.50 (# 1749:20 Unique) &rst ixpk= 1749, iat=2346,2300, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:1750 149 GLU HA 3.50 (# 1750:20 Single Ambig) &rst ixpk= 1750, iat= -1,2365, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2363,2411,2421, &end # # 0 AMB 20-2:1751 0 AMB 20-1:1751 3.50 (# 1751:20 Double Ambig) &rst ixpk= 1751, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1563,1571,2563, igr2=1502,2529, &end # # 0 AMB 20-2:1752 0 AMB 20-1:1752 3.50 (# 1752:20 Double Ambig) &rst ixpk= 1752, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 405,2742,2761, igr2= 385,2707, &end # # 0 AMB 20-2:1753 171 LYS HA 3.50 (# 1753:20 Single Ambig) &rst ixpk= 1753, iat= -1,2722, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2783,2761,2742, &end # # 176 PHE HN 173 LYS HA 4.50 (# 1754:20 Unique) &rst ixpk= 1754, iat=2814,2763, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:1755 176 PHE HA 3.50 (# 1755:20 Single Ambig) &rst ixpk= 1755, iat= -1,2816, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2863,2834, &end # # 180 GLN HN 177 THR HA 6.00 (# 1756:20 Unique) &rst ixpk= 1756, iat=2882,2836, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 181 LYS HN 178 GLU HA 3.50 (# 1757:20 Unique) &rst ixpk= 1757, iat=2899,2850, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:1758 43 TYR HA 3.50 (# 1758:20 Single Ambig) &rst ixpk= 1758, iat= -1, 678, r1= 0.00, r2= 1.80, r3= 4.58, r4= 5.33, igr1= 87, 684, 693, 709, 710, &end # # 9 LEU HN 45 PHE HA 4.50 (# 1759:20 Unique) &rst ixpk= 1759, iat= 115, 716, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 11 PHE HN 47 ALA HA 3.50 (# 1760:20 Unique) &rst ixpk= 1760, iat= 150, 746, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:1761 49 GLN HA 3.50 (# 1761:20 Single Ambig) &rst ixpk= 1761, iat= -1, 772, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 189, 754, &end # # 46 ALA HN 10 VAL HA 3.50 (# 1763:20 Unique) &rst ixpk= 1763, iat= 734, 136, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:1764 12 LEU HA 3.50 (# 1764:20 Single Ambig) &rst ixpk= 1764, iat= -1, 172, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 189, 754, &end # # 0 AMB 20-2:1765 111 LEU HA 3.50 (# 1765:20 Single Ambig) &rst ixpk= 1765, iat= -1,1779, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1796, 134, &end # # 12 LEU HN 113 ILE HA 4.50 (# 1766:20 Unique) &rst ixpk= 1766, iat= 170,1817, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:1767 0 AMB 20-1:1767 3.50 (# 1767:20 Double Ambig) &rst ixpk= 1767, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1725, 967, 978, igr2= 89, 969, &end # # 110 VAL HN 9 LEU HA 4.50 (# 1768:20 Unique) &rst ixpk= 1768, iat=1761, 117, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:1769 11 PHE HA 4.50 (# 1769:20 Single Ambig) &rst ixpk= 1769, iat= -1, 152, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1796,1834, 134, &end # # 114 ILE HN 13 PHE HA 4.50 (# 1770:20 Unique) &rst ixpk= 1770, iat=1834, 191, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 111 LEU HN 133 ARG HA 4.50 (# 1771:20 Unique) &rst ixpk= 1771, iat=1777,2094, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:1772 135 ILE HA 3.50 (# 1772:20 Single Ambig) &rst ixpk= 1772, iat= -1,2139, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1815,2599, &end # # 0 AMB 20-2:1773 137 GLY HA+ 4.50 (# 1773:20 Single Ambig) &rst ixpk= 1773, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1853,2156, igr2=2177,2178, &end # # 0 AMB 20-2:1774 137 GLY HA- 6.00 (# 1774:20 Single Ambig) &rst ixpk= 1774, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1=1853,2156, igr2=2177,2178, &end # # 0 AMB 20-2:1775 110 VAL HA 3.50 (# 1775:20 Single Ambig) &rst ixpk= 1775, iat= -1,1763, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2073,1739, &end # # 0 AMB 20-2:1776 112 ILE HA 4.50 (# 1776:20 Single Ambig) &rst ixpk= 1776, iat= -1,1798, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1796,2116, &end # # 0 AMB 20-2:1777 114 ILE HA 3.50 (# 1777:20 Single Ambig) &rst ixpk= 1777, iat= -1,1836, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1853,2156, &end # # 164 LYS HN 136 ILE HA 3.50 (# 1778:20 Unique) &rst ixpk= 1778, iat=2599,2158, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 137 GLY HN 165 ILE HA 3.50 (# 1780:20 Unique) &rst ixpk= 1780, iat=2175,2623, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 57 GLU HN 48 VAL HA 3.50 (# 1781:20 Unique) &rst ixpk= 1781, iat= 900, 756, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 48 VAL HA 56 THR HA 3.50 (# 1782:20 Unique) &rst ixpk= 1782, iat= 756, 888, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 56 THR HA 48 VAL HA 3.50 (# 1783:20 Unique) &rst ixpk= 1783, iat= 888, 756, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 54 TYR HA 50 PHE HA 3.50 (# 1784:20 Unique) &rst ixpk= 1784, iat= 845, 789, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 50 PHE HA 54 TYR HA 3.50 (# 1785:20 Unique) &rst ixpk= 1785, iat= 789, 845, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 170 GLU QB 168 THR HB 4.50 (# 1786:20 Unique) &rst ixpk= 1786, iat= -1,2675, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2709,2710, &end # # 0 AMB 20-2:1787 115 THR HB 3.50 (# 1787:20 Single Ambig) &rst ixpk= 1787, iat= -1,1857, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 213, 214, 213, 214, &end # # 0 AMB 20-2:1788 115 THR HB 3.50 (# 1788:20 Single Ambig) &rst ixpk= 1788, iat= -1,1857, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 799, 797, 801, &end # # 0 AMB 20-2:1789 115 THR HB 3.50 (# 1789:20 Single Ambig) &rst ixpk= 1789, iat= -1,1857, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1859,1860,1861,1357,1358,1359, &end # # 144 THR MG2 144 THR HB 3.50 (# 1790:20 Unique) &rst ixpk= 1790, iat= -1,2288, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2290,2291,2292, &end # # 0 AMB 20-2:1791 0 AMB 20-1:1791 3.50 (# 1791:20 Double Ambig) &rst ixpk= 1791, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2677,2678,2679, 657, 658, 659, igr2=2675, 655, &end # # 135 ILE MD1 115 THR HB 4.50 (# 1792:20 Unique) &rst ixpk= 1792, iat= -1,1857, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2150,2151,2152, &end # # 113 ILE MG2 115 THR HB 3.50 (# 1793:20 Unique) &rst ixpk= 1793, iat= -1,1857, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1821,1822,1823, &end # # 146 GLU HN 144 THR HB 4.50 (# 1794:20 Unique) &rst ixpk= 1794, iat=2320,2288, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:1796 0 AMB 20-1:1796 4.50 (# 1796:20 Double Ambig) &rst ixpk= 1796, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=2327,2328,2712,2713, igr2=2288,2675, &end # # 0 AMB 20-2:1797 0 AMB 20-1:1797 6.00 (# 1797:20 Double Ambig) &rst ixpk= 1797, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1=2687,2300, igr2=2675,2288, &end # # 95 GLU QG 94 THR HB 4.50 (# 1799:20 Unique) &rst ixpk= 1799, iat= -1,1514, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1531,1532, &end # # 94 THR MG2 94 THR HB 2.70 (# 1800:20 Unique) &rst ixpk= 1800, iat= -1,1514, r1= 0.00, r2= 1.80, r3= 3.24, r4= 3.99, igr1=1516,1517,1518, &end # # 0 AMB 20-2:1801 94 THR HB 6.00 (# 1801:20 Single Ambig) &rst ixpk= 1801, iat= -1,1514, r1= 0.00, r2= 1.80, r3= 8.49, r4= 9.24, igr1=1504,1505,1506,2004,2005,2006,1582,1583, &end # # 0 AMB 20-2:1803 83 THR HB 3.50 (# 1803:20 Single Ambig) &rst ixpk= 1803, iat= -1,1355, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1917,1918,1919,1357,1358,1359, &end # # 120 THR MG2 120 THR HB 3.50 (# 1804:20 Unique) &rst ixpk= 1804, iat= -1,1915, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1917,1918,1919, &end # # 82 LEU MDX 120 THR HB 4.50 (# 1805:20 Unique) &rst ixpk= 1805, iat= -1,1915, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1341,1342,1343,1345,1346,1347, &end # # 82 LEU MDY 120 THR HB 4.50 (# 1806:20 Unique) &rst ixpk= 1806, iat= -1,1915, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1341,1342,1343,1345,1346,1347, &end # # 119 ALA HA 83 THR HB 4.50 (# 1807:20 Unique) &rst ixpk= 1807, iat=1903,1355, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 83 THR HN 120 THR HB 4.50 (# 1811:20 Unique) &rst ixpk= 1811, iat=1351,1915, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:1812 150 THR HB 3.50 (# 1812:20 Single Ambig) &rst ixpk= 1812, iat= -1,2382, r1= 0.00, r2= 1.80, r3= 4.58, r4= 5.33, igr1=2384,2385,2386,2438,2439, &end # # 150 THR HA 150 THR HB 3.50 (# 1813:20 Preassigned) &rst ixpk= 1813, iat=2380,2382, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:1816 150 THR HB 6.00 (# 1816:20 Single Ambig) &rst ixpk= 1816, iat= -1,2382, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2392,1403,1407, &end # # 0 AMB 20-2:1817 150 THR HB 4.50 (# 1817:20 Single Ambig) &rst ixpk= 1817, iat= -1,2382, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2378,2428, &end # # 0 AMB 20-2:1818 108 THR HB 3.50 (# 1818:20 Single Ambig) &rst ixpk= 1818, iat= -1,1729, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 97, 98, 99, 93, 94, 95, &end # # 108 THR MG2 108 THR HB 3.50 (# 1819:20 Unique) &rst ixpk= 1819, iat= -1,1729, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1731,1732,1733, &end # # 110 VAL MG2 108 THR HB 3.50 (# 1820:20 Unique) &rst ixpk= 1820, iat= -1,1729, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1771,1772,1773, &end # # 107 ALA HA 108 THR HB 6.00 (# 1821:20 Unique) &rst ixpk= 1821, iat=1717,1729, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 7 VAL HA 108 THR HB 6.00 (# 1822:20 Unique) &rst ixpk= 1822, iat= 89,1729, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 85 THR MG2 85 THR HB 3.50 (# 1824:20 Preassigned) &rst ixpk= 1824, iat= -1,1383, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1385,1386,1387, &end # # 119 ALA MB 85 THR HB 3.50 (# 1825:20 Unique) &rst ixpk= 1825, iat= -1,1383, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1905,1906,1907, &end # # 85 THR HG1 85 THR HB 3.50 (# 1826:20 Unique) &rst ixpk= 1826, iat=1389,1383, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:1827 85 THR HB 3.50 (# 1827:20 Single Ambig) &rst ixpk= 1827, iat= -1,1383, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1903,1367, &end # # 50 PHE HE 85 THR HB 6.00 (# 1828:20 Unique) &rst ixpk= 1828, iat= -1,1383, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 797, 801, &end # # 0 AMB 20-2:1829 85 THR HB 6.00 (# 1829:20 Single Ambig) &rst ixpk= 1829, iat= -1,1383, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1357,1358,1359,1859,1860,1861, &end # # 0 AMB 20-2:1831 52 THR HB 3.50 (# 1831:20 Single Ambig) &rst ixpk= 1831, iat= -1, 822, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1322,1323,1324,1326,1327,1328,1322,1323,1324,1326, 1327,1328, &end # # 52 THR MG2 52 THR HB 3.50 (# 1832:20 Unique) &rst ixpk= 1832, iat= -1, 822, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 824, 825, 826, &end # # 0 AMB 20-2:1833 52 THR HB 3.50 (# 1833:20 Single Ambig) &rst ixpk= 1833, iat= -1, 822, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1317,1336,1337,1339, &end # # 0 AMB 20-2:1834 52 THR HB 3.50 (# 1834:20 Single Ambig) &rst ixpk= 1834, iat= -1, 822, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1318,1336,1337,1280, &end # # 0 AMB 20-2:1835 52 THR HB 4.50 (# 1835:20 Single Ambig) &rst ixpk= 1835, iat= -1, 822, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 836, 837, 811, 812, 834,1369, &end # # 51 SER HB+ 52 THR HB 4.50 (# 1836:20 Unique) &rst ixpk= 1836, iat= -1, 822, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 811, 812, &end # # 0 AMB 20-2:1837 52 THR HB 3.50 (# 1837:20 Single Ambig) &rst ixpk= 1837, iat= -1, 822, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 828, 839, &end # # 82 LEU HN 52 THR HB 6.00 (# 1838:20 Unique) &rst ixpk= 1838, iat=1332, 822, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 20-2:1839 177 THR HB 6.00 (# 1839:20 Single Ambig) &rst ixpk= 1839, iat= -1,2838, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1=2886,2887,2903,2904, &end # # 177 THR MG2 177 THR HB 3.50 (# 1840:20 Unique) &rst ixpk= 1840, iat= -1,2838, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2840,2841,2842, &end # # 178 GLU QB 177 THR HB 4.50 (# 1841:20 Unique) &rst ixpk= 1841, iat= -1,2838, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2852,2853, &end # # 56 THR MG2 56 THR HB 3.50 (# 1842:20 Unique) &rst ixpk= 1842, iat= -1, 890, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 892, 893, 894, &end # # 0 AMB 20-2:1843 56 THR HB 4.50 (# 1843:20 Single Ambig) &rst ixpk= 1843, iat= -1, 890, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1=1549,1550,1551, 760, 761, 762, 764, 765, 766, &end # # 0 AMB 20-2:1844 56 THR HB 4.50 (# 1844:20 Single Ambig) &rst ixpk= 1844, iat= -1, 890, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 902, 917, 756, &end # # 0 AMB 20-2:1845 34 VAL HA 3.50 (# 1845:20 Single Ambig) &rst ixpk= 1845, iat= -1, 530, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 595, 596, 592, 593, &end # # 37 LYS QD 34 VAL HA 3.50 (# 1846:20 Unique) &rst ixpk= 1846, iat= -1, 530, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 595, 596, &end # # 0 AMB 20-2:1847 34 VAL HA 3.50 (# 1847:20 Single Ambig) &rst ixpk= 1847, iat= -1, 530, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 589, 590, 589, 590,2886,2887, &end # # 172 LEU MDX 27 ILE HA 3.50 (# 1850:20 Unique) &rst ixpk= 1850, iat= -1, 407, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2751,2752,2753,2755,2756,2757, &end # # 172 LEU MDY 27 ILE HA 4.50 (# 1851:20 Unique) &rst ixpk= 1851, iat= -1, 407, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2751,2752,2753,2755,2756,2757, &end # # 30 PHE QB 27 ILE HA 3.50 (# 1853:20 Unique) &rst ixpk= 1853, iat= -1, 407, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 459, 460, &end # # 0 AMB 20-2:1854 85 THR HA 6.00 (# 1854:20 Single Ambig) &rst ixpk= 1854, iat= -1,1381, r1= 0.00, r2= 1.80, r3= 7.85, r4= 8.60, igr1=1825,1826,1975,1976,1977, &end # # 88 ALA MB 85 THR HA 3.50 (# 1855:20 Unique) &rst ixpk= 1855, iat= -1,1381, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1424,1425,1426, &end # # 0 AMB 20-2:1856 0 AMB 20-1:1856 3.50 (# 1856:20 Double Ambig) &rst ixpk= 1856, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1= 589, 590,1440,1441, 177, igr2= 530,1381, &end # # 0 AMB 20-2:1857 0 AMB 20-1:1857 6.00 (# 1857:20 Double Ambig) &rst ixpk= 1857, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.81, r4= 9.56, igr1=2889,2890,1905,1906,1907, igr2= 530,1381, &end # # 0 AMB 20-2:1858 85 THR HA 3.50 (# 1858:20 Single Ambig) &rst ixpk= 1858, iat= -1,1381, r1= 0.00, r2= 1.80, r3= 5.22, r4= 5.97, igr1= 179, 180, 181, 183, 184, 185,1440,1441,1443,1444, 1445, &end # # 85 THR HG1 85 THR HA 4.50 (# 1859:20 Unique) &rst ixpk= 1859, iat=1389,1381, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:1860 85 THR HA 4.50 (# 1860:20 Single Ambig) &rst ixpk= 1860, iat= -1,1381, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1395,1415,1416, &end # # 0 AMB 20-2:1861 0 AMB 20-1:1861 4.50 (# 1861:20 Double Ambig) &rst ixpk= 1861, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 795, 803,2894,2895, igr2=1381, 530, &end # # 0 AMB 20-2:1862 0 AMB 20-1:1862 6.00 (# 1862:20 Double Ambig) &rst ixpk= 1862, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1401,1409, 467, igr2=1381, 530, &end # # 0 AMB 20-2:1863 34 VAL HA 3.50 (# 1863:20 Single Ambig) &rst ixpk= 1863, iat= -1, 530, r1= 0.00, r2= 1.80, r3= 4.58, r4= 5.33, igr1=2824,2828,2822,2830,2826, &end # # 0 AMB 20-2:1864 0 AMB 20-1:1864 4.50 (# 1864:20 Double Ambig) &rst ixpk= 1864, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1=2824,2828, 797, 801,2826, igr2= 530,1381, &end # # 0 AMB 20-2:1865 34 VAL HA 4.50 (# 1865:20 Single Ambig) &rst ixpk= 1865, iat= -1, 530, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2822,2830,2894,2895, &end # # 24 PHE HB3 21 PRO HA 3.50 (# 1866:20 Unique) &rst ixpk= 1866, iat= 351, 315, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:1867 21 PRO HA 6.00 (# 1867:20 Single Ambig) &rst ixpk= 1867, iat= -1, 315, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1= 306, 307, 306, 307, &end # # 180 GLN HB- 177 THR HA 4.50 (# 1868:20 Unique) &rst ixpk= 1868, iat= -1,2836, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2886,2887, &end # # 180 GLN HB+ 177 THR HA 3.50 (# 1870:20 Unique) &rst ixpk= 1870, iat= -1,2836, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2886,2887, &end # # 180 GLN QG 177 THR HA 3.50 (# 1871:20 Unique) &rst ixpk= 1871, iat= -1,2836, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2889,2890, &end # # 0 AMB 20-2:1876 21 PRO HA 4.50 (# 1876:20 Single Ambig) &rst ixpk= 1876, iat= -1, 315, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 354, 362, 331, &end # # 181 LYS HN 177 THR HA 4.50 (# 1877:20 Unique) &rst ixpk= 1877, iat=2899,2836, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 16 SER HG 16 SER QB 6.00 (# 1878:20 Unique) &rst ixpk= 1878, iat= 235, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2= 232, 233, &end # # 0 AMB 20-2:1879 177 THR HA 6.00 (# 1879:20 Single Ambig) &rst ixpk= 1879, iat= -1,2836, r1= 0.00, r2= 1.80, r3= 7.85, r4= 8.60, igr1=2822,2830,2824,2828,2826, &end # # 0 AMB 20-2:1880 92 VAL HA 4.50 (# 1880:20 Single Ambig) &rst ixpk= 1880, iat= -1,1486, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1545,1546,1547, 144, 145, 146, 179, 180, 181, 183, 184, 185, &end # # 0 AMB 20-2:1881 92 VAL HA 3.50 (# 1881:20 Single Ambig) &rst ixpk= 1881, iat= -1,1486, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1549,1550,1551, 760, 761, 762, 764, 765, 766, &end # # 96 VAL HB 92 VAL HA 3.50 (# 1882:20 Unique) &rst ixpk= 1882, iat=1543,1486, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 92 VAL HB 89 ILE HA 3.50 (# 1883:20 Unique) &rst ixpk= 1883, iat=1488,1432, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:1884 89 ILE HA 3.50 (# 1884:20 Single Ambig) &rst ixpk= 1884, iat= -1,1432, r1= 0.00, r2= 1.80, r3= 4.84, r4= 5.59, igr1=1494,1495,1496,2014,2015,2016, 174, &end # # 0 AMB 20-2:1885 89 ILE HA 3.50 (# 1885:20 Single Ambig) &rst ixpk= 1885, iat= -1,1432, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1786,1787,1788,1790,1791,1792,1786,1787,1788,1790, 1791,1792, &end # # 0 AMB 20-2:1886 89 ILE HA 3.50 (# 1886:20 Single Ambig) &rst ixpk= 1886, iat= -1,1432, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1786,1787,1788,1790,1791,1792,1786,1787,1788,1790, 1791,1792, &end # # 0 AMB 20-2:1887 92 VAL HA 3.50 (# 1887:20 Single Ambig) &rst ixpk= 1887, iat= -1,1486, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1539,1555, &end # # 67 LYS QB 64 VAL HA 6.00 (# 1888:20 Unique) &rst ixpk= 1888, iat= -1,1013, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1077,1078, &end # # 67 LYS HD+ 64 VAL HA 4.50 (# 1889:20 Unique) &rst ixpk= 1889, iat= -1,1013, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1083,1084, &end # # 67 LYS QE 64 VAL HA 4.50 (# 1890:20 Unique) &rst ixpk= 1890, iat= -1,1013, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1086,1087, &end # # 65 LYS HB- 64 VAL HA 6.00 (# 1891:20 Unique) &rst ixpk= 1891, iat= -1,1013, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1031,1032, &end # # 67 LYS HN 64 VAL HA 6.00 (# 1893:20 Unique) &rst ixpk= 1893, iat=1073,1013, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 63 TYR HD 64 VAL HA 4.50 (# 1894:20 Unique) &rst ixpk= 1894, iat= -1,1013, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 998,1007, &end # # 0 AMB 20-2:1897 52 THR HA 3.50 (# 1897:20 Single Ambig) &rst ixpk= 1897, iat= -1, 820, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1336,1337,1317, &end # # 82 LEU HB+ 52 THR HA 3.50 (# 1898:20 Unique) &rst ixpk= 1898, iat= -1, 820, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1336,1337, &end # # 84 ASN HB3 52 THR HA 4.50 (# 1899:20 Unique) &rst ixpk= 1899, iat=1370, 820, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 84 ASN HB2 52 THR HA 6.00 (# 1900:20 Unique) &rst ixpk= 1900, iat=1369, 820, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 82 LEU MDX 52 THR HA 3.50 (# 1901:20 Unique) &rst ixpk= 1901, iat= -1, 820, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1341,1342,1343,1345,1346,1347, &end # # 0 AMB 20-2:1902 52 THR HA 3.50 (# 1902:20 Single Ambig) &rst ixpk= 1902, iat= -1, 820, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1341,1342,1343,1345,1346,1347,1322,1323,1324,1326, 1327,1328,1322,1323,1324,1326,1327,1328, &end # # 72 LEU MDX 69 PRO HA 3.50 (# 1903:20 Unique) &rst ixpk= 1903, iat= -1,1117, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1152,1153,1154,1156,1157,1158, &end # # 0 AMB 20-2:1904 69 PRO HA 4.50 (# 1904:20 Single Ambig) &rst ixpk= 1904, iat= -1,1117, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1152,1153,1154,1156,1157,1158,1171,1172,1173,1175, 1176,1177, &end # # 0 AMB 20-2:1905 69 PRO HA 4.50 (# 1905:20 Single Ambig) &rst ixpk= 1905, iat= -1,1117, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1148, 479, 480, &end # # 72 LEU HB2 69 PRO HA 3.50 (# 1906:20 Unique) &rst ixpk= 1906, iat=1147,1117, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:1907 69 PRO HA 4.50 (# 1907:20 Single Ambig) &rst ixpk= 1907, iat= -1,1117, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1169, 549, 501, 502, 498, 499, &end # # 0 AMB 20-2:1908 69 PRO HA 6.00 (# 1908:20 Single Ambig) &rst ixpk= 1908, iat= -1,1117, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1=1099,1100,1125,1126, &end # # 32 LYS HA 69 PRO HA 6.00 (# 1909:20 Unique) &rst ixpk= 1909, iat= 496,1117, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 20-2:1910 69 PRO HA 4.50 (# 1910:20 Single Ambig) &rst ixpk= 1910, iat= -1,1117, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1150, 570, 571,1167, &end # # 0 AMB 20-2:1911 52 THR HA 6.00 (# 1911:20 Single Ambig) &rst ixpk= 1911, iat= -1, 820, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 828, 839, &end # # 0 AMB 20-2:1912 52 THR HA 4.50 (# 1912:20 Single Ambig) &rst ixpk= 1912, iat= -1, 820, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1332,1374,1375, &end # # 0 AMB 20-2:1913 52 THR HA 4.50 (# 1913:20 Single Ambig) &rst ixpk= 1913, iat= -1, 820, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1374,1375, 807,1925, &end # # 0 AMB 20-2:1914 69 PRO HA 4.50 (# 1914:20 Single Ambig) &rst ixpk= 1914, iat= -1,1117, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1162,1095, &end # # 71 ALA HN 69 PRO HA 6.00 (# 1915:20 Unique) &rst ixpk= 1915, iat=1133,1117, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 20-2:1916 150 THR HA 6.00 (# 1916:20 Single Ambig) &rst ixpk= 1916, iat= -1,2380, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2411,2363, &end # # 0 AMB 20-2:1917 150 THR HA 3.50 (# 1917:20 Single Ambig) &rst ixpk= 1917, iat= -1,2380, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2378,2428, &end # # 0 AMB 20-2:1919 150 THR HA 4.50 (# 1919:20 Single Ambig) &rst ixpk= 1919, iat= -1,2380, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=2367,2368,2399,2370,2371, &end # # 153 LYS HE+ 150 THR HA 6.00 (# 1920:20 Unique) &rst ixpk= 1920, iat= -1,2380, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2441,2442, &end # # 153 LYS HE- 150 THR HA 6.00 (# 1921:20 Unique) &rst ixpk= 1921, iat= -1,2380, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2441,2442, &end # # 151 LEU HN 150 THR HA 4.50 (# 1922:20 Unique) &rst ixpk= 1922, iat=2392,2380, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 150 THR HB 150 THR HA 3.50 (# 1923:20 Unique) &rst ixpk= 1923, iat=2382,2380, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:1926 122 SER QB 6.00 (# 1926:20 Single Ambig) &rst ixpk= 1926, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.49, r4= 9.24, igr1=1929,1930,1929,1930, igr2=1941,1942, &end # # 123 GLY HA+ 122 SER QB 6.00 (# 1928:20 Unique) &rst ixpk= 1928, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1=1950,1951, igr2=1941,1942, &end # # 0 AMB 20-2:1929 105 PRO HA 3.50 (# 1929:20 Single Ambig) &rst ixpk= 1929, iat= -1,1699, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1690,1691,1690,1691, &end # # 0 AMB 20-2:1930 105 PRO HA 6.00 (# 1930:20 Single Ambig) &rst ixpk= 1930, iat= -1,1699, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1667,1705, &end # # 99 GLU HG- 105 PRO HA 6.00 (# 1931:20 Unique) &rst ixpk= 1931, iat= -1,1699, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1606,1607, &end # # 89 ILE MD1 86 PHE HA 3.50 (# 1932:20 Unique) &rst ixpk= 1932, iat= -1,1395, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1443,1444,1445, &end # # 125 ILE MG2 86 PHE HA 3.50 (# 1933:20 Unique) &rst ixpk= 1933, iat= -1,1395, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1975,1976,1977, &end # # 89 ILE HB 86 PHE HA 4.50 (# 1934:20 Unique) &rst ixpk= 1934, iat=1434,1395, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 89 ILE HG1+ 86 PHE HA 6.00 (# 1935:20 Unique) &rst ixpk= 1935, iat= -1,1395, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1440,1441, &end # # 85 THR MG2 86 PHE HA 6.00 (# 1936:20 Unique) &rst ixpk= 1936, iat= -1,1395, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1385,1386,1387, &end # # 89 ILE MG2 86 PHE HA 6.00 (# 1937:20 Unique) &rst ixpk= 1937, iat= -1,1395, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1436,1437,1438, &end # # 0 AMB 20-2:1938 76 VAL HA 4.50 (# 1938:20 Single Ambig) &rst ixpk= 1938, iat= -1,1222, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1246,1247, 774, 775, 874, 875,1240,1241, &end # # 57 GLU HG- 76 VAL HA 4.50 (# 1939:20 Unique) &rst ixpk= 1939, iat= -1,1222, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 907, 908, &end # # 0 AMB 20-2:1940 76 VAL HA 4.50 (# 1940:20 Single Ambig) &rst ixpk= 1940, iat= -1,1222, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 877, 878, 877, 878,1207,1208, &end # # 48 VAL MGY 56 THR HA 3.50 (# 1941:20 Unique) &rst ixpk= 1941, iat= -1, 888, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 760, 761, 762, 764, 765, 766, &end # # 0 AMB 20-2:1942 56 THR HA 4.50 (# 1942:20 Single Ambig) &rst ixpk= 1942, iat= -1, 888, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 904, 869, 774, 775, &end # # 0 AMB 20-2:1943 0 AMB 20-1:1943 4.50 (# 1943:20 Double Ambig) &rst ixpk= 1943, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 907, 908,1559,1560, igr2= 888,1512, &end # # 0 AMB 20-2:1944 0 AMB 20-1:1944 3.50 (# 1944:20 Double Ambig) &rst ixpk= 1944, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=1504,1505,1506,1582,1583,1582,1583,2004,2005,2006, 847, 848, igr2=1512, 888, &end # # 95 GLU QG 94 THR HA 6.00 (# 1945:20 Unique) &rst ixpk= 1945, iat= -1,1512, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1531,1532, &end # # 0 AMB 20-2:1946 94 THR HA 4.50 (# 1946:20 Single Ambig) &rst ixpk= 1946, iat= -1,1512, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1539,1555, &end # # 0 AMB 20-2:1947 0 AMB 20-1:1947 4.50 (# 1947:20 Double Ambig) &rst ixpk= 1947, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 915,1588, 744, igr2= 888,1512, &end # # 49 GLN HN 56 THR HA 4.50 (# 1948:20 Unique) &rst ixpk= 1948, iat= 770, 888, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:1949 108 THR HA 6.00 (# 1949:20 Single Ambig) &rst ixpk= 1949, iat= -1,1727, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1= 97, 98, 99, 93, 94, 95, &end # # 109 LYS HG+ 108 THR HA 3.50 (# 1950:20 Unique) &rst ixpk= 1950, iat= -1,1727, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1746,1747, &end # # 0 AMB 20-2:1951 108 THR HA 4.50 (# 1951:20 Single Ambig) &rst ixpk= 1951, iat= -1,1727, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=1746,1747,1719,1720,1721, &end # # 109 LYS HB2 108 THR HA 4.50 (# 1952:20 Unique) &rst ixpk= 1952, iat=1743,1727, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 101 LEU MDX 96 VAL HA 3.50 (# 1953:20 Unique) &rst ixpk= 1953, iat= -1,1541, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1638,1639,1640,1642,1643,1644, &end # # 101 LEU MDY 96 VAL HA 3.50 (# 1954:20 Unique) &rst ixpk= 1954, iat= -1,1541, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1638,1639,1640,1642,1643,1644, &end # # 0 AMB 20-2:1955 96 VAL HA 6.00 (# 1955:20 Single Ambig) &rst ixpk= 1955, iat= -1,1541, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1659,1660,1661,1494,1495,1496, &end # # 95 GLU HA 96 VAL HA 6.00 (# 1958:20 Unique) &rst ixpk= 1958, iat=1526,1541, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 52 THR MG2 53 SER QB 6.00 (# 1959:20 Unique) &rst ixpk= 1959, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1= 824, 825, 826, igr2= 836, 837, &end # # 0 AMB 20-2:1960 53 SER QB 4.50 (# 1960:20 Single Ambig) &rst ixpk= 1960, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1288,1289,1290,1280, igr2= 836, 837, &end # # 7 VAL MG2 3 SER QB 6.00 (# 1962:20 Unique) &rst ixpk= 1962, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1= 97, 98, 99, igr2= 37, 38, &end # # 0 AMB 20-2:1963 0 AMB 20-1:1963 3.50 (# 1963:20 Double Ambig) &rst ixpk= 1963, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1152,1153,1154,1156,1157,1158, 538, 539, 540, igr2= 992,2816, &end # # 0 AMB 20-2:1964 176 PHE HA 3.50 (# 1964:20 Single Ambig) &rst ixpk= 1964, iat= -1,2816, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2872,2873,2874,2876,2877,2878,2872,2873,2874,2876, 2877,2878, &end # # 0 AMB 20-2:1965 176 PHE HA 3.50 (# 1965:20 Single Ambig) &rst ixpk= 1965, iat= -1,2816, r1= 0.00, r2= 1.80, r3= 4.58, r4= 5.33, igr1=2867,2868,2867,2868,2870, &end # # 86 PHE HE 86 PHE HA 6.00 (# 1966:20 Unique) &rst ixpk= 1966, iat= -1,1395, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1403,1407, &end # # 86 PHE HD 86 PHE HA 4.50 (# 1967:20 Unique) &rst ixpk= 1967, iat= -1,1395, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1401,1409, &end # # 86 PHE HD 86 PHE HA 4.50 (# 1969:20 Unique) &rst ixpk= 1969, iat= -1,1395, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1401,1409, &end # # 176 PHE HD 176 PHE HA 3.50 (# 1970:20 Preassigned) &rst ixpk= 1970, iat= -1,2816, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2822,2830, &end # # 176 PHE HD 176 PHE HA 3.50 (# 1971:20 Unique) &rst ixpk= 1971, iat= -1,2816, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2822,2830, &end # # 0 AMB 20-2:1972 0 AMB 20-1:1972 6.00 (# 1972:20 Double Ambig) &rst ixpk= 1972, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.71, r4=10.46, igr1= 686, 691,2972,2977, 709, 710, igr2= 669, 670,2985, &end # # 40 ASN HD2- 42 SER QB 4.50 (# 1974:20 Unique) &rst ixpk= 1974, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 646, 647, igr2= 669, 670, &end # # 0 AMB 20-2:1975 0 AMB 20-1:1975 3.50 (# 1975:20 Double Ambig) &rst ixpk= 1975, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 814,2487, 789, igr2= 811, 812,2075, &end # # 0 AMB 20-2:1976 51 SER HB- 3.50 (# 1976:20 Single Ambig) &rst ixpk= 1976, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 814, 789, igr2= 811, 812, &end # # 0 AMB 20-2:1977 147 SER QB 4.50 (# 1977:20 Single Ambig) &rst ixpk= 1977, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2342,2249, igr2=2339,2340, &end # # 0 AMB 20-2:1978 61 SER HB- 3.50 (# 1978:20 Single Ambig) &rst ixpk= 1978, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 978, 967, igr2= 971, 972, &end # # 0 AMB 20-2:1979 61 SER HB- 3.50 (# 1979:20 Single Ambig) &rst ixpk= 1979, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 969,1650,1651, igr2= 971, 972, &end # # 159 ALA MB 158 PRO HA 6.00 (# 1981:20 Unique) &rst ixpk= 1981, iat= -1,2523, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2531,2532,2533, &end # # 0 AMB 20-2:1982 158 PRO HA 4.50 (# 1982:20 Single Ambig) &rst ixpk= 1982, iat= -1,2523, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2498,2499,2498,2499, &end # # 157 LYS HG- 158 PRO HA 6.00 (# 1983:20 Unique) &rst ixpk= 1983, iat= -1,2523, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2498,2499, &end # # 0 AMB 20-2:1984 158 PRO HA 3.50 (# 1984:20 Single Ambig) &rst ixpk= 1984, iat= -1,2523, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2496,2501,2502, &end # # 0 AMB 20-2:1986 158 PRO HA 3.50 (# 1986:20 Single Ambig) &rst ixpk= 1986, iat= -1,2523, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2495,2552, &end # # 67 LYS HN 63 TYR HA 3.50 (# 1987:20 Unique) &rst ixpk= 1987, iat=1073, 992, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 150 THR MG2 147 SER HA 3.50 (# 1988:20 Unique) &rst ixpk= 1988, iat= -1,2337, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2384,2385,2386, &end # # 118 GLU HG+ 147 SER HA 6.00 (# 1990:20 Unique) &rst ixpk= 1990, iat= -1,2337, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1893,1894, &end # # 156 SER HG 0 AMB 20-1:1991 3.50 (# 1991:20 Single Ambig) &rst ixpk= 1991, iat=2487, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2484,2485,2482, &end # # 0 AMB 20-2:1992 18 SER HB+ 4.50 (# 1992:20 Single Ambig) &rst ixpk= 1992, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 269, 258,2243, igr2= 262, 263, &end # # 172 LEU HN 169 PHE HA 3.50 (# 1993:20 Unique) &rst ixpk= 1993, iat=2742,2687, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 169 PHE HD 169 PHE HA 3.50 (# 1994:20 Unique) &rst ixpk= 1994, iat= -1,2687, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2693,2701, &end # # 169 PHE HD 169 PHE HA 4.50 (# 1995:20 Unique) &rst ixpk= 1995, iat= -1,2687, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2693,2701, &end # # 0 AMB 20-2:1996 169 PHE HA 4.50 (# 1996:20 Single Ambig) &rst ixpk= 1996, iat= -1,2687, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2720,2671, &end # # 0 AMB 20-2:1997 0 AMB 20-1:1997 4.50 (# 1997:20 Double Ambig) &rst ixpk= 1997, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.99, r4= 7.74, igr1= 356, 360,1539,2695,2699, 358,2697, igr2= 348,1465, &end # # 24 PHE HD 24 PHE HA 3.50 (# 1998:20 Unique) &rst ixpk= 1998, iat= -1, 348, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 354, 362, &end # # 91 TYR HD 91 TYR HA 4.50 (# 1999:20 Unique) &rst ixpk= 1999, iat= -1,1465, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1471,1480, &end # # 0 AMB 20-2:2000 0 AMB 20-1:2000 3.50 (# 2000:20 Double Ambig) &rst ixpk= 2000, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=2491,2999, igr2=2482,2484,2485,3001, &end # # 18 SER HG 18 SER HB+ 4.50 (# 2001:20 Unique) &rst ixpk= 2001, iat= 265, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 262, 263, &end # # 138 ILE MG2 169 PHE HA 4.50 (# 2002:20 Unique) &rst ixpk= 2002, iat= -1,2687, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2188,2189,2190, &end # # 166 LEU MDX 169 PHE HA 4.50 (# 2003:20 Unique) &rst ixpk= 2003, iat= -1,2687, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2649,2650,2651,2653,2654,2655, &end # # 138 ILE MD1 169 PHE HA 3.50 (# 2004:20 Unique) &rst ixpk= 2004, iat= -1,2687, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2195,2196,2197, &end # # 0 AMB 20-2:2005 169 PHE HA 3.50 (# 2005:20 Single Ambig) &rst ixpk= 2005, iat= -1,2687, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2751,2752,2753,2755,2756,2757,2649,2650,2651,2653, 2654,2655, &end # # 0 AMB 20-2:2008 169 PHE HA 3.50 (# 2008:20 Single Ambig) &rst ixpk= 2008, iat= -1,2687, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2746,2747,2647,2644,2645,2192,2193, 390, 391, &end # # 172 LEU HG 169 PHE HA 3.50 (# 2009:20 Unique) &rst ixpk= 2009, iat=2749,2687, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:2010 169 PHE HA 4.50 (# 2010:20 Single Ambig) &rst ixpk= 2010, iat= -1,2687, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2746,2747, 387, 388, 393, 394,2724,2725,2218,2219, 2727,2728, &end # # 0 AMB 20-2:2011 0 AMB 20-1:2011 4.50 (# 2011:20 Double Ambig) &rst ixpk= 2011, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.79, r4= 8.54, igr1= 393, 394, 390, 391,2218,2219,2553,2727,2728, igr2=2687,2541,2542, &end # # 0 AMB 20-2:2013 24 PHE HA 3.50 (# 2013:20 Single Ambig) &rst ixpk= 2013, iat= -1, 348, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 278, 279, 280, 282, 283, 284, 418, 419, 420, &end # # 0 AMB 20-2:2014 24 PHE HA 3.50 (# 2014:20 Single Ambig) &rst ixpk= 2014, iat= -1, 348, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 278, 279, 280, 282, 283, 284, 415, 416, &end # # 0 AMB 20-2:2015 0 AMB 20-1:2015 3.50 (# 2015:20 Double Ambig) &rst ixpk= 2015, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 409,1531,1532, igr2= 348,1465, &end # # 95 GLU HN 91 TYR HA 4.50 (# 2017:20 Unique) &rst ixpk= 2017, iat=1524,1465, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:2018 24 PHE HA 3.50 (# 2018:20 Single Ambig) &rst ixpk= 2018, iat= -1, 348, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 405, 383, &end # # 24 PHE HD 24 PHE HA 3.50 (# 2019:20 Unique) &rst ixpk= 2019, iat= -1, 348, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 354, 362, &end # # 0 AMB 20-2:2020 24 PHE HA 3.50 (# 2020:20 Single Ambig) &rst ixpk= 2020, iat= -1, 348, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 278, 279, 280, 282, 283, 284, 415, 416, &end # # 0 AMB 20-2:2021 0 AMB 20-1:2021 3.50 (# 2021:20 Double Ambig) &rst ixpk= 2021, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1719,1720,1721,1017,1018,1019, igr2= 89, 969, &end # # 64 VAL MG2 61 SER HA 3.50 (# 2022:20 Unique) &rst ixpk= 2022, iat= -1, 969, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1021,1022,1023, &end # # 64 VAL HB 61 SER HA 3.50 (# 2023:20 Unique) &rst ixpk= 2023, iat=1015, 969, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:2024 0 AMB 20-1:2024 3.50 (# 2024:20 Double Ambig) &rst ixpk= 2024, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 971, 972,1729, igr2= 969, 89, &end # # 0 AMB 20-2:2025 0 AMB 20-1:2025 4.50 (# 2025:20 Double Ambig) &rst ixpk= 2025, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2378,1027, igr2=2337, 969, &end # # 0 AMB 20-2:2026 156 SER HB- 4.50 (# 2026:20 Single Ambig) &rst ixpk= 2026, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2495,2097, igr2=2484,2485, &end # # 156 SER HG 156 SER HB- 4.50 (# 2028:20 Unique) &rst ixpk= 2028, iat=2487, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2484,2485, &end # # 157 LYS HN 156 SER HB- 4.50 (# 2029:20 Unique) &rst ixpk= 2029, iat=2491, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2484,2485, &end # # 156 SER HN 156 SER HB- 4.50 (# 2030:20 Unique) &rst ixpk= 2030, iat=2480, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2484,2485, &end # # 0 AMB 20-2:2035 112 ILE HA 3.50 (# 2035:20 Single Ambig) &rst ixpk= 2035, iat= -1,1798, r1= 0.00, r2= 1.80, r3= 5.61, r4= 6.36, igr1=1809,1810,1811,1786,1787,1788,1790,1791,1792,1786, 1787,1788,1790,1791,1792,2166,2167, &end # # 0 AMB 20-2:2036 112 ILE HA 4.50 (# 2036:20 Single Ambig) &rst ixpk= 2036, iat= -1,1798, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1819,1782,1844,1845,2097, 138, &end # # 0 AMB 20-2:2037 112 ILE HA 4.50 (# 2037:20 Single Ambig) &rst ixpk= 2037, iat= -1,1798, r1= 0.00, r2= 1.80, r3= 6.22, r4= 6.97, igr1=1825,1826,1782,1844,1845,2141,2097, &end # # 0 AMB 20-2:2038 113 ILE HA 6.00 (# 2038:20 Single Ambig) &rst ixpk= 2038, iat= -1,1817, r1= 0.00, r2= 1.80, r3= 8.95, r4= 9.70, igr1= 179, 180, 181, 183, 184, 185,1443,1444,1445,1440, 1441, &end # # 0 AMB 20-2:2039 113 ILE HA 4.50 (# 2039:20 Single Ambig) &rst ixpk= 2039, iat= -1,1817, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1= 179, 180, 181, 183, 184, 185,1828,1829,1830, &end # # 0 AMB 20-2:2040 113 ILE HA 3.50 (# 2040:20 Single Ambig) &rst ixpk= 2040, iat= -1,1817, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1844,1845, 174,1802,1803,1804, &end # # 12 LEU HB3 113 ILE HA 4.50 (# 2041:20 Unique) &rst ixpk= 2041, iat= 175,1817, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 63 TYR HB- 60 PHE HA 6.00 (# 2042:20 Unique) &rst ixpk= 2042, iat= -1, 949, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 994, 995, &end # # 0 AMB 20-2:2044 60 PHE HA 6.00 (# 2044:20 Single Ambig) &rst ixpk= 2044, iat= -1, 949, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1= 701, 702, 701, 702, &end # # 46 ALA MB 60 PHE HA 3.50 (# 2045:20 Unique) &rst ixpk= 2045, iat= -1, 949, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 738, 739, 740, &end # # 0 AMB 20-2:2046 114 ILE HA 3.50 (# 2046:20 Single Ambig) &rst ixpk= 2046, iat= -1,1836, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2169,2170,2171,1821,1822,1823, &end # # 0 AMB 20-2:2047 114 ILE HA 4.50 (# 2047:20 Single Ambig) &rst ixpk= 2047, iat= -1,1836, r1= 0.00, r2= 1.80, r3= 6.22, r4= 6.97, igr1=1859,1860,1861,2147,2148,2192,2193, &end # # 0 AMB 20-2:2048 0 AMB 20-1:2048 3.50 (# 2048:20 Double Ambig) &rst ixpk= 2048, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.43, r4= 6.18, igr1=1436,1437,1438,2060,2061,2062,1744, igr2=1971,1763, &end # # 132 ILE HB 110 VAL HA 3.50 (# 2049:20 Unique) &rst ixpk= 2049, iat=2077,1763, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:2050 0 AMB 20-1:2050 4.50 (# 2050:20 Double Ambig) &rst ixpk= 2050, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.14, r4= 7.89, igr1=1959,1960,1992,1993,1453,1454,2663,2664, igr2=1971,2184, &end # # 0 AMB 20-2:2051 60 PHE HA 3.50 (# 2051:20 Single Ambig) &rst ixpk= 2051, iat= -1, 949, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 955, 963, 998,1007, &end # # 0 AMB 20-2:2052 60 PHE HA 4.50 (# 2052:20 Single Ambig) &rst ixpk= 2052, iat= -1, 949, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1= 923, 931, 957, 961, 959, &end # # 119 ALA MB 120 THR HA 6.00 (# 2059:20 Unique) &rst ixpk= 2059, iat= -1,1913, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1905,1906,1907, &end # # 0 AMB 20-2:2060 120 THR HA 4.50 (# 2060:20 Single Ambig) &rst ixpk= 2060, iat= -1,1913, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1903,1367, &end # # 0 AMB 20-2:2062 79 MET HA 4.50 (# 2062:20 Single Ambig) &rst ixpk= 2062, iat= -1,1277, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1320,1298,1299, 874, 875,1317, &end # # 49 GLN HE2- 79 MET HA 4.50 (# 2063:20 Unique) &rst ixpk= 2063, iat= -1,1277, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 782, 783, &end # # 81 LEU HN 79 MET HA 6.00 (# 2064:20 Unique) &rst ixpk= 2064, iat=1313,1277, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 20-2:2065 30 PHE HA 4.50 (# 2065:20 Single Ambig) &rst ixpk= 2065, iat= -1, 457, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2822,2830, 465, 469, &end # # 30 PHE HD 30 PHE HA 3.50 (# 2068:20 Unique) &rst ixpk= 2068, iat= -1, 457, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 463, 471, &end # # 33 ASP QB 30 PHE HA 3.50 (# 2069:20 Unique) &rst ixpk= 2069, iat= -1, 457, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 520, 521, &end # # 0 AMB 20-2:2070 30 PHE HA 4.50 (# 2070:20 Single Ambig) &rst ixpk= 2070, iat= -1, 457, r1= 0.00, r2= 1.80, r3= 6.22, r4= 6.97, igr1= 447, 448, 447, 448, 477, 507, 508, &end # # 0 AMB 20-2:2073 32 LYS HA 3.50 (# 2073:20 Single Ambig) &rst ixpk= 2073, iat= -1, 496, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1171,1172,1173,1175,1176,1177, 479, 480, &end # # 69 PRO HB2 32 LYS HA 3.50 (# 2074:20 Unique) &rst ixpk= 2074, iat=1114, 496, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 109 LYS HG- 131 ILE HA 4.50 (# 2076:20 Unique) &rst ixpk= 2076, iat= -1,2056, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1746,1747, &end # # 0 AMB 20-2:2078 131 ILE HA 6.00 (# 2078:20 Single Ambig) &rst ixpk= 2078, iat= -1,2056, r1= 0.00, r2= 1.80, r3= 7.85, r4= 8.60, igr1=1746,1747,2014,2015,2016, &end # # 0 AMB 20-2:2079 131 ILE HA 3.50 (# 2079:20 Single Ambig) &rst ixpk= 2079, iat= -1,2056, r1= 0.00, r2= 1.80, r3= 4.58, r4= 5.33, igr1=2083,2084,2014,2015,2016, &end # # 0 AMB 20-2:2080 131 ILE HA 4.50 (# 2080:20 Single Ambig) &rst ixpk= 2080, iat= -1,2056, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2046,2047,1752,1753, &end # # 0 AMB 20-2:2081 131 ILE HA 3.50 (# 2081:20 Single Ambig) &rst ixpk= 2081, iat= -1,2056, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2067,2068,2069,2086,2087,2088, &end # # 0 AMB 20-2:2082 131 ILE HA 3.50 (# 2082:20 Single Ambig) &rst ixpk= 2082, iat= -1,2056, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2060,2061,2062,1744, &end # # 0 AMB 20-2:2083 32 LYS HA 3.50 (# 2083:20 Single Ambig) &rst ixpk= 2083, iat= -1, 496, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1115, 498, 499, 557, 558, 559, &end # # 69 PRO HG+ 32 LYS HA 3.50 (# 2084:20 Unique) &rst ixpk= 2084, iat= -1, 496, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1111,1112, &end # # 35 MET HG+ 32 LYS HA 4.50 (# 2085:20 Unique) &rst ixpk= 2085, iat= -1, 496, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 551, 552, &end # # 0 AMB 20-2:2086 115 THR HA 3.50 (# 2086:20 Single Ambig) &rst ixpk= 2086, iat= -1,1855, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 213, 214, 213, 214, &end # # 14 ASP HA 115 THR HA 6.00 (# 2087:20 Unique) &rst ixpk= 2087, iat= 211,1855, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 50 PHE HE 115 THR HA 4.50 (# 2088:20 Unique) &rst ixpk= 2088, iat= -1,1855, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 797, 801, &end # # 14 ASP HN 115 THR HA 4.50 (# 2089:20 Unique) &rst ixpk= 2089, iat= 209,1855, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 117 GLY HN 115 THR HA 6.00 (# 2090:20 Unique) &rst ixpk= 2090, iat=1879,1855, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 20-2:2091 35 MET HA 4.50 (# 2091:20 Single Ambig) &rst ixpk= 2091, iat= -1, 546, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 548, 532, 557, 558, 559,1115, &end # # 0 AMB 20-2:2092 35 MET HA 3.50 (# 2092:20 Single Ambig) &rst ixpk= 2092, iat= -1, 546, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 534, 535, 536, 616, 617, 618, 620, 621, 622, &end # # 38 LEU MDX 35 MET HA 4.50 (# 2093:20 Unique) &rst ixpk= 2093, iat= -1, 546, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 616, 617, 618, 620, 621, 622, &end # # 45 PHE HZ 35 MET HA 3.50 (# 2094:20 Unique) &rst ixpk= 2094, iat= 726, 546, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:2095 35 MET HA 3.50 (# 2095:20 Single Ambig) &rst ixpk= 2095, iat= -1, 546, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 724, 728, 726, 162, &end # # 45 PHE HE 35 MET HA 4.50 (# 2096:20 Unique) &rst ixpk= 2096, iat= -1, 546, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 724, 728, &end # # 38 LEU HN 35 MET HA 4.50 (# 2097:20 Unique) &rst ixpk= 2097, iat= 607, 546, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 134 TYR HB3 112 ILE HA 4.50 (# 2098:20 Unique) &rst ixpk= 2098, iat=2121,1798, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 134 TYR HB2 112 ILE HA 6.00 (# 2099:20 Unique) &rst ixpk= 2099, iat=2120,1798, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 138 ILE MD1 138 ILE HA 3.50 (# 2100:20 Unique) &rst ixpk= 2100, iat= -1,2184, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2195,2196,2197, &end # # 0 AMB 20-2:2101 0 AMB 20-1:2101 3.50 (# 2101:20 Double Ambig) &rst ixpk= 2101, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.86, r4= 6.61, igr1=2014,2015,2016, 748, 749, 750, 871, 872,1494,1495, 1496, igr2=1971, 756, &end # # 0 AMB 20-2:2102 0 AMB 20-1:2102 4.50 (# 2102:20 Double Ambig) &rst ixpk= 2102, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1= 904,1434, 774, 775,2218,2219, igr2= 756,1971,2184, &end # # 0 AMB 20-2:2103 0 AMB 20-1:2103 3.50 (# 2103:20 Double Ambig) &rst ixpk= 2103, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1= 907, 908,1959,1960,1992,1993,1453,1454, igr2= 756,1971, &end # # 0 AMB 20-2:2104 0 AMB 20-1:2104 4.50 (# 2104:20 Double Ambig) &rst ixpk= 2104, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 907, 908,2251,1398, igr2= 756,2184,1971, &end # # 0 AMB 20-2:2105 0 AMB 20-1:2105 6.00 (# 2105:20 Double Ambig) &rst ixpk= 2105, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.81, r4= 9.56, igr1=2177,2178, 905, 777, 778, igr2=2184, 756, &end # # 0 AMB 20-2:2106 48 VAL HA 6.00 (# 2106:20 Single Ambig) &rst ixpk= 2106, iat= -1, 756, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 746, 789, &end # # 90 ASN HD2- 125 ILE HA 3.50 (# 2107:20 Unique) &rst ixpk= 2107, iat= -1,1971, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1458,1459, &end # # 0 AMB 20-2:2108 0 AMB 20-1:2108 3.50 (# 2108:20 Double Ambig) &rst ixpk= 2108, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1458,1459, 947, igr2=1971, 949, &end # # 9 LEU MDY 10 VAL HA 4.50 (# 2109:20 Unique) &rst ixpk= 2109, iat= -1, 136, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 124, 125, 126, 128, 129, 130, &end # # 0 AMB 20-2:2110 0 AMB 20-1:2110 6.00 (# 2110:20 Double Ambig) &rst ixpk= 2110, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.71, r4=10.46, igr1=2606,2607,2474,2475,2476,2305,2306,2305,2306, igr2=2565,2286, &end # # 0 AMB 20-2:2111 0 AMB 20-1:2111 6.00 (# 2111:20 Double Ambig) &rst ixpk= 2111, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.71, r4=10.46, igr1=2302,2303,2324,2325,2587,2350,2351,2555,2556, igr2=2286,2565, &end # # 0 AMB 20-2:2112 0 AMB 20-1:2112 4.50 (# 2112:20 Double Ambig) &rst ixpk= 2112, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.99, r4= 7.74, igr1=2552,2302,2303,2603,2604,2603,2604, igr2=2565,2286, &end # # 162 PHE HB- 162 PHE HA 3.50 (# 2114:20 Unique) &rst ixpk= 2114, iat= -1,2565, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2567,2568, &end # # 0 AMB 20-2:2117 184 TYR HA 3.50 (# 2117:20 Single Ambig) &rst ixpk= 2117, iat= -1,2964, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2970,2979,2894,2895, &end # # 162 PHE HD 162 PHE HA 3.50 (# 2118:20 Unique) &rst ixpk= 2118, iat= -1,2565, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2571,2579, &end # # 134 TYR HE 162 PHE HA 3.50 (# 2119:20 Unique) &rst ixpk= 2119, iat= -1,2565, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2126,2131, &end # # 0 AMB 20-2:2121 0 AMB 20-1:2121 4.50 (# 2121:20 Double Ambig) &rst ixpk= 2121, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2137,2320, igr2=2565,2286, &end # # 0 AMB 20-2:2123 162 PHE HA 3.50 (# 2123:20 Single Ambig) &rst ixpk= 2123, iat= -1,2565, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2124,2133,2573,2577, &end # # 185 VAL HN 184 TYR HA 3.50 (# 2124:20 Preassigned) &rst ixpk= 2124, iat=2983,2964, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:2125 184 TYR HA 3.50 (# 2125:20 Single Ambig) &rst ixpk= 2125, iat= -1,2964, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2962,3033,2999, &end # # 84 ASN HN 83 THR HA 3.50 (# 2126:20 Unique) &rst ixpk= 2126, iat=1365,1353, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:2128 100 GLU HA 4.50 (# 2128:20 Single Ambig) &rst ixpk= 2128, iat= -1,1616, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1631,1577, &end # # 0 AMB 20-2:2129 26 LYS HA 3.50 (# 2129:20 Single Ambig) &rst ixpk= 2129, iat= -1, 385, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 390, 391, 393, 394, &end # # 26 LYS HG- 26 LYS HA 3.50 (# 2130:20 Unique) &rst ixpk= 2130, iat= -1, 385, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 390, 391, &end # # 0 AMB 20-2:2131 26 LYS HA 4.50 (# 2131:20 Single Ambig) &rst ixpk= 2131, iat= -1, 385, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 370, 371, 370, 371, &end # # 0 AMB 20-2:2132 26 LYS HA 3.50 (# 2132:20 Single Ambig) &rst ixpk= 2132, iat= -1, 385, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 447, 448, 447, 448, &end # # 0 AMB 20-2:2133 26 LYS HA 4.50 (# 2133:20 Single Ambig) &rst ixpk= 2133, iat= -1, 385, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 455, 378, 379, &end # # 131 ILE HN 129 LYS HA 4.50 (# 2134:20 Unique) &rst ixpk= 2134, iat=2054,2022, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 38 LEU HN 36 LYS HA 4.50 (# 2135:20 Unique) &rst ixpk= 2135, iat= 607, 565, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 39 SER HN 36 LYS HA 4.50 (# 2137:20 Unique) &rst ixpk= 2137, iat= 626, 565, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 65 LYS HG- 65 LYS HA 3.50 (# 2140:20 Unique) &rst ixpk= 2140, iat= -1,1029, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1034,1035, &end # # 0 AMB 20-2:2142 145 LYS HA 3.50 (# 2142:20 Single Ambig) &rst ixpk= 2142, iat= -1,2300, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2353,2354,2353,2354, &end # # 0 AMB 20-2:2143 145 LYS HA 3.50 (# 2143:20 Single Ambig) &rst ixpk= 2143, iat= -1,2300, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2350,2351,2350,2351, &end # # 65 LYS HG- 65 LYS HA 3.50 (# 2144:20 Unique) &rst ixpk= 2144, iat= -1,1029, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1034,1035, &end # # 65 LYS HG+ 65 LYS HA 3.50 (# 2145:20 Unique) &rst ixpk= 2145, iat= -1,1029, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1034,1035, &end # # 0 AMB 20-2:2146 145 LYS HA 6.00 (# 2146:20 Single Ambig) &rst ixpk= 2146, iat= -1,2300, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2342,2249, &end # # 0 AMB 20-2:2149 0 AMB 20-1:2149 3.50 (# 2149:20 Double Ambig) &rst ixpk= 2149, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1=2358,2359,1049,2363,2335, igr2=2300,1029, &end # # 103 ALA HN 99 GLU HA 3.50 (# 2152:20 Unique) &rst ixpk= 2152, iat=1655,1601, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 101 LEU HN 99 GLU HA 4.50 (# 2153:20 Unique) &rst ixpk= 2153, iat=1629,1601, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 51 SER HG 16 SER HA 3.50 (# 2154:20 Unique) &rst ixpk= 2154, iat= 814, 230, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 102 GLY HN 100 GLU HA 4.50 (# 2155:20 Unique) &rst ixpk= 2155, iat=1648,1616, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 184 TYR QB 184 TYR HA 3.50 (# 2157:20 Unique) &rst ixpk= 2157, iat= -1,2964, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2966,2967, &end # # 163 VAL MG2 162 PHE HA 6.00 (# 2158:20 Unique) &rst ixpk= 2158, iat= -1,2565, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2593,2594,2595, &end # # 103 ALA MB 99 GLU HA 3.50 (# 2159:20 Unique) &rst ixpk= 2159, iat= -1,1601, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1659,1660,1661, &end # # 83 THR MG2 83 THR HA 3.50 (# 2160:20 Unique) &rst ixpk= 2160, iat= -1,1353, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1357,1358,1359, &end # # 0 AMB 20-2:2161 0 AMB 20-1:2161 3.50 (# 2161:20 Double Ambig) &rst ixpk= 2161, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2118,2342, igr2=2565,2286, &end # # 0 AMB 20-2:2162 135 ILE HA 3.50 (# 2162:20 Single Ambig) &rst ixpk= 2162, iat= -1,2139, r1= 0.00, r2= 1.80, r3= 4.84, r4= 5.59, igr1=2150,2151,2152,2166,2167,1825,1826, &end # # 0 AMB 20-2:2163 135 ILE HA 3.50 (# 2163:20 Single Ambig) &rst ixpk= 2163, iat= -1,2139, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2169,2170,2171,1821,1822,1823, &end # # 0 AMB 20-2:2164 135 ILE HA 3.50 (# 2164:20 Single Ambig) &rst ixpk= 2164, iat= -1,2139, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1819,1825,1826, &end # # 103 ALA MB 97 PHE HA 3.50 (# 2165:20 Unique) &rst ixpk= 2165, iat= -1,1557, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1659,1660,1661, &end # # 0 AMB 20-2:2166 0 AMB 20-1:2166 3.50 (# 2166:20 Double Ambig) &rst ixpk= 2166, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2970,2979, 959, igr2=2964,1557, &end # # 0 AMB 20-2:2167 0 AMB 20-1:2167 3.50 (# 2167:20 Double Ambig) &rst ixpk= 2167, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 957, 961,2970,2979,2894,2895, igr2=1557,2964, &end # # 81 LEU HN 16 SER HA 3.50 (# 2168:20 Unique) &rst ixpk= 2168, iat=1313, 230, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 16 SER HG 16 SER HA 4.50 (# 2169:20 Unique) &rst ixpk= 2169, iat= 235, 230, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 18 SER HG 18 SER HA 4.50 (# 2171:20 Unique) &rst ixpk= 2171, iat= 265, 260, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 169 PHE HB2 168 THR HA 6.00 (# 2173:20 Unique) &rst ixpk= 2173, iat=2689,2673, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 20-2:2175 33 ASP HA 2.70 (# 2175:20 Single Ambig) &rst ixpk= 2175, iat= -1, 518, r1= 0.00, r2= 1.80, r3= 3.40, r4= 4.15, igr1= 567, 568, 498, 499, &end # # 159 ALA MB 152 HIS HA 3.50 (# 2176:20 Unique) &rst ixpk= 2176, iat= -1,2413, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2531,2532,2533, &end # # 0 AMB 20-2:2177 0 AMB 20-1:2177 3.50 (# 2177:20 Double Ambig) &rst ixpk= 2177, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=2593,2594,2595,2906,2907,2627,2628,2629, igr2=2413,2850,2269, &end # # 37 LYS QD 37 LYS HA 4.50 (# 2178:20 Unique) &rst ixpk= 2178, iat= -1, 587, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 595, 596, &end # # 140 LYS QB 140 LYS HA 3.50 (# 2179:20 Unique) &rst ixpk= 2179, iat= -1,2210, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2212,2213, &end # # 0 AMB 20-2:2180 180 GLN HA 3.50 (# 2180:20 Single Ambig) &rst ixpk= 2180, iat= -1,2884, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=2886,2887,2953,2954,2867,2868,2867,2868, &end # # 180 GLN HB+ 180 GLN HA 3.50 (# 2181:20 Unique) &rst ixpk= 2181, iat= -1,2884, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2886,2887, &end # # 180 GLN QG 180 GLN HA 3.50 (# 2182:20 Unique) &rst ixpk= 2182, iat= -1,2884, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2889,2890, &end # # 0 AMB 20-2:2183 0 AMB 20-1:2183 3.50 (# 2183:20 Double Ambig) &rst ixpk= 2183, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2947, 428, 429, igr2=2884, 426, &end # # 28 LEU MDY 28 LEU HA 3.50 (# 2184:20 Unique) &rst ixpk= 2184, iat= -1, 426, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 433, 434, 435, 437, 438, 439, &end # # 0 AMB 20-2:2185 28 LEU HA 4.50 (# 2185:20 Single Ambig) &rst ixpk= 2185, iat= -1, 426, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 433, 434, 435, 437, 438, 439, 479, 480, &end # # 28 LEU HG 28 LEU HA 3.50 (# 2186:20 Unique) &rst ixpk= 2186, iat= 431, 426, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:2187 0 AMB 20-1:2187 3.50 (# 2187:20 Double Ambig) &rst ixpk= 2187, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.47, r4= 7.22, igr1= 411, 412, 413,1171,1172,1173,1175,1176,1177, 482, 483,2949,2950,2951, 616, 617, 618, 620, 621, 622, igr2= 426,2884, &end # # 0 AMB 20-2:2188 0 AMB 20-1:2188 4.50 (# 2188:20 Double Ambig) &rst ixpk= 2188, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.99, r4= 7.74, igr1= 488, 489, 490,2886,2887, 479, 480, igr2= 426,2884, &end # # 23 GLU HG+ 23 GLU HA 3.50 (# 2189:20 Unique) &rst ixpk= 2189, iat= -1, 333, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 338, 339, &end # # 72 LEU MDX 67 LYS HA 3.50 (# 2190:20 Unique) &rst ixpk= 2190, iat= -1,1075, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1152,1153,1154,1156,1157,1158, &end # # 0 AMB 20-2:2191 0 AMB 20-1:2191 3.50 (# 2191:20 Double Ambig) &rst ixpk= 2191, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1083,1084, 393, 394, igr2=1075, 333, &end # # 0 AMB 20-2:2192 23 GLU HA 3.50 (# 2192:20 Single Ambig) &rst ixpk= 2192, iat= -1, 333, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 396, 397,2690, &end # # 0 AMB 20-2:2193 0 AMB 20-1:2193 3.50 (# 2193:20 Double Ambig) &rst ixpk= 2193, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1083,1084, 390, 391, igr2=1075, 333, &end # # 0 AMB 20-2:2194 23 GLU HA 4.50 (# 2194:20 Single Ambig) &rst ixpk= 2194, iat= -1, 333, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=2693,2701,2695,2699,2697, &end # # 63 TYR HD 67 LYS HA 3.50 (# 2195:20 Unique) &rst ixpk= 2195, iat= -1,1075, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 998,1007, &end # # 0 AMB 20-2:2196 0 AMB 20-1:2196 6.00 (# 2196:20 Double Ambig) &rst ixpk= 2196, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1= 366,1049, igr2= 333,1075, &end # # 0 AMB 20-2:2197 0 AMB 20-1:2197 3.50 (# 2197:20 Double Ambig) &rst ixpk= 2197, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.86, r4= 6.61, igr1=2956,2957,2958, 479, 480,1171,1172,1173,1175,1176, 1177, igr2=2884, 426, &end # # 32 LYS QE 33 ASP HA 3.50 (# 2198:20 Unique) &rst ixpk= 2198, iat= -1, 518, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 507, 508, &end # # 180 GLN HN 180 GLN HA 3.50 (# 2199:20 Unique) &rst ixpk= 2199, iat=2882,2884, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:2200 180 GLN HA 4.50 (# 2200:20 Single Ambig) &rst ixpk= 2200, iat= -1,2884, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2943,2962, &end # # 0 AMB 20-2:2201 0 AMB 20-1:2201 3.50 (# 2201:20 Double Ambig) &rst ixpk= 2201, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 424,2899, igr2= 426,2884, &end # # 56 THR MG2 58 PHE HA 3.50 (# 2204:20 Unique) &rst ixpk= 2204, iat= -1, 917, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 892, 893, 894, &end # # 0 AMB 20-2:2205 58 PHE HA 4.50 (# 2205:20 Single Ambig) &rst ixpk= 2205, iat= -1, 917, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 983, 939, 940, &end # # 143 GLN HE2+ 140 LYS HA 4.50 (# 2207:20 Unique) &rst ixpk= 2207, iat= -1,2210, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2279,2280, &end # # 152 HIS HD2 152 HIS HA 4.50 (# 2208:20 Unique) &rst ixpk= 2208, iat=2424,2413, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 152 HIS HD2 152 HIS HA 4.50 (# 2209:20 Unique) &rst ixpk= 2209, iat=2424,2413, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 66 TRP HE3 66 TRP HA 3.50 (# 2211:20 Unique) &rst ixpk= 2211, iat=1068,1051, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 66 TRP HE3 66 TRP HA 3.50 (# 2212:20 Unique) &rst ixpk= 2212, iat=1068,1051, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:2214 66 TRP HA 4.50 (# 2214:20 Single Ambig) &rst ixpk= 2214, iat= -1,1051, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1057,1027,1062, &end # # 0 AMB 20-2:2216 0 AMB 20-1:2216 3.50 (# 2216:20 Double Ambig) &rst ixpk= 2216, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2685, 665, igr2=2673, 667, &end # # 0 AMB 20-2:2217 0 AMB 20-1:2217 3.50 (# 2217:20 Double Ambig) &rst ixpk= 2217, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2020, 463, 471, igr2=1990,2763, &end # # 143 GLN HN 141 HIS HA 3.50 (# 2218:20 Unique) &rst ixpk= 2218, iat=2267,2232, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 97 PHE HD 97 PHE HA 3.50 (# 2220:20 Unique) &rst ixpk= 2220, iat= -1,1557, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1563,1571, &end # # 0 AMB 20-2:2221 0 AMB 20-1:2221 3.50 (# 2221:20 Double Ambig) &rst ixpk= 2221, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2020, 463, 471, igr2=1990,2763, &end # # 176 PHE HD 173 LYS HA 4.50 (# 2222:20 Unique) &rst ixpk= 2222, iat= -1,2763, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2822,2830, &end # # 0 AMB 20-2:2223 0 AMB 20-1:2223 3.50 (# 2223:20 Double Ambig) &rst ixpk= 2223, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=2751,2752,2753,2755,2756,2757, 433, 434, 435, 437, 438, 439, igr2=2744, 368, &end # # 0 AMB 20-2:2224 172 LEU HA 3.50 (# 2224:20 Single Ambig) &rst ixpk= 2224, iat= -1,2744, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2751,2752,2753,2755,2756,2757,2649,2650,2651,2653, 2654,2655, &end # # 166 LEU MDX 172 LEU HA 3.50 (# 2225:20 Unique) &rst ixpk= 2225, iat= -1,2744, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2649,2650,2651,2653,2654,2655, &end # # 0 AMB 20-2:2226 172 LEU HA 3.50 (# 2226:20 Single Ambig) &rst ixpk= 2226, iat= -1,2744, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2649,2650,2651,2653,2654,2655,2804,2805,2806,2808, 2809,2810, &end # # 175 LEU MDY 172 LEU HA 3.50 (# 2227:20 Unique) &rst ixpk= 2227, iat= -1,2744, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2804,2805,2806,2808,2809,2810, &end # # 0 AMB 20-2:2228 172 LEU HA 3.50 (# 2228:20 Single Ambig) &rst ixpk= 2228, iat= -1,2744, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2799, 387, 388, &end # # 0 AMB 20-2:2229 0 AMB 20-1:2229 3.50 (# 2229:20 Double Ambig) &rst ixpk= 2229, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.43, r4= 6.18, igr1= 431,2804,2805,2806,2808,2809,2810, igr2= 368,2744, &end # # 28 LEU HB+ 25 GLN HA 3.50 (# 2230:20 Unique) &rst ixpk= 2230, iat= -1, 368, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 428, 429, &end # # 25 GLN HG+ 25 GLN HA 3.50 (# 2231:20 Unique) &rst ixpk= 2231, iat= -1, 368, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 373, 374, &end # # 25 GLN HG- 25 GLN HA 3.50 (# 2232:20 Unique) &rst ixpk= 2232, iat= -1, 368, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 373, 374, &end # # 0 AMB 20-2:2233 0 AMB 20-1:2233 3.50 (# 2233:20 Double Ambig) &rst ixpk= 2233, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=2649,2650,2651,2653,2654,2655, 433, 434, 435, 437, 438, 439, igr2=2744, 368, &end # # 28 LEU HB- 25 GLN HA 3.50 (# 2234:20 Unique) &rst ixpk= 2234, iat= -1, 368, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 428, 429, &end # # 152 HIS HD2 149 GLU HA 4.50 (# 2236:20 Unique) &rst ixpk= 2236, iat=2424,2365, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 152 HIS HD2 149 GLU HA 6.00 (# 2237:20 Unique) &rst ixpk= 2237, iat=2424,2365, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 151 LEU HN 149 GLU HA 6.00 (# 2238:20 Unique) &rst ixpk= 2238, iat=2392,2365, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 29 ASP HN 25 GLN HA 4.50 (# 2240:20 Unique) &rst ixpk= 2240, iat= 443, 368, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 25 GLN HE2- 25 GLN HA 4.50 (# 2241:20 Unique) &rst ixpk= 2241, iat= -1, 368, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 378, 379, &end # # 51 SER HG 51 SER HA 3.50 (# 2242:20 Preassigned) &rst ixpk= 2242, iat= 814, 809, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:2246 0 AMB 20-1:2246 4.50 (# 2246:20 Double Ambig) &rst ixpk= 2246, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 51, 52,1317,1320, igr2= 35, 809, &end # # 4 LYS HA 3 SER HA 4.50 (# 2247:20 Unique) &rst ixpk= 2247, iat= 46, 35, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:2249 0 AMB 20-1:2249 3.50 (# 2249:20 Double Ambig) &rst ixpk= 2249, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.77, r4= 6.52, igr1=2712,2713,2271,2272,2271,2272,2274,2275,2274,2275, igr2=2707,2210, &end # # 0 AMB 20-2:2250 43 TYR HA 3.50 (# 2250:20 Single Ambig) &rst ixpk= 2250, iat= -1, 678, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 93, 94, 95, 97, 98, 99, &end # # 7 VAL HB 43 TYR HA 3.50 (# 2251:20 Unique) &rst ixpk= 2251, iat= 91, 678, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:2253 62 ASP HA 3.50 (# 2253:20 Single Ambig) &rst ixpk= 2253, iat= -1, 980, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1031,1032,1037,1038, &end # # 72 LEU MDY 62 ASP HA 3.50 (# 2254:20 Unique) &rst ixpk= 2254, iat= -1, 980, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1152,1153,1154,1156,1157,1158, &end # # 0 AMB 20-2:2256 179 LEU HA 4.50 (# 2256:20 Single Ambig) &rst ixpk= 2256, iat= -1,2865, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2925,2926,2925,2926, &end # # 80 LEU HA 17 MET HA 3.50 (# 2257:20 Unique) &rst ixpk= 2257, iat=1296, 241, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:2258 90 ASN HA 3.50 (# 2258:20 Single Ambig) &rst ixpk= 2258, iat= -1,1451, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2014,2015,2016,1516,1517,1518, &end # # 0 AMB 20-2:2259 0 AMB 20-1:2259 3.50 (# 2259:20 Double Ambig) &rst ixpk= 2259, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1=2004,2005,2006,1504,1505,1506,1979,1980, igr2=1451,1990, &end # # 0 AMB 20-2:2260 179 LEU HA 2.70 (# 2260:20 Single Ambig) &rst ixpk= 2260, iat= -1,2865, r1= 0.00, r2= 1.80, r3= 4.09, r4= 4.84, igr1=2872,2873,2874,2876,2877,2878,2872,2873,2874,2876, 2877,2878, &end # # 65 LYS HB+ 62 ASP HA 3.50 (# 2261:20 Unique) &rst ixpk= 2261, iat= -1, 980, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1031,1032, &end # # 165 ILE MD1 165 ILE HA 3.50 (# 2262:20 Unique) &rst ixpk= 2262, iat= -1,2623, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2634,2635,2636, &end # # 0 AMB 20-2:2263 57 GLU HA 3.50 (# 2263:20 Single Ambig) &rst ixpk= 2263, iat= -1, 902, r1= 0.00, r2= 1.80, r3= 4.58, r4= 5.33, igr1= 871, 872, 748, 749, 750, &end # # 0 AMB 20-2:2264 0 AMB 20-1:2264 3.50 (# 2264:20 Double Ambig) &rst ixpk= 2264, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1=2631,2632, 892, 893, 894,1230,1231,1232, igr2=2623, 902, &end # # 55 LYS HG- 57 GLU HA 3.50 (# 2265:20 Unique) &rst ixpk= 2265, iat= -1, 902, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 871, 872, &end # # 151 LEU MDY 165 ILE HA 6.00 (# 2266:20 Unique) &rst ixpk= 2266, iat= -1,2623, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=2401,2402,2403,2405,2406,2407, &end # # 136 ILE MG2 165 ILE HA 4.50 (# 2267:20 Unique) &rst ixpk= 2267, iat= -1,2623, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2162,2163,2164, &end # # 55 LYS HE+ 57 GLU HA 4.50 (# 2269:20 Unique) &rst ixpk= 2269, iat= -1, 902, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 877, 878, &end # # 0 AMB 20-2:2270 57 GLU HA 3.50 (# 2270:20 Single Ambig) &rst ixpk= 2270, iat= -1, 902, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1207,1208, 877, 878, &end # # 0 AMB 20-2:2271 0 AMB 20-1:2271 4.50 (# 2271:20 Double Ambig) &rst ixpk= 2271, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1975,1976,1977,1982,1983,1984, igr2=1451,1990, &end # # 80 LEU MDX 17 MET HA 3.50 (# 2272:20 Unique) &rst ixpk= 2272, iat= -1, 241, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1303,1304,1305,1307,1308,1309, &end # # 0 AMB 20-2:2273 0 AMB 20-1:2273 3.50 (# 2273:20 Double Ambig) &rst ixpk= 2273, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=1152,1153,1154,1156,1157,1158,1303,1304,1305,1307, 1308,1309, igr2=1145, 241, &end # # 0 AMB 20-2:2274 0 AMB 20-1:2274 3.50 (# 2274:20 Double Ambig) &rst ixpk= 2274, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.86, r4= 6.61, igr1=2928,2929,1298,1299,2867,2868,2931,2932,2931,2932, 2870, igr2=2865, 241, &end # # 182 LYS HN 179 LEU HA 4.50 (# 2275:20 Preassigned) &rst ixpk= 2275, iat=2921,2865, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:2276 43 TYR HA 4.50 (# 2276:20 Single Ambig) &rst ixpk= 2276, iat= -1, 678, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 709, 710, 686, 691, &end # # 0 AMB 20-2:2277 43 TYR HA 4.50 (# 2277:20 Single Ambig) &rst ixpk= 2277, iat= -1, 678, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 87, 684, 693, &end # # 90 ASN HD2- 90 ASN HA 3.50 (# 2278:20 Unique) &rst ixpk= 2278, iat= -1,1451, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1458,1459, &end # # 0 AMB 20-2:2279 45 PHE HA 6.00 (# 2279:20 Single Ambig) &rst ixpk= 2279, iat= -1, 716, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1= 738, 739, 740, 144, 145, 146, &end # # 9 LEU HB3 45 PHE HA 4.50 (# 2280:20 Unique) &rst ixpk= 2280, iat= 120, 716, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:2281 45 PHE HA 4.50 (# 2281:20 Single Ambig) &rst ixpk= 2281, iat= -1, 716, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 736, 994, 995, &end # # 10 VAL HA 45 PHE HA 4.50 (# 2282:20 Unique) &rst ixpk= 2282, iat= 136, 716, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:2284 45 PHE HA 3.50 (# 2284:20 Single Ambig) &rst ixpk= 2284, iat= -1, 716, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1= 955, 963, 957, 961, 925, 929, 160, 164, 724, 728, &end # # 0 AMB 20-2:2286 0 AMB 20-1:2286 4.50 (# 2286:20 Double Ambig) &rst ixpk= 2286, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.02, r4= 8.77, igr1=2079,2080,2081,2401,2402,2403,2405,2406,2407,1825, 1826,2166,2167,1767,1768,1769, igr2=2118,2249, &end # # 0 AMB 20-2:2287 0 AMB 20-1:2287 4.50 (# 2287:20 Double Ambig) &rst ixpk= 2287, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1=2627,2628,2629,1828,1829,1830,2593,2594,2595, igr2=2249,2118, &end # # 0 AMB 20-2:2288 0 AMB 20-1:2288 4.50 (# 2288:20 Double Ambig) &rst ixpk= 2288, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.14, r4= 7.89, igr1=2143,2144,2145,1802,1803,1804,2631,2632, igr2=2118,2249, &end # # 0 AMB 20-2:2289 0 AMB 20-1:2289 4.50 (# 2289:20 Double Ambig) &rst ixpk= 2289, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.99, r4= 7.74, igr1=2474,2475,2476,1806,1807,2631,2632, igr2=2118,2249, &end # # 0 AMB 20-2:2290 134 TYR HA 4.50 (# 2290:20 Single Ambig) &rst ixpk= 2290, iat= -1,2118, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2141,2097,1825,1826, &end # # 162 PHE HB- 134 TYR HA 4.50 (# 2291:20 Unique) &rst ixpk= 2291, iat= -1,2118, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2567,2568, &end # # 162 PHE HA 134 TYR HA 4.50 (# 2292:20 Unique) &rst ixpk= 2292, iat=2565,2118, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:2293 134 TYR HA 4.50 (# 2293:20 Single Ambig) &rst ixpk= 2293, iat= -1,2118, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2139,2094,1798, &end # # 162 PHE HB+ 134 TYR HA 3.50 (# 2294:20 Unique) &rst ixpk= 2294, iat= -1,2118, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2567,2568, &end # # 0 AMB 20-2:2295 142 PHE HA 4.50 (# 2295:20 Single Ambig) &rst ixpk= 2295, iat= -1,2249, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2353,2354,2353,2354, &end # # 148 GLN HG- 142 PHE HA 4.50 (# 2296:20 Unique) &rst ixpk= 2296, iat= -1,2249, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2353,2354, &end # # 0 AMB 20-2:2298 0 AMB 20-1:2298 3.50 (# 2298:20 Double Ambig) &rst ixpk= 2298, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=2339,2340,2567,2568, igr2=2249,2118, &end # # 0 AMB 20-2:2299 134 TYR HA 3.50 (# 2299:20 Single Ambig) &rst ixpk= 2299, iat= -1,2118, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2124,2133,2573,2577, &end # # 142 PHE HD 142 PHE HA 3.50 (# 2300:20 Unique) &rst ixpk= 2300, iat= -1,2249, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2255,2263, &end # # 0 AMB 20-2:2301 0 AMB 20-1:2301 3.50 (# 2301:20 Double Ambig) &rst ixpk= 2301, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=2571,2579,2255,2263, igr2=2118,2249, &end # # 144 THR HN 142 PHE HA 4.50 (# 2302:20 Unique) &rst ixpk= 2302, iat=2284,2249, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:2303 142 PHE HA 4.50 (# 2303:20 Single Ambig) &rst ixpk= 2303, iat= -1,2249, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2203,2204,2300, &end # # 154 PHE HD 154 PHE HA 3.50 (# 2304:20 Unique) &rst ixpk= 2304, iat= -1,2452, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2458,2466, &end # # 133 ARG HE 154 PHE HA 4.50 (# 2306:20 Unique) &rst ixpk= 2306, iat=2105,2452, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 33 ASP HN 29 ASP HA 4.50 (# 2307:20 Unique) &rst ixpk= 2307, iat= 516, 445, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:2308 0 AMB 20-1:2308 3.50 (# 2308:20 Double Ambig) &rst ixpk= 2308, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.81, r4= 6.56, igr1=3033,2363,2962,2999,2411,2358,2359, igr2=3020,2348,2923, &end # # 166 LEU MDY 171 LYS HA 4.50 (# 2309:20 Unique) &rst ixpk= 2309, iat= -1,2722, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2649,2650,2651,2653,2654,2655, &end # # 171 LYS QE 171 LYS HA 4.50 (# 2310:20 Unique) &rst ixpk= 2310, iat= -1,2722, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2733,2734, &end # # 0 AMB 20-2:2311 0 AMB 20-1:2311 2.70 (# 2311:20 Double Ambig) &rst ixpk= 2311, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1=2727,2728,2553,2768,2769, igr2=2722,2550, &end # # 171 LYS HB+ 171 LYS HA 3.50 (# 2312:20 Unique) &rst ixpk= 2312, iat= -1,2722, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2724,2725, &end # # 86 PHE HD 122 SER HA 3.50 (# 2313:20 Unique) &rst ixpk= 2313, iat= -1,1939, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1401,1409, &end # # 0 AMB 20-2:2314 122 SER HA 3.50 (# 2314:20 Single Ambig) &rst ixpk= 2314, iat= -1,1939, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1405,1401,1409, &end # # 0 AMB 20-2:2315 0 AMB 20-1:2315 3.50 (# 2315:20 Double Ambig) &rst ixpk= 2315, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2548,2761,2795, igr2=2550,2722, &end # # 162 PHE HN 161 GLU HA 4.50 (# 2316:20 Unique) &rst ixpk= 2316, iat=2563,2550, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:2317 154 PHE HA 3.50 (# 2317:20 Single Ambig) &rst ixpk= 2317, iat= -1,2452, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1982,1983,1984,1975,1976,1977, &end # # 0 AMB 20-2:2318 154 PHE HA 4.50 (# 2318:20 Single Ambig) &rst ixpk= 2318, iat= -1,2452, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=2435,2436,1443,1444,1445, &end # # 80 LEU HG 17 MET HA 4.50 (# 2319:20 Unique) &rst ixpk= 2319, iat=1301, 241, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:2320 0 AMB 20-1:2320 3.50 (# 2320:20 Double Ambig) &rst ixpk= 2320, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 269, 923, 931,1313, 925, 929, igr2= 241,1145, &end # # 80 LEU HN 17 MET HA 6.00 (# 2321:20 Unique) &rst ixpk= 2321, iat=1294, 241, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 73 LEU MDX 70 ASP HA 3.50 (# 2322:20 Unique) &rst ixpk= 2322, iat= -1,1123, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1171,1172,1173,1175,1176,1177, &end # # 0 AMB 20-2:2323 0 AMB 20-1:2323 3.50 (# 2323:20 Double Ambig) &rst ixpk= 2323, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.77, r4= 6.52, igr1=1171,1172,1173,1175,1176,1177, 501, 502, 428, 429, igr2=1123, 445, &end # # 0 AMB 20-2:2324 0 AMB 20-1:2324 2.70 (# 2324:20 Double Ambig) &rst ixpk= 2324, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.29, r4= 5.04, igr1= 498, 499,2432,2433, 504, 505, 501, 502, igr2= 445,2430, &end # # 32 LYS HB+ 29 ASP HA 2.70 (# 2325:20 Unique) &rst ixpk= 2325, iat= -1, 445, r1= 0.00, r2= 1.80, r3= 3.03, r4= 3.78, igr1= 498, 499, &end # # 89 ILE MG2 90 ASN HA 3.50 (# 2326:20 Unique) &rst ixpk= 2326, iat= -1,1451, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1436,1437,1438, &end # # 166 LEU MDX 171 LYS HA 4.50 (# 2327:20 Unique) &rst ixpk= 2327, iat= -1,2722, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2649,2650,2651,2653,2654,2655, &end # # 0 AMB 20-2:2328 0 AMB 20-1:2328 3.50 (# 2328:20 Double Ambig) &rst ixpk= 2328, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.98, r4= 7.73, igr1=2401,2402,2403,2405,2406,2407,3005,3006,3007,2989, 2990,2991,2993,2994,2995,2989,2990,2991,2993,2994, 2995, igr2=2348,3020,2923, &end # # 9 LEU MDY 11 PHE HA 6.00 (# 2329:20 Unique) &rst ixpk= 2329, iat= -1, 152, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1= 124, 125, 126, 128, 129, 130, &end # # 0 AMB 20-2:2330 11 PHE HA 4.50 (# 2330:20 Single Ambig) &rst ixpk= 2330, iat= -1, 152, r1= 0.00, r2= 1.80, r3= 7.22, r4= 7.97, igr1=1786,1787,1788,1790,1791,1792,1786,1787,1788,1790, 1791,1792,1809,1810,1811,1825,1826, &end # # 114 ILE HG1- 11 PHE HA 4.50 (# 2331:20 Unique) &rst ixpk= 2331, iat= -1, 152, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1844,1845, &end # # 0 AMB 20-2:2332 11 PHE HA 4.50 (# 2332:20 Single Ambig) &rst ixpk= 2332, iat= -1, 152, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1= 124, 125, 126, 128, 129, 130, 140, 141, 142, &end # # 0 AMB 20-2:2333 11 PHE HA 3.50 (# 2333:20 Single Ambig) &rst ixpk= 2333, iat= -1, 152, r1= 0.00, r2= 1.80, r3= 5.22, r4= 5.97, igr1=1844,1845,1847,1848,1849,1802,1803,1804,1806,1807, 174, &end # # 0 AMB 20-2:2334 11 PHE HA 6.00 (# 2334:20 Single Ambig) &rst ixpk= 2334, iat= -1, 152, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1=1806,1807, 120, 177, &end # # 112 ILE HB 11 PHE HA 3.50 (# 2335:20 Unique) &rst ixpk= 2335, iat=1800, 152, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 11 PHE HD 11 PHE HA 4.50 (# 2337:20 Unique) &rst ixpk= 2337, iat= -1, 152, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 158, 166, &end # # 11 PHE HD 11 PHE HA 4.50 (# 2338:20 Unique) &rst ixpk= 2338, iat= -1, 152, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 158, 166, &end # # 0 AMB 20-2:2344 154 PHE HA 6.00 (# 2344:20 Single Ambig) &rst ixpk= 2344, iat= -1,2452, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1436,1437,1438,1828,1829,1830, &end # # 0 AMB 20-2:2345 154 PHE HA 3.50 (# 2345:20 Single Ambig) &rst ixpk= 2345, iat= -1,2452, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1979,1980,2432,2433, &end # # 175 LEU MDY 175 LEU HA 3.50 (# 2347:20 Unique) &rst ixpk= 2347, iat= -1,2797, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2804,2805,2806,2808,2809,2810, &end # # 175 LEU MDX 175 LEU HA 3.50 (# 2348:20 Unique) &rst ixpk= 2348, iat= -1,2797, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2804,2805,2806,2808,2809,2810, &end # # 72 LEU MDY 72 LEU HA 3.50 (# 2349:20 Unique) &rst ixpk= 2349, iat= -1,1145, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1152,1153,1154,1156,1157,1158, &end # # 0 AMB 20-2:2350 0 AMB 20-1:2350 3.50 (# 2350:20 Double Ambig) &rst ixpk= 2350, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=1152,1153,1154,1156,1157,1158,1303,1304,1305,1307, 1308,1309, igr2=1145, 241, &end # # 71 ALA MB 72 LEU HA 4.50 (# 2351:20 Unique) &rst ixpk= 2351, iat= -1,1145, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1137,1138,1139, &end # # 182 LYS HG- 182 LYS HA 3.50 (# 2352:20 Unique) &rst ixpk= 2352, iat= -1,2923, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2928,2929, &end # # 0 AMB 20-2:2353 0 AMB 20-1:2353 3.50 (# 2353:20 Double Ambig) &rst ixpk= 2353, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.81, r4= 6.56, igr1=2931,2932,2727,2728,2553,2768,2769, igr2=2923,2722,2550, &end # # 0 AMB 20-2:2354 0 AMB 20-1:2354 3.50 (# 2354:20 Double Ambig) &rst ixpk= 2354, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2925,2926,2555,2556,2765,2766, igr2=2923,2550,2722, &end # # 0 AMB 20-2:2355 0 AMB 20-1:2355 3.50 (# 2355:20 Double Ambig) &rst ixpk= 2355, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.86, r4= 6.61, igr1= 373, 374,2274,2275,2274,2275, 313,2271,2272,2271, 2272, igr2= 321,2661, &end # # 0 AMB 20-2:2356 0 AMB 20-1:2356 3.50 (# 2356:20 Double Ambig) &rst ixpk= 2356, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 370, 371, 370, 371,2852,2853, igr2= 321,2797, &end # # 0 AMB 20-2:2357 0 AMB 20-1:2357 2.70 (# 2357:20 Double Ambig) &rst ixpk= 2357, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.68, r4= 5.43, igr1= 54, 55, 48, 49,2727,2728,2724,2725,2552, igr2= 46,2722,2550, &end # # 0 AMB 20-2:2358 0 AMB 20-1:2358 4.50 (# 2358:20 Double Ambig) &rst ixpk= 2358, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=2934,2935,2912,2913, igr2=2550,2923, &end # # 80 LEU MDX 80 LEU HA 3.50 (# 2359:20 Unique) &rst ixpk= 2359, iat= -1,1296, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1303,1304,1305,1307,1308,1309, &end # # 80 LEU MDY 80 LEU HA 3.50 (# 2360:20 Unique) &rst ixpk= 2360, iat= -1,1296, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1303,1304,1305,1307,1308,1309, &end # # 0 AMB 20-2:2361 80 LEU HA 3.50 (# 2361:20 Single Ambig) &rst ixpk= 2361, iat= -1,1296, r1= 0.00, r2= 1.80, r3= 4.58, r4= 5.33, igr1= 243, 244,1279, 273, 274, &end # # 17 MET HA 80 LEU HA 3.50 (# 2362:20 Unique) &rst ixpk= 2362, iat= 241,1296, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 16 SER HA 80 LEU HA 4.50 (# 2363:20 Unique) &rst ixpk= 2363, iat= 230,1296, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 17 MET HN 80 LEU HA 4.50 (# 2364:20 Unique) &rst ixpk= 2364, iat= 239,1296, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:2365 133 ARG HA 4.50 (# 2365:20 Single Ambig) &rst ixpk= 2365, iat= -1,2094, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1828,1829,1830,2060,2061,2062, &end # # 0 AMB 20-2:2366 133 ARG HA 4.50 (# 2366:20 Single Ambig) &rst ixpk= 2366, iat= -1,2094, r1= 0.00, r2= 1.80, r3= 6.99, r4= 7.74, igr1=1786,1787,1788,1790,1791,1792,1786,1787,1788,1790, 1791,1792,1825,1826, &end # # 0 AMB 20-2:2367 133 ARG HA 4.50 (# 2367:20 Single Ambig) &rst ixpk= 2367, iat= -1,2094, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1781,2474,2475,2476, &end # # 0 AMB 20-2:2368 133 ARG HA 4.50 (# 2368:20 Single Ambig) &rst ixpk= 2368, iat= -1,2094, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=2102,2103,2120,2484,2485, &end # # 95 GLU HB2 95 GLU HA 3.50 (# 2369:20 Unique) &rst ixpk= 2369, iat=1528,1526, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:2370 95 GLU HA 3.50 (# 2370:20 Single Ambig) &rst ixpk= 2370, iat= -1,1526, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1582,1583,1582,1583, &end # # 98 ARG HD- 95 GLU HA 3.50 (# 2371:20 Unique) &rst ixpk= 2371, iat= -1,1526, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1585,1586, &end # # 98 ARG HD+ 95 GLU HA 3.50 (# 2372:20 Unique) &rst ixpk= 2372, iat= -1,1526, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1585,1586, &end # # 95 GLU HB3 95 GLU HA 3.50 (# 2373:20 Unique) &rst ixpk= 2373, iat=1529,1526, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 96 VAL MG2 95 GLU HA 6.00 (# 2374:20 Unique) &rst ixpk= 2374, iat= -1,1526, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1549,1550,1551, &end # # 0 AMB 20-2:2376 0 AMB 20-1:2376 3.50 (# 2376:20 Double Ambig) &rst ixpk= 2376, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2627,2628,2629,2593,2594,2595,2589,2590,2591, igr2=2661,2394, &end # # 0 AMB 20-2:2377 0 AMB 20-1:2377 3.50 (# 2377:20 Double Ambig) &rst ixpk= 2377, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 335, 336,2435,2436, igr2= 271,2394, &end # # 0 AMB 20-2:2378 0 AMB 20-1:2378 3.50 (# 2378:20 Double Ambig) &rst ixpk= 2378, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 278, 279, 280, 282, 283, 284,2143,2144,2145, igr2= 271,2394, &end # # 139 GLY HA- 167 ASP HA 3.50 (# 2379:20 Unique) &rst ixpk= 2379, iat= -1,2661, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2203,2204, &end # # 154 PHE HB+ 151 LEU HA 4.50 (# 2380:20 Unique) &rst ixpk= 2380, iat= -1,2394, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2454,2455, &end # # 151 LEU MDX 151 LEU HA 3.50 (# 2381:20 Unique) &rst ixpk= 2381, iat= -1,2394, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2401,2402,2403,2405,2406,2407, &end # # 0 AMB 20-2:2382 0 AMB 20-1:2382 2.70 (# 2382:20 Double Ambig) &rst ixpk= 2382, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1= 278, 279, 280, 282, 283, 284,2401,2402,2403,2405, 2406,2407,2150,2151,2152, igr2= 271,2394, &end # # 139 GLY HN 167 ASP HA 3.50 (# 2383:20 Unique) &rst ixpk= 2383, iat=2201,2661, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:2384 0 AMB 20-1:2384 3.50 (# 2384:20 Double Ambig) &rst ixpk= 2384, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=2279,2280, 300, 301, igr2=2661, 271, &end # # 0 AMB 20-2:2385 159 ALA HA 3.50 (# 2385:20 Single Ambig) &rst ixpk= 2385, iat= -1,2529, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2583,2548, &end # # 0 AMB 20-2:2387 0 AMB 20-1:2387 3.50 (# 2387:20 Double Ambig) &rst ixpk= 2387, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1=1563,1571,2563,1565,1569, igr2=1502,2529, &end # # 0 AMB 20-2:2388 151 LEU HA 3.50 (# 2388:20 Single Ambig) &rst ixpk= 2388, iat= -1,2394, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2458,2466,2460,2464, &end # # 0 AMB 20-2:2389 0 AMB 20-1:2389 4.50 (# 2389:20 Double Ambig) &rst ixpk= 2389, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.07, r4= 7.82, igr1=2279,2280, 300, 301,2428, igr2=2661, 271,2394, &end # # 0 AMB 20-2:2390 151 LEU HA 3.50 (# 2390:20 Single Ambig) &rst ixpk= 2390, iat= -1,2394, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2460,2464,2462,2424, &end # # 162 PHE HB- 159 ALA HA 3.50 (# 2391:20 Unique) &rst ixpk= 2391, iat= -1,2529, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2567,2568, &end # # 163 VAL HB 159 ALA HA 4.50 (# 2392:20 Unique) &rst ixpk= 2392, iat=2587,2529, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:2393 0 AMB 20-1:2393 3.50 (# 2393:20 Double Ambig) &rst ixpk= 2393, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2064,2065,2474,2475,2476,2498,2499,2498,2499, igr2=1502,2529, &end # # 0 AMB 20-2:2394 93 ALA HA 3.50 (# 2394:20 Single Ambig) &rst ixpk= 2394, iat= -1,1502, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2014,2015,2016,1516,1517,1518, &end # # 0 AMB 20-2:2395 93 ALA HA 3.50 (# 2395:20 Single Ambig) &rst ixpk= 2395, iat= -1,1502, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1=1490,1491,1492,1786,1787,1788,1790,1791,1792,1786, 1787,1788,1790,1791,1792, &end # # 0 AMB 20-2:2396 0 AMB 20-1:2396 3.50 (# 2396:20 Double Ambig) &rst ixpk= 2396, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2067,2068,2069,2593,2594,2595, igr2=1502,2529, &end # # 0 AMB 20-2:2397 0 AMB 20-1:2397 4.50 (# 2397:20 Double Ambig) &rst ixpk= 2397, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1488,2520, igr2=1502,2529, &end # # 0 AMB 20-2:2398 0 AMB 20-1:2398 4.50 (# 2398:20 Double Ambig) &rst ixpk= 2398, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1=2501,2502,2058,2496,2552, igr2=2529,1502, &end # # 97 PHE HB- 93 ALA HA 4.50 (# 2399:20 Unique) &rst ixpk= 2399, iat= -1,1502, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1559,1560, &end # # 0 AMB 20-2:2400 93 ALA HA 4.50 (# 2400:20 Single Ambig) &rst ixpk= 2400, iat= -1,1502, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1559,1560,1486, &end # # 0 AMB 20-2:2402 0 AMB 20-1:2402 6.00 (# 2402:20 Double Ambig) &rst ixpk= 2402, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.49, r4= 9.24, igr1= 265,2188,2189,2190, igr2= 271,2661, &end # # 0 AMB 20-2:2403 13 PHE HA 6.00 (# 2403:20 Single Ambig) &rst ixpk= 2403, iat= -1, 191, r1= 0.00, r2= 1.80, r3= 9.08, r4= 9.83, igr1= 411, 412, 413,1821,1822,1823, 179, 180, 181, 183, 184, 185, &end # # 0 AMB 20-2:2404 13 PHE HA 4.50 (# 2404:20 Single Ambig) &rst ixpk= 2404, iat= -1, 191, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=1844,1845,1847,1848,1849, &end # # 114 ILE HG1- 13 PHE HA 6.00 (# 2405:20 Unique) &rst ixpk= 2405, iat= -1, 191, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1844,1845, &end # # 0 AMB 20-2:2406 13 PHE HA 3.50 (# 2406:20 Single Ambig) &rst ixpk= 2406, iat= -1, 191, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1838,1844,1845, &end # # 13 PHE HD 13 PHE HA 6.00 (# 2407:20 Unique) &rst ixpk= 2407, iat= -1, 191, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 197, 205, &end # # 52 THR MG2 53 SER HA 4.50 (# 2408:20 Unique) &rst ixpk= 2408, iat= -1, 834, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 824, 825, 826, &end # # 0 AMB 20-2:2409 53 SER HA 4.50 (# 2409:20 Single Ambig) &rst ixpk= 2409, iat= -1, 834, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 847, 848, 868, &end # # 54 TYR HE 53 SER HA 4.50 (# 2410:20 Unique) &rst ixpk= 2410, iat= -1, 834, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 853, 858, &end # # 88 ALA MB 50 PHE HA 6.00 (# 2411:20 Unique) &rst ixpk= 2411, iat= -1, 789, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1424,1425,1426, &end # # 0 AMB 20-2:2412 50 PHE HA 4.50 (# 2412:20 Single Ambig) &rst ixpk= 2412, iat= -1, 789, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 760, 761, 762, 764, 765, 766, 179, 180, 181, 183, 184, 185, &end # # 79 MET HE 50 PHE HA 4.50 (# 2413:20 Unique) &rst ixpk= 2413, iat= -1, 789, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1288,1289,1290, &end # # 54 TYR HB+ 50 PHE HA 6.00 (# 2414:20 Unique) &rst ixpk= 2414, iat= -1, 789, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 847, 848, &end # # 50 PHE HD 50 PHE HA 4.50 (# 2415:20 Unique) &rst ixpk= 2415, iat= -1, 789, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 795, 803, &end # # 54 TYR HD 50 PHE HA 6.00 (# 2416:20 Unique) &rst ixpk= 2416, iat= -1, 789, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 851, 860, &end # # 0 AMB 20-2:2417 9 LEU HA 4.50 (# 2417:20 Single Ambig) &rst ixpk= 2417, iat= -1, 117, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 144, 145, 146, 738, 739, 740, &end # # 9 LEU MDY 9 LEU HA 4.50 (# 2418:20 Unique) &rst ixpk= 2418, iat= -1, 117, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 124, 125, 126, 128, 129, 130, &end # # 9 LEU MDX 9 LEU HA 3.50 (# 2419:20 Unique) &rst ixpk= 2419, iat= -1, 117, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 124, 125, 126, 128, 129, 130, &end # # 7 VAL MG1 9 LEU HA 4.50 (# 2420:20 Unique) &rst ixpk= 2420, iat= -1, 117, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 93, 94, 95, &end # # 0 AMB 20-2:2421 9 LEU HA 3.50 (# 2421:20 Single Ambig) &rst ixpk= 2421, iat= -1, 117, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1767,1768,1769,1771,1772,1773, &end # # 110 VAL HB 9 LEU HA 3.50 (# 2422:20 Unique) &rst ixpk= 2422, iat=1765, 117, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 110 VAL MG1 9 LEU HA 4.50 (# 2423:20 Unique) &rst ixpk= 2423, iat= -1, 117, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1767,1768,1769, &end # # 0 AMB 20-2:2424 9 LEU HA 4.50 (# 2424:20 Single Ambig) &rst ixpk= 2424, iat= -1, 117, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 138,1782, &end # # 0 AMB 20-2:2425 50 PHE HA 4.50 (# 2425:20 Single Ambig) &rst ixpk= 2425, iat= -1, 789, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 864, 770, &end # # 0 AMB 20-2:2426 174 ASP HA 4.50 (# 2426:20 Single Ambig) &rst ixpk= 2426, iat= -1,2785, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2763,2722, &end # # 0 AMB 20-2:2427 81 LEU HA 3.50 (# 2427:20 Single Ambig) &rst ixpk= 2427, iat= -1,1315, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1322,1323,1324,1326,1327,1328,1322,1323,1324,1326, 1327,1328, &end # # 17 MET HB- 81 LEU HA 4.50 (# 2428:20 Unique) &rst ixpk= 2428, iat= -1,1315, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 243, 244, &end # # 80 LEU HA 81 LEU HA 6.00 (# 2429:20 Unique) &rst ixpk= 2429, iat=1296,1315, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 20-2:2430 81 LEU HA 3.50 (# 2430:20 Single Ambig) &rst ixpk= 2430, iat= -1,1315, r1= 0.00, r2= 1.80, r3= 4.84, r4= 5.59, igr1= 252, 253, 254, 243, 244, 243, 244, &end # # 0 AMB 20-2:2431 0 AMB 20-1:2431 3.50 (# 2431:20 Double Ambig) &rst ixpk= 2431, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1=1341,1342,1343,1345,1346,1347, 871, 872, igr2=1334, 866, &end # # 48 VAL MGY 55 LYS HA 4.50 (# 2432:20 Unique) &rst ixpk= 2432, iat= -1, 866, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 760, 761, 762, 764, 765, 766, &end # # 45 PHE HD 44 GLN HA 6.00 (# 2433:20 Unique) &rst ixpk= 2433, iat= -1, 699, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 722, 730, &end # # 63 TYR HD 44 GLN HA 3.50 (# 2435:20 Unique) &rst ixpk= 2435, iat= -1, 699, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 998,1007, &end # # 0 AMB 20-2:2436 0 AMB 20-1:2436 4.50 (# 2436:20 Double Ambig) &rst ixpk= 2436, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.99, r4= 7.74, igr1= 709, 710, 724, 728,1313, 258, 87, igr2= 699,1334, &end # # 0 AMB 20-2:2438 0 AMB 20-1:2438 3.50 (# 2438:20 Double Ambig) &rst ixpk= 2438, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 232, 233, 994, 995, igr2=1334, 699, &end # # 0 AMB 20-2:2439 0 AMB 20-1:2439 3.50 (# 2439:20 Double Ambig) &rst ixpk= 2439, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1= 871, 872,1021,1022,1023, igr2= 866, 699, &end # # 0 AMB 20-2:2440 93 ALA HA 2.70 (# 2440:20 Single Ambig) &rst ixpk= 2440, iat= -1,1502, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1504,1505,1506,2064,2065, &end # # 0 AMB 20-2:2441 93 ALA HA 3.50 (# 2441:20 Single Ambig) &rst ixpk= 2441, iat= -1,1502, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2014,2015,2016,1516,1517,1518, &end # # 0 AMB 20-2:2442 78 HIS HA 4.50 (# 2442:20 Single Ambig) &rst ixpk= 2442, iat= -1,1260, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1240,1241,1288,1289,1290, 774, 775,1280, &end # # 0 AMB 20-2:2443 78 HIS HA 4.50 (# 2443:20 Single Ambig) &rst ixpk= 2443, iat= -1,1260, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1277,1222, 811, 812, &end # # 49 GLN HE2- 78 HIS HA 3.50 (# 2444:20 Unique) &rst ixpk= 2444, iat= -1,1260, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 782, 783, &end # # 24 PHE HZ 78 HIS HA 3.50 (# 2445:20 Unique) &rst ixpk= 2445, iat= 358,1260, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:2446 78 HIS HA 3.50 (# 2446:20 Single Ambig) &rst ixpk= 2446, iat= -1,1260, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 356, 360, 358, &end # # 78 HIS HD2 78 HIS HA 3.50 (# 2447:20 Unique) &rst ixpk= 2447, iat=1271,1260, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 74 LYS QD 71 ALA HA 3.50 (# 2448:20 Unique) &rst ixpk= 2448, iat= -1,1135, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1191,1192, &end # # 74 LYS HB- 71 ALA HA 3.50 (# 2449:20 Unique) &rst ixpk= 2449, iat= -1,1135, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1185,1186, &end # # 74 LYS HB+ 71 ALA HA 3.50 (# 2450:20 Unique) &rst ixpk= 2450, iat= -1,1135, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1185,1186, &end # # 70 ASP HB- 71 ALA HA 6.00 (# 2451:20 Unique) &rst ixpk= 2451, iat= -1,1135, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1125,1126, &end # # 0 AMB 20-2:2452 71 ALA HA 6.00 (# 2452:20 Single Ambig) &rst ixpk= 2452, iat= -1,1135, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1=1125,1126,1099,1100, &end # # 74 LYS HG- 71 ALA HA 4.50 (# 2453:20 Unique) &rst ixpk= 2453, iat= -1,1135, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1188,1189, &end # # 0 AMB 20-2:2454 127 ALA HA 3.50 (# 2454:20 Single Ambig) &rst ixpk= 2454, iat= -1,2002, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2004,2005,2006,1504,1505,1506, &end # # 126 ASP QB 127 ALA HA 4.50 (# 2455:20 Unique) &rst ixpk= 2455, iat= -1,2002, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1992,1993, &end # # 0 AMB 20-2:2456 127 ALA HA 4.50 (# 2456:20 Single Ambig) &rst ixpk= 2456, iat= -1,2002, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1516,1517,1518,2014,2015,2016, &end # # 0 AMB 20-2:2457 0 AMB 20-1:2457 4.50 (# 2457:20 Double Ambig) &rst ixpk= 2457, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1207,1208,1585,1586, 919, 920, igr2=1164,1577, &end # # 0 AMB 20-2:2458 0 AMB 20-1:2458 4.50 (# 2458:20 Double Ambig) &rst ixpk= 2458, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 939, 940,1585,1586, 951, 952, igr2=1631,1577, &end # # 0 AMB 20-2:2459 20 GLN HA 2.70 (# 2459:20 Single Ambig) &rst ixpk= 2459, iat= -1, 290, r1= 0.00, r2= 1.80, r3= 3.40, r4= 4.15, igr1= 306, 307, 306, 307, &end # # 20 GLN HG- 20 GLN HA 3.50 (# 2460:20 Unique) &rst ixpk= 2460, iat= -1, 290, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 295, 296, &end # # 21 PRO QG 20 GLN HA 4.50 (# 2461:20 Unique) &rst ixpk= 2461, iat= -1, 290, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 309, 310, &end # # 82 LEU MDY 82 LEU HA 3.50 (# 2462:20 Unique) &rst ixpk= 2462, iat= -1,1334, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1341,1342,1343,1345,1346,1347, &end # # 20 GLN HN 20 GLN HA 3.50 (# 2464:20 Unique) &rst ixpk= 2464, iat= 288, 290, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 20 GLN HE2+ 20 GLN HA 3.50 (# 2465:20 Unique) &rst ixpk= 2465, iat= -1, 290, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 300, 301, &end # # 74 LYS HN 71 ALA HA 4.50 (# 2466:20 Unique) &rst ixpk= 2466, iat=1181,1135, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 91 TYR HE 88 ALA HA 6.00 (# 2467:20 Unique) &rst ixpk= 2467, iat= -1,1422, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1473,1478, &end # # 0 AMB 20-2:2468 88 ALA HA 3.50 (# 2468:20 Single Ambig) &rst ixpk= 2468, iat= -1,1422, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1471,1480, 853, 858, 795, 803, &end # # 0 AMB 20-2:2469 88 ALA HA 3.50 (# 2469:20 Single Ambig) &rst ixpk= 2469, iat= -1,1422, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 760, 761, 762, 764, 765, 766, 179, 180, 181, 183, 184, 185, &end # # 92 VAL MG2 88 ALA HA 4.50 (# 2470:20 Unique) &rst ixpk= 2470, iat= -1,1422, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1494,1495,1496, &end # # 91 TYR HB2 88 ALA HA 3.50 (# 2471:20 Unique) &rst ixpk= 2471, iat=1467,1422, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 101 LEU MDY 101 LEU HA 3.50 (# 2472:20 Unique) &rst ixpk= 2472, iat= -1,1631, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1638,1639,1640,1642,1643,1644, &end # # 0 AMB 20-2:2474 0 AMB 20-1:2474 3.50 (# 2474:20 Double Ambig) &rst ixpk= 2474, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1638,1639,1640,1642,1643,1644,1230,1231,1232,1659, 1660,1661, igr2=1631,1164,1577, &end # # 0 AMB 20-2:2475 0 AMB 20-1:2475 3.50 (# 2475:20 Double Ambig) &rst ixpk= 2475, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.06, r4= 6.81, igr1=1659,1660,1661,1226,1227,1228, 748, 749, 750, igr2=1577,1238,1164, &end # # 73 LEU MDY 73 LEU HA 3.50 (# 2476:20 Unique) &rst ixpk= 2476, iat= -1,1164, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1171,1172,1173,1175,1176,1177, &end # # 88 ALA MB 54 TYR HA 6.00 (# 2477:20 Unique) &rst ixpk= 2477, iat= -1, 845, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1424,1425,1426, &end # # 0 AMB 20-2:2478 54 TYR HA 4.50 (# 2478:20 Single Ambig) &rst ixpk= 2478, iat= -1, 845, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 760, 761, 762, 764, 765, 766, 179, 180, 181, 183, 184, 185, &end # # 50 PHE HB2 54 TYR HA 4.50 (# 2479:20 Unique) &rst ixpk= 2479, iat= 791, 845, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 50 PHE HB3 54 TYR HA 6.00 (# 2480:20 Unique) &rst ixpk= 2480, iat= 792, 845, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 20-2:2481 54 TYR HA 6.00 (# 2481:20 Single Ambig) &rst ixpk= 2481, iat= -1, 845, r1= 0.00, r2= 1.80, r3= 7.85, r4= 8.60, igr1= 836, 837, 834, 811, 812, &end # # 51 SER HN 54 TYR HA 4.50 (# 2482:20 Unique) &rst ixpk= 2482, iat= 807, 845, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:2483 54 TYR HA 6.00 (# 2483:20 Single Ambig) &rst ixpk= 2483, iat= -1, 845, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1= 795, 803,1471,1480, 853, 858, &end # # 54 TYR HD 54 TYR HA 4.50 (# 2484:20 Unique) &rst ixpk= 2484, iat= -1, 845, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 851, 860, &end # # 79 MET HE 54 TYR HA 3.50 (# 2485:20 Unique) &rst ixpk= 2485, iat= -1, 845, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1288,1289,1290, &end # # 105 PRO HD+ 104 ARG HA 3.50 (# 2486:20 Unique) &rst ixpk= 2486, iat= -1,1667, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1690,1691, &end # # 0 AMB 20-2:2487 0 AMB 20-1:2487 3.50 (# 2487:20 Double Ambig) &rst ixpk= 2487, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1=1690,1691, 971, 972,1222, igr2=1667,1631,1238, &end # # 16 SER HN 14 ASP HA 4.50 (# 2488:20 Unique) &rst ixpk= 2488, iat= 228, 211, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 50 PHE HN 14 ASP HA 3.50 (# 2489:20 Unique) &rst ixpk= 2489, iat= 787, 211, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 15 GLY HN 14 ASP HA 3.50 (# 2490:20 Unique) &rst ixpk= 2490, iat= 221, 211, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 14 ASP HN 14 ASP HA 3.50 (# 2491:20 Unique) &rst ixpk= 2491, iat= 209, 211, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:2492 14 ASP HA 4.50 (# 2492:20 Single Ambig) &rst ixpk= 2492, iat= -1, 211, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 797, 801, 799, &end # # 13 PHE HA 14 ASP HA 4.50 (# 2493:20 Unique) &rst ixpk= 2493, iat= 191, 211, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:2494 14 ASP HA 4.50 (# 2494:20 Single Ambig) &rst ixpk= 2494, iat= -1, 211, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 814,1855,1361, 789, &end # # 0 AMB 20-2:2495 14 ASP HA 4.50 (# 2495:20 Single Ambig) &rst ixpk= 2495, iat= -1, 211, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 223, 224,1353, &end # # 0 AMB 20-2:2496 14 ASP HA 3.50 (# 2496:20 Single Ambig) &rst ixpk= 2496, iat= -1, 211, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 213, 214, 213, 214, &end # # 83 THR MG2 14 ASP HA 4.50 (# 2497:20 Unique) &rst ixpk= 2497, iat= -1, 211, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1357,1358,1359, &end # # 0 AMB 20-2:2498 12 LEU HA 3.50 (# 2498:20 Single Ambig) &rst ixpk= 2498, iat= -1, 172, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 760, 761, 762, 764, 765, 766, 179, 180, 181, 183, 184, 185, &end # # 12 LEU MDX 12 LEU HA 4.50 (# 2499:20 Unique) &rst ixpk= 2499, iat= -1, 172, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 179, 180, 181, 183, 184, 185, &end # # 48 VAL MGX 12 LEU HA 3.50 (# 2500:20 Unique) &rst ixpk= 2500, iat= -1, 172, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 760, 761, 762, 764, 765, 766, &end # # 48 VAL HB 12 LEU HA 4.50 (# 2502:20 Unique) &rst ixpk= 2502, iat= 758, 172, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:2503 111 LEU HA 6.00 (# 2503:20 Single Ambig) &rst ixpk= 2503, iat= -1,1779, r1= 0.00, r2= 1.80, r3= 8.49, r4= 9.24, igr1= 174,1494,1495,1496,1802,1803,1804, 119, &end # # 0 AMB 20-2:2504 111 LEU HA 4.50 (# 2504:20 Single Ambig) &rst ixpk= 2504, iat= -1,1779, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=1490,1491,1492,1825,1826, &end # # 0 AMB 20-2:2505 111 LEU HA 3.50 (# 2505:20 Single Ambig) &rst ixpk= 2505, iat= -1,1779, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1786,1787,1788,1790,1791,1792,1786,1787,1788,1790, 1791,1792, &end # # 0 AMB 20-2:2506 111 LEU HA 3.50 (# 2506:20 Single Ambig) &rst ixpk= 2506, iat= -1,1779, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1= 124, 125, 126, 128, 129, 130, 140, 141, 142,2060, 2061,2062,1828,1829,1830, &end # # 10 VAL MG2 111 LEU HA 4.50 (# 2507:20 Unique) &rst ixpk= 2507, iat= -1,1779, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 144, 145, 146, &end # # 0 AMB 20-2:2508 111 LEU HA 4.50 (# 2508:20 Single Ambig) &rst ixpk= 2508, iat= -1,1779, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1800, 175, &end # # 0 AMB 20-2:2509 119 ALA HA 3.50 (# 2509:20 Single Ambig) &rst ixpk= 2509, iat= -1,1903, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1357,1358,1359,1917,1918,1919, &end # # 0 AMB 20-2:2510 0 AMB 20-1:2510 4.50 (# 2510:20 Double Ambig) &rst ixpk= 2510, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1888, 820,1353, igr2=1903,1367, &end # # 0 AMB 20-2:2511 84 ASN HA 3.50 (# 2511:20 Single Ambig) &rst ixpk= 2511, iat= -1,1367, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1929,1930,1929,1930, &end # # 0 AMB 20-2:2514 40 ASN HA 4.50 (# 2514:20 Single Ambig) &rst ixpk= 2514, iat= -1, 639, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=1080,1081, 657, 658, 659, &end # # 0 AMB 20-2:2516 59 ASP HA 3.50 (# 2516:20 Single Ambig) &rst ixpk= 2516, iat= -1, 937, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 738, 739, 740,1545,1546,1547, &end # # 0 AMB 20-2:2517 59 ASP HA 3.50 (# 2517:20 Single Ambig) &rst ixpk= 2517, iat= -1, 937, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 892, 893, 894,1638,1639,1640,1642,1643,1644, &end # # 101 LEU HB3 59 ASP HA 6.00 (# 2518:20 Unique) &rst ixpk= 2518, iat=1634, 937, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 46 ALA HA 59 ASP HA 3.50 (# 2519:20 Unique) &rst ixpk= 2519, iat= 736, 937, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 166 LEU MDY 166 LEU HA 3.50 (# 2520:20 Unique) &rst ixpk= 2520, iat= -1,2642, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2649,2650,2651,2653,2654,2655, &end # # 166 LEU MDX 166 LEU HA 3.50 (# 2521:20 Unique) &rst ixpk= 2521, iat= -1,2642, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2649,2650,2651,2653,2654,2655, &end # # 125 ILE HG1+ 124 ASN HA 4.50 (# 2522:20 Unique) &rst ixpk= 2522, iat= -1,1957, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1979,1980, &end # # 125 ILE HG1- 124 ASN HA 4.50 (# 2523:20 Unique) &rst ixpk= 2523, iat= -1,1957, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1979,1980, &end # # 125 ILE MG2 124 ASN HA 4.50 (# 2524:20 Unique) &rst ixpk= 2524, iat= -1,1957, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1975,1976,1977, &end # # 0 AMB 20-2:2530 49 GLN HA 4.50 (# 2530:20 Single Ambig) &rst ixpk= 2530, iat= -1, 772, r1= 0.00, r2= 1.80, r3= 7.07, r4= 7.82, igr1= 760, 761, 762, 764, 765, 766, 179, 180, 181, 183, 184, 185, 411, 412, 413, &end # # 0 AMB 20-2:2531 49 GLN HA 4.50 (# 2531:20 Single Ambig) &rst ixpk= 2531, iat= -1, 772, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 792, 907, 908, &end # # 0 AMB 20-2:2532 49 GLN HA 6.00 (# 2532:20 Single Ambig) &rst ixpk= 2532, iat= -1, 772, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 789, 746, &end # # 0 AMB 20-2:2533 49 GLN HA 4.50 (# 2533:20 Single Ambig) &rst ixpk= 2533, iat= -1, 772, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 197, 205, 201, 358, &end # # 0 AMB 20-2:2534 49 GLN HA 4.50 (# 2534:20 Single Ambig) &rst ixpk= 2534, iat= -1, 772, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1= 197, 205, 199, 203, 201, &end # # 49 GLN HE2+ 49 GLN HA 4.50 (# 2535:20 Unique) &rst ixpk= 2535, iat= -1, 772, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 782, 783, &end # # 104 ARG QB 103 ALA HA 4.50 (# 2536:20 Unique) &rst ixpk= 2536, iat= -1,1657, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1669,1670, &end # # 107 ALA MB 103 ALA HA 6.00 (# 2537:20 Unique) &rst ixpk= 2537, iat= -1,1657, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1719,1720,1721, &end # # 0 AMB 20-2:2538 103 ALA HA 4.50 (# 2538:20 Single Ambig) &rst ixpk= 2538, iat= -1,1657, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1557,1667, &end # # 44 GLN HE2- 103 ALA HA 6.00 (# 2539:20 Unique) &rst ixpk= 2539, iat= -1,1657, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 709, 710, &end # # 0 AMB 20-2:2540 103 ALA HA 3.50 (# 2540:20 Single Ambig) &rst ixpk= 2540, iat= -1,1657, r1= 0.00, r2= 1.80, r3= 4.58, r4= 5.33, igr1= 957, 961, 959, 709, 710, &end # # 0 AMB 20-2:2541 124 ASN HA 3.50 (# 2541:20 Single Ambig) &rst ixpk= 2541, iat= -1,1957, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1401,1409,1403,1407, &end # # 86 PHE HD 124 ASN HA 4.50 (# 2542:20 Unique) &rst ixpk= 2542, iat= -1,1957, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1401,1409, &end # # 60 PHE HN 59 ASP HA 3.50 (# 2543:20 Unique) &rst ixpk= 2543, iat= 947, 937, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 165 ILE HN 164 LYS HA 3.50 (# 2544:20 Unique) &rst ixpk= 2544, iat=2621,2601, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 164 LYS HN 164 LYS HA 4.50 (# 2545:20 Unique) &rst ixpk= 2545, iat=2599,2601, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 138 ILE MG2 116 ASP HA 6.00 (# 2546:20 Unique) &rst ixpk= 2546, iat= -1,1869, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2188,2189,2190, &end # # 138 ILE HB 116 ASP HA 3.50 (# 2547:20 Unique) &rst ixpk= 2547, iat=2186,1869, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:2548 116 ASP HA 4.50 (# 2548:20 Single Ambig) &rst ixpk= 2548, iat= -1,1869, r1= 0.00, r2= 1.80, r3= 6.22, r4= 6.97, igr1=2192,2193,2215,2216,1859,1860,1861, &end # # 0 AMB 20-2:2550 116 ASP HA 4.50 (# 2550:20 Single Ambig) &rst ixpk= 2550, iat= -1,1869, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2695,2699,2697, &end # # 141 HIS HD2 116 ASP HA 4.50 (# 2551:20 Unique) &rst ixpk= 2551, iat=2243,1869, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:2552 116 ASP HA 4.50 (# 2552:20 Single Ambig) &rst ixpk= 2552, iat= -1,1869, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2177,2178,2184, &end # # 142 PHE HE 116 ASP HA 3.50 (# 2553:20 Unique) &rst ixpk= 2553, iat= -1,1869, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2257,2261, &end # # 138 ILE HN 116 ASP HA 3.50 (# 2554:20 Unique) &rst ixpk= 2554, iat=2182,1869, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:2555 121 ASP HA 4.50 (# 2555:20 Single Ambig) &rst ixpk= 2555, iat= -1,1927, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1941,1942,1950,1951, &end # # 0 AMB 20-2:2556 155 ALA HA 3.50 (# 2556:20 Single Ambig) &rst ixpk= 2556, iat= -1,2472, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2097,2141, &end # # 6 ASN HB+ 107 ALA HA 3.50 (# 2557:20 Unique) &rst ixpk= 2557, iat= -1,1717, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 77, 78, &end # # 0 AMB 20-2:2559 107 ALA HA 4.50 (# 2559:20 Single Ambig) &rst ixpk= 2559, iat= -1,1717, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1729, 68, 69, &end # # 0 AMB 20-2:2560 155 ALA HA 4.50 (# 2560:20 Single Ambig) &rst ixpk= 2560, iat= -1,2472, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=2150,2151,2152,1982,1983,1984,1825,1826, &end # # 163 VAL MG2 155 ALA HA 4.50 (# 2561:20 Unique) &rst ixpk= 2561, iat= -1,2472, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2593,2594,2595, &end # # 0 AMB 20-2:2562 0 AMB 20-1:2562 4.50 (# 2562:20 Double Ambig) &rst ixpk= 2562, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1828,1829,1830, 91, igr2=2472,1717, &end # # 133 ARG HB2 155 ALA HA 3.50 (# 2563:20 Unique) &rst ixpk= 2563, iat=2096,2472, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 6 ASN HB- 107 ALA HA 3.50 (# 2564:20 Unique) &rst ixpk= 2564, iat= -1,1717, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 77, 78, &end # # 0 AMB 20-2:2565 0 AMB 20-1:2565 4.50 (# 2565:20 Double Ambig) &rst ixpk= 2565, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1= 97, 98, 99,1443,1444,1445, 93, 94, 95, igr2=1717,2472, &end # # 0 AMB 20-2:2566 47 ALA HA 4.50 (# 2566:20 Single Ambig) &rst ixpk= 2566, iat= -1, 746, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1= 738, 739, 740, 144, 145, 146,1545,1546,1547, &end # # 48 VAL MGY 47 ALA HA 4.50 (# 2567:20 Unique) &rst ixpk= 2567, iat= -1, 746, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 760, 761, 762, 764, 765, 766, &end # # 10 VAL MG1 47 ALA HA 3.50 (# 2568:20 Unique) &rst ixpk= 2568, iat= -1, 746, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 140, 141, 142, &end # # 48 VAL HB 47 ALA HA 4.50 (# 2569:20 Unique) &rst ixpk= 2569, iat= 758, 746, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 11 PHE QB 47 ALA HA 3.50 (# 2570:20 Unique) &rst ixpk= 2570, iat= -1, 746, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 154, 155, &end # # 58 PHE HE 47 ALA HA 6.00 (# 2571:20 Unique) &rst ixpk= 2571, iat= -1, 746, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 925, 929, &end # # 0 AMB 20-2:2572 47 ALA HA 3.50 (# 2572:20 Single Ambig) &rst ixpk= 2572, iat= -1, 746, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 760, 761, 762, 764, 765, 766, 892, 893, 894, &end # # 69 PRO HG+ 68 ASP HA 4.50 (# 2573:20 Unique) &rst ixpk= 2573, iat= -1,1097, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1111,1112, &end # # 0 AMB 20-2:2574 68 ASP HA 4.50 (# 2574:20 Single Ambig) &rst ixpk= 2574, iat= -1,1097, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=1111,1112,1077,1078, 548, &end # # 0 AMB 20-2:2575 68 ASP HA 4.50 (# 2575:20 Single Ambig) &rst ixpk= 2575, iat= -1,1097, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=1137,1138,1139,1080,1081, &end # # 0 AMB 20-2:2576 68 ASP HA 2.70 (# 2576:20 Single Ambig) &rst ixpk= 2576, iat= -1,1097, r1= 0.00, r2= 1.80, r3= 3.40, r4= 4.15, igr1=1108,1109,1108,1109, &end # # 0 AMB 20-2:2577 68 ASP HA 4.50 (# 2577:20 Single Ambig) &rst ixpk= 2577, iat= -1,1097, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1121,1143, &end # # 71 ALA HN 68 ASP HA 6.00 (# 2578:20 Unique) &rst ixpk= 2578, iat=1133,1097, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 20-2:2579 0 AMB 20-1:2579 3.50 (# 2579:20 Double Ambig) &rst ixpk= 2579, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=1606,1607,1606,1607,1114,1697, igr2=1690,1691,1108,1109, &end # # 0 AMB 20-2:2580 105 PRO HD- 3.50 (# 2580:20 Single Ambig) &rst ixpk= 2580, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1=1606,1607,1606,1607,1697, igr2=1690,1691, &end # # 0 AMB 20-2:2581 105 PRO HD- 2.70 (# 2581:20 Single Ambig) &rst ixpk= 2581, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.82, r4= 4.57, igr1=1693,1694,1603,1604, igr2=1690,1691, &end # # 0 AMB 20-2:2582 0 AMB 20-1:2582 3.50 (# 2582:20 Double Ambig) &rst ixpk= 2582, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=1111,1112,1693,1694,1603,1604, igr2=1108,1109,1690,1691, &end # # 105 PRO HA 105 PRO HD+ 3.50 (# 2583:20 Unique) &rst ixpk= 2583, iat=1699, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1690,1691, &end # # 105 PRO HA 105 PRO HD- 4.50 (# 2584:20 Unique) &rst ixpk= 2584, iat=1699, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1690,1691, &end # # 104 ARG HA 105 PRO HD+ 3.50 (# 2585:20 Unique) &rst ixpk= 2585, iat=1667, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1690,1691, &end # # 104 ARG QB 105 PRO HD- 3.50 (# 2586:20 Unique) &rst ixpk= 2586, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1669,1670, igr2=1690,1691, &end # # 106 ASP HN 105 PRO HD- 6.00 (# 2587:20 Unique) &rst ixpk= 2587, iat=1703, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2=1690,1691, &end # # 131 ILE MD1 128 ALA HA 3.50 (# 2589:20 Unique) &rst ixpk= 2589, iat= -1,2012, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2067,2068,2069, &end # # 0 AMB 20-2:2590 128 ALA HA 3.50 (# 2590:20 Single Ambig) &rst ixpk= 2590, iat= -1,2012, r1= 0.00, r2= 1.80, r3= 4.58, r4= 5.33, igr1=2064,2065,1504,1505,1506, &end # # 0 AMB 20-2:2591 128 ALA HA 4.50 (# 2591:20 Single Ambig) &rst ixpk= 2591, iat= -1,2012, r1= 0.00, r2= 1.80, r3= 6.22, r4= 6.97, igr1=2060,2061,2062,1436,1437,1438,1744, &end # # 131 ILE HB 128 ALA HA 4.50 (# 2592:20 Unique) &rst ixpk= 2592, iat=2058,2012, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:2593 128 ALA HA 6.00 (# 2593:20 Single Ambig) &rst ixpk= 2593, iat= -1,2012, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1502,2002,1451, &end # # 131 ILE HN 128 ALA HA 4.50 (# 2594:20 Unique) &rst ixpk= 2594, iat=2054,2012, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 130 ASP HN 128 ALA HA 4.50 (# 2595:20 Unique) &rst ixpk= 2595, iat=2042,2012, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:2596 0 AMB 20-1:2596 4.50 (# 2596:20 Double Ambig) &rst ixpk= 2596, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.64, r4= 9.39, igr1= 892, 893, 894,1147,1137,1138,1139,1719,1720,1721, igr2= 736,1108,1109,1690,1691, &end # # 0 AMB 20-2:2597 69 PRO HD- 3.50 (# 2597:20 Single Ambig) &rst ixpk= 2597, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1099,1100,1125,1126, igr2=1108,1109, &end # # 0 AMB 20-2:2598 0 AMB 20-1:2598 3.50 (# 2598:20 Double Ambig) &rst ixpk= 2598, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1=1111,1112, 548,1696, igr2=1108,1109,1690,1691, &end # # 0 AMB 20-2:2599 0 AMB 20-1:2599 3.50 (# 2599:20 Double Ambig) &rst ixpk= 2599, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=1115, 557, 558, 559,1669,1670, igr2=1108,1109,1690,1691, &end # # 68 ASP HA 0 AMB 20-1:2600 3.50 (# 2600:20 Single Ambig) &rst ixpk= 2600, iat=1097, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr2=1108,1109,1108,1109, &end # # 0 AMB 20-2:2601 0 AMB 20-1:2601 4.50 (# 2601:20 Double Ambig) &rst ixpk= 2601, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.84, r4= 8.59, igr1=1715,1133, 158, 166, igr2=1690,1691,1108,1109,1108,1109, 736, &end # # 0 AMB 20-2:2602 46 ALA HA 4.50 (# 2602:20 Single Ambig) &rst ixpk= 2602, iat= -1, 736, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 955, 963, 158, 166, 998,1007, &end # # 70 ASP HN 0 AMB 20-1:2603 3.50 (# 2603:20 Single Ambig) &rst ixpk= 2603, iat=1121, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr2=1108,1109,1108,1109, &end # # 69 PRO HG+ 69 PRO HD+ 3.50 (# 2604:20 Unique) &rst ixpk= 2604, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1111,1112, igr2=1108,1109, &end # # 0 AMB 20-2:2605 69 PRO HD+ 3.50 (# 2605:20 Single Ambig) &rst ixpk= 2605, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1111,1112, 548, igr2=1108,1109, &end # # 0 AMB 20-2:2606 69 PRO HD+ 4.50 (# 2606:20 Single Ambig) &rst ixpk= 2606, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1115, 557, 558, 559, igr2=1108,1109, &end # # 68 ASP HA 69 PRO HD+ 3.50 (# 2607:20 Unique) &rst ixpk= 2607, iat=1097, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1108,1109, &end # # 0 AMB 20-2:2608 0 AMB 20-1:2608 3.50 (# 2608:20 Double Ambig) &rst ixpk= 2608, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 309, 310,1114, igr2= 306, 307,1108,1109,1108,1109, &end # # 0 AMB 20-2:2609 0 AMB 20-1:2609 3.50 (# 2609:20 Double Ambig) &rst ixpk= 2609, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 309, 310,1114, igr2= 306, 307,1108,1109, &end # # 0 AMB 20-2:2610 0 AMB 20-1:2610 3.50 (# 2610:20 Double Ambig) &rst ixpk= 2610, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.24, r4= 6.99, igr1= 313, 295, 296,1125,1126, 323, 324, 350, igr2= 306, 307,1108,1109, &end # # 0 AMB 20-2:2611 0 AMB 20-1:2611 3.50 (# 2611:20 Double Ambig) &rst ixpk= 2611, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.24, r4= 6.99, igr1= 313, 295, 296,1125,1126, 323, 324, 350, igr2= 306, 307,1108,1109, &end # # 20 GLN HA 21 PRO HD+ 3.50 (# 2612:20 Unique) &rst ixpk= 2612, iat= 290, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 306, 307, &end # # 104 ARG HA 105 PRO HD- 3.50 (# 2613:20 Unique) &rst ixpk= 2613, iat=1667, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1690,1691, &end # # 20 GLN HA 21 PRO HD- 3.50 (# 2614:20 Unique) &rst ixpk= 2614, iat= 290, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 306, 307, &end # # 0 AMB 20-2:2615 0 AMB 20-1:2615 4.50 (# 2615:20 Double Ambig) &rst ixpk= 2615, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.84, r4= 8.59, igr1= 292, 293, 573, 574, 549, 570, 571, igr2= 306, 307,1108,1109, &end # # 0 AMB 20-2:2616 0 AMB 20-1:2616 3.50 (# 2616:20 Double Ambig) &rst ixpk= 2616, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.10, r4= 6.85, igr1= 292, 293, 573, 574, 549, 570, 571, igr2= 306, 307,1108,1109, &end # # 90 ASN QB 87 GLY HA+ 4.50 (# 2617:20 Unique) &rst ixpk= 2617, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1453,1454, igr2=1415,1416, &end # # 88 ALA MB 87 GLY HA- 4.50 (# 2618:20 Unique) &rst ixpk= 2618, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1424,1425,1426, igr2=1415,1416, &end # # 0 AMB 20-2:2619 0 AMB 20-1:2619 4.50 (# 2619:20 Double Ambig) &rst ixpk= 2619, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.14, r4= 7.89, igr1=2234,2235,1453,1454, igr2=1881,1882,1415,1416, &end # # 12 LEU MDX 12 LEU HB2 3.50 (# 2620:20 Unique) &rst ixpk= 2620, iat= -1, 174, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 179, 180, 181, 183, 184, 185, &end # # 0 AMB 20-2:2621 12 LEU HB2 3.50 (# 2621:20 Single Ambig) &rst ixpk= 2621, iat= -1, 174, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 179, 180, 181, 183, 184, 185, 760, 761, 762, 764, 765, 766, &end # # 12 LEU MDX 12 LEU HB3 3.50 (# 2622:20 Unique) &rst ixpk= 2622, iat= -1, 175, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 179, 180, 181, 183, 184, 185, &end # # 0 AMB 20-2:2623 12 LEU HB3 3.50 (# 2623:20 Single Ambig) &rst ixpk= 2623, iat= -1, 175, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 179, 180, 181, 183, 184, 185,1821,1822,1823, &end # # 12 LEU HG 12 LEU HB3 3.50 (# 2624:20 Unique) &rst ixpk= 2624, iat= 177, 175, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 113 ILE HA 12 LEU HB3 4.50 (# 2625:20 Unique) &rst ixpk= 2625, iat=1817, 175, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:2626 12 LEU HB3 3.50 (# 2626:20 Single Ambig) &rst ixpk= 2626, iat= -1, 175, r1= 0.00, r2= 1.80, r3= 5.43, r4= 6.18, igr1=1825,1826,1786,1787,1788,1790,1791,1792,1786,1787, 1788,1790,1791,1792, &end # # 0 AMB 20-2:2627 12 LEU HB2 3.50 (# 2627:20 Single Ambig) &rst ixpk= 2627, iat= -1, 174, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1786,1787,1788,1790,1791,1792,1786,1787,1788,1790, 1791,1792, 760, 761, 762, 764, 765, 766, &end # # 88 ALA MB 50 PHE HB2 3.50 (# 2628:20 Unique) &rst ixpk= 2628, iat= -1, 791, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1424,1425,1426, &end # # 0 AMB 20-2:2629 50 PHE HB2 4.50 (# 2629:20 Single Ambig) &rst ixpk= 2629, iat= -1, 791, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 179, 180, 181, 183, 184, 185, 760, 761, 762, 764, 765, 766, &end # # 88 ALA MB 50 PHE HB3 4.50 (# 2630:20 Unique) &rst ixpk= 2630, iat= -1, 792, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1424,1425,1426, &end # # 0 AMB 20-2:2631 50 PHE HB3 3.50 (# 2631:20 Single Ambig) &rst ixpk= 2631, iat= -1, 792, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 179, 180, 181, 183, 184, 185, 760, 761, 762, 764, 765, 766, &end # # 50 PHE HD 50 PHE HB2 4.50 (# 2632:20 Preassigned) &rst ixpk= 2632, iat= -1, 791, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 795, 803, &end # # 50 PHE HE 50 PHE HB3 6.00 (# 2633:20 Unique) &rst ixpk= 2633, iat= -1, 792, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 797, 801, &end # # 50 PHE HD 50 PHE HB3 4.50 (# 2634:20 Preassigned) &rst ixpk= 2634, iat= -1, 792, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 795, 803, &end # # 9 LEU MDY 111 LEU HA 6.00 (# 2635:20 Unique) &rst ixpk= 2635, iat= -1,1779, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1= 124, 125, 126, 128, 129, 130, &end # # 85 THR MG2 0 AMB 20-1:2636 4.50 (# 2636:20 Single Ambig) &rst ixpk= 2636, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1385,1386,1387, igr2=1903,1367, &end # # 121 ASP HN 0 AMB 20-1:2637 3.50 (# 2637:20 Single Ambig) &rst ixpk= 2637, iat=1925, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1367,1903, &end # # 0 AMB 20-2:2638 0 AMB 20-1:2638 4.50 (# 2638:20 Double Ambig) &rst ixpk= 2638, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1401,1409,1374,1375, igr2=1367,1903, &end # # 0 AMB 20-2:2639 0 AMB 20-1:2639 4.50 (# 2639:20 Double Ambig) &rst ixpk= 2639, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 795, 803,2460,2464,2462,1948, igr2=1367,1903, &end # # 86 PHE HN 0 AMB 20-1:2640 4.50 (# 2640:20 Single Ambig) &rst ixpk= 2640, iat=1393, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1367,1903, &end # # 0 AMB 20-2:2642 14 ASP HA 6.00 (# 2642:20 Single Ambig) &rst ixpk= 2642, iat= -1, 211, r1= 0.00, r2= 1.80, r3= 9.08, r4= 9.83, igr1= 179, 180, 181, 183, 184, 185, 411, 412, 413,1821, 1822,1823, &end # # 15 GLY HA+ 14 ASP HA 4.50 (# 2643:20 Unique) &rst ixpk= 2643, iat= -1, 211, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 223, 224, &end # # 0 AMB 20-2:2644 14 ASP HA 6.00 (# 2644:20 Single Ambig) &rst ixpk= 2644, iat= -1, 211, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1= 772, 232, 233, &end # # 24 PHE HZ 14 ASP HA 6.00 (# 2645:20 Unique) &rst ixpk= 2645, iat= 358, 211, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 20-2:2646 20 GLN HA 4.50 (# 2646:20 Single Ambig) &rst ixpk= 2646, iat= -1, 290, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1= 335, 336, 338, 339, 312, &end # # 0 AMB 20-2:2647 0 AMB 20-1:2647 3.50 (# 2647:20 Double Ambig) &rst ixpk= 2647, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1693,1694,1603,1604,2517,2518,2517,2518,1696, igr2=1667,2493, &end # # 0 AMB 20-2:2648 0 AMB 20-1:2648 3.50 (# 2648:20 Double Ambig) &rst ixpk= 2648, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=1606,1607,1606,1607, 309, 310,2520,1697, igr2=1667, 290,2493, &end # # 159 ALA MB 157 LYS HA 3.50 (# 2649:20 Unique) &rst ixpk= 2649, iat= -1,2493, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2531,2532,2533, &end # # 0 AMB 20-2:2650 0 AMB 20-1:2650 3.50 (# 2650:20 Double Ambig) &rst ixpk= 2650, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=1171,1172,1173,1175,1176,1177, 616, 617, 618, 620, 621, 622, igr2=1164, 609, &end # # 0 AMB 20-2:2652 0 AMB 20-1:2652 3.50 (# 2652:20 Double Ambig) &rst ixpk= 2652, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1=1230,1231,1232,2631,2632, igr2=1164,2601, &end # # 48 VAL HA 49 GLN HA 6.00 (# 2653:20 Unique) &rst ixpk= 2653, iat= 756, 772, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 20-2:2655 68 ASP HA 6.00 (# 2655:20 Single Ambig) &rst ixpk= 2655, iat= -1,1097, r1= 0.00, r2= 1.80, r3= 7.85, r4= 8.60, igr1= 573, 574, 570, 571, 549, &end # # 0 AMB 20-2:2656 68 ASP HA 4.50 (# 2656:20 Single Ambig) &rst ixpk= 2656, iat= -1,1097, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1075,1054, &end # # 69 PRO HB2 68 ASP HA 6.00 (# 2657:20 Unique) &rst ixpk= 2657, iat=1114,1097, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 45 PHE HA 46 ALA HA 4.50 (# 2658:20 Unique) &rst ixpk= 2658, iat= 716, 736, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:2659 0 AMB 20-1:2659 4.50 (# 2659:20 Double Ambig) &rst ixpk= 2659, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1095, 959, igr2=1108,1109, 736, &end # # 0 AMB 20-2:2660 46 ALA HA 6.00 (# 2660:20 Single Ambig) &rst ixpk= 2660, iat= -1, 736, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1= 140, 141, 142,1148, &end # # 0 AMB 20-2:2661 0 AMB 20-1:2661 4.50 (# 2661:20 Double Ambig) &rst ixpk= 2661, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.14, r4= 8.89, igr1= 719,1075, 546, 939, 940, 154, 155, igr2= 736,1108,1109,1108,1109, &end # # 0 AMB 20-2:2662 0 AMB 20-1:2662 4.50 (# 2662:20 Double Ambig) &rst ixpk= 2662, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.84, r4= 8.59, igr1= 496, 919, 920,1657, igr2=1108,1109,1108,1109, 736,1690,1691, &end # # 47 ALA HA 46 ALA HA 6.00 (# 2663:20 Unique) &rst ixpk= 2663, iat= 746, 736, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 88 ALA MB 87 GLY HA+ 6.00 (# 2664:20 Unique) &rst ixpk= 2664, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1424,1425,1426, igr2=1415,1416, &end # # 90 ASN HD2- 87 GLY HA- 3.50 (# 2665:20 Unique) &rst ixpk= 2665, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1458,1459, igr2=1415,1416, &end # # 0 AMB 20-2:2666 0 AMB 20-1:2666 6.00 (# 2666:20 Double Ambig) &rst ixpk= 2666, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.52, r4=10.27, igr1= 853, 858,2972,2977, igr2=1415,1416,3035,3036, &end # # 54 TYR HB- 50 PHE HB2 4.50 (# 2668:20 Unique) &rst ixpk= 2668, iat= -1, 791, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 847, 848, &end # # 48 VAL HB 50 PHE HB2 6.00 (# 2669:20 Unique) &rst ixpk= 2669, iat= 758, 791, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 50 PHE HE 50 PHE HB2 6.00 (# 2673:20 Unique) &rst ixpk= 2673, iat= -1, 791, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 797, 801, &end # # 60 PHE HB+ 102 GLY HA- 6.00 (# 2676:20 Unique) &rst ixpk= 2676, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1= 951, 952, igr2=1650,1651, &end # # 138 ILE MG2 139 GLY HA+ 4.50 (# 2677:20 Unique) &rst ixpk= 2677, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2188,2189,2190, igr2=2203,2204, &end # # 7 VAL MG2 5 GLY HA- 6.00 (# 2678:20 Unique) &rst ixpk= 2678, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1= 97, 98, 99, igr2= 68, 69, &end # # 186 ILE MG2 5 GLY HA- 6.00 (# 2679:20 Unique) &rst ixpk= 2679, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=3005,3006,3007, igr2= 68, 69, &end # # 0 AMB 20-2:2680 0 AMB 20-1:2680 6.00 (# 2680:20 Double Ambig) &rst ixpk= 2680, iat= -1, -1, r1= 0.00, r2= 1.80, r3=10.46, r4=11.21, igr1= 51, 52,2215,2216,2644,2645,2647, igr2= 68, 69,2203,2204, &end # # 0 AMB 20-2:2681 0 AMB 20-1:2681 4.50 (# 2681:20 Double Ambig) &rst ixpk= 2681, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.02, r4= 8.77, igr1=2218,2219, 48, 49, 48, 49,2212,2213, igr2=2203,2204, 68, 69, &end # # 0 AMB 20-2:2682 0 AMB 20-1:2682 3.50 (# 2682:20 Double Ambig) &rst ixpk= 2682, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.24, r4= 6.99, igr1=2218,2219,1279,1288,1289,1290,2212,2213, igr2=2203,2204, 223, 224, &end # # 0 AMB 20-2:2683 139 GLY HA+ 4.50 (# 2683:20 Single Ambig) &rst ixpk= 2683, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1=2215,2216,2644,2645,2647, igr2=2203,2204, &end # # 101 LEU HN 102 GLY HA- 4.50 (# 2684:20 Unique) &rst ixpk= 2684, iat=1629, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1650,1651, &end # # 45 PHE HD 45 PHE HB2 4.50 (# 2686:20 Unique) &rst ixpk= 2686, iat= -1, 718, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 722, 730, &end # # 11 PHE HD 45 PHE HB2 4.50 (# 2687:20 Unique) &rst ixpk= 2687, iat= -1, 718, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 158, 166, &end # # 0 AMB 20-2:2688 45 PHE HB3 4.50 (# 2688:20 Single Ambig) &rst ixpk= 2688, iat= -1, 719, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 160, 164, 925, 929, 927, 162, &end # # 138 ILE MG2 139 GLY HA- 4.50 (# 2689:20 Unique) &rst ixpk= 2689, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2188,2189,2190, igr2=2203,2204, &end # # 7 VAL MG2 5 GLY HA+ 6.00 (# 2690:20 Unique) &rst ixpk= 2690, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1= 97, 98, 99, igr2= 68, 69, &end # # 103 ALA MB 102 GLY HA- 6.00 (# 2691:20 Unique) &rst ixpk= 2691, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1659,1660,1661, igr2=1650,1651, &end # # 0 AMB 20-2:2692 102 GLY HA+ 3.50 (# 2692:20 Single Ambig) &rst ixpk= 2692, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 951, 952, 951, 952, igr2=1650,1651, &end # # 45 PHE HD 45 PHE HB3 4.50 (# 2694:20 Unique) &rst ixpk= 2694, iat= -1, 719, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 722, 730, &end # # 45 PHE HD 45 PHE HB3 3.50 (# 2695:20 Unique) &rst ixpk= 2695, iat= -1, 719, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 722, 730, &end # # 0 AMB 20-2:2696 45 PHE HB2 4.50 (# 2696:20 Single Ambig) &rst ixpk= 2696, iat= -1, 718, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 925, 929, 998,1007, 160, 164, &end # # 0 AMB 20-2:2697 45 PHE HB3 3.50 (# 2697:20 Single Ambig) &rst ixpk= 2697, iat= -1, 719, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 925, 929, 158, 166, 998,1007, &end # # 11 PHE HD 45 PHE HB3 4.50 (# 2698:20 Unique) &rst ixpk= 2698, iat= -1, 719, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 158, 166, &end # # 0 AMB 20-2:2699 0 AMB 20-1:2699 3.50 (# 2699:20 Double Ambig) &rst ixpk= 2699, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1855,1361, igr2= 213, 214, 213, 214, &end # # 0 AMB 20-2:2700 0 AMB 20-1:2700 3.50 (# 2700:20 Double Ambig) &rst ixpk= 2700, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1855,1361, igr2= 213, 214, 213, 214, &end # # 50 PHE HE 0 AMB 20-1:2701 4.50 (# 2701:20 Single Ambig) &rst ixpk= 2701, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 797, 801, igr2= 213, 214, 213, 214, &end # # 0 AMB 20-2:2702 0 AMB 20-1:2702 4.50 (# 2702:20 Double Ambig) &rst ixpk= 2702, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 797, 801, 799, igr2= 213, 214, 213, 214, &end # # 116 ASP HN 0 AMB 20-1:2703 4.50 (# 2703:20 Single Ambig) &rst ixpk= 2703, iat=1867, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr2= 213, 214, 213, 214, &end # # 0 AMB 20-2:2704 166 LEU QB 3.50 (# 2704:20 Single Ambig) &rst ixpk= 2704, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2184,2158, igr2=2644,2645, &end # # 0 AMB 20-2:2705 166 LEU QB 4.50 (# 2705:20 Single Ambig) &rst ixpk= 2705, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2671,2720, igr2=2644,2645, &end # # 78 HIS HD2 15 GLY HA- 4.50 (# 2706:20 Unique) &rst ixpk= 2706, iat=1271, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 223, 224, &end # # 0 AMB 20-2:2707 0 AMB 20-1:2707 3.50 (# 2707:20 Double Ambig) &rst ixpk= 2707, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1= 358, 197, 205,2671, igr2= 223, 224,2203,2204, &end # # 0 AMB 20-2:2708 15 GLY HA- 3.50 (# 2708:20 Single Ambig) &rst ixpk= 2708, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 356, 360, 358, igr2= 223, 224, &end # # 138 ILE MG2 166 LEU QB 3.50 (# 2709:20 Unique) &rst ixpk= 2709, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2188,2189,2190, igr2=2644,2645, &end # # 9 LEU MDY 9 LEU HB2 4.50 (# 2710:20 Unique) &rst ixpk= 2710, iat= -1, 119, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 124, 125, 126, 128, 129, 130, &end # # 9 LEU MDX 9 LEU HB2 3.50 (# 2711:20 Unique) &rst ixpk= 2711, iat= -1, 119, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 124, 125, 126, 128, 129, 130, &end # # 7 VAL MG1 9 LEU HB2 3.50 (# 2712:20 Unique) &rst ixpk= 2712, iat= -1, 119, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 93, 94, 95, &end # # 9 LEU MDY 9 LEU HB3 3.50 (# 2713:20 Unique) &rst ixpk= 2713, iat= -1, 120, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 124, 125, 126, 128, 129, 130, &end # # 0 AMB 20-2:2715 9 LEU HB2 3.50 (# 2715:20 Single Ambig) &rst ixpk= 2715, iat= -1, 119, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 724, 728, 726, 162, 709, 710, 160, 164, &end # # 43 TYR HD 9 LEU HB2 3.50 (# 2716:20 Unique) &rst ixpk= 2716, iat= -1, 119, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 684, 693, &end # # 166 LEU MDY 166 LEU QB 3.50 (# 2717:20 Unique) &rst ixpk= 2717, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2649,2650,2651,2653,2654,2655, igr2=2644,2645, &end # # 0 AMB 20-2:2718 166 LEU QB 3.50 (# 2718:20 Single Ambig) &rst ixpk= 2718, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2162,2163,2164,2649,2650,2651,2653,2654,2655, igr2=2644,2645, &end # # 138 ILE MD1 166 LEU QB 4.50 (# 2719:20 Unique) &rst ixpk= 2719, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2195,2196,2197, igr2=2644,2645, &end # # 171 LYS HB+ 166 LEU QB 4.50 (# 2720:20 Unique) &rst ixpk= 2720, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2724,2725, igr2=2644,2645, &end # # 7 VAL MG1 9 LEU HB3 4.50 (# 2721:20 Unique) &rst ixpk= 2721, iat= -1, 120, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 93, 94, 95, &end # # 9 LEU HG 9 LEU HB2 3.50 (# 2722:20 Unique) &rst ixpk= 2722, iat= 122, 119, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 138 ILE HG1- 166 LEU QB 6.00 (# 2723:20 Unique) &rst ixpk= 2723, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1=2192,2193, igr2=2644,2645, &end # # 9 LEU MDX 9 LEU HB3 3.50 (# 2724:20 Unique) &rst ixpk= 2724, iat= -1, 120, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 124, 125, 126, 128, 129, 130, &end # # 9 LEU HG 9 LEU HB3 3.50 (# 2725:20 Unique) &rst ixpk= 2725, iat= 122, 120, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:2726 166 LEU QB 4.50 (# 2726:20 Single Ambig) &rst ixpk= 2726, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2160,2802, igr2=2644,2645, &end # # 0 AMB 20-2:2727 166 LEU QB 3.50 (# 2727:20 Single Ambig) &rst ixpk= 2727, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1=2724,2725,2603,2604,2603,2604,2727,2728, igr2=2644,2645, &end # # 139 GLY HN 166 LEU QB 6.00 (# 2728:20 Unique) &rst ixpk= 2728, iat=2201, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2=2644,2645, &end # # 19 LEU MDX 15 GLY HA+ 3.50 (# 2729:20 Unique) &rst ixpk= 2729, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 278, 279, 280, 282, 283, 284, igr2= 223, 224, &end # # 0 AMB 20-2:2730 15 GLY HA+ 4.50 (# 2730:20 Single Ambig) &rst ixpk= 2730, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 273, 274,1279,1288,1289,1290, igr2= 223, 224, &end # # 14 ASP HA 15 GLY HA+ 6.00 (# 2731:20 Unique) &rst ixpk= 2731, iat= 211, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2= 223, 224, &end # # 0 AMB 20-2:2732 15 GLY HA+ 3.50 (# 2732:20 Single Ambig) &rst ixpk= 2732, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 356, 360, 358, igr2= 223, 224, &end # # 78 HIS HD2 15 GLY HA+ 4.50 (# 2733:20 Unique) &rst ixpk= 2733, iat=1271, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 223, 224, &end # # 115 THR HB 0 AMB 20-1:2734 3.50 (# 2734:20 Single Ambig) &rst ixpk= 2734, iat=1857, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr2= 213, 214, 213, 214, &end # # 151 LEU MDX 137 GLY HA+ 3.50 (# 2735:20 Unique) &rst ixpk= 2735, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2401,2402,2403,2405,2406,2407, igr2=2177,2178, &end # # 0 AMB 20-2:2736 137 GLY HA+ 4.50 (# 2736:20 Single Ambig) &rst ixpk= 2736, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1=2401,2402,2403,2405,2406,2407,2150,2151,2152, igr2=2177,2178, &end # # 0 AMB 20-2:2737 137 GLY HA+ 3.50 (# 2737:20 Single Ambig) &rst ixpk= 2737, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1=2634,2635,2636,2192,2193, igr2=2177,2178, &end # # 0 AMB 20-2:2738 137 GLY HA+ 3.50 (# 2738:20 Single Ambig) &rst ixpk= 2738, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1=1859,1860,1861,2192,2193, igr2=2177,2178, &end # # 0 AMB 20-2:2739 116 ASP HB3 3.50 (# 2739:20 Single Ambig) &rst ixpk= 2739, iat= -1,1872, r1= 0.00, r2= 1.80, r3= 4.84, r4= 5.59, igr1=2186, 278, 279, 280, 282, 283, 284, &end # # 0 AMB 20-2:2740 59 ASP HB+ 3.50 (# 2740:20 Single Ambig) &rst ixpk= 2740, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 892, 893, 894,1638,1639,1640,1642,1643,1644, igr2= 939, 940, &end # # 0 AMB 20-2:2741 59 ASP HB- 3.50 (# 2741:20 Single Ambig) &rst ixpk= 2741, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 892, 893, 894,1638,1639,1640,1642,1643,1644, igr2= 939, 940, &end # # 151 LEU MDX 137 GLY HA- 3.50 (# 2742:20 Unique) &rst ixpk= 2742, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2401,2402,2403,2405,2406,2407, igr2=2177,2178, &end # # 0 AMB 20-2:2743 137 GLY HA- 3.50 (# 2743:20 Single Ambig) &rst ixpk= 2743, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1=2634,2635,2636,2192,2193, igr2=2177,2178, &end # # 0 AMB 20-2:2744 137 GLY HA- 4.50 (# 2744:20 Single Ambig) &rst ixpk= 2744, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2627,2628,2629,2589,2590,2591, igr2=2177,2178, &end # # 136 ILE MG2 137 GLY HA- 4.50 (# 2745:20 Unique) &rst ixpk= 2745, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2162,2163,2164, igr2=2177,2178, &end # # 0 AMB 20-2:2746 137 GLY HA- 4.50 (# 2746:20 Single Ambig) &rst ixpk= 2746, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1=2401,2402,2403,2405,2406,2407,2150,2151,2152, igr2=2177,2178, &end # # 0 AMB 20-2:2747 137 GLY HA- 3.50 (# 2747:20 Single Ambig) &rst ixpk= 2747, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1=1859,1860,1861,2192,2193, igr2=2177,2178, &end # # 138 ILE HB 116 ASP HB2 3.50 (# 2748:20 Unique) &rst ixpk= 2748, iat=2186,1871, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 46 ALA MB 59 ASP HB- 4.50 (# 2749:20 Unique) &rst ixpk= 2749, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 738, 739, 740, igr2= 939, 940, &end # # 19 LEU MDY 19 LEU HB+ 3.50 (# 2750:20 Unique) &rst ixpk= 2750, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 278, 279, 280, 282, 283, 284, igr2= 273, 274, &end # # 19 LEU MDX 19 LEU HB+ 3.50 (# 2751:20 Unique) &rst ixpk= 2751, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 278, 279, 280, 282, 283, 284, igr2= 273, 274, &end # # 19 LEU MDY 19 LEU HB- 3.50 (# 2752:20 Unique) &rst ixpk= 2752, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 278, 279, 280, 282, 283, 284, igr2= 273, 274, &end # # 19 LEU MDX 19 LEU HB- 3.50 (# 2753:20 Unique) &rst ixpk= 2753, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 278, 279, 280, 282, 283, 284, igr2= 273, 274, &end # # 19 LEU HG 19 LEU HB- 4.50 (# 2754:20 Unique) &rst ixpk= 2754, iat= 276, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 273, 274, &end # # 19 LEU HG 19 LEU HB+ 3.50 (# 2755:20 Unique) &rst ixpk= 2755, iat= 276, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 273, 274, &end # # 24 PHE HN 19 LEU HB- 4.50 (# 2756:20 Unique) &rst ixpk= 2756, iat= 346, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 273, 274, &end # # 20 GLN HE2+ 19 LEU HB- 6.00 (# 2757:20 Unique) &rst ixpk= 2757, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1= 300, 301, igr2= 273, 274, &end # # 0 AMB 20-2:2758 81 LEU HB2 3.50 (# 2758:20 Single Ambig) &rst ixpk= 2758, iat= -1,1317, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1322,1323,1324,1326,1327,1328,1322,1323,1324,1326, 1327,1328, &end # # 175 LEU MDY 175 LEU HB3 3.50 (# 2759:20 Unique) &rst ixpk= 2759, iat= -1,2800, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2804,2805,2806,2808,2809,2810, &end # # 175 LEU MDX 175 LEU HB3 3.50 (# 2760:20 Unique) &rst ixpk= 2760, iat= -1,2800, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2804,2805,2806,2808,2809,2810, &end # # 0 AMB 20-2:2761 81 LEU HB3 3.50 (# 2761:20 Single Ambig) &rst ixpk= 2761, iat= -1,1318, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1322,1323,1324,1326,1327,1328,1322,1323,1324,1326, 1327,1328,1341,1342,1343,1345,1346,1347, &end # # 0 AMB 20-2:2762 175 LEU HB2 3.50 (# 2762:20 Single Ambig) &rst ixpk= 2762, iat= -1,2799, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=2804,2805,2806,2808,2809,2810,2166,2167, &end # # 175 LEU MDX 175 LEU HB2 3.50 (# 2763:20 Unique) &rst ixpk= 2763, iat= -1,2799, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2804,2805,2806,2808,2809,2810, &end # # 0 AMB 20-2:2764 175 LEU HB2 3.50 (# 2764:20 Single Ambig) &rst ixpk= 2764, iat= -1,2799, r1= 0.00, r2= 1.80, r3= 4.58, r4= 5.33, igr1=2802,2724,2725,2603,2604, &end # # 169 PHE HD 116 ASP HB2 6.00 (# 2765:20 Unique) &rst ixpk= 2765, iat= -1,1871, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2693,2701, &end # # 169 PHE HD 116 ASP HB3 6.00 (# 2766:20 Unique) &rst ixpk= 2766, iat= -1,1872, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2693,2701, &end # # 0 AMB 20-2:2767 116 ASP HB2 4.50 (# 2767:20 Single Ambig) &rst ixpk= 2767, iat= -1,1871, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2697,2695,2699, &end # # 95 GLU HA 98 ARG HD+ 3.50 (# 2768:20 Unique) &rst ixpk= 2768, iat=1526, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1585,1586, &end # # 98 ARG HE 98 ARG HD+ 4.50 (# 2770:20 Unique) &rst ixpk= 2770, iat=1588, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1585,1586, &end # # 98 ARG HN 0 AMB 20-1:2771 6.00 (# 2771:20 Single Ambig) &rst ixpk= 2771, iat=1575, -1, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr2=1585,1586, 939, 940, &end # # 98 ARG HE 98 ARG HD- 4.50 (# 2772:20 Unique) &rst ixpk= 2772, iat=1588, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1585,1586, &end # # 98 ARG HA 98 ARG HD- 6.00 (# 2774:20 Unique) &rst ixpk= 2774, iat=1577, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2=1585,1586, &end # # 95 GLU HA 98 ARG HD- 3.50 (# 2775:20 Unique) &rst ixpk= 2775, iat=1526, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1585,1586, &end # # 98 ARG HB+ 98 ARG HD- 3.50 (# 2776:20 Unique) &rst ixpk= 2776, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1579,1580, igr2=1585,1586, &end # # 98 ARG HB+ 98 ARG HD+ 4.50 (# 2777:20 Unique) &rst ixpk= 2777, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1579,1580, igr2=1585,1586, &end # # 0 AMB 20-2:2778 98 ARG HD+ 4.50 (# 2778:20 Single Ambig) &rst ixpk= 2778, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1636,1529, igr2=1585,1586, &end # # 0 AMB 20-2:2779 98 ARG HD+ 3.50 (# 2779:20 Single Ambig) &rst ixpk= 2779, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1579,1580,1582,1583,1582,1583, igr2=1585,1586, &end # # 101 LEU MDX 98 ARG HD+ 3.50 (# 2780:20 Unique) &rst ixpk= 2780, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1638,1639,1640,1642,1643,1644, igr2=1585,1586, &end # # 0 AMB 20-2:2781 11 PHE QB 3.50 (# 2781:20 Single Ambig) &rst ixpk= 2781, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 748, 749, 750,1847,1848,1849, igr2= 154, 155, &end # # 101 LEU MDX 98 ARG HD- 3.50 (# 2782:20 Unique) &rst ixpk= 2782, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1638,1639,1640,1642,1643,1644, igr2=1585,1586, &end # # 0 AMB 20-2:2784 98 ARG HD- 3.50 (# 2784:20 Single Ambig) &rst ixpk= 2784, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1579,1580,1582,1583,1582,1583, igr2=1585,1586, &end # # 27 ILE MG2 13 PHE HB+ 3.50 (# 2785:20 Unique) &rst ixpk= 2785, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 411, 412, 413, igr2= 193, 194, &end # # 0 AMB 20-2:2786 0 AMB 20-1:2786 2.70 (# 2786:20 Double Ambig) &rst ixpk= 2786, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.60, r4= 6.35, igr1=2724,2725,1240,1241,1077,1078,2771,2772, 774, 775, igr2=2733,2734, 877, 878,1086,1087,2774,2775, &end # # 0 AMB 20-2:2787 0 AMB 20-1:2787 2.70 (# 2787:20 Double Ambig) &rst ixpk= 2787, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.70, r4= 5.45, igr1= 869,1083,1084, 874, 875,1246,1247, igr2= 877, 878,1086,1087, &end # # 0 AMB 20-2:2788 0 AMB 20-1:2788 2.70 (# 2788:20 Double Ambig) &rst ixpk= 2788, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.92, r4= 8.67, igr1=2603,2604,2218,2219,1246,1247,2609,2610, 390, 391, 2308,2309, 869, 54, 55,2501,2502,2030,2031, 874, 875,2768,2769, 393, 394,2727,2728,2727,2728, igr2=2612,2613,2221,2222,1249,1250, 396, 397,2311,2312, 877, 878, 57, 58,2504,2505,2033,2034,2774,2775, 2733,2734, &end # # 0 AMB 20-2:2790 0 AMB 20-1:2790 3.50 (# 2790:20 Double Ambig) &rst ixpk= 2790, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1= 501, 502,1034,1035, igr2= 507, 508,1040,1041, &end # # 0 AMB 20-2:2791 36 LYS HE+ 3.50 (# 2791:20 Single Ambig) &rst ixpk= 2791, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1111,1112, 567, 568, igr2= 576, 577, &end # # 0 AMB 20-2:2792 0 AMB 20-1:2792 3.50 (# 2792:20 Double Ambig) &rst ixpk= 2792, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.54, r4= 8.29, igr1=2903,2904,2925,2926,1111,1112,1185,1186, 567, 568, igr2=2912,2913,2934,2935, 576, 577,1194,1195, 598, 599, &end # # 0 AMB 20-2:2794 0 AMB 20-1:2794 2.70 (# 2794:20 Double Ambig) &rst ixpk= 2794, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.91, r4= 7.66, igr1= 48, 49, 48, 49,2302,2303, 387, 388, 387, 388, 1240,1241,2603,2604,2603,2604,2218,2219,2212,2213, igr2= 57, 58,2311,2312, 396, 397,1249,1250,2612,2613, 2221,2222, 877, 878, &end # # 0 AMB 20-2:2795 0 AMB 20-1:2795 3.50 (# 2795:20 Double Ambig) &rst ixpk= 2795, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.80, r4= 7.55, igr1= 411, 412, 413,2751,2752,2753,2755,2756,2757, igr2= 193, 194, 193, 194, 396, 397, &end # # 0 AMB 20-2:2796 0 AMB 20-1:2796 3.50 (# 2796:20 Double Ambig) &rst ixpk= 2796, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 871, 872,1080,1081,1806,1807, igr2= 877, 878,1086,1087,2120, &end # # 0 AMB 20-2:2797 67 LYS QE 3.50 (# 2797:20 Single Ambig) &rst ixpk= 2797, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1=1080,1081,1017,1018,1019, igr2=1086,1087, &end # # 0 AMB 20-2:2798 171 LYS QE 4.50 (# 2798:20 Single Ambig) &rst ixpk= 2798, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=2724,2725,2709,2710, igr2=2733,2734, &end # # 0 AMB 20-2:2800 0 AMB 20-1:2800 3.50 (# 2800:20 Double Ambig) &rst ixpk= 2800, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.85, r4= 7.60, igr1=2709,2710, 338, 339,2852,2853, 409, igr2= 396, 397,2612,2613, 193, 194, 193, 194, &end # # 0 AMB 20-2:2801 0 AMB 20-1:2801 3.50 (# 2801:20 Double Ambig) &rst ixpk= 2801, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1838, 338, 339, 335, 336, igr2= 193, 194, 193, 194, 396, 397, &end # # 0 AMB 20-2:2802 0 AMB 20-1:2802 3.50 (# 2802:20 Double Ambig) &rst ixpk= 2802, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.47, r4= 7.22, igr1= 573, 574,2931,2932, 501, 502, 570, 571, 504, 505, igr2= 576, 577,2934,2935, &end # # 0 AMB 20-2:2803 0 AMB 20-1:2803 3.50 (# 2803:20 Double Ambig) &rst ixpk= 2803, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.22, r4= 8.97, igr1= 390, 391,2027,2028,2606,2607,2215,2216,2305,2306, 1243,1244, igr2= 396, 397,2033,2034,2612,2613,2221,2222,2311,2312, 1249,1250, 877, 878, &end # # 0 AMB 20-2:2804 0 AMB 20-1:2804 3.50 (# 2804:20 Double Ambig) &rst ixpk= 2804, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.77, r4= 6.52, igr1= 871, 872,2677,2678,2679, igr2= 877, 878,2221,2222, &end # # 65 LYS HG- 65 LYS HE+ 3.50 (# 2806:20 Unique) &rst ixpk= 2806, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1034,1035, igr2=1040,1041, &end # # 65 LYS HG- 65 LYS HE- 4.50 (# 2807:20 Unique) &rst ixpk= 2807, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1034,1035, igr2=1040,1041, &end # # 0 AMB 20-2:2808 0 AMB 20-1:2808 3.50 (# 2808:20 Double Ambig) &rst ixpk= 2808, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=1031,1032,1037,1038, 570, 571, igr2=1040,1041, 507, 508, &end # # 0 AMB 20-2:2810 32 LYS QE 3.50 (# 2810:20 Single Ambig) &rst ixpk= 2810, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1= 498, 499, 504, 505, 570, 571, 501, 502, igr2= 507, 508, &end # # 0 AMB 20-2:2811 0 AMB 20-1:2811 3.50 (# 2811:20 Double Ambig) &rst ixpk= 2811, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 498, 499,2724,2725, 567, 568, igr2= 507, 508,2788, &end # # 101 LEU MDX 101 LEU HB3 3.50 (# 2812:20 Unique) &rst ixpk= 2812, iat= -1,1634, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1638,1639,1640,1642,1643,1644, &end # # 101 LEU HG 101 LEU HB3 4.50 (# 2813:20 Unique) &rst ixpk= 2813, iat=1636,1634, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:2816 0 AMB 20-1:2816 3.50 (# 2816:20 Double Ambig) &rst ixpk= 2816, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=2906,2907, 501, 502,1188,1189, igr2=2912,2913, 576, 577,1194,1195, &end # # 109 LYS QD 109 LYS QE 2.70 (# 2817:20 Unique) &rst ixpk= 2817, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.40, r4= 4.15, igr1=1749,1750, igr2=1752,1753, &end # # 109 LYS HB3 109 LYS QE 3.50 (# 2818:20 Unique) &rst ixpk= 2818, iat=1744, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1752,1753, &end # # 153 LYS HG- 153 LYS HE+ 3.50 (# 2819:20 Preassigned) &rst ixpk= 2819, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2435,2436, igr2=2441,2442, &end # # 153 LYS HG- 153 LYS HE- 3.50 (# 2820:20 Unique) &rst ixpk= 2820, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2435,2436, igr2=2441,2442, &end # # 0 AMB 20-2:2821 0 AMB 20-1:2821 3.50 (# 2821:20 Double Ambig) &rst ixpk= 2821, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1152,1153,1154,1156,1157,1158,2751,2752,2753,2755, 2756,2757, igr2= 983, 396, 397, &end # # 0 AMB 20-2:2822 0 AMB 20-1:2822 2.70 (# 2822:20 Double Ambig) &rst ixpk= 2822, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.15, r4= 6.90, igr1=2909,2910,1191,1192,2931,2932, 501, 502,2928,2929, 570, 571, 504, 505, igr2=2912,2913,1194,1195,2934,2935, 576, 577, 576, 577, &end # # 0 AMB 20-2:2823 0 AMB 20-1:2823 3.50 (# 2823:20 Double Ambig) &rst ixpk= 2823, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.27, r4= 8.02, igr1=2903,2904,1185,1186,2928,2929, 570, 571, igr2=2912,2913,1194,1195,2934,2935, 576, 577, 576, 577, &end # # 0 AMB 20-2:2824 36 LYS HE+ 3.50 (# 2824:20 Single Ambig) &rst ixpk= 2824, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 573, 574, 570, 571, 504, 505, igr2= 576, 577, &end # # 0 AMB 20-2:2825 0 AMB 20-1:2825 3.50 (# 2825:20 Double Ambig) &rst ixpk= 2825, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 595, 596,2906,2907,1188,1189, igr2= 598, 599,2912,2913,1194,1195, &end # # 0 AMB 20-2:2826 65 LYS HE- 3.50 (# 2826:20 Single Ambig) &rst ixpk= 2826, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1031,1032,1037,1038, igr2=1040,1041, &end # # 172 LEU MDY 172 LEU HB+ 3.50 (# 2827:20 Unique) &rst ixpk= 2827, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2751,2752,2753,2755,2756,2757, igr2=2746,2747, &end # # 0 AMB 20-2:2828 0 AMB 20-1:2828 2.70 (# 2828:20 Double Ambig) &rst ixpk= 2828, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.52, r4= 5.27, igr1=1638,1639,1640,1642,1643,1644,1844,1845,1847,1848, 1849, igr2=1633,1838, &end # # 0 AMB 20-2:2829 114 ILE HB 2.70 (# 2829:20 Single Ambig) &rst ixpk= 2829, iat= -1,1838, r1= 0.00, r2= 1.80, r3= 3.64, r4= 4.39, igr1= 411, 412, 413,2169,2170,2171, &end # # 101 LEU HG 101 LEU HB2 2.70 (# 2830:20 Unique) &rst ixpk= 2830, iat=1636,1633, r1= 0.00, r2= 1.80, r3= 2.70, r4= 3.45, &end # # 172 LEU MDX 172 LEU HB+ 2.70 (# 2831:20 Unique) &rst ixpk= 2831, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.09, r4= 4.84, igr1=2751,2752,2753,2755,2756,2757, igr2=2746,2747, &end # # 0 AMB 20-2:2832 73 LEU HB2 3.50 (# 2832:20 Single Ambig) &rst ixpk= 2832, iat= -1,1166, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1171,1172,1173,1175,1176,1177,1188,1189, &end # # 0 AMB 20-2:2833 0 AMB 20-1:2833 3.50 (# 2833:20 Double Ambig) &rst ixpk= 2833, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.60, r4= 8.35, igr1=2872,2873,2874,2876,2877,2878,2872,2873,2874,2876, 2877,2878,2956,2957,2958,1171,1172,1173,1175,1176, 1177, igr2=2867,2868,2867,2868,1167, &end # # 0 AMB 20-2:2834 179 LEU HB- 3.50 (# 2834:20 Single Ambig) &rst ixpk= 2834, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=2872,2873,2874,2876,2877,2878,2872,2873,2874,2876, 2877,2878,2956,2957,2958, igr2=2867,2868, &end # # 172 LEU MDY 172 LEU HB- 3.50 (# 2835:20 Unique) &rst ixpk= 2835, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2751,2752,2753,2755,2756,2757, igr2=2746,2747, &end # # 57 GLU HG+ 73 LEU HB3 6.00 (# 2837:20 Unique) &rst ixpk= 2837, iat= -1,1167, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 907, 908, &end # # 72 LEU MDX 72 LEU HB2 3.50 (# 2840:20 Unique) &rst ixpk= 2840, iat= -1,1147, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1152,1153,1154,1156,1157,1158, &end # # 0 AMB 20-2:2841 72 LEU HB2 3.50 (# 2841:20 Single Ambig) &rst ixpk= 2841, iat= -1,1147, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1152,1153,1154,1156,1157,1158,1171,1172,1173,1175, 1176,1177, &end # # 0 AMB 20-2:2842 11 PHE QB 3.50 (# 2842:20 Single Ambig) &rst ixpk= 2842, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.86, r4= 6.61, igr1= 479, 480, 124, 125, 126, 128, 129, 130, 140, 141, 142, igr2= 154, 155, &end # # 31 MET HG- 11 PHE QB 3.50 (# 2843:20 Unique) &rst ixpk= 2843, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 482, 483, igr2= 154, 155, &end # # 172 LEU HA 175 LEU HB2 3.50 (# 2844:20 Unique) &rst ixpk= 2844, iat=2744,2799, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 172 LEU HA 175 LEU HB3 6.00 (# 2845:20 Unique) &rst ixpk= 2845, iat=2744,2800, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 20-2:2847 0 AMB 20-1:2847 3.50 (# 2847:20 Double Ambig) &rst ixpk= 2847, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 197, 205,1216, igr2= 193, 194, 193, 194, 877, 878, &end # # 13 PHE HD 0 AMB 20-1:2848 3.50 (# 2848:20 Single Ambig) &rst ixpk= 2848, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 197, 205, igr2= 193, 194, 193, 194, &end # # 0 AMB 20-2:2849 0 AMB 20-1:2849 3.50 (# 2849:20 Double Ambig) &rst ixpk= 2849, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1= 197, 205, 331,2470, igr2= 193, 194, 396, 397,2504,2505, &end # # 0 AMB 20-2:2850 0 AMB 20-1:2850 3.50 (# 2850:20 Double Ambig) &rst ixpk= 2850, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 197, 205,1216, igr2= 193, 194,1249,1250, 877, 878, &end # # 11 PHE HD 11 PHE QB 3.50 (# 2851:20 Unique) &rst ixpk= 2851, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 158, 166, igr2= 154, 155, &end # # 71 ALA HN 68 ASP QB 3.50 (# 2852:20 Unique) &rst ixpk= 2852, iat=1133, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1099,1100, &end # # 0 AMB 20-2:2853 0 AMB 20-1:2853 3.50 (# 2853:20 Double Ambig) &rst ixpk= 2853, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=1143, 494,1121, 528,1068, 455, igr2=1099,1100, 507, 508, &end # # 0 AMB 20-2:2854 0 AMB 20-1:2854 4.50 (# 2854:20 Double Ambig) &rst ixpk= 2854, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.14, r4= 7.89, igr1= 637, 770,1073, 864, igr2=1086,1087, 877, 878, &end # # 11 PHE HD 11 PHE QB 3.50 (# 2855:20 Unique) &rst ixpk= 2855, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 158, 166, igr2= 154, 155, &end # # 47 ALA HA 11 PHE QB 3.50 (# 2856:20 Unique) &rst ixpk= 2856, iat= 746, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 154, 155, &end # # 123 GLY HA- 124 ASN HB+ 6.00 (# 2857:20 Unique) &rst ixpk= 2857, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1=1950,1951, igr2=1959,1960, &end # # 72 LEU MDY 62 ASP HB2 3.50 (# 2858:20 Unique) &rst ixpk= 2858, iat= -1, 982, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1152,1153,1154,1156,1157,1158, &end # # 0 AMB 20-2:2859 62 ASP HB2 6.00 (# 2859:20 Single Ambig) &rst ixpk= 2859, iat= -1, 982, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1031,1032,1150, &end # # 0 AMB 20-2:2860 62 ASP HB2 4.50 (# 2860:20 Single Ambig) &rst ixpk= 2860, iat= -1, 982, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 917, 937, &end # # 59 ASP HN 62 ASP HB2 4.50 (# 2861:20 Unique) &rst ixpk= 2861, iat= 935, 982, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 58 PHE HB- 62 ASP HB2 3.50 (# 2862:20 Unique) &rst ixpk= 2862, iat= -1, 982, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 919, 920, &end # # 138 ILE MG2 138 ILE HB 3.50 (# 2863:20 Unique) &rst ixpk= 2863, iat= -1,2186, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2188,2189,2190, &end # # 72 LEU MDX 72 LEU HB3 3.50 (# 2864:20 Unique) &rst ixpk= 2864, iat= -1,1148, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1152,1153,1154,1156,1157,1158, &end # # 0 AMB 20-2:2865 72 LEU HB3 3.50 (# 2865:20 Single Ambig) &rst ixpk= 2865, iat= -1,1148, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1152,1153,1154,1156,1157,1158,1171,1172,1173,1175, 1176,1177, &end # # 72 LEU HG 72 LEU HB2 3.50 (# 2867:20 Unique) &rst ixpk= 2867, iat=1150,1147, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:2868 138 ILE HB 3.50 (# 2868:20 Single Ambig) &rst ixpk= 2868, iat= -1,2186, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2192,2193,2215,2216, &end # # 0 AMB 20-2:2869 172 LEU HB- 4.50 (# 2869:20 Single Ambig) &rst ixpk= 2869, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 447, 448, 447, 448, igr2=2746,2747, &end # # 29 ASP HB- 172 LEU HB- 4.50 (# 2870:20 Unique) &rst ixpk= 2870, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 447, 448, igr2=2746,2747, &end # # 59 ASP HN 62 ASP HB3 3.50 (# 2871:20 Unique) &rst ixpk= 2871, iat= 935, 983, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 116 ASP HA 138 ILE HB 6.00 (# 2872:20 Unique) &rst ixpk= 2872, iat=1869,2186, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 138 ILE MD1 138 ILE HB 3.50 (# 2873:20 Unique) &rst ixpk= 2873, iat= -1,2186, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2195,2196,2197, &end # # 138 ILE HG1- 138 ILE HB 3.50 (# 2874:20 Unique) &rst ixpk= 2874, iat= -1,2186, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2192,2193, &end # # 151 LEU MDX 151 LEU HB2 3.50 (# 2875:20 Unique) &rst ixpk= 2875, iat= -1,2396, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2401,2402,2403,2405,2406,2407, &end # # 0 AMB 20-2:2876 151 LEU HB2 3.50 (# 2876:20 Single Ambig) &rst ixpk= 2876, iat= -1,2396, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2589,2590,2591,2593,2594,2595, &end # # 151 LEU HG 151 LEU HB2 3.50 (# 2877:20 Unique) &rst ixpk= 2877, iat=2399,2396, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:2878 0 AMB 20-1:2878 4.50 (# 2878:20 Double Ambig) &rst ixpk= 2878, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2143,2144,2145,1230,1231,1232, igr2=2397,1167, &end # # 0 AMB 20-2:2879 0 AMB 20-1:2879 3.50 (# 2879:20 Double Ambig) &rst ixpk= 2879, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=2401,2402,2403,2405,2406,2407,1171,1172,1173,1175, 1176,1177,2150,2151,2152, igr2=2397,1167, &end # # 0 AMB 20-2:2880 0 AMB 20-1:2880 3.50 (# 2880:20 Double Ambig) &rst ixpk= 2880, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=2401,2402,2403,2405,2406,2407, 433, 434, 435, 437, 438, 439, igr2=2397,1167, &end # # 172 LEU HG 172 LEU HB+ 2.70 (# 2881:20 Unique) &rst ixpk= 2881, iat=2749, -1, r1= 0.00, r2= 1.80, r3= 3.03, r4= 3.78, igr2=2746,2747, &end # # 28 LEU MDY 28 LEU HB+ 3.50 (# 2882:20 Unique) &rst ixpk= 2882, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 433, 434, 435, 437, 438, 439, igr2= 428, 429, &end # # 28 LEU MDX 28 LEU HB+ 3.50 (# 2883:20 Unique) &rst ixpk= 2883, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 433, 434, 435, 437, 438, 439, igr2= 428, 429, &end # # 28 LEU MDY 28 LEU HB- 4.50 (# 2884:20 Unique) &rst ixpk= 2884, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 433, 434, 435, 437, 438, 439, igr2= 428, 429, &end # # 28 LEU HG 28 LEU HB- 3.50 (# 2885:20 Unique) &rst ixpk= 2885, iat= 431, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 428, 429, &end # # 135 ILE HG1- 135 ILE HB 3.50 (# 2888:20 Unique) &rst ixpk= 2888, iat= -1,2141, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2147,2148, &end # # 0 AMB 20-2:2889 0 AMB 20-1:2889 3.50 (# 2889:20 Double Ambig) &rst ixpk= 2889, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 431,2143,2144,2145, igr2= 428, 429,2141, &end # # 0 AMB 20-2:2890 28 LEU HB- 6.00 (# 2890:20 Single Ambig) &rst ixpk= 2890, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.49, r4= 9.24, igr1= 447, 448, 447, 448, igr2= 428, 429, &end # # 0 AMB 20-2:2891 0 AMB 20-1:2891 4.50 (# 2891:20 Double Ambig) &rst ixpk= 2891, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1= 447, 448, 447, 448,2567,2568, igr2= 428, 429,2141, &end # # 10 VAL MG2 109 LYS QE 6.00 (# 2893:20 Unique) &rst ixpk= 2893, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1= 144, 145, 146, igr2=1752,1753, &end # # 72 LEU MDX 62 ASP HB3 4.50 (# 2894:20 Unique) &rst ixpk= 2894, iat= -1, 983, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1152,1153,1154,1156,1157,1158, &end # # 0 AMB 20-2:2895 140 LYS QE 3.50 (# 2895:20 Single Ambig) &rst ixpk= 2895, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1=2695,2699,2693,2701,2697, igr2=2221,2222, &end # # 0 AMB 20-2:2896 0 AMB 20-1:2896 3.50 (# 2896:20 Double Ambig) &rst ixpk= 2896, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1=2695,2699,2697,1405, igr2=2221,2222,2441,2442, &end # # 0 AMB 20-2:2897 0 AMB 20-1:2897 3.50 (# 2897:20 Double Ambig) &rst ixpk= 2897, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2124,2133, 646, 647, igr2=2120,1086,1087, &end # # 0 AMB 20-2:2898 0 AMB 20-1:2898 3.50 (# 2898:20 Double Ambig) &rst ixpk= 2898, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1216, 998,1007, igr2= 877, 878,1086,1087, &end # # 124 ASN HD2- 124 ASN HB- 3.50 (# 2899:20 Unique) &rst ixpk= 2899, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1964,1965, igr2=1959,1960, &end # # 0 AMB 20-2:2900 0 AMB 20-1:2900 3.50 (# 2900:20 Double Ambig) &rst ixpk= 2900, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.77, r4= 6.52, igr1=2826,1964,1965,2824,2828, igr2= 598, 599,1959,1960, &end # # 0 AMB 20-2:2901 0 AMB 20-1:2901 4.50 (# 2901:20 Double Ambig) &rst ixpk= 2901, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.07, r4= 7.82, igr1=2460,2464,2462,2571,2579, igr2=2441,2442,2121, &end # # 0 AMB 20-2:2902 0 AMB 20-1:2902 4.50 (# 2902:20 Double Ambig) &rst ixpk= 2902, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1964,1965,1121,1458,1459, igr2=1959,1960, 576, 577, &end # # 0 AMB 20-2:2903 0 AMB 20-1:2903 3.50 (# 2903:20 Double Ambig) &rst ixpk= 2903, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1964,1965,1121, igr2=1959,1960, 576, 577, &end # # 0 AMB 20-2:2904 0 AMB 20-1:2904 4.50 (# 2904:20 Double Ambig) &rst ixpk= 2904, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1= 538, 539, 540, 144, 145, 146, igr2= 520, 521, 107, &end # # 0 AMB 20-2:2905 8 ASP HB2 3.50 (# 2905:20 Single Ambig) &rst ixpk= 2905, iat= -1, 107, r1= 0.00, r2= 1.80, r3= 4.58, r4= 5.33, igr1=1719,1720,1721,1746,1747, &end # # 13 PHE HA 114 ILE HB 3.50 (# 2906:20 Unique) &rst ixpk= 2906, iat= 191,1838, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:2907 0 AMB 20-1:2907 4.50 (# 2907:20 Double Ambig) &rst ixpk= 2907, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 209,1648, igr2=1838,1633, &end # # 97 PHE HB+ 109 LYS QE 3.50 (# 2908:20 Unique) &rst ixpk= 2908, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1559,1560, igr2=1752,1753, &end # # 0 AMB 20-2:2910 0 AMB 20-1:2910 3.50 (# 2910:20 Double Ambig) &rst ixpk= 2910, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 457, 89, igr2= 520, 521, 107, &end # # 30 PHE QB 172 LEU HB+ 4.50 (# 2912:20 Unique) &rst ixpk= 2912, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 459, 460, igr2=2746,2747, &end # # 30 PHE QB 172 LEU HB- 4.50 (# 2913:20 Unique) &rst ixpk= 2913, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 459, 460, igr2=2746,2747, &end # # 0 AMB 20-2:2914 0 AMB 20-1:2914 4.50 (# 2914:20 Double Ambig) &rst ixpk= 2914, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1= 144, 145, 146,1545,1546,1547, 738, 739, 740, igr2= 108,1634, &end # # 0 AMB 20-2:2915 0 AMB 20-1:2915 2.70 (# 2915:20 Double Ambig) &rst ixpk= 2915, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.09, r4= 4.84, igr1=1752,1753, 507, 508, igr2= 107, 520, 521, &end # # 8 ASP HB2 109 LYS QE 2.70 (# 2916:20 Unique) &rst ixpk= 2916, iat= 107, -1, r1= 0.00, r2= 1.80, r3= 3.03, r4= 3.78, igr2=1752,1753, &end # # 0 AMB 20-2:2918 0 AMB 20-1:2918 3.50 (# 2918:20 Double Ambig) &rst ixpk= 2918, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1=1579,1580, 701, 702,1618,1619,1618,1619, igr2=1634, 108, &end # # 151 LEU MDY 151 LEU HB2 3.50 (# 2919:20 Unique) &rst ixpk= 2919, iat= -1,2396, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2401,2402,2403,2405,2406,2407, &end # # 155 ALA MB 162 PHE HB+ 3.50 (# 2921:20 Unique) &rst ixpk= 2921, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2474,2475,2476, igr2=2567,2568, &end # # 0 AMB 20-2:2923 162 PHE HB+ 4.50 (# 2923:20 Single Ambig) &rst ixpk= 2923, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2565,2493, igr2=2567,2568, &end # # 134 TYR HA 162 PHE HB+ 4.50 (# 2924:20 Unique) &rst ixpk= 2924, iat=2118, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2567,2568, &end # # 162 PHE HN 162 PHE HB+ 4.50 (# 2925:20 Unique) &rst ixpk= 2925, iat=2563, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2567,2568, &end # # 0 AMB 20-2:2926 162 PHE HB+ 4.50 (# 2926:20 Single Ambig) &rst ixpk= 2926, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2573,2577,2575, igr2=2567,2568, &end # # 162 PHE HD 162 PHE HB+ 4.50 (# 2927:20 Unique) &rst ixpk= 2927, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2571,2579, igr2=2567,2568, &end # # 25 GLN HA 28 LEU HB+ 3.50 (# 2928:20 Unique) &rst ixpk= 2928, iat= 368, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 428, 429, &end # # 0 AMB 20-2:2929 0 AMB 20-1:2929 4.50 (# 2929:20 Double Ambig) &rst ixpk= 2929, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1= 405, 383,2583, igr2= 428, 429,2141, &end # # 151 LEU HA 154 PHE HB- 3.50 (# 2931:20 Unique) &rst ixpk= 2931, iat=2394, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2454,2455, &end # # 25 GLN HA 28 LEU HB- 4.50 (# 2934:20 Unique) &rst ixpk= 2934, iat= 368, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 428, 429, &end # # 131 ILE MD1 131 ILE HB 3.50 (# 2935:20 Unique) &rst ixpk= 2935, iat= -1,2058, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2067,2068,2069, &end # # 131 ILE MG2 131 ILE HB 3.50 (# 2936:20 Unique) &rst ixpk= 2936, iat= -1,2058, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2060,2061,2062, &end # # 128 ALA MB 131 ILE HB 3.50 (# 2937:20 Unique) &rst ixpk= 2937, iat= -1,2058, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2014,2015,2016, &end # # 0 AMB 20-2:2938 0 AMB 20-1:2938 3.50 (# 2938:20 Double Ambig) &rst ixpk= 2938, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.41, r4= 9.16, igr1=2147,2148,2027,2028,2064,2065, 390, 391,2474,2475, 2476,2647, 498, 499, 504, 505, igr2=2454,2455,2046,2047, 447, 448,2663,2664,2663,2664, 1125,1126, &end # # 0 AMB 20-2:2939 0 AMB 20-1:2939 3.50 (# 2939:20 Double Ambig) &rst ixpk= 2939, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.24, r4= 6.99, igr1=2027,2028, 338, 339,2064,2065, 390, 391, igr2=2046,2047, 323, 324, &end # # 28 LEU MDX 28 LEU HB- 3.50 (# 2940:20 Unique) &rst ixpk= 2940, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 433, 434, 435, 437, 438, 439, igr2= 428, 429, &end # # 72 LEU MDY 58 PHE HB+ 3.50 (# 2944:20 Unique) &rst ixpk= 2944, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1152,1153,1154,1156,1157,1158, igr2= 919, 920, &end # # 72 LEU MDY 58 PHE HB- 4.50 (# 2945:20 Unique) &rst ixpk= 2945, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1152,1153,1154,1156,1157,1158, igr2= 919, 920, &end # # 62 ASP HB3 58 PHE HB+ 3.50 (# 2946:20 Unique) &rst ixpk= 2946, iat= 983, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 919, 920, &end # # 0 AMB 20-2:2947 0 AMB 20-1:2947 3.50 (# 2947:20 Double Ambig) &rst ixpk= 2947, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=2147,2148,2677,2678,2679, igr2=2454,2455,2663,2664,2663,2664, &end # # 0 AMB 20-2:2948 0 AMB 20-1:2948 3.50 (# 2948:20 Double Ambig) &rst ixpk= 2948, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.67, r4= 7.42, igr1=1137,1138,1139,1746,1747, 431, igr2=1125,1126,2046,2047, 447, 448, 447, 448, &end # # 0 AMB 20-2:2950 0 AMB 20-1:2950 3.50 (# 2950:20 Double Ambig) &rst ixpk= 2950, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.49, r4= 8.24, igr1=1669,1670, 387, 388, 387, 388,1111,1112, 428, 429, 498, 499, igr2=1707,1708, 447, 448, 447, 448,1125,1126, &end # # 131 ILE MD1 130 ASP HB- 4.50 (# 2951:20 Unique) &rst ixpk= 2951, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2067,2068,2069, igr2=2046,2047, &end # # 0 AMB 20-2:2952 0 AMB 20-1:2952 4.50 (# 2952:20 Double Ambig) &rst ixpk= 2952, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1137,1138,1139,1746,1747, igr2=1125,1126,2046,2047, &end # # 62 ASP HB3 58 PHE HB- 3.50 (# 2953:20 Unique) &rst ixpk= 2953, iat= 983, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 919, 920, &end # # 89 ILE MD1 154 PHE HB- 4.50 (# 2954:20 Unique) &rst ixpk= 2954, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1443,1444,1445, igr2=2454,2455, &end # # 0 AMB 20-2:2955 0 AMB 20-1:2955 3.50 (# 2955:20 Double Ambig) &rst ixpk= 2955, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=1443,1444,1445, 335, 336,2195,2196,2197, igr2=2454,2455,2690, &end # # 0 AMB 20-2:2956 0 AMB 20-1:2956 3.50 (# 2956:20 Double Ambig) &rst ixpk= 2956, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.32, r4= 8.07, igr1=2751,2752,2753,2755,2756,2757,1828,1829,1830, 616, 617, 618, 620, 621, 622, 616, 617, 618, 620, 621, 622, igr2=2690,2454,2455, 680, &end # # 0 AMB 20-2:2957 0 AMB 20-1:2957 3.50 (# 2957:20 Double Ambig) &rst ixpk= 2957, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.60, r4= 7.35, igr1=2150,2151,2152,1982,1983,1984, 418, 419, 420,2401, 2402,2403,2405,2406,2407, igr2=2454,2455,2690, &end # # 0 AMB 20-2:2958 0 AMB 20-1:2958 3.50 (# 2958:20 Double Ambig) &rst ixpk= 2958, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.67, r4= 7.42, igr1=1828,1829,1830,2649,2650,2651,2653,2654,2655,2627, 2628,2629, igr2=2454,2455,2663,2664, &end # # 0 AMB 20-2:2959 0 AMB 20-1:2959 3.50 (# 2959:20 Double Ambig) &rst ixpk= 2959, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=2004,2005,2006,2746,2747, igr2=1992,1993, 447, 448, 447, 448, &end # # 80 LEU HG 80 LEU QB 3.50 (# 2960:20 Unique) &rst ixpk= 2960, iat=1301, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1298,1299, &end # # 80 LEU MDX 80 LEU QB 3.50 (# 2961:20 Unique) &rst ixpk= 2961, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1303,1304,1305,1307,1308,1309, igr2=1298,1299, &end # # 80 LEU MDY 80 LEU QB 3.50 (# 2962:20 Unique) &rst ixpk= 2962, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1303,1304,1305,1307,1308,1309, igr2=1298,1299, &end # # 0 AMB 20-2:2963 0 AMB 20-1:2963 3.50 (# 2963:20 Double Ambig) &rst ixpk= 2963, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.80, r4= 7.55, igr1=1341,1342,1343,1345,1346,1347,1786,1787,1788,1790, 1791,1792,1786,1787,1788,1790,1791,1792, igr2=1336,1337,2058, &end # # 0 AMB 20-2:2964 0 AMB 20-1:2964 3.50 (# 2964:20 Double Ambig) &rst ixpk= 2964, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1341,1342,1343,1345,1346,1347,2064,2065,1786,1787, 1788,1790,1791,1792,1786,1787,1788,1790,1791,1792, igr2=1336,1337,2058, &end # # 0 AMB 20-2:2965 0 AMB 20-1:2965 3.50 (# 2965:20 Double Ambig) &rst ixpk= 2965, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=2169,2170,2171,1821,1822,1823,2804,2805,2806,2808, 2809,2810, igr2=2160,1819, &end # # 136 ILE MG2 136 ILE HB 3.50 (# 2966:20 Unique) &rst ixpk= 2966, iat= -1,2160, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2162,2163,2164, &end # # 0 AMB 20-2:2967 0 AMB 20-1:2967 6.00 (# 2967:20 Double Ambig) &rst ixpk= 2967, iat= -1, -1, r1= 0.00, r2= 1.80, r3=10.19, r4=10.94, igr1=2195,2196,2197,1443,1444,1445, 179, 180, 181, 183, 184, 185, igr2=2160,1819, &end # # 0 AMB 20-2:2968 136 ILE HB 3.50 (# 2968:20 Single Ambig) &rst ixpk= 2968, iat= -1,2160, r1= 0.00, r2= 1.80, r3= 4.58, r4= 5.33, igr1=1840,1841,1842,1844,1845, &end # # 0 AMB 20-2:2969 0 AMB 20-1:2969 3.50 (# 2969:20 Double Ambig) &rst ixpk= 2969, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.43, r4= 6.18, igr1=2150,2151,2152,2166,2167,1825,1826, igr2=1819,2160, &end # # 0 AMB 20-2:2970 0 AMB 20-1:2970 3.50 (# 2970:20 Double Ambig) &rst ixpk= 2970, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1828,1829,1830,2751,2752,2753,2755,2756,2757, igr2=1819,2160, &end # # 0 AMB 20-2:2971 0 AMB 20-1:2971 2.70 (# 2971:20 Double Ambig) &rst ixpk= 2971, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.82, r4= 4.57, igr1=2147,2148,2166,2167, igr2=1819,2160, &end # # 0 AMB 20-2:2972 0 AMB 20-1:2972 3.50 (# 2972:20 Double Ambig) &rst ixpk= 2972, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.86, r4= 6.61, igr1=1844,1845,1847,1848,1849,2143,2144,2145,1802,1803, 1804, igr2=2160,1819, &end # # 165 ILE MG2 142 PHE HB3 3.50 (# 2973:20 Unique) &rst ixpk= 2973, iat= -1,2252, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2627,2628,2629, &end # # 172 LEU MDY 30 PHE QB 4.50 (# 2974:20 Unique) &rst ixpk= 2974, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2751,2752,2753,2755,2756,2757, igr2= 459, 460, &end # # 172 LEU MDX 0 AMB 20-1:2975 3.50 (# 2975:20 Single Ambig) &rst ixpk= 2975, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2751,2752,2753,2755,2756,2757, igr2= 459, 460,2689, &end # # 165 ILE MG2 142 PHE HB2 3.50 (# 2976:20 Unique) &rst ixpk= 2976, iat= -1,2251, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2627,2628,2629, &end # # 0 AMB 20-2:2977 0 AMB 20-1:2977 4.50 (# 2977:20 Double Ambig) &rst ixpk= 2977, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.10, r4= 8.85, igr1=2634,2635,2636, 335, 336,1303,1304,1305,1307,1308, 1309,1303,1304,1305,1307,1308,1309, igr2=2251, 350, &end # # 0 AMB 20-2:2978 0 AMB 20-1:2978 3.50 (# 2978:20 Double Ambig) &rst ixpk= 2978, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.20, r4= 7.95, igr1= 760, 761, 762, 764, 765, 766, 124, 125, 126, 128, 129, 130, 616, 617, 618, 620, 621, 622, 91, igr2= 847, 848,1800, 681, &end # # 0 AMB 20-2:2979 24 PHE HB2 3.50 (# 2979:20 Single Ambig) &rst ixpk= 2979, iat= -1, 350, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 278, 279, 280, 282, 283, 284, 415, 416, &end # # 0 AMB 20-2:2980 90 ASN QB 3.50 (# 2980:20 Single Ambig) &rst ixpk= 2980, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2004,2005,2006,1504,1505,1506, igr2=1453,1454, &end # # 48 VAL MGY 54 TYR HB- 3.50 (# 2981:20 Unique) &rst ixpk= 2981, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 760, 761, 762, 764, 765, 766, igr2= 847, 848, &end # # 0 AMB 20-2:2982 112 ILE HB 3.50 (# 2982:20 Single Ambig) &rst ixpk= 2982, iat= -1,1800, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1802,1803,1804,1847,1848,1849,1844,1845, &end # # 27 ILE HA 30 PHE QB 3.50 (# 2983:20 Unique) &rst ixpk= 2983, iat= 407, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 459, 460, &end # # 0 AMB 20-2:2984 0 AMB 20-1:2984 3.50 (# 2984:20 Double Ambig) &rst ixpk= 2984, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1836,2139, igr2=2160,1819, &end # # 0 AMB 20-2:2985 154 PHE HB+ 3.50 (# 2985:20 Single Ambig) &rst ixpk= 2985, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2458,2466,2105, igr2=2454,2455, &end # # 133 ARG HE 154 PHE HB- 4.50 (# 2986:20 Unique) &rst ixpk= 2986, iat=2105, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2454,2455, &end # # 9 LEU MDY 0 AMB 20-1:2987 4.50 (# 2987:20 Single Ambig) &rst ixpk= 2987, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 124, 125, 126, 128, 129, 130, igr2=1800, 681, &end # # 72 LEU MDX 63 TYR HB- 4.50 (# 2988:20 Unique) &rst ixpk= 2988, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1152,1153,1154,1156,1157,1158, igr2= 994, 995, &end # # 72 LEU MDX 63 TYR HB+ 6.00 (# 2989:20 Unique) &rst ixpk= 2989, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.08, r4= 9.83, igr1=1152,1153,1154,1156,1157,1158, igr2= 994, 995, &end # # 0 AMB 20-2:2990 142 PHE HB3 4.50 (# 2990:20 Single Ambig) &rst ixpk= 2990, iat= -1,2252, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2203,2204,2300, &end # # 87 GLY HA- 90 ASN QB 3.50 (# 2991:20 Unique) &rst ixpk= 2991, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1415,1416, igr2=1453,1454, &end # # 17 MET HA 80 LEU QB 3.50 (# 2992:20 Unique) &rst ixpk= 2992, iat= 241, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1298,1299, &end # # 90 ASN HN 90 ASN QB 3.50 (# 2993:20 Unique) &rst ixpk= 2993, iat=1449, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1453,1454, &end # # 90 ASN HD2- 90 ASN QB 3.50 (# 2994:20 Unique) &rst ixpk= 2994, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1458,1459, igr2=1453,1454, &end # # 90 ASN HD2+ 90 ASN QB 4.50 (# 2995:20 Unique) &rst ixpk= 2995, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1458,1459, igr2=1453,1454, &end # # 91 TYR HN 90 ASN QB 4.50 (# 2996:20 Unique) &rst ixpk= 2996, iat=1463, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1453,1454, &end # # 91 TYR HN 90 ASN QB 3.50 (# 2997:20 Unique) &rst ixpk= 2997, iat=1463, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1453,1454, &end # # 90 ASN HN 90 ASN QB 3.50 (# 2998:20 Unique) &rst ixpk= 2998, iat=1449, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1453,1454, &end # # 90 ASN HD2+ 90 ASN QB 4.50 (# 2999:20 Unique) &rst ixpk= 2999, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1458,1459, igr2=1453,1454, &end # # 90 ASN HD2- 90 ASN QB 3.50 (# 3000:20 Unique) &rst ixpk= 3000, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1458,1459, igr2=1453,1454, &end # # 142 PHE HD 142 PHE HB3 4.50 (# 3002:20 Unique) &rst ixpk= 3002, iat= -1,2252, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2255,2263, &end # # 142 PHE HD 142 PHE HB3 4.50 (# 3003:20 Unique) &rst ixpk= 3003, iat= -1,2252, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2255,2263, &end # # 0 AMB 20-2:3005 0 AMB 20-1:3005 4.50 (# 3005:20 Double Ambig) &rst ixpk= 3005, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.47, r4= 8.22, igr1= 465, 469,2695,2699, 467,2697,2671, igr2= 459, 460,2689, &end # # 0 AMB 20-2:3006 0 AMB 20-1:3006 3.50 (# 3006:20 Double Ambig) &rst ixpk= 3006, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 463, 471,2693,2701, igr2= 459, 460,2689, &end # # 0 AMB 20-2:3007 24 PHE HB3 4.50 (# 3007:20 Single Ambig) &rst ixpk= 3007, iat= -1, 351, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 354, 362, 378, 379, &end # # 0 AMB 20-2:3008 0 AMB 20-1:3008 4.50 (# 3008:20 Double Ambig) &rst ixpk= 3008, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 356, 360,2695,2699,2697, 358, igr2= 351,2690, &end # # 0 AMB 20-2:3009 24 PHE HB2 3.50 (# 3009:20 Single Ambig) &rst ixpk= 3009, iat= -1, 350, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 354, 362, 331, &end # # 0 AMB 20-2:3010 0 AMB 20-1:3010 3.50 (# 3010:20 Double Ambig) &rst ixpk= 3010, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1471,1480, 686, 691, 853, 858, igr2= 847, 848, 681, &end # # 0 AMB 20-2:3011 43 TYR HB3 3.50 (# 3011:20 Single Ambig) &rst ixpk= 3011, iat= -1, 681, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 726, 724, 728, &end # # 0 AMB 20-2:3012 0 AMB 20-1:3012 4.50 (# 3012:20 Double Ambig) &rst ixpk= 3012, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2257,2261, 356, 360, 358,2259, igr2=2251, 350, &end # # 142 PHE HD 142 PHE HB2 3.50 (# 3013:20 Unique) &rst ixpk= 3013, iat= -1,2251, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2255,2263, &end # # 142 PHE HD 142 PHE HB2 3.50 (# 3014:20 Unique) &rst ixpk= 3014, iat= -1,2251, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2255,2263, &end # # 0 AMB 20-2:3016 0 AMB 20-1:3016 3.50 (# 3016:20 Double Ambig) &rst ixpk= 3016, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, igr1= 955, 963,2822,2830,2894,2895, 465, 469, igr2= 951, 952, 951, 952,2818,2819,2966,2967, &end # # 0 AMB 20-2:3017 0 AMB 20-1:3017 3.50 (# 3017:20 Double Ambig) &rst ixpk= 3017, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, igr1= 955, 963,2822,2830,2970,2979,2894,2895, igr2= 951, 952, 951, 952,2818,2819,2966,2967, &end # # 40 ASN HD2- 40 ASN QB 3.50 (# 3018:20 Unique) &rst ixpk= 3018, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 646, 647, igr2= 641, 642, &end # # 0 AMB 20-2:3019 0 AMB 20-1:3019 3.50 (# 3019:20 Double Ambig) &rst ixpk= 3019, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2983,1655, igr2=2966,2967, 951, 952, 951, 952, &end # # 0 AMB 20-2:3020 0 AMB 20-1:3020 3.50 (# 3020:20 Double Ambig) &rst ixpk= 3020, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 463, 471,1401,1409, 465, 469, igr2=2818,2819,1397, &end # # 0 AMB 20-2:3021 176 PHE HB+ 3.50 (# 3021:20 Single Ambig) &rst ixpk= 3021, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=2822,2830, 465, 469, igr2=2818,2819, &end # # 54 TYR HD 54 TYR HB- 3.50 (# 3022:20 Unique) &rst ixpk= 3022, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 851, 860, igr2= 847, 848, &end # # 165 ILE MD1 142 PHE HB3 4.50 (# 3023:20 Unique) &rst ixpk= 3023, iat= -1,2252, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2634,2635,2636, &end # # 0 AMB 20-2:3024 24 PHE HB2 4.50 (# 3024:20 Single Ambig) &rst ixpk= 3024, iat= -1, 350, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 276, 292, 293, &end # # 63 TYR HD 63 TYR HB- 3.50 (# 3026:20 Unique) &rst ixpk= 3026, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 998,1007, igr2= 994, 995, &end # # 0 AMB 20-2:3027 63 TYR HB+ 4.50 (# 3027:20 Single Ambig) &rst ixpk= 3027, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 998,1007, 925, 929, igr2= 994, 995, &end # # 0 AMB 20-2:3028 169 PHE HB2 4.50 (# 3028:20 Single Ambig) &rst ixpk= 3028, iat= -1,2689, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2705,2685, &end # # 0 AMB 20-2:3029 0 AMB 20-1:3029 3.50 (# 3029:20 Double Ambig) &rst ixpk= 3029, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1=2203,2204, 315, 223, 224, igr2=2251, 350, &end # # 21 PRO HA 24 PHE HB3 3.50 (# 3030:20 Unique) &rst ixpk= 3030, iat= 315, 351, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 11 PHE HA 112 ILE HB 3.50 (# 3031:20 Unique) &rst ixpk= 3031, iat= 152,1800, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:3032 186 ILE HB 6.00 (# 3032:20 Single Ambig) &rst ixpk= 3032, iat= -1,3003, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=3020,2923, &end # # 183 ILE HA 186 ILE HB 4.50 (# 3033:20 Unique) &rst ixpk= 3033, iat=2945,3003, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 184 TYR HA 184 TYR QB 3.50 (# 3034:20 Unique) &rst ixpk= 3034, iat=2964, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2966,2967, &end # # 180 GLN HA 183 ILE HB 4.50 (# 3035:20 Unique) &rst ixpk= 3035, iat=2884,2947, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:3036 0 AMB 20-1:3036 3.50 (# 3036:20 Double Ambig) &rst ixpk= 3036, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=2901, 971, 972,2985, 994, 995, igr2=2966,2967, 951, 952, 951, 952, &end # # 186 ILE HG1- 186 ILE HB 3.50 (# 3037:20 Unique) &rst ixpk= 3037, iat= -1,3003, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=3009,3010, &end # # 186 ILE HG1+ 186 ILE HB 2.70 (# 3039:20 Unique) &rst ixpk= 3039, iat= -1,3003, r1= 0.00, r2= 1.80, r3= 3.03, r4= 3.78, igr1=3009,3010, &end # # 0 AMB 20-2:3040 186 ILE HB 2.70 (# 3040:20 Single Ambig) &rst ixpk= 3040, iat= -1,3003, r1= 0.00, r2= 1.80, r3= 3.64, r4= 4.39, igr1=3005,3006,3007,3012,3013,3014, &end # # 0 AMB 20-2:3041 0 AMB 20-1:3041 2.70 (# 3041:20 Double Ambig) &rst ixpk= 3041, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.91, r4= 5.66, igr1= 760, 761, 762, 764, 765, 766,1982,1983,1984,1975, 1976,1977, igr2= 847, 848,1973, &end # # 0 AMB 20-2:3042 0 AMB 20-1:3042 3.50 (# 3042:20 Double Ambig) &rst ixpk= 3042, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1424,1425,1426,1809,1810,1811, igr2= 847, 848,1800, &end # # 0 AMB 20-2:3043 0 AMB 20-1:3043 3.50 (# 3043:20 Double Ambig) &rst ixpk= 3043, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1806,1807, 120, igr2=1800, 681, &end # # 0 AMB 20-2:3046 0 AMB 20-1:3046 3.50 (# 3046:20 Double Ambig) &rst ixpk= 3046, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1436,1437,1438, 124, 125, 126, 128, 129, 130, igr2=1973,1800, &end # # 0 AMB 20-2:3047 0 AMB 20-1:3047 3.50 (# 3047:20 Double Ambig) &rst ixpk= 3047, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1=1806,1807,2014,2015,2016, igr2=1800,1973, &end # # 0 AMB 20-2:3048 184 TYR QB 3.50 (# 3048:20 Single Ambig) &rst ixpk= 3048, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=2989,2990,2991,2993,2994,2995,2989,2990,2991,2993, 2994,2995, igr2=2966,2967, &end # # 89 ILE MD1 89 ILE HB 3.50 (# 3049:20 Unique) &rst ixpk= 3049, iat= -1,1434, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1443,1444,1445, &end # # 89 ILE MG2 89 ILE HB 3.50 (# 3050:20 Unique) &rst ixpk= 3050, iat= -1,1434, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1436,1437,1438, &end # # 0 AMB 20-2:3051 89 ILE HB 3.50 (# 3051:20 Single Ambig) &rst ixpk= 3051, iat= -1,1434, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1975,1976,1977,1786,1787,1788,1790,1791,1792, &end # # 55 LYS HG- 55 LYS HB3 3.50 (# 3052:20 Unique) &rst ixpk= 3052, iat= -1, 869, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 871, 872, &end # # 55 LYS HG- 55 LYS HB2 3.50 (# 3053:20 Unique) &rst ixpk= 3053, iat= -1, 868, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 871, 872, &end # # 55 LYS HG+ 55 LYS HB2 3.50 (# 3054:20 Unique) &rst ixpk= 3054, iat= -1, 868, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 871, 872, &end # # 55 LYS HG+ 55 LYS HB3 3.50 (# 3055:20 Unique) &rst ixpk= 3055, iat= -1, 869, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 871, 872, &end # # 0 AMB 20-2:3056 55 LYS HB3 2.70 (# 3056:20 Single Ambig) &rst ixpk= 3056, iat= -1, 869, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1288,1289,1290, 774, 775, &end # # 0 AMB 20-2:3057 55 LYS HB2 3.50 (# 3057:20 Single Ambig) &rst ixpk= 3057, iat= -1, 868, r1= 0.00, r2= 1.80, r3= 4.58, r4= 5.33, igr1=1288,1289,1290, 774, 775, &end # # 0 AMB 20-2:3058 183 ILE HB 3.50 (# 3058:20 Single Ambig) &rst ixpk= 3058, iat= -1,2947, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=2953,2954,2867,2868,2867,2868,2886,2887, &end # # 183 ILE HG1- 183 ILE HB 3.50 (# 3059:20 Unique) &rst ixpk= 3059, iat= -1,2947, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2953,2954, &end # # 183 ILE MG2 183 ILE HB 2.70 (# 3060:20 Unique) &rst ixpk= 3060, iat= -1,2947, r1= 0.00, r2= 1.80, r3= 3.24, r4= 3.99, igr1=2949,2950,2951, &end # # 0 AMB 20-2:3061 183 ILE HB 3.50 (# 3061:20 Single Ambig) &rst ixpk= 3061, iat= -1,2947, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1=2956,2957,2958, 616, 617, 618, 620, 621, 622, 616, 617, 618, 620, 621, 622, &end # # 125 ILE MG2 86 PHE HB3 3.50 (# 3063:20 Unique) &rst ixpk= 3063, iat= -1,1398, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1975,1976,1977, &end # # 0 AMB 20-2:3064 97 PHE HB+ 4.50 (# 3064:20 Single Ambig) &rst ixpk= 3064, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1=1749,1750,2067,2068,2069, igr2=1559,1560, &end # # 0 AMB 20-2:3065 0 AMB 20-1:3065 3.50 (# 3065:20 Double Ambig) &rst ixpk= 3065, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.60, r4= 7.35, igr1=1749,1750,2067,2068,2069,1424,1425,1426, 760, 761, 762, 764, 765, 766,1528, igr2=1559,1560,1468, &end # # 0 AMB 20-2:3066 0 AMB 20-1:3066 3.50 (# 3066:20 Double Ambig) &rst ixpk= 3066, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 48, 49,1890, igr2= 77, 78,1893,1894, &end # # 0 AMB 20-2:3067 0 AMB 20-1:3067 4.50 (# 3067:20 Double Ambig) &rst ixpk= 3067, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 54, 55,2384,2385,2386, igr2= 77, 78,1893,1894, &end # # 107 ALA MB 6 ASN HB+ 3.50 (# 3068:20 Unique) &rst ixpk= 3068, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1719,1720,1721, igr2= 77, 78, &end # # 107 ALA MB 6 ASN HB- 3.50 (# 3069:20 Unique) &rst ixpk= 3069, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1719,1720,1721, igr2= 77, 78, &end # # 7 VAL MG2 6 ASN HB- 4.50 (# 3070:20 Unique) &rst ixpk= 3070, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 97, 98, 99, igr2= 77, 78, &end # # 4 LYS QE 6 ASN HB- 4.50 (# 3071:20 Unique) &rst ixpk= 3071, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 57, 58, igr2= 77, 78, &end # # 0 AMB 20-2:3072 0 AMB 20-1:3072 2.70 (# 3072:20 Double Ambig) &rst ixpk= 3072, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1=2079,2080,2081, 418, 419, 420,1771,1772,1773, 278, 279, 280, 282, 283, 284, igr2=2077, 409, &end # # 0 AMB 20-2:3073 0 AMB 20-1:3073 3.50 (# 3073:20 Double Ambig) &rst ixpk= 3073, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.77, r4= 6.52, igr1= 415, 416,2083,2084, 278, 279, 280, 282, 283, 284, igr2= 409,2077, &end # # 149 GLU HA 149 GLU HG- 3.50 (# 3074:20 Unique) &rst ixpk= 3074, iat=2365, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2370,2371, &end # # 107 ALA HA 6 ASN HB- 3.50 (# 3075:20 Unique) &rst ixpk= 3075, iat=1717, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 77, 78, &end # # 107 ALA HA 6 ASN HB+ 3.50 (# 3076:20 Unique) &rst ixpk= 3076, iat=1717, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 77, 78, &end # # 0 AMB 20-2:3077 149 GLU HG+ 3.50 (# 3077:20 Single Ambig) &rst ixpk= 3077, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=2305,2306,2305,2306, igr2=2370,2371, &end # # 23 GLU HB- 23 GLU HG+ 3.50 (# 3078:20 Unique) &rst ixpk= 3078, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 335, 336, igr2= 338, 339, &end # # 23 GLU HB- 23 GLU HG- 4.50 (# 3079:20 Unique) &rst ixpk= 3079, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 335, 336, igr2= 338, 339, &end # # 0 AMB 20-2:3081 23 GLU HG+ 3.50 (# 3081:20 Single Ambig) &rst ixpk= 3081, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 333,2689, igr2= 338, 339, &end # # 24 PHE HA 27 ILE HB 3.50 (# 3082:20 Unique) &rst ixpk= 3082, iat= 348, 409, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:3083 0 AMB 20-1:3083 2.70 (# 3083:20 Double Ambig) &rst ixpk= 3083, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.81, r4= 5.56, igr1=1579,1580,1618,1619,1618,1619,2709,2710, igr2=1621,1622,2712,2713, &end # # 0 AMB 20-2:3084 0 AMB 20-1:3084 2.70 (# 3084:20 Double Ambig) &rst ixpk= 3084, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.59, r4= 5.34, igr1=2324,2325,2730,2731,2302,2303, igr2=2327,2328,2712,2713, &end # # 0 AMB 20-2:3085 0 AMB 20-1:3085 2.70 (# 3085:20 Double Ambig) &rst ixpk= 3085, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.99, r4= 5.74, igr1=2324,2325,1890,1693,1694, igr2=2327,2328,1893,1894,1606,1607,1606,1607, &end # # 0 AMB 20-2:3086 0 AMB 20-1:3086 2.70 (# 3086:20 Double Ambig) &rst ixpk= 3086, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.15, r4= 5.90, igr1=1603,1604,2709,2710,2350,2351, igr2=1606,1607,1606,1607,2712,2713,2353,2354, &end # # 0 AMB 20-2:3087 0 AMB 20-1:3087 3.50 (# 3087:20 Double Ambig) &rst ixpk= 3087, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1585,1586,2689, igr2=1621,1622,2712,2713, &end # # 26 LYS QE 170 GLU HG+ 4.50 (# 3088:20 Unique) &rst ixpk= 3088, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 396, 397, igr2=2712,2713, &end # # 0 AMB 20-2:3089 0 AMB 20-1:3089 3.50 (# 3089:20 Double Ambig) &rst ixpk= 3089, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.77, r4= 6.52, igr1=2311,2312,2365, 396, 397, igr2=2370,2371,2712,2713, &end # # 0 AMB 20-2:3090 0 AMB 20-1:3090 3.50 (# 3090:20 Double Ambig) &rst ixpk= 3090, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 179, 180, 181, 183, 184, 185,2634,2635,2636, igr2= 758,2625, &end # # 0 AMB 20-2:3091 0 AMB 20-1:3091 2.70 (# 3091:20 Double Ambig) &rst ixpk= 3091, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.91, r4= 5.66, igr1= 760, 761, 762, 764, 765, 766,2627,2628,2629, 179, 180, 181, 183, 184, 185,1549,1550,1551, igr2= 758,2625, &end # # 0 AMB 20-2:3092 0 AMB 20-1:3092 3.50 (# 3092:20 Double Ambig) &rst ixpk= 3092, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2631,2632, 174,1494,1495,1496, igr2=2625, 758, &end # # 48 VAL MGX 48 VAL HB 3.50 (# 3093:20 Unique) &rst ixpk= 3093, iat= -1, 758, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 760, 761, 762, 764, 765, 766, &end # # 52 THR HA 84 ASN HB2 4.50 (# 3094:20 Unique) &rst ixpk= 3094, iat= 820,1369, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:3095 84 ASN HB3 4.50 (# 3095:20 Single Ambig) &rst ixpk= 3095, iat= -1,1370, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 820,1353, &end # # 0 AMB 20-2:3096 183 ILE HB 3.50 (# 3096:20 Single Ambig) &rst ixpk= 3096, iat= -1,2947, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2943,2962, &end # # 86 PHE HE 86 PHE HB3 6.00 (# 3097:20 Unique) &rst ixpk= 3097, iat= -1,1398, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1403,1407, &end # # 86 PHE HD 86 PHE HB3 3.50 (# 3098:20 Unique) &rst ixpk= 3098, iat= -1,1398, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1401,1409, &end # # 6 ASN HD2+ 6 ASN HB+ 3.50 (# 3099:20 Unique) &rst ixpk= 3099, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 82, 83, igr2= 77, 78, &end # # 0 AMB 20-2:3100 0 AMB 20-1:3100 4.50 (# 3100:20 Double Ambig) &rst ixpk= 3100, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 66,1901, 44, igr2= 77, 78,1893,1894, &end # # 0 AMB 20-2:3101 0 AMB 20-1:3101 4.50 (# 3101:20 Double Ambig) &rst ixpk= 3101, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 66,1901, 44, igr2= 77, 78,1893,1894, &end # # 6 ASN HD2+ 6 ASN HB- 3.50 (# 3102:20 Unique) &rst ixpk= 3102, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 82, 83, igr2= 77, 78, &end # # 0 AMB 20-2:3103 0 AMB 20-1:3103 3.50 (# 3103:20 Double Ambig) &rst ixpk= 3103, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 82, 83, 709, 710, 851, 860, igr2= 77, 78,1467, &end # # 0 AMB 20-2:3104 6 ASN HB- 3.50 (# 3104:20 Single Ambig) &rst ixpk= 3104, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 82, 83, 709, 710, igr2= 77, 78, &end # # 111 LEU HN 132 ILE HB 4.50 (# 3105:20 Unique) &rst ixpk= 3105, iat=1777,2077, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 110 VAL HA 132 ILE HB 3.50 (# 3106:20 Unique) &rst ixpk= 3106, iat=1763,2077, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 93 ALA HA 97 PHE HB+ 4.50 (# 3107:20 Unique) &rst ixpk= 3107, iat=1502, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1559,1560, &end # # 93 ALA HA 97 PHE HB- 4.50 (# 3108:20 Unique) &rst ixpk= 3108, iat=1502, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1559,1560, &end # # 20 GLN HN 23 GLU HG- 6.00 (# 3109:20 Unique) &rst ixpk= 3109, iat= 288, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2= 338, 339, &end # # 0 AMB 20-2:3110 0 AMB 20-1:3110 3.50 (# 3110:20 Double Ambig) &rst ixpk= 3110, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2363,2962, igr2=2370,2371,2947, &end # # 0 AMB 20-2:3111 0 AMB 20-1:3111 4.50 (# 3111:20 Double Ambig) &rst ixpk= 3111, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1=2378,2346,2983, igr2=2370,2371,2947, &end # # 0 AMB 20-2:3112 0 AMB 20-1:3112 3.50 (# 3112:20 Double Ambig) &rst ixpk= 3112, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 331, 354, 362, igr2= 338, 339, 409, &end # # 0 AMB 20-2:3113 100 GLU QG 4.50 (# 3113:20 Single Ambig) &rst ixpk= 3113, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1629,1588, igr2=1621,1622, &end # # 147 SER HN 146 GLU HG+ 4.50 (# 3114:20 Unique) &rst ixpk= 3114, iat=2335, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2327,2328, &end # # 147 SER HN 146 GLU HG- 3.50 (# 3115:20 Unique) &rst ixpk= 3115, iat=2335, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2327,2328, &end # # 97 PHE HZ 97 PHE HB+ 6.00 (# 3116:20 Unique) &rst ixpk= 3116, iat=1567, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2=1559,1560, &end # # 84 ASN HD2- 84 ASN HB3 3.50 (# 3118:20 Unique) &rst ixpk= 3118, iat= -1,1370, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1374,1375, &end # # 0 AMB 20-2:3119 84 ASN HB3 4.50 (# 3119:20 Single Ambig) &rst ixpk= 3119, iat= -1,1370, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 795, 803, 853, 858, &end # # 84 ASN HD2- 84 ASN HB2 3.50 (# 3120:20 Unique) &rst ixpk= 3120, iat= -1,1369, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1374,1375, &end # # 50 PHE HD 84 ASN HB2 6.00 (# 3121:20 Unique) &rst ixpk= 3121, iat= -1,1369, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 795, 803, &end # # 84 ASN HD2+ 84 ASN HB2 3.50 (# 3123:20 Unique) &rst ixpk= 3123, iat= -1,1369, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1374,1375, &end # # 84 ASN HD2+ 84 ASN HB3 3.50 (# 3124:20 Unique) &rst ixpk= 3124, iat= -1,1370, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1374,1375, &end # # 0 AMB 20-2:3125 48 VAL HB 4.50 (# 3125:20 Single Ambig) &rst ixpk= 3125, iat= -1, 758, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 746, 789, &end # # 12 LEU HA 48 VAL HB 4.50 (# 3126:20 Unique) &rst ixpk= 3126, iat= 172, 758, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:3127 0 AMB 20-1:3127 4.50 (# 3127:20 Double Ambig) &rst ixpk= 3127, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2863,2284, igr2=2855,2856,2353,2354,2353,2354, &end # # 179 LEU HN 178 GLU HG- 4.50 (# 3128:20 Unique) &rst ixpk= 3128, iat=2863, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2855,2856, &end # # 175 LEU MDY 178 GLU HG- 3.50 (# 3129:20 Unique) &rst ixpk= 3129, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2804,2805,2806,2808,2809,2810, igr2=2855,2856, &end # # 0 AMB 20-2:3130 0 AMB 20-1:3130 3.50 (# 3130:20 Double Ambig) &rst ixpk= 3130, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.07, r4= 8.82, igr1=3005,3006,3007,2401,2402,2403,2405,2406,2407,2804, 2805,2806,2808,2809,2810, igr2=3025,3026,3025,3026,2353,2354,2353,2354,2855,2856, &end # # 0 AMB 20-2:3131 178 GLU HG- 4.50 (# 3131:20 Single Ambig) &rst ixpk= 3131, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1=2931,2932,2931,2932,2928,2929,2870,2606,2607, igr2=2855,2856, &end # # 0 AMB 20-2:3132 0 AMB 20-1:3132 4.50 (# 3132:20 Double Ambig) &rst ixpk= 3132, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.02, r4= 8.77, igr1=2928,2929,2606,2607,2903,2904,2305,2306, igr2=2855,2856,2353,2354, &end # # 164 LYS QD 178 GLU HG- 4.50 (# 3133:20 Unique) &rst ixpk= 3133, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2609,2610, igr2=2855,2856, &end # # 182 LYS QE 178 GLU HG- 4.50 (# 3134:20 Unique) &rst ixpk= 3134, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2934,2935, igr2=2855,2856, &end # # 164 LYS QE 178 GLU HG+ 3.50 (# 3135:20 Unique) &rst ixpk= 3135, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2612,2613, igr2=2855,2856, &end # # 179 LEU HA 178 GLU HG- 4.50 (# 3136:20 Unique) &rst ixpk= 3136, iat=2865, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2855,2856, &end # # 175 LEU HA 178 GLU HG- 4.50 (# 3137:20 Unique) &rst ixpk= 3137, iat=2797, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2855,2856, &end # # 161 GLU HB3 161 GLU QG 2.70 (# 3138:20 Unique) &rst ixpk= 3138, iat=2553, -1, r1= 0.00, r2= 1.80, r3= 3.03, r4= 3.78, igr2=2555,2556, &end # # 165 ILE HG1+ 165 ILE HB 3.50 (# 3139:20 Unique) &rst ixpk= 3139, iat= -1,2625, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2631,2632, &end # # 110 VAL MG1 110 VAL HB 3.50 (# 3140:20 Unique) &rst ixpk= 3140, iat= -1,1765, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1767,1768,1769, &end # # 0 AMB 20-2:3141 110 VAL HB 3.50 (# 3141:20 Single Ambig) &rst ixpk= 3141, iat= -1,1765, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1771,1772,1773,1767,1768,1769, &end # # 7 VAL MG1 110 VAL HB 3.50 (# 3142:20 Unique) &rst ixpk= 3142, iat= -1,1765, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 93, 94, 95, &end # # 0 AMB 20-2:3143 110 VAL HB 3.50 (# 3143:20 Single Ambig) &rst ixpk= 3143, iat= -1,1765, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1= 124, 125, 126, 128, 129, 130, 91,2060,2061,2062, &end # # 0 AMB 20-2:3145 110 VAL HB 3.50 (# 3145:20 Single Ambig) &rst ixpk= 3145, iat= -1,1765, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 122,1806,1807, &end # # 9 LEU HA 110 VAL HB 3.50 (# 3146:20 Unique) &rst ixpk= 3146, iat= 117,1765, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:3147 110 VAL HB 4.50 (# 3147:20 Single Ambig) &rst ixpk= 3147, iat= -1,1765, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 134,1796, &end # # 161 GLU HN 161 GLU QG 3.50 (# 3148:20 Unique) &rst ixpk= 3148, iat=2548, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2555,2556, &end # # 161 GLU HA 161 GLU QG 3.50 (# 3149:20 Unique) &rst ixpk= 3149, iat=2550, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2555,2556, &end # # 160 SER QB 161 GLU QG 3.50 (# 3150:20 Unique) &rst ixpk= 3150, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2541,2542, igr2=2555,2556, &end # # 0 AMB 20-2:3151 161 GLU QG 3.50 (# 3151:20 Single Ambig) &rst ixpk= 3151, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=2514,2515,2514,2515, igr2=2555,2556, &end # # 0 AMB 20-2:3152 178 GLU HG- 6.00 (# 3152:20 Single Ambig) &rst ixpk= 3152, iat= -1, -1, r1= 0.00, r2= 1.80, r3=10.19, r4=10.94, igr1=2872,2873,2874,2876,2877,2878,2872,2873,2874,2876, 2877,2878, igr2=2855,2856, &end # # 0 AMB 20-2:3153 0 AMB 20-1:3153 4.50 (# 3153:20 Double Ambig) &rst ixpk= 3153, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.53, r4=10.28, igr1=2627,2628,2629,2872,2873,2874,2876,2877,2878,2872, 2873,2874,2876,2877,2878, igr2=2353,2354,2353,2354,2855,2856, &end # # 0 AMB 20-2:3154 79 MET HG+ 3.50 (# 3154:20 Single Ambig) &rst ixpk= 3154, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1=1280,1279,1288,1289,1290, igr2=1282,1283, &end # # 0 AMB 20-2:3155 79 MET HG- 3.50 (# 3155:20 Single Ambig) &rst ixpk= 3155, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1=1280,1279,1288,1289,1290, igr2=1282,1283, &end # # 95 GLU HB2 95 GLU QG 3.50 (# 3156:20 Unique) &rst ixpk= 3156, iat=1528, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1531,1532, &end # # 91 TYR HB2 95 GLU QG 4.50 (# 3157:20 Unique) &rst ixpk= 3157, iat=1467, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1531,1532, &end # # 94 THR MG2 95 GLU QG 4.50 (# 3158:20 Unique) &rst ixpk= 3158, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1516,1517,1518, igr2=1531,1532, &end # # 95 GLU HB3 95 GLU QG 3.50 (# 3159:20 Unique) &rst ixpk= 3159, iat=1529, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1531,1532, &end # # 91 TYR HB3 95 GLU QG 6.00 (# 3160:20 Unique) &rst ixpk= 3160, iat=1468, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2=1531,1532, &end # # 0 AMB 20-2:3161 95 GLU QG 6.00 (# 3161:20 Single Ambig) &rst ixpk= 3161, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1585,1586,1486, igr2=1531,1532, &end # # 91 TYR HA 95 GLU QG 3.50 (# 3162:20 Unique) &rst ixpk= 3162, iat=1465, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1531,1532, &end # # 94 THR HB 95 GLU QG 4.50 (# 3163:20 Unique) &rst ixpk= 3163, iat=1514, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1531,1532, &end # # 94 THR HN 95 GLU QG 4.50 (# 3164:20 Unique) &rst ixpk= 3164, iat=1510, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1531,1532, &end # # 0 AMB 20-2:3165 95 GLU QG 6.00 (# 3165:20 Single Ambig) &rst ixpk= 3165, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1463,1484,1500, igr2=1531,1532, &end # # 0 AMB 20-2:3166 95 GLU QG 4.50 (# 3166:20 Single Ambig) &rst ixpk= 3166, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1539,1555, igr2=1531,1532, &end # # 0 AMB 20-2:3167 95 GLU QG 4.50 (# 3167:20 Single Ambig) &rst ixpk= 3167, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1471,1480,1473,1478, igr2=1531,1532, &end # # 91 TYR HD 95 GLU QG 4.50 (# 3168:20 Unique) &rst ixpk= 3168, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1471,1480, igr2=1531,1532, &end # # 49 GLN HE2- 79 MET HG+ 6.00 (# 3169:20 Unique) &rst ixpk= 3169, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1= 782, 783, igr2=1282,1283, &end # # 0 AMB 20-2:3170 0 AMB 20-1:3170 3.50 (# 3170:20 Double Ambig) &rst ixpk= 3170, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1= 300, 301,2279,2280, igr2= 295, 296,2274,2275, &end # # 86 PHE HA 89 ILE HB 4.50 (# 3171:20 Unique) &rst ixpk= 3171, iat=1395,1434, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 101 LEU MDX 100 GLU QG 4.50 (# 3174:20 Unique) &rst ixpk= 3174, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1638,1639,1640,1642,1643,1644, igr2=1621,1622, &end # # 101 LEU MDY 100 GLU QG 3.50 (# 3175:20 Unique) &rst ixpk= 3175, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1638,1639,1640,1642,1643,1644, igr2=1621,1622, &end # # 0 AMB 20-2:3176 0 AMB 20-1:3176 3.50 (# 3176:20 Double Ambig) &rst ixpk= 3176, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.77, r4= 6.52, igr1=1636, 393, 394,2727,2728, igr2=1621,1622,2712,2713, &end # # 0 AMB 20-2:3177 0 AMB 20-1:3177 3.50 (# 3177:20 Double Ambig) &rst ixpk= 3177, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=3005,3006,3007,2401,2402,2403,2405,2406,2407,2804, 2805,2806,2808,2809,2810, igr2=3025,3026,2353,2354,2855,2856, &end # # 0 AMB 20-2:3178 0 AMB 20-1:3178 4.50 (# 3178:20 Double Ambig) &rst ixpk= 3178, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.53, r4=10.28, igr1=3005,3006,3007,2401,2402,2403,2405,2406,2407,2804, 2805,2806,2808,2809,2810, igr2=3025,3026,2353,2354,2855,2856, &end # # 0 AMB 20-2:3179 0 AMB 20-1:3179 4.50 (# 3179:20 Double Ambig) &rst ixpk= 3179, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.93, r4= 8.68, igr1=2631,2632,1659,1660,1661, igr2=2353,2354,1606,1607,1606,1607, &end # # 0 AMB 20-2:3180 0 AMB 20-1:3180 3.50 (# 3180:20 Double Ambig) &rst ixpk= 3180, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.85, r4= 7.60, igr1=1690,1691,1690,1691, 68, 69,2300, igr2=1606,1607,1606,1607,3025,3026,2353,2354, &end # # 0 AMB 20-2:3181 0 AMB 20-1:3181 3.50 (# 3181:20 Double Ambig) &rst ixpk= 3181, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=2964,2675,1667, igr2=3025,3026,2712,2713,1606,1607,1606,1607, &end # # 0 AMB 20-2:3182 0 AMB 20-1:3182 4.50 (# 3182:20 Double Ambig) &rst ixpk= 3182, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=2964,1667, igr2=3025,3026,1606,1607, &end # # 0 AMB 20-2:3183 0 AMB 20-1:3183 4.50 (# 3183:20 Double Ambig) &rst ixpk= 3183, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2601, 136, igr2=2625, 758, &end # # 103 ALA MB 97 PHE HB+ 4.50 (# 3184:20 Unique) &rst ixpk= 3184, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1659,1660,1661, igr2=1559,1560, &end # # 95 GLU HB2 95 GLU QG 3.50 (# 3186:20 Unique) &rst ixpk= 3186, iat=1528, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1531,1532, &end # # 10 VAL MG2 10 VAL HB 3.50 (# 3187:20 Unique) &rst ixpk= 3187, iat= -1, 138, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 144, 145, 146, &end # # 0 AMB 20-2:3188 10 VAL HB 3.50 (# 3188:20 Single Ambig) &rst ixpk= 3188, iat= -1, 138, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 140, 141, 142, 124, 125, 126, 128, 129, 130, &end # # 92 VAL MG1 10 VAL HB 3.50 (# 3189:20 Unique) &rst ixpk= 3189, iat= -1, 138, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1490,1491,1492, &end # # 0 AMB 20-2:3190 10 VAL HB 3.50 (# 3190:20 Single Ambig) &rst ixpk= 3190, iat= -1, 138, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1786,1787,1788,1790,1791,1792,1786,1787,1788,1790, 1791,1792, &end # # 158 PRO HB2 161 GLU QG 3.50 (# 3191:20 Unique) &rst ixpk= 3191, iat=2520, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2555,2556, &end # # 35 MET HG+ 35 MET HB3 3.50 (# 3192:20 Unique) &rst ixpk= 3192, iat= -1, 549, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 551, 552, &end # # 35 MET HG- 35 MET HB3 3.50 (# 3193:20 Unique) &rst ixpk= 3193, iat= -1, 549, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 551, 552, &end # # 76 VAL MG2 57 GLU HG+ 4.50 (# 3202:20 Unique) &rst ixpk= 3202, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1230,1231,1232, igr2= 907, 908, &end # # 23 GLU HB- 20 GLN HG+ 6.00 (# 3203:20 Unique) &rst ixpk= 3203, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1= 335, 336, igr2= 295, 296, &end # # 20 GLN QB 20 GLN HG+ 3.50 (# 3204:20 Unique) &rst ixpk= 3204, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 292, 293, igr2= 295, 296, &end # # 0 AMB 20-2:3205 20 GLN HG+ 3.50 (# 3205:20 Single Ambig) &rst ixpk= 3205, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 338, 339, 335, 336, igr2= 295, 296, &end # # 0 AMB 20-2:3206 20 GLN HG+ 4.50 (# 3206:20 Single Ambig) &rst ixpk= 3206, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 306, 307, 306, 307, igr2= 295, 296, &end # # 20 GLN HA 20 GLN HG+ 3.50 (# 3207:20 Unique) &rst ixpk= 3207, iat= 290, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 295, 296, &end # # 19 LEU HA 20 GLN HG+ 4.50 (# 3208:20 Unique) &rst ixpk= 3208, iat= 271, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 295, 296, &end # # 20 GLN HE2- 20 GLN HG+ 3.50 (# 3209:20 Unique) &rst ixpk= 3209, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 300, 301, igr2= 295, 296, &end # # 20 GLN HE2+ 20 GLN HG+ 4.50 (# 3210:20 Unique) &rst ixpk= 3210, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 300, 301, igr2= 295, 296, &end # # 20 GLN HN 20 GLN HG+ 3.50 (# 3211:20 Unique) &rst ixpk= 3211, iat= 288, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 295, 296, &end # # 20 GLN HN 20 GLN HG- 3.50 (# 3212:20 Unique) &rst ixpk= 3212, iat= 288, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 295, 296, &end # # 0 AMB 20-2:3213 0 AMB 20-1:3213 3.50 (# 3213:20 Double Ambig) &rst ixpk= 3213, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1= 300, 301,2279,2280, igr2= 295, 296,2274,2275, &end # # 0 AMB 20-2:3214 0 AMB 20-1:3214 3.50 (# 3214:20 Double Ambig) &rst ixpk= 3214, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 290,2286, igr2= 295, 296,2274,2275, &end # # 0 AMB 20-2:3215 0 AMB 20-1:3215 3.50 (# 3215:20 Double Ambig) &rst ixpk= 3215, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1=2203,2204,2232, 271, igr2=2274,2275, 295, 296, &end # # 0 AMB 20-2:3216 0 AMB 20-1:3216 3.50 (# 3216:20 Double Ambig) &rst ixpk= 3216, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=2203,2204, 306, 307, 306, 307, igr2=2274,2275, 295, 296, &end # # 0 AMB 20-2:3220 57 GLU HG- 3.50 (# 3220:20 Single Ambig) &rst ixpk= 3220, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1= 871, 872,1171,1172,1173,1175,1176,1177, igr2= 907, 908, &end # # 0 AMB 20-2:3222 0 AMB 20-1:3222 3.50 (# 3222:20 Double Ambig) &rst ixpk= 3222, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1=1222,2514,2515,2514,2515, igr2= 907, 908,2521, &end # # 0 AMB 20-2:3223 158 PRO HB2 3.50 (# 3223:20 Single Ambig) &rst ixpk= 3223, iat= -1,2520, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2514,2515,2514,2515, &end # # 104 ARG HE 44 GLN HG- 3.50 (# 3224:20 Unique) &rst ixpk= 3224, iat=1678, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 704, 705, &end # # 0 AMB 20-2:3225 44 GLN HG- 3.50 (# 3225:20 Single Ambig) &rst ixpk= 3225, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 709, 710,1000,1005, igr2= 704, 705, &end # # 44 GLN HE2- 44 GLN HG+ 3.50 (# 3226:20 Unique) &rst ixpk= 3226, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 709, 710, igr2= 704, 705, &end # # 0 AMB 20-2:3227 77 LYS QB 4.50 (# 3227:20 Single Ambig) &rst ixpk= 3227, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1222,1277, igr2=1240,1241, &end # # 136 ILE HA 0 AMB 20-1:3228 3.50 (# 3228:20 Single Ambig) &rst ixpk= 3228, iat=2158, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr2=2603,2604,2603,2604, &end # # 111 LEU HA 10 VAL HB 3.50 (# 3229:20 Unique) &rst ixpk= 3229, iat=1779, 138, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 164 LYS HN 0 AMB 20-1:3230 3.50 (# 3230:20 Single Ambig) &rst ixpk= 3230, iat=2599, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr2=2603,2604,2603,2604, &end # # 165 ILE HN 0 AMB 20-1:3231 4.50 (# 3231:20 Single Ambig) &rst ixpk= 3231, iat=2621, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr2=2603,2604,2603,2604, &end # # 79 MET HG+ 77 LYS QB 4.50 (# 3232:20 Unique) &rst ixpk= 3232, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1282,1283, igr2=1240,1241, &end # # 0 AMB 20-2:3234 0 AMB 20-1:3234 3.50 (# 3234:20 Double Ambig) &rst ixpk= 3234, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1=1746,1747, 119,2083,2084, igr2=1744, 91, &end # # 0 AMB 20-2:3235 0 AMB 20-1:3235 4.50 (# 3235:20 Double Ambig) &rst ixpk= 3235, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 714,2249, igr2= 704, 705,2274,2275, &end # # 45 PHE HN 44 GLN HG- 4.50 (# 3236:20 Unique) &rst ixpk= 3236, iat= 714, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 704, 705, &end # # 0 AMB 20-2:3237 0 AMB 20-1:3237 4.50 (# 3237:20 Double Ambig) &rst ixpk= 3237, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1=2290,2291,2292,1021,1022,1023, igr2=2274,2275, 704, 705, &end # # 0 AMB 20-2:3238 57 GLU HG- 4.50 (# 3238:20 Single Ambig) &rst ixpk= 3238, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.14, r4= 7.89, igr1=1226,1227,1228, 871, 872, 748, 749, 750, igr2= 907, 908, &end # # 0 AMB 20-2:3239 0 AMB 20-1:3239 3.50 (# 3239:20 Double Ambig) &rst ixpk= 3239, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.81, r4= 6.56, igr1= 774, 775,2496, 488, 489, 490,2552, igr2= 907, 908,2521, &end # # 144 THR MG2 143 GLN HG+ 4.50 (# 3240:20 Unique) &rst ixpk= 3240, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2290,2291,2292, igr2=2274,2275, &end # # 0 AMB 20-2:3241 44 GLN HG- 4.50 (# 3241:20 Single Ambig) &rst ixpk= 3241, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1719,1720,1721,1017,1018,1019, igr2= 704, 705, &end # # 0 AMB 20-2:3242 0 AMB 20-1:3242 3.50 (# 3242:20 Double Ambig) &rst ixpk= 3242, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1= 904, 869, 874, 875,2496, igr2= 907, 908,2521, &end # # 161 GLU HB2 158 PRO HB2 3.50 (# 3243:20 Unique) &rst ixpk= 3243, iat=2552,2520, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:3244 20 GLN HG- 3.50 (# 3244:20 Single Ambig) &rst ixpk= 3244, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 338, 339, 335, 336, igr2= 295, 296, &end # # 0 AMB 20-2:3245 180 GLN QG 6.00 (# 3245:20 Single Ambig) &rst ixpk= 3245, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1=2901,2816, igr2=2889,2890, &end # # 171 LYS HA 171 LYS HB+ 4.50 (# 3246:20 Unique) &rst ixpk= 3246, iat=2722, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2724,2725, &end # # 166 LEU MDY 171 LYS HB+ 3.50 (# 3249:20 Unique) &rst ixpk= 3249, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2649,2650,2651,2653,2654,2655, igr2=2724,2725, &end # # 166 LEU MDX 171 LYS HB+ 3.50 (# 3250:20 Unique) &rst ixpk= 3250, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2649,2650,2651,2653,2654,2655, igr2=2724,2725, &end # # 0 AMB 20-2:3251 180 GLN QG 3.50 (# 3251:20 Single Ambig) &rst ixpk= 3251, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2886,2887,2867,2868,2867,2868, igr2=2889,2890, &end # # 180 GLN HB+ 180 GLN QG 2.70 (# 3252:20 Unique) &rst ixpk= 3252, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.40, r4= 4.15, igr1=2886,2887, igr2=2889,2890, &end # # 0 AMB 20-2:3253 180 GLN QG 4.50 (# 3253:20 Single Ambig) &rst ixpk= 3253, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1= 616, 617, 618, 620, 621, 622,2956,2957,2958, igr2=2889,2890, &end # # 0 AMB 20-2:3254 0 AMB 20-1:3254 3.50 (# 3254:20 Double Ambig) &rst ixpk= 3254, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=2836,2687, igr2=2889,2890,2724,2725, &end # # 80 LEU MDY 17 MET HB- 4.50 (# 3255:20 Unique) &rst ixpk= 3255, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1303,1304,1305,1307,1308,1309, igr2= 243, 244, &end # # 80 LEU MDY 17 MET HB+ 4.50 (# 3256:20 Unique) &rst ixpk= 3256, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1303,1304,1305,1307,1308,1309, igr2= 243, 244, &end # # 17 MET HG+ 17 MET HB- 3.50 (# 3257:20 Unique) &rst ixpk= 3257, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 246, 247, igr2= 243, 244, &end # # 17 MET HG- 17 MET HB- 2.70 (# 3258:20 Unique) &rst ixpk= 3258, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.40, r4= 4.15, igr1= 246, 247, igr2= 243, 244, &end # # 17 MET HG+ 17 MET HB+ 3.50 (# 3259:20 Unique) &rst ixpk= 3259, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 246, 247, igr2= 243, 244, &end # # 0 AMB 20-2:3260 0 AMB 20-1:3260 4.50 (# 3260:20 Double Ambig) &rst ixpk= 3260, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1296,2787, igr2= 243, 244,2724,2725, &end # # 0 AMB 20-2:3261 0 AMB 20-1:3261 4.50 (# 3261:20 Double Ambig) &rst ixpk= 3261, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1315,2642, igr2= 243, 244,2724,2725, &end # # 81 LEU HA 17 MET HB- 4.50 (# 3262:20 Unique) &rst ixpk= 3262, iat=1315, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 243, 244, &end # # 0 AMB 20-2:3263 0 AMB 20-1:3263 3.50 (# 3263:20 Double Ambig) &rst ixpk= 3263, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1=1034,1035, 551, 552, igr2=1031,1032, 479, 480, &end # # 65 LYS HG- 65 LYS HB- 3.50 (# 3264:20 Unique) &rst ixpk= 3264, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1034,1035, igr2=1031,1032, &end # # 0 AMB 20-2:3266 31 MET HB- 3.50 (# 3266:20 Single Ambig) &rst ixpk= 3266, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1= 482, 483,1171,1172,1173,1175,1176,1177, igr2= 479, 480, &end # # 0 AMB 20-2:3269 0 AMB 20-1:3269 3.50 (# 3269:20 Double Ambig) &rst ixpk= 3269, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1=2906,2907,1188,1189, igr2=2903,2904,1185,1186, &end # # 0 AMB 20-2:3270 0 AMB 20-1:3270 3.50 (# 3270:20 Double Ambig) &rst ixpk= 3270, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1=2906,2907,1188,1189, igr2=2903,2904,1185,1186, &end # # 0 AMB 20-2:3272 0 AMB 20-1:3272 3.50 (# 3272:20 Double Ambig) &rst ixpk= 3272, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1=2523, 75,2675, igr2=2495, 48, 49,2724,2725, &end # # 0 AMB 20-2:3273 0 AMB 20-1:3273 6.00 (# 3273:20 Double Ambig) &rst ixpk= 3273, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.42, r4=10.17, igr1= 35, 457,2394, igr2= 48, 49, 498, 499,2587, &end # # 0 AMB 20-2:3274 0 AMB 20-1:3274 3.50 (# 3274:20 Double Ambig) &rst ixpk= 3274, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2493, 35, igr2=2495, 48, 49, &end # # 0 AMB 20-2:3275 69 PRO HB2 3.50 (# 3275:20 Single Ambig) &rst ixpk= 3275, iat= -1,1114, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1108,1109,1108,1109, &end # # 32 LYS HA 69 PRO HB2 3.50 (# 3276:20 Unique) &rst ixpk= 3276, iat= 496,1114, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 25 GLN HA 25 GLN HG- 3.50 (# 3278:20 Preassigned) &rst ixpk= 3278, iat= 368, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 373, 374, &end # # 0 AMB 20-2:3279 25 GLN HG- 3.50 (# 3279:20 Single Ambig) &rst ixpk= 3279, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 321, 315, igr2= 373, 374, &end # # 0 AMB 20-2:3280 25 GLN HG+ 3.50 (# 3280:20 Single Ambig) &rst ixpk= 3280, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 321, 315, igr2= 373, 374, &end # # 98 ARG HD+ 98 ARG HB- 4.50 (# 3281:20 Unique) &rst ixpk= 3281, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1585,1586, igr2=1579,1580, &end # # 98 ARG HD- 98 ARG HB- 3.50 (# 3282:20 Unique) &rst ixpk= 3282, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1585,1586, igr2=1579,1580, &end # # 0 AMB 20-2:3283 0 AMB 20-1:3283 3.50 (# 3283:20 Double Ambig) &rst ixpk= 3283, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 530,1053, igr2= 589, 590,1031,1032, &end # # 25 GLN HA 25 GLN HG+ 3.50 (# 3284:20 Preassigned) &rst ixpk= 3284, iat= 368, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 373, 374, &end # # 0 AMB 20-2:3285 0 AMB 20-1:3285 3.50 (# 3285:20 Double Ambig) &rst ixpk= 3285, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2493, 980, igr2=2496,1031,1032, &end # # 0 AMB 20-2:3286 0 AMB 20-1:3286 3.50 (# 3286:20 Double Ambig) &rst ixpk= 3286, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 496, 426, igr2=1115, 479, 480, &end # # 0 AMB 20-2:3287 69 PRO HB2 3.50 (# 3287:20 Single Ambig) &rst ixpk= 3287, iat= -1,1114, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 501, 502,1171,1172,1173,1175,1176,1177, &end # # 0 AMB 20-2:3288 185 VAL HB 2.70 (# 3288:20 Single Ambig) &rst ixpk= 3288, iat= -1,2987, r1= 0.00, r2= 1.80, r3= 4.09, r4= 4.84, igr1=2989,2990,2991,2993,2994,2995,2989,2990,2991,2993, 2994,2995, &end # # 101 LEU MDX 98 ARG HB+ 3.50 (# 3289:20 Unique) &rst ixpk= 3289, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1638,1639,1640,1642,1643,1644, igr2=1579,1580, &end # # 0 AMB 20-2:3292 0 AMB 20-1:3292 3.50 (# 3292:20 Double Ambig) &rst ixpk= 3292, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.24, r4= 6.99, igr1=1034,1035,1171,1172,1173,1175,1176,1177, igr2=1031,1032, 479, 480, &end # # 137 GLY HN 0 AMB 20-1:3293 4.50 (# 3293:20 Single Ambig) &rst ixpk= 3293, iat=2175, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr2=2603,2604,2603,2604, &end # # 0 AMB 20-2:3294 0 AMB 20-1:3294 4.50 (# 3294:20 Double Ambig) &rst ixpk= 3294, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 697,2537, igr2= 704, 705,2520, &end # # 0 AMB 20-2:3295 0 AMB 20-1:3295 4.50 (# 3295:20 Double Ambig) &rst ixpk= 3295, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.07, r4= 7.82, igr1=2537,2358,2359, igr2=2521,2274,2275,2274,2275, &end # # 44 GLN HE2+ 44 GLN HG- 3.50 (# 3296:20 Unique) &rst ixpk= 3296, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 709, 710, igr2= 704, 705, &end # # 77 LYS HN 77 LYS QB 3.50 (# 3297:20 Unique) &rst ixpk= 3297, iat=1236, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1240,1241, &end # # 25 GLN HN 25 GLN HG+ 3.50 (# 3298:20 Unique) &rst ixpk= 3298, iat= 366, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 373, 374, &end # # 25 GLN HE2+ 25 GLN HG+ 3.50 (# 3299:20 Unique) &rst ixpk= 3299, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 378, 379, igr2= 373, 374, &end # # 180 GLN HE2- 180 GLN QG 3.50 (# 3300:20 Unique) &rst ixpk= 3300, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2894,2895, igr2=2889,2890, &end # # 181 LYS HN 180 GLN QG 4.50 (# 3301:20 Unique) &rst ixpk= 3301, iat=2899, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2889,2890, &end # # 0 AMB 20-2:3302 180 GLN QG 6.00 (# 3302:20 Single Ambig) &rst ixpk= 3302, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1=2863,2834, igr2=2889,2890, &end # # 0 AMB 20-2:3303 171 LYS HB+ 4.50 (# 3303:20 Single Ambig) &rst ixpk= 3303, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2720,2671, igr2=2724,2725, &end # # 0 AMB 20-2:3304 180 GLN QG 3.50 (# 3304:20 Single Ambig) &rst ixpk= 3304, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.43, r4= 6.18, igr1=2894,2895,2826,2824,2828,2822,2830, igr2=2889,2890, &end # # 0 AMB 20-2:3306 25 GLN HG+ 3.50 (# 3306:20 Single Ambig) &rst ixpk= 3306, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 378, 379, 354, 362, igr2= 373, 374, &end # # 0 AMB 20-2:3307 25 GLN HG- 3.50 (# 3307:20 Single Ambig) &rst ixpk= 3307, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 378, 379, 354, 362, igr2= 373, 374, &end # # 25 GLN HN 25 GLN HG- 3.50 (# 3308:20 Unique) &rst ixpk= 3308, iat= 366, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 373, 374, &end # # 0 AMB 20-2:3309 0 AMB 20-1:3309 2.70 (# 3309:20 Double Ambig) &rst ixpk= 3309, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.59, r4= 5.34, igr1=2593,2594,2595,1188,1189,2589,2590,2591, igr2=2587,1185,1186, &end # # 0 AMB 20-2:3310 0 AMB 20-1:3310 6.00 (# 3310:20 Double Ambig) &rst ixpk= 3310, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1097,2785, igr2=1115,2724,2725, &end # # 0 AMB 20-2:3312 0 AMB 20-1:3312 3.50 (# 3312:20 Double Ambig) &rst ixpk= 3312, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1= 709, 710,1000,1005, igr2= 701, 702, 701, 702, &end # # 44 GLN HE2- 0 AMB 20-1:3313 3.50 (# 3313:20 Single Ambig) &rst ixpk= 3313, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 709, 710, igr2= 701, 702, 701, 702, &end # # 0 AMB 20-2:3314 0 AMB 20-1:3314 3.50 (# 3314:20 Double Ambig) &rst ixpk= 3314, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 709, 710, 160, 164, 162, igr2= 701, 702, 701, 702, 551, 552, &end # # 44 GLN HE2+ 44 GLN HB- 3.50 (# 3315:20 Unique) &rst ixpk= 3315, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 709, 710, igr2= 701, 702, &end # # 0 AMB 20-2:3316 0 AMB 20-1:3316 3.50 (# 3316:20 Double Ambig) &rst ixpk= 3316, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2899,2693,2701, igr2=2903,2904, 387, 388, &end # # 68 ASP HN 66 TRP HB3 4.50 (# 3317:20 Unique) &rst ixpk= 3317, iat=1095,1054, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 68 ASP HN 66 TRP HB2 4.50 (# 3318:20 Unique) &rst ixpk= 3318, iat=1095,1053, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:3319 66 TRP HB2 6.00 (# 3319:20 Single Ambig) &rst ixpk= 3319, iat= -1,1053, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1027,1062, &end # # 148 GLN HE2+ 148 GLN HB- 4.50 (# 3320:20 Unique) &rst ixpk= 3320, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2358,2359, igr2=2350,2351, &end # # 0 AMB 20-2:3321 148 GLN HB- 4.50 (# 3321:20 Single Ambig) &rst ixpk= 3321, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=2358,2359,2363,2421, igr2=2350,2351, &end # # 0 AMB 20-2:3322 148 GLN HB+ 4.50 (# 3322:20 Single Ambig) &rst ixpk= 3322, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=2358,2359,2363,2421, igr2=2350,2351, &end # # 95 GLU HN 95 GLU HB2 3.50 (# 3324:20 Unique) &rst ixpk= 3324, iat=1524,1528, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:3325 0 AMB 20-1:3325 3.50 (# 3325:20 Double Ambig) &rst ixpk= 3325, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1=1539,1565,1569,1563,1571, igr2=1528,1749,1750, &end # # 0 AMB 20-2:3326 0 AMB 20-1:3326 4.50 (# 3326:20 Double Ambig) &rst ixpk= 3326, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1=1213, 494,1458,1459, igr2= 874, 875, 504, 505,1440,1441, &end # # 0 AMB 20-2:3327 0 AMB 20-1:3327 4.50 (# 3327:20 Double Ambig) &rst ixpk= 3327, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 494,1458,1459, igr2= 504, 505,1440,1441, &end # # 0 AMB 20-2:3328 0 AMB 20-1:3328 3.50 (# 3328:20 Double Ambig) &rst ixpk= 3328, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1= 782, 783, 782, 783,2279,2280, igr2= 874, 875,2218,2219, &end # # 130 ASP HN 129 LYS QD 4.50 (# 3329:20 Unique) &rst ixpk= 3329, iat=2042, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2030,2031, &end # # 0 AMB 20-2:3330 0 AMB 20-1:3330 3.50 (# 3330:20 Double Ambig) &rst ixpk= 3330, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 73, 563, igr2= 54, 55, 573, 574, &end # # 0 AMB 20-2:3331 135 ILE HG1- 4.50 (# 3331:20 Single Ambig) &rst ixpk= 3331, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2156,1853, igr2=2147,2148, &end # # 0 AMB 20-2:3332 135 ILE HG1+ 4.50 (# 3332:20 Single Ambig) &rst ixpk= 3332, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2156,1853, igr2=2147,2148, &end # # 66 TRP HZ2 65 LYS QD 3.50 (# 3333:20 Unique) &rst ixpk= 3333, iat=1062, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1037,1038, &end # # 0 AMB 20-2:3334 0 AMB 20-1:3334 3.50 (# 3334:20 Double Ambig) &rst ixpk= 3334, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1181,2470, igr2=1191,1192,2147,2148, &end # # 0 AMB 20-2:3335 0 AMB 20-1:3335 6.00 (# 3335:20 Double Ambig) &rst ixpk= 3335, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.49, r4= 9.24, igr1=2899,1133, igr2=2909,2910,1191,1192, &end # # 0 AMB 20-2:3337 109 LYS QD 6.00 (# 3337:20 Single Ambig) &rst ixpk= 3337, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1=1739,2073, igr2=1749,1750, &end # # 97 PHE HZ 109 LYS QD 4.50 (# 3338:20 Unique) &rst ixpk= 3338, iat=1567, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1749,1750, &end # # 0 AMB 20-2:3339 0 AMB 20-1:3339 3.50 (# 3339:20 Double Ambig) &rst ixpk= 3339, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=2020,2695,2699,2693,2701,2697, igr2=2030,2031,2218,2219, &end # # 0 AMB 20-2:3340 0 AMB 20-1:3340 3.50 (# 3340:20 Double Ambig) &rst ixpk= 3340, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1= 383,2761,2742,2783, igr2= 393, 394,2771,2772, &end # # 75 HIS HD2 77 LYS QD 3.50 (# 3342:20 Unique) &rst ixpk= 3342, iat=1216, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1246,1247, &end # # 0 AMB 20-2:3343 19 LEU MDX 3.50 (# 3343:20 Single Ambig) &rst ixpk= 3343, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 354, 362, 269, igr2= 278, 279, 280, 282, 283, 284, &end # # 0 AMB 20-2:3344 0 AMB 20-1:3344 3.50 (# 3344:20 Double Ambig) &rst ixpk= 3344, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1= 585, 346, igr2= 595, 596, 278, 279, 280, 282, 283, 284, &end # # 16 SER HG 19 LEU MDX 4.50 (# 3345:20 Unique) &rst ixpk= 3345, iat= 235, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 278, 279, 280, 282, 283, 284, &end # # 15 GLY HN 19 LEU MDX 4.50 (# 3346:20 Unique) &rst ixpk= 3346, iat= 221, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 278, 279, 280, 282, 283, 284, &end # # 0 AMB 20-2:3348 19 LEU MDX 3.50 (# 3348:20 Single Ambig) &rst ixpk= 3348, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2695,2699,2697, igr2= 278, 279, 280, 282, 283, 284, &end # # 27 ILE HN 19 LEU MDX 4.50 (# 3349:20 Unique) &rst ixpk= 3349, iat= 405, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 278, 279, 280, 282, 283, 284, &end # # 20 GLN HN 23 GLU HB+ 6.00 (# 3350:20 Unique) &rst ixpk= 3350, iat= 288, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2= 335, 336, &end # # 0 AMB 20-2:3351 114 ILE HG1- 4.50 (# 3351:20 Single Ambig) &rst ixpk= 3351, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2156,1853, igr2=1844,1845, &end # # 183 ILE HN 183 ILE HG1+ 3.50 (# 3352:20 Preassigned) &rst ixpk= 3352, iat=2943, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2953,2954, &end # # 0 AMB 20-2:3353 183 ILE HG1+ 4.50 (# 3353:20 Single Ambig) &rst ixpk= 3353, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2921,2983, igr2=2953,2954, &end # # 0 AMB 20-2:3354 9 LEU HG 3.50 (# 3354:20 Single Ambig) &rst ixpk= 3354, iat= -1, 122, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 134,1796, &end # # 20 GLN HN 19 LEU MDY 3.50 (# 3355:20 Unique) &rst ixpk= 3355, iat= 288, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 278, 279, 280, 282, 283, 284, &end # # 169 PHE HD 19 LEU MDY 3.50 (# 3356:20 Unique) &rst ixpk= 3356, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2693,2701, igr2= 278, 279, 280, 282, 283, 284, &end # # 0 AMB 20-2:3357 0 AMB 20-1:3357 3.50 (# 3357:20 Double Ambig) &rst ixpk= 3357, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.24, r4= 6.99, igr1=2695,2699,2697, 467, igr2= 278, 279, 280, 282, 283, 284,2166,2167, &end # # 0 AMB 20-2:3358 0 AMB 20-1:3358 3.50 (# 3358:20 Double Ambig) &rst ixpk= 3358, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2073,2621,1739, igr2=2083,2084,2609,2610, &end # # 0 AMB 20-2:3359 0 AMB 20-1:3359 3.50 (# 3359:20 Double Ambig) &rst ixpk= 3359, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.47, r4= 7.22, igr1= 354, 362, 269,2124,2133, igr2= 278, 279, 280, 282, 283, 284,2166,2167, &end # # 106 ASP HN 105 PRO QG 3.50 (# 3360:20 Unique) &rst ixpk= 3360, iat=1703, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1693,1694, &end # # 186 ILE HN 186 ILE HG1- 3.50 (# 3361:20 Unique) &rst ixpk= 3361, iat=2999, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=3009,3010, &end # # 183 ILE HN 183 ILE HG1- 3.50 (# 3362:20 Preassigned) &rst ixpk= 3362, iat=2943, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2953,2954, &end # # 0 AMB 20-2:3363 19 LEU MDY 4.50 (# 3363:20 Single Ambig) &rst ixpk= 3363, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 346, 209, igr2= 278, 279, 280, 282, 283, 284, &end # # 0 AMB 20-2:3368 0 AMB 20-1:3368 4.50 (# 3368:20 Double Ambig) &rst ixpk= 3368, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1524,2182, igr2=1582,1583,2647, &end # # 0 AMB 20-2:3369 0 AMB 20-1:3369 6.00 (# 3369:20 Double Ambig) &rst ixpk= 3369, iat= -1, -1, r1= 0.00, r2= 1.80, r3=10.19, r4=10.94, igr1= 170,1777, igr2=1786,1787,1788,1790,1791,1792,1786,1787,1788,1790, 1791,1792, &end # # 0 AMB 20-2:3370 0 AMB 20-1:3370 4.50 (# 3370:20 Double Ambig) &rst ixpk= 3370, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.39, r4= 9.14, igr1=1796,2137, 134, igr2=1786,1787,1788,1790,1791,1792,1786,1787,1788,1790, 1791,1792,2166,2167, &end # # 0 AMB 20-2:3371 9 LEU MDX 6.00 (# 3371:20 Single Ambig) &rst ixpk= 3371, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.08, r4= 9.83, igr1= 134,1796, igr2= 124, 125, 126, 128, 129, 130, &end # # 0 AMB 20-2:3372 9 LEU MDX 6.00 (# 3372:20 Single Ambig) &rst ixpk= 3372, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.08, r4= 9.83, igr1= 150, 115, igr2= 124, 125, 126, 128, 129, 130, &end # # 0 AMB 20-2:3373 9 LEU MDX 3.50 (# 3373:20 Single Ambig) &rst ixpk= 3373, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 724, 728, 162, 160, 164, igr2= 124, 125, 126, 128, 129, 130, &end # # 0 AMB 20-2:3376 175 LEU HG 4.50 (# 3376:20 Single Ambig) &rst ixpk= 3376, iat= -1,2802, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2795,2848, &end # # 0 AMB 20-2:3378 0 AMB 20-1:3378 3.50 (# 3378:20 Double Ambig) &rst ixpk= 3378, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.24, r4= 6.99, igr1=1563,1571,1332,2020, igr2=2064,2065,1322,1323,1324,1326,1327,1328, &end # # 81 LEU HN 81 LEU MDX 3.50 (# 3379:20 Unique) &rst ixpk= 3379, iat=1313, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1322,1323,1324,1326,1327,1328, &end # # 0 AMB 20-2:3380 0 AMB 20-1:3380 4.50 (# 3380:20 Double Ambig) &rst ixpk= 3380, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.18, r4= 8.93, igr1= 832,2116, igr2=1322,1323,1324,1326,1327,1328,1786,1787,1788,1790, 1791,1792,1786,1787,1788,1790,1791,1792, &end # # 0 AMB 20-2:3383 0 AMB 20-1:3383 3.50 (# 3383:20 Double Ambig) &rst ixpk= 3383, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=2720,2894,2895,2671,2257,2261, igr2=2727,2728, 614,2399, &end # # 0 AMB 20-2:3384 73 LEU MDX 4.50 (# 3384:20 Single Ambig) &rst ixpk= 3384, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1=1162, 199, 203, igr2=1171,1172,1173,1175,1176,1177, &end # # 28 LEU HN 28 LEU MDX 3.50 (# 3386:20 Unique) &rst ixpk= 3386, iat= 424, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 433, 434, 435, 437, 438, 439, &end # # 0 AMB 20-2:3387 28 LEU MDX 4.50 (# 3387:20 Single Ambig) &rst ixpk= 3387, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1= 378, 379, 199, 203, igr2= 433, 434, 435, 437, 438, 439, &end # # 0 AMB 20-2:3388 73 LEU MDX 4.50 (# 3388:20 Single Ambig) &rst ixpk= 3388, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 494,1143, igr2=1171,1172,1173,1175,1176,1177, &end # # 0 AMB 20-2:3390 0 AMB 20-1:3390 4.50 (# 3390:20 Double Ambig) &rst ixpk= 3390, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.47, r4= 8.22, igr1=1575, 378, 379, igr2=1638,1639,1640,1642,1643,1644, 431, &end # # 0 AMB 20-2:3391 101 LEU MDX 4.50 (# 3391:20 Single Ambig) &rst ixpk= 3391, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1588,1629, igr2=1638,1639,1640,1642,1643,1644, &end # # 0 AMB 20-2:3392 0 AMB 20-1:3392 4.50 (# 3392:20 Double Ambig) &rst ixpk= 3392, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.84, r4= 8.59, igr1= 356, 360,1539, 358, igr2= 431,1638,1639,1640,1642,1643,1644, &end # # 0 AMB 20-2:3394 28 LEU HG 4.50 (# 3394:20 Single Ambig) &rst ixpk= 3394, iat= -1, 431, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 378, 379, 199, 203, 354, 362, &end # # 0 AMB 20-2:3395 28 LEU HG 6.00 (# 3395:20 Single Ambig) &rst ixpk= 3395, iat= -1, 431, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1= 356, 360, 358, &end # # 148 GLN HE2- 165 ILE HG1- 6.00 (# 3397:20 Unique) &rst ixpk= 3397, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1=2358,2359, igr2=2631,2632, &end # # 83 THR HN 82 LEU MDX 3.50 (# 3398:20 Unique) &rst ixpk= 3398, iat=1351, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1341,1342,1343,1345,1346,1347, &end # # 0 AMB 20-2:3399 175 LEU MDX 4.50 (# 3399:20 Single Ambig) &rst ixpk= 3399, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2848,2795, igr2=2804,2805,2806,2808,2809,2810, &end # # 0 AMB 20-2:3402 0 AMB 20-1:3402 3.50 (# 3402:20 Double Ambig) &rst ixpk= 3402, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2720,2671, 925, 929, igr2=2727,2728,1169, &end # # 82 LEU HN 82 LEU MDX 3.50 (# 3403:20 Preassigned) &rst ixpk= 3403, iat=1332, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1341,1342,1343,1345,1346,1347, &end # # 0 AMB 20-2:3404 166 LEU MDX 4.50 (# 3404:20 Single Ambig) &rst ixpk= 3404, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2742,2783, igr2=2649,2650,2651,2653,2654,2655, &end # # 29 ASP HN 28 LEU MDX 6.00 (# 3406:20 Unique) &rst ixpk= 3406, iat= 443, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr2= 433, 434, 435, 437, 438, 439, &end # # 0 AMB 20-2:3407 166 LEU MDX 4.50 (# 3407:20 Single Ambig) &rst ixpk= 3407, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2659,2640, igr2=2649,2650,2651,2653,2654,2655, &end # # 0 AMB 20-2:3408 0 AMB 20-1:3408 4.50 (# 3408:20 Double Ambig) &rst ixpk= 3408, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1=2795, 607, igr2=2649,2650,2651,2653,2654,2655, 616, 617, 618, 620, 621, 622, &end # # 0 AMB 20-2:3409 0 AMB 20-1:3409 3.50 (# 3409:20 Double Ambig) &rst ixpk= 3409, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.84, r4= 8.59, igr1=2894,2895, 726, 724, 728, 201,2671, igr2= 616, 617, 618, 620, 621, 622, 433, 434, 435, 437, 438, 439,2649,2650,2651,2653,2654,2655, &end # # 157 LYS HN 157 LYS HG- 4.50 (# 3410:20 Unique) &rst ixpk= 3410, iat=2491, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2498,2499, &end # # 76 VAL MG1 0 AMB 20-1:3411 3.50 (# 3411:20 Single Ambig) &rst ixpk= 3411, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1226,1227,1228, igr2=1224,1262, &end # # 76 VAL MG2 76 VAL HB 3.50 (# 3412:20 Unique) &rst ixpk= 3412, iat= -1,1224, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1230,1231,1232, &end # # 0 AMB 20-2:3413 0 AMB 20-1:3413 3.50 (# 3413:20 Double Ambig) &rst ixpk= 3413, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.14, r4= 7.89, igr1=2649,2650,2651,2653,2654,2655, 433, 434, 435, 437, 438, 439,1303,1304,1305,1307,1308,1309, igr2=2730,2731,1224,1262, &end # # 0 AMB 20-2:3414 0 AMB 20-1:3414 3.50 (# 3414:20 Double Ambig) &rst ixpk= 3414, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.43, r4= 6.18, igr1= 433, 434, 435, 437, 438, 439,1301, igr2=1224,1262, &end # # 0 AMB 20-2:3417 96 VAL HB 3.50 (# 3417:20 Single Ambig) &rst ixpk= 3417, iat= -1,1543, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1549,1550,1551, 140, 141, 142, 760, 761, 762, 764, 765, 766, &end # # 0 AMB 20-2:3418 96 VAL HB 3.50 (# 3418:20 Single Ambig) &rst ixpk= 3418, iat= -1,1543, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1545,1546,1547, 144, 145, 146, &end # # 0 AMB 20-2:3419 0 AMB 20-1:3419 3.50 (# 3419:20 Double Ambig) &rst ixpk= 3419, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1=1021,1022,1023,3009,3010, igr2=1015,2987, &end # # 32 LYS QE 32 LYS HB- 4.50 (# 3420:20 Unique) &rst ixpk= 3420, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 507, 508, igr2= 498, 499, &end # # 0 AMB 20-2:3421 0 AMB 20-1:3421 3.50 (# 3421:20 Double Ambig) &rst ixpk= 3421, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.14, r4= 7.89, igr1= 57, 58,2311,2312,2774,2775, 396, 397,2690, igr2= 48, 49,2302,2303,2765,2766, 387, 388, &end # # 44 GLN HG+ 0 AMB 20-1:3422 3.50 (# 3422:20 Single Ambig) &rst ixpk= 3422, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 704, 705, igr2= 701, 702, 701, 702, &end # # 0 AMB 20-2:3423 32 LYS HB- 3.50 (# 3423:20 Single Ambig) &rst ixpk= 3423, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1= 501, 502,1171,1172,1173,1175,1176,1177, igr2= 498, 499, &end # # 0 AMB 20-2:3424 0 AMB 20-1:3424 3.50 (# 3424:20 Double Ambig) &rst ixpk= 3424, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=2186,2906,2907,2989,2990,2991,2993,2994,2995,2989, 2990,2991,2993,2994,2995, igr2=2212,2213,2925,2926, &end # # 0 AMB 20-2:3425 0 AMB 20-1:3425 2.70 (# 3425:20 Double Ambig) &rst ixpk= 3425, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.91, r4= 5.66, igr1=2727,2728,2305,2306,2768,2769, igr2=2730,2731,2302,2303,2765,2766, &end # # 0 AMB 20-2:3426 0 AMB 20-1:3426 2.70 (# 3426:20 Double Ambig) &rst ixpk= 3426, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=2305,2306,2305,2306,1167, igr2=2302,2303,1224, &end # # 0 AMB 20-2:3428 105 PRO HB3 3.50 (# 3428:20 Single Ambig) &rst ixpk= 3428, iat= -1,1697, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1690,1691,1690,1691, &end # # 0 AMB 20-2:3429 0 AMB 20-1:3429 3.50 (# 3429:20 Double Ambig) &rst ixpk= 3429, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.85, r4= 7.60, igr1= 994, 995, 971, 972,1029,1108,1109,1117, igr2= 701, 702, 701, 702,1015, 551, 552, &end # # 61 SER HA 64 VAL HB 3.50 (# 3430:20 Unique) &rst ixpk= 3430, iat= 969,1015, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:3431 0 AMB 20-1:3431 3.50 (# 3431:20 Double Ambig) &rst ixpk= 3431, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 306, 307,1183, igr2= 312,1224, &end # # 0 AMB 20-2:3432 0 AMB 20-1:3432 2.70 (# 3432:20 Double Ambig) &rst ixpk= 3432, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.59, r4= 5.34, igr1=1017,1018,1019,1490,1491,1492, 760, 761, 762, 764, 765, 766, igr2=1015,1543, &end # # 21 PRO QG 21 PRO HB3 2.70 (# 3433:20 Unique) &rst ixpk= 3433, iat= -1, 313, r1= 0.00, r2= 1.80, r3= 3.03, r4= 3.78, igr1= 309, 310, &end # # 35 MET HB3 35 MET HG- 6.00 (# 3436:20 Unique) &rst ixpk= 3436, iat= 549, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2= 551, 552, &end # # 21 PRO HD+ 21 PRO HB3 4.50 (# 3437:20 Unique) &rst ixpk= 3437, iat= -1, 313, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 306, 307, &end # # 0 AMB 20-2:3438 21 PRO HB3 3.50 (# 3438:20 Single Ambig) &rst ixpk= 3438, iat= -1, 313, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 306, 307, 306, 307, &end # # 72 LEU MDX 66 TRP HB3 4.50 (# 3440:20 Unique) &rst ixpk= 3440, iat= -1,1054, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1152,1153,1154,1156,1157,1158, &end # # 72 LEU MDX 66 TRP HB2 4.50 (# 3441:20 Unique) &rst ixpk= 3441, iat= -1,1053, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1152,1153,1154,1156,1157,1158, &end # # 72 LEU MDY 66 TRP HB2 3.50 (# 3442:20 Unique) &rst ixpk= 3442, iat= -1,1053, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1152,1153,1154,1156,1157,1158, &end # # 72 LEU MDY 66 TRP HB3 3.50 (# 3443:20 Unique) &rst ixpk= 3443, iat= -1,1054, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1152,1153,1154,1156,1157,1158, &end # # 71 ALA MB 66 TRP HB3 4.50 (# 3444:20 Unique) &rst ixpk= 3444, iat= -1,1054, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1137,1138,1139, &end # # 0 AMB 20-2:3445 66 TRP HB3 4.50 (# 3445:20 Single Ambig) &rst ixpk= 3445, iat= -1,1054, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1150,1031,1032, &end # # 68 ASP QB 66 TRP HB3 3.50 (# 3446:20 Unique) &rst ixpk= 3446, iat= -1,1054, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1099,1100, &end # # 68 ASP QB 66 TRP HB2 4.50 (# 3447:20 Unique) &rst ixpk= 3447, iat= -1,1053, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1099,1100, &end # # 34 VAL MG2 34 VAL HB 3.50 (# 3448:20 Unique) &rst ixpk= 3448, iat= -1, 532, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 538, 539, 540, &end # # 92 VAL MG2 92 VAL HB 3.50 (# 3449:20 Unique) &rst ixpk= 3449, iat= -1,1488, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1494,1495,1496, &end # # 92 VAL MG1 92 VAL HB 3.50 (# 3450:20 Unique) &rst ixpk= 3450, iat= -1,1488, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1490,1491,1492, &end # # 0 AMB 20-2:3451 92 VAL HB 3.50 (# 3451:20 Single Ambig) &rst ixpk= 3451, iat= -1,1488, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 179, 180, 181, 183, 184, 185,1436,1437,1438, 140, 141, 142,2060,2061,2062,1549,1550,1551, &end # # 89 ILE HA 92 VAL HB 3.50 (# 3452:20 Unique) &rst ixpk= 3452, iat=1432,1488, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 153 LYS HG+ 153 LYS HB+ 3.50 (# 3453:20 Unique) &rst ixpk= 3453, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2435,2436, igr2=2432,2433, &end # # 67 LYS HG+ 67 LYS QB 3.50 (# 3454:20 Unique) &rst ixpk= 3454, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1080,1081, igr2=1077,1078, &end # # 67 LYS HG- 67 LYS QB 3.50 (# 3455:20 Unique) &rst ixpk= 3455, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1080,1081, igr2=1077,1078, &end # # 0 AMB 20-2:3456 133 ARG HB2 3.50 (# 3456:20 Single Ambig) &rst ixpk= 3456, iat= -1,2096, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1828,1829,1830,2060,2061,2062,1436,1437,1438, &end # # 153 LYS HG- 153 LYS HB+ 3.50 (# 3457:20 Unique) &rst ixpk= 3457, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2435,2436, igr2=2432,2433, &end # # 153 LYS HG- 153 LYS HB- 3.50 (# 3458:20 Unique) &rst ixpk= 3458, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2435,2436, igr2=2432,2433, &end # # 153 LYS HG+ 153 LYS HB- 3.50 (# 3459:20 Unique) &rst ixpk= 3459, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2435,2436, igr2=2432,2433, &end # # 0 AMB 20-2:3460 0 AMB 20-1:3460 3.50 (# 3460:20 Double Ambig) &rst ixpk= 3460, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.27, r4= 7.02, igr1=1982,1983,1984,1825,1826,2079,2080,2081,2150,2151, 2152, igr2=2096,2432,2433, &end # # 153 LYS HE+ 153 LYS HB+ 4.50 (# 3461:20 Unique) &rst ixpk= 3461, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2441,2442, igr2=2432,2433, &end # # 153 LYS HE+ 153 LYS HB- 4.50 (# 3462:20 Unique) &rst ixpk= 3462, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2441,2442, igr2=2432,2433, &end # # 0 AMB 20-2:3463 0 AMB 20-1:3463 3.50 (# 3463:20 Double Ambig) &rst ixpk= 3463, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 477,2567,2568, igr2= 532,2552, &end # # 67 LYS QB 66 TRP HB3 6.00 (# 3467:20 Unique) &rst ixpk= 3467, iat= -1,1054, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1077,1078, &end # # 0 AMB 20-2:3468 0 AMB 20-1:3468 3.50 (# 3468:20 Double Ambig) &rst ixpk= 3468, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1=2531,2532,2533,1188,1189, igr2=2416,1207,1208, &end # # 34 VAL MG1 34 VAL HB 3.50 (# 3469:20 Unique) &rst ixpk= 3469, iat= -1, 532, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 534, 535, 536, &end # # 161 GLU QG 161 GLU HB2 2.70 (# 3470:20 Unique) &rst ixpk= 3470, iat= -1,2552, r1= 0.00, r2= 1.80, r3= 3.03, r4= 3.78, igr1=2555,2556, &end # # 0 AMB 20-2:3471 31 MET HG+ 3.50 (# 3471:20 Single Ambig) &rst ixpk= 3471, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1= 465, 469, 160, 164, 162, igr2= 482, 483, &end # # 0 AMB 20-2:3472 0 AMB 20-1:3472 4.50 (# 3472:20 Double Ambig) &rst ixpk= 3472, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=3033, 494, igr2=3022,3023, 482, 483, &end # # 118 GLU HG+ 118 GLU HB3 2.70 (# 3473:20 Unique) &rst ixpk= 3473, iat= -1,1891, r1= 0.00, r2= 1.80, r3= 3.03, r4= 3.78, igr1=1893,1894, &end # # 31 MET HB- 31 MET HG+ 3.50 (# 3475:20 Unique) &rst ixpk= 3475, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 479, 480, igr2= 482, 483, &end # # 161 GLU QG 161 GLU HB3 3.50 (# 3476:20 Unique) &rst ixpk= 3476, iat= -1,2553, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2555,2556, &end # # 148 GLN HG- 148 GLN HB+ 2.70 (# 3477:20 Unique) &rst ixpk= 3477, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.40, r4= 4.15, igr1=2353,2354, igr2=2350,2351, &end # # 0 AMB 20-2:3478 31 MET HG+ 3.50 (# 3478:20 Single Ambig) &rst ixpk= 3478, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1= 479, 480, 488, 489, 490, igr2= 482, 483, &end # # 0 AMB 20-2:3479 31 MET HG- 3.50 (# 3479:20 Single Ambig) &rst ixpk= 3479, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1= 479, 480, 488, 489, 490, igr2= 482, 483, &end # # 0 AMB 20-2:3480 31 MET HG- 3.50 (# 3480:20 Single Ambig) &rst ixpk= 3480, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1=1847,1848,1849,1844,1845, igr2= 482, 483, &end # # 148 GLN HG- 148 GLN HB- 3.50 (# 3483:20 Unique) &rst ixpk= 3483, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2353,2354, igr2=2350,2351, &end # # 0 AMB 20-2:3484 0 AMB 20-1:3484 3.50 (# 3484:20 Double Ambig) &rst ixpk= 3484, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1=1188,1189,2531,2532,2533, igr2=1207,1208,2415, &end # # 0 AMB 20-2:3486 17 MET HG+ 3.50 (# 3486:20 Single Ambig) &rst ixpk= 3486, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1= 243, 244, 252, 253, 254, igr2= 246, 247, &end # # 17 MET HB- 17 MET HG+ 3.50 (# 3487:20 Unique) &rst ixpk= 3487, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 243, 244, igr2= 246, 247, &end # # 80 LEU QB 17 MET HG- 4.50 (# 3491:20 Unique) &rst ixpk= 3491, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1298,1299, igr2= 246, 247, &end # # 0 AMB 20-2:3492 17 MET HG+ 4.50 (# 3492:20 Single Ambig) &rst ixpk= 3492, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 258, 300, 301, igr2= 246, 247, &end # # 0 AMB 20-2:3493 0 AMB 20-1:3493 3.50 (# 3493:20 Double Ambig) &rst ixpk= 3493, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.77, r4= 6.52, igr1= 258,2970,2979, 300, 301, igr2= 246, 247,3022,3023, &end # # 0 AMB 20-2:3495 89 ILE HG1- 4.50 (# 3495:20 Single Ambig) &rst ixpk= 3495, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1436,1437,1438,1828,1829,1830, igr2=1440,1441, &end # # 0 AMB 20-2:3496 0 AMB 20-1:3496 3.50 (# 3496:20 Double Ambig) &rst ixpk= 3496, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.77, r4= 6.52, igr1=1678, 782, 783, 82, 83, igr2=1669,1670, 774, 775, &end # # 0 AMB 20-2:3497 49 GLN QB 3.50 (# 3497:20 Single Ambig) &rst ixpk= 3497, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 770, 787, igr2= 774, 775, &end # # 175 LEU MDY 178 GLU QB 3.50 (# 3500:20 Unique) &rst ixpk= 3500, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2804,2805,2806,2808,2809,2810, igr2=2852,2853, &end # # 175 LEU MDX 178 GLU QB 3.50 (# 3501:20 Unique) &rst ixpk= 3501, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2804,2805,2806,2808,2809,2810, igr2=2852,2853, &end # # 0 AMB 20-2:3502 0 AMB 20-1:3502 2.70 (# 3502:20 Double Ambig) &rst ixpk= 3502, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.51, r4= 7.26, igr1=2221,2222, 57, 58,2441,2442,2033,2034, 877, 878, 396, 397, 641, 642, igr2=2218,2219, 54, 55,2438,2439,2030,2031, 874, 875, 393, 394,1083,1084, &end # # 0 AMB 20-2:3505 0 AMB 20-1:3505 2.70 (# 3505:20 Double Ambig) &rst ixpk= 3505, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.03, r4= 5.78, igr1=2435,2436, 871, 872,2677,2678,2679, igr2=2438,2439, 874, 875,2218,2219, &end # # 0 AMB 20-2:3507 89 ILE HG1+ 3.50 (# 3507:20 Single Ambig) &rst ixpk= 3507, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1= 179, 180, 181, 183, 184, 185,1436,1437,1438,1828, 1829,1830, igr2=1440,1441, &end # # 0 AMB 20-2:3508 178 GLU QB 6.00 (# 3508:20 Single Ambig) &rst ixpk= 3508, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.71, r4=10.46, igr1=2606,2607,2903,2904,2928,2929,2840,2841,2842, igr2=2852,2853, &end # # 0 AMB 20-2:3509 0 AMB 20-1:3509 4.50 (# 3509:20 Double Ambig) &rst ixpk= 3509, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.75, r4= 9.50, igr1=2677,2678,2679,1659,1660,1661,2840,2841,2842, igr2=2709,2710,1603,1604,2852,2853, &end # # 168 THR MG2 140 LYS HD+ 3.50 (# 3513:20 Unique) &rst ixpk= 3513, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2677,2678,2679, igr2=2218,2219, &end # # 32 LYS QE 32 LYS HD- 3.50 (# 3514:20 Unique) &rst ixpk= 3514, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 507, 508, igr2= 504, 505, &end # # 0 AMB 20-2:3516 0 AMB 20-1:3516 4.50 (# 3516:20 Double Ambig) &rst ixpk= 3516, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1=1638,1639,1640,1642,1643,1644, 415, 416, igr2=1582,1583,2749, &end # # 153 LYS HG- 153 LYS QD 3.50 (# 3517:20 Unique) &rst ixpk= 3517, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2435,2436, igr2=2438,2439, &end # # 0 AMB 20-2:3518 0 AMB 20-1:3518 3.50 (# 3518:20 Double Ambig) &rst ixpk= 3518, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 871, 872,2186, igr2= 874, 875,2218,2219, &end # # 0 AMB 20-2:3519 0 AMB 20-1:3519 3.50 (# 3519:20 Double Ambig) &rst ixpk= 3519, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.53, r4= 7.28, igr1=2143,2144,2145,2906,2907,1188,1189, igr2=2147,2148,2909,2910,1191,1192, &end # # 65 LYS HG+ 65 LYS QD 2.70 (# 3520:20 Unique) &rst ixpk= 3520, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.40, r4= 4.15, igr1=1034,1035, igr2=1037,1038, &end # # 0 AMB 20-2:3521 65 LYS QD 3.50 (# 3521:20 Single Ambig) &rst ixpk= 3521, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1040,1041,1040,1041, igr2=1037,1038, &end # # 0 AMB 20-2:3522 0 AMB 20-1:3522 4.50 (# 3522:20 Double Ambig) &rst ixpk= 3522, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1=2733,2734, 396, 397,2612,2613, igr2=2709,2710,2852,2853, &end # # 65 LYS HG- 65 LYS QD 3.50 (# 3524:20 Unique) &rst ixpk= 3524, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1034,1035, igr2=1037,1038, &end # # 0 AMB 20-2:3525 0 AMB 20-1:3525 2.70 (# 3525:20 Double Ambig) &rst ixpk= 3525, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.08, r4= 7.83, igr1=2221,2222,1249,1250,2311,2312, 57, 58,2441,2442, 2033,2034, 877, 878, 396, 397, 641, 642, igr2=2218,2219,1246,1247,2308,2309, 54, 55,2438,2439, 2030,2031, 874, 875, 393, 394,1083,1084, &end # # 0 AMB 20-2:3528 0 AMB 20-1:3528 3.50 (# 3528:20 Double Ambig) &rst ixpk= 3528, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.67, r4= 7.42, igr1=1125,1126, 295, 296, 295, 296, 507, 508, 323, 324, 323, 324, igr2=1111,1112, 335, 336, &end # # 0 AMB 20-2:3529 0 AMB 20-1:3529 3.50 (# 3529:20 Double Ambig) &rst ixpk= 3529, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=2327,2328, 350,1125,1126, igr2=2324,2325, 335, 336,1111,1112, &end # # 0 AMB 20-2:3530 0 AMB 20-1:3530 3.50 (# 3530:20 Double Ambig) &rst ixpk= 3530, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=2327,2328,2370,2371,1114, igr2=2324,2325,2367,2368,1111,1112, &end # # 146 GLU HG- 146 GLU QB 3.50 (# 3531:20 Unique) &rst ixpk= 3531, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2327,2328, igr2=2324,2325, &end # # 170 GLU HG+ 170 GLU QB 2.70 (# 3532:20 Unique) &rst ixpk= 3532, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.40, r4= 4.15, igr1=2712,2713, igr2=2709,2710, &end # # 0 AMB 20-2:3533 57 GLU HB3 6.00 (# 3533:20 Single Ambig) &rst ixpk= 3533, iat= -1, 905, r1= 0.00, r2= 1.80, r3= 8.49, r4= 9.24, igr1= 748, 749, 750,1226,1227,1228, 871, 872, &end # # 76 VAL MG2 57 GLU HB3 4.50 (# 3534:20 Unique) &rst ixpk= 3534, iat= -1, 905, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1230,1231,1232, &end # # 73 LEU MDY 57 GLU HB3 3.50 (# 3535:20 Unique) &rst ixpk= 3535, iat= -1, 905, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1171,1172,1173,1175,1176,1177, &end # # 0 AMB 20-2:3537 113 ILE HG1+ 3.50 (# 3537:20 Single Ambig) &rst ixpk= 3537, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.86, r4= 6.61, igr1= 179, 180, 181, 183, 184, 185,1443,1444,1445,1440, 1441, igr2=1825,1826, &end # # 0 AMB 20-2:3538 0 AMB 20-1:3538 3.50 (# 3538:20 Double Ambig) &rst ixpk= 3538, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.27, r4= 8.02, igr1=2912,2913,1194,1195, 576, 577, 576, 577,2454,2455, igr2=2909,2910,1191,1192, 504, 505,2147,2148, &end # # 67 LYS HA 67 LYS HD- 4.50 (# 3539:20 Unique) &rst ixpk= 3539, iat=1075, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1083,1084, &end # # 0 AMB 20-2:3540 0 AMB 20-1:3540 3.50 (# 3540:20 Double Ambig) &rst ixpk= 3540, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1=1086,1087, 877, 878, igr2=1083,1084, 874, 875, &end # # 0 AMB 20-2:3541 0 AMB 20-1:3541 3.50 (# 3541:20 Double Ambig) &rst ixpk= 3541, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1075, 333,2689, igr2=1083,1084, 393, 394, &end # # 136 ILE MD1 114 ILE HG1+ 3.50 (# 3542:20 Unique) &rst ixpk= 3542, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2169,2170,2171, igr2=1844,1845, &end # # 0 AMB 20-2:3543 0 AMB 20-1:3543 3.50 (# 3543:20 Double Ambig) &rst ixpk= 3543, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2370,2371,1871, igr2=2367,2368,2218,2219, &end # # 138 ILE MD1 138 ILE HG1+ 3.50 (# 3544:20 Unique) &rst ixpk= 3544, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2195,2196,2197, igr2=2192,2193, &end # # 9 LEU MDY 112 ILE HG1+ 3.50 (# 3545:20 Unique) &rst ixpk= 3545, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 124, 125, 126, 128, 129, 130, igr2=1806,1807, &end # # 186 ILE HB 186 ILE HG1+ 3.50 (# 3546:20 Unique) &rst ixpk= 3546, iat=3003, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=3009,3010, &end # # 0 AMB 20-2:3547 0 AMB 20-1:3547 2.70 (# 3547:20 Double Ambig) &rst ixpk= 3547, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.09, r4= 4.84, igr1=2925,2926,2947, igr2=2931,2932,2953,2954, &end # # 0 AMB 20-2:3548 0 AMB 20-1:3548 3.50 (# 3548:20 Double Ambig) &rst ixpk= 3548, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.77, r4= 6.52, igr1=1621,1622, 350, 323, 324, igr2=1636, 276, 292, 293, &end # # 0 AMB 20-2:3549 20 GLN QB 3.50 (# 3549:20 Single Ambig) &rst ixpk= 3549, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 295, 296, 295, 296, 323, 324, igr2= 292, 293, &end # # 0 AMB 20-2:3550 105 PRO QG 2.70 (# 3550:20 Single Ambig) &rst ixpk= 3550, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1=1697,1606,1607,1606,1607, igr2=1693,1694, &end # # 0 AMB 20-2:3553 0 AMB 20-1:3553 3.50 (# 3553:20 Double Ambig) &rst ixpk= 3553, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.98, r4= 6.73, igr1=2724,2725,1579,1580,1973, igr2=2647,1582,1583,1979,1980, &end # # 0 AMB 20-2:3554 166 LEU HG 2.70 (# 3554:20 Single Ambig) &rst ixpk= 3554, iat= -1,2647, r1= 0.00, r2= 1.80, r3= 3.89, r4= 4.64, igr1=2162,2163,2164,2649,2650,2651,2653,2654,2655, &end # # 182 LYS QE 182 LYS HD- 3.50 (# 3555:20 Unique) &rst ixpk= 3555, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2934,2935, igr2=2931,2932, &end # # 57 GLU HG+ 57 GLU HB3 3.50 (# 3556:20 Unique) &rst ixpk= 3556, iat= -1, 905, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 907, 908, &end # # 153 LYS HG- 153 LYS QD 3.50 (# 3557:20 Unique) &rst ixpk= 3557, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2435,2436, igr2=2438,2439, &end # # 0 AMB 20-2:3558 0 AMB 20-1:3558 3.50 (# 3558:20 Double Ambig) &rst ixpk= 3558, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.14, r4= 7.89, igr1= 907, 908, 576, 577,1282,1283,2046,2047, igr2= 904, 573, 574, 504, 505, 874, 875,2030,2031, &end # # 65 LYS HE+ 65 LYS QD 3.50 (# 3559:20 Unique) &rst ixpk= 3559, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1040,1041, igr2=1037,1038, &end # # 0 AMB 20-2:3560 0 AMB 20-1:3560 2.70 (# 3560:20 Double Ambig) &rst ixpk= 3560, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.29, r4= 5.04, igr1=2221,2222,2774,2775, igr2=2218,2219,2771,2772, &end # # 69 PRO HG+ 32 LYS HD- 4.50 (# 3561:20 Unique) &rst ixpk= 3561, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1111,1112, igr2= 504, 505, &end # # 71 ALA HA 74 LYS QD 3.50 (# 3562:20 Unique) &rst ixpk= 3562, iat=1135, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1191,1192, &end # # 0 AMB 20-2:3563 65 LYS QD 6.00 (# 3563:20 Single Ambig) &rst ixpk= 3563, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1029, 971, 972, igr2=1037,1038, &end # # 62 ASP HA 65 LYS QD 4.50 (# 3564:20 Unique) &rst ixpk= 3564, iat= 980, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1037,1038, &end # # 109 LYS QE 109 LYS QD 3.50 (# 3565:20 Preassigned) &rst ixpk= 3565, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1752,1753, igr2=1749,1750, &end # # 0 AMB 20-2:3566 0 AMB 20-1:3566 3.50 (# 3566:20 Double Ambig) &rst ixpk= 3566, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1559,1560,1486, igr2=1749,1750,1528, &end # # 131 ILE HA 109 LYS QD 4.50 (# 3567:20 Unique) &rst ixpk= 3567, iat=2056, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1749,1750, &end # # 95 GLU HA 95 GLU HB2 3.50 (# 3568:20 Unique) &rst ixpk= 3568, iat=1526,1528, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:3572 0 AMB 20-1:3572 3.50 (# 3572:20 Double Ambig) &rst ixpk= 3572, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=2763,1990, igr2=2771,2772,2030,2031, &end # # 0 AMB 20-2:3573 0 AMB 20-1:3573 3.50 (# 3573:20 Double Ambig) &rst ixpk= 3573, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.04, r4= 7.79, igr1= 565,2024,2025,2024,2025,1108,1109,1108,1109, 68, 69, igr2= 573, 574,2030,2031, 54, 55, &end # # 0 AMB 20-2:3574 19 LEU MDX 3.50 (# 3574:20 Single Ambig) &rst ixpk= 3574, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 350,1871, igr2= 278, 279, 280, 282, 283, 284, &end # # 0 AMB 20-2:3576 0 AMB 20-1:3576 3.50 (# 3576:20 Double Ambig) &rst ixpk= 3576, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1= 276,2166,2167, igr2= 278, 279, 280, 282, 283, 284,1844,1845, &end # # 36 LYS QB 37 LYS QD 3.50 (# 3577:20 Unique) &rst ixpk= 3577, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 567, 568, igr2= 595, 596, &end # # 0 AMB 20-2:3578 0 AMB 20-1:3578 3.50 (# 3578:20 Double Ambig) &rst ixpk= 3578, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.24, r4= 6.99, igr1= 348, 232, 233, 587, igr2= 278, 279, 280, 282, 283, 284, 595, 596, &end # # 18 SER HB+ 19 LEU MDX 3.50 (# 3579:20 Unique) &rst ixpk= 3579, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 262, 263, igr2= 278, 279, 280, 282, 283, 284, &end # # 0 AMB 20-2:3580 19 LEU MDX 3.50 (# 3580:20 Single Ambig) &rst ixpk= 3580, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 271, 223, 224, igr2= 278, 279, 280, 282, 283, 284, &end # # 15 GLY HA+ 19 LEU MDX 3.50 (# 3581:20 Unique) &rst ixpk= 3581, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 223, 224, igr2= 278, 279, 280, 282, 283, 284, &end # # 9 LEU MDX 9 LEU HG 3.50 (# 3583:20 Unique) &rst ixpk= 3583, iat= -1, 122, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 124, 125, 126, 128, 129, 130, &end # # 9 LEU MDY 9 LEU HG 3.50 (# 3584:20 Unique) &rst ixpk= 3584, iat= -1, 122, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 124, 125, 126, 128, 129, 130, &end # # 37 LYS QE 37 LYS QD 3.50 (# 3586:20 Unique) &rst ixpk= 3586, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 598, 599, igr2= 595, 596, &end # # 0 AMB 20-2:3587 19 LEU MDY 3.50 (# 3587:20 Single Ambig) &rst ixpk= 3587, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 271, 223, 224, igr2= 278, 279, 280, 282, 283, 284, &end # # 105 PRO HD+ 105 PRO QG 3.50 (# 3591:20 Unique) &rst ixpk= 3591, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1690,1691, igr2=1693,1694, &end # # 0 AMB 20-2:3592 105 PRO QG 3.50 (# 3592:20 Single Ambig) &rst ixpk= 3592, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1690,1691,1690,1691, igr2=1693,1694, &end # # 0 AMB 20-2:3593 105 PRO QG 4.50 (# 3593:20 Single Ambig) &rst ixpk= 3593, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1705,1667, igr2=1693,1694, &end # # 98 ARG HD+ 98 ARG HG+ 3.50 (# 3594:20 Unique) &rst ixpk= 3594, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1585,1586, igr2=1582,1583, &end # # 98 ARG HD+ 98 ARG HG- 3.50 (# 3595:20 Unique) &rst ixpk= 3595, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1585,1586, igr2=1582,1583, &end # # 98 ARG HD- 98 ARG HG+ 3.50 (# 3596:20 Unique) &rst ixpk= 3596, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1585,1586, igr2=1582,1583, &end # # 98 ARG HD+ 98 ARG HG- 3.50 (# 3597:20 Unique) &rst ixpk= 3597, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1585,1586, igr2=1582,1583, &end # # 98 ARG HD- 98 ARG HG- 3.50 (# 3598:20 Unique) &rst ixpk= 3598, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1585,1586, igr2=1582,1583, &end # # 0 AMB 20-2:3599 0 AMB 20-1:3599 3.50 (# 3599:20 Double Ambig) &rst ixpk= 3599, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.49, r4= 8.24, igr1=1440,1441, 179, 180, 181, 183, 184, 185, igr2=1786,1787,1788,1790,1791,1792,1786,1787,1788,1790, 1791,1792, &end # # 0 AMB 20-2:3600 0 AMB 20-1:3600 2.70 (# 3600:20 Double Ambig) &rst ixpk= 3600, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.33, r4= 8.08, igr1=1744,2060,2061,2062, 179, 180, 181, 183, 184, 185, 1436,1437,1438,1828,1829,1830, 140, 141, 142,2872, 2873,2874,2876,2877,2878, igr2=2064,2065,1786,1787,1788,1790,1791,1792,1786,1787, 1788,1790,1791,1792,2166,2167, &end # # 12 LEU HB3 0 AMB 20-1:3602 3.50 (# 3602:20 Single Ambig) &rst ixpk= 3602, iat= 175, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr2=1786,1787,1788,1790,1791,1792,1786,1787,1788,1790, 1791,1792, &end # # 92 VAL HB 0 AMB 20-1:3603 3.50 (# 3603:20 Single Ambig) &rst ixpk= 3603, iat=1488, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr2=1786,1787,1788,1790,1791,1792,1786,1787,1788,1790, 1791,1792, &end # # 0 AMB 20-2:3604 0 AMB 20-1:3604 3.50 (# 3604:20 Double Ambig) &rst ixpk= 3604, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1432,2102,2103, igr2=1786,1787,1788,1790,1791,1792,1786,1787,1788,1790, 1791,1792, &end # # 0 AMB 20-2:3605 0 AMB 20-1:3605 3.50 (# 3605:20 Double Ambig) &rst ixpk= 3605, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=1779,1817, igr2=1786,1787,1788,1790,1791,1792,1786,1787,1788,1790, 1791,1792, &end # # 0 AMB 20-2:3606 0 AMB 20-1:3606 3.50 (# 3606:20 Double Ambig) &rst ixpk= 3606, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.85, r4= 7.60, igr1=2094,2139,1836,1798, igr2=1786,1787,1788,1790,1791,1792,1786,1787,1788,1790, 1791,1792,2166,2167, &end # # 151 LEU MDX 151 LEU HG 3.50 (# 3607:20 Unique) &rst ixpk= 3607, iat= -1,2399, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2401,2402,2403,2405,2406,2407, &end # # 172 LEU MDY 172 LEU HG 3.50 (# 3608:20 Preassigned) &rst ixpk= 3608, iat= -1,2749, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2751,2752,2753,2755,2756,2757, &end # # 165 ILE MD1 165 ILE HG1+ 3.50 (# 3609:20 Unique) &rst ixpk= 3609, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2634,2635,2636, igr2=2631,2632, &end # # 72 LEU MDX 72 LEU HG 3.50 (# 3610:20 Unique) &rst ixpk= 3610, iat= -1,1150, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1152,1153,1154,1156,1157,1158, &end # # 0 AMB 20-2:3612 0 AMB 20-1:3612 3.50 (# 3612:20 Double Ambig) &rst ixpk= 3612, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1=1502, 518, 445,1123, igr2=2064,2065, 501, 502, &end # # 0 AMB 20-2:3613 0 AMB 20-1:3613 3.50 (# 3613:20 Double Ambig) &rst ixpk= 3613, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.47, r4= 7.22, igr1= 822,1108,1109,1108,1109, igr2=1322,1323,1324,1326,1327,1328, 501, 502, &end # # 0 AMB 20-2:3614 0 AMB 20-1:3614 3.50 (# 3614:20 Double Ambig) &rst ixpk= 3614, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=2056, 811, 812, igr2=2064,2065,1322,1323,1324,1326,1327,1328, &end # # 81 LEU HA 81 LEU MDX 3.50 (# 3615:20 Unique) &rst ixpk= 3615, iat=1315, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1322,1323,1324,1326,1327,1328, &end # # 0 AMB 20-2:3617 36 LYS HG- 3.50 (# 3617:20 Single Ambig) &rst ixpk= 3617, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1111,1112, 567, 568, igr2= 570, 571, &end # # 0 AMB 20-2:3618 73 LEU MDX 3.50 (# 3618:20 Single Ambig) &rst ixpk= 3618, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 488, 489, 490,1166,1115, 557, 558, 559, 479, 480, igr2=1171,1172,1173,1175,1176,1177, &end # # 25 GLN HA 28 LEU HG 3.50 (# 3623:20 Unique) &rst ixpk= 3623, iat= 368, 431, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 28 LEU HB+ 28 LEU HG 3.50 (# 3624:20 Unique) &rst ixpk= 3624, iat= -1, 431, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 428, 429, &end # # 32 LYS QE 32 LYS HG+ 3.50 (# 3625:20 Unique) &rst ixpk= 3625, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 507, 508, igr2= 501, 502, &end # # 0 AMB 20-2:3626 0 AMB 20-1:3626 3.50 (# 3626:20 Double Ambig) &rst ixpk= 3626, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 530,1381, 791, 680, 213, 214, igr2= 614, 177, &end # # 28 LEU MDY 73 LEU MDX 3.50 (# 3627:20 Unique) &rst ixpk= 3627, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 433, 434, 435, 437, 438, 439, igr2=1171,1172,1173,1175,1176,1177, &end # # 80 LEU HG 80 LEU MDX 3.50 (# 3628:20 Unique) &rst ixpk= 3628, iat=1301, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1303,1304,1305,1307,1308,1309, &end # # 80 LEU QB 80 LEU MDX 3.50 (# 3629:20 Unique) &rst ixpk= 3629, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1298,1299, igr2=1303,1304,1305,1307,1308,1309, &end # # 0 AMB 20-2:3630 80 LEU MDX 3.50 (# 3630:20 Single Ambig) &rst ixpk= 3630, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 243, 244, 243, 244,1262, igr2=1303,1304,1305,1307,1308,1309, &end # # 80 LEU HA 80 LEU MDX 3.50 (# 3631:20 Unique) &rst ixpk= 3631, iat=1296, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1303,1304,1305,1307,1308,1309, &end # # 78 HIS HB3 80 LEU MDX 4.50 (# 3632:20 Unique) &rst ixpk= 3632, iat=1263, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1303,1304,1305,1307,1308,1309, &end # # 0 AMB 20-2:3633 80 LEU MDX 4.50 (# 3633:20 Single Ambig) &rst ixpk= 3633, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1= 241, 306, 307, igr2=1303,1304,1305,1307,1308,1309, &end # # 0 AMB 20-2:3634 73 LEU MDX 3.50 (# 3634:20 Single Ambig) &rst ixpk= 3634, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 496, 426, igr2=1171,1172,1173,1175,1176,1177, &end # # 70 ASP HA 73 LEU MDX 4.50 (# 3635:20 Unique) &rst ixpk= 3635, iat=1123, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1171,1172,1173,1175,1176,1177, &end # # 73 LEU HA 73 LEU MDX 4.50 (# 3636:20 Unique) &rst ixpk= 3636, iat=1164, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1171,1172,1173,1175,1176,1177, &end # # 73 LEU HB3 73 LEU MDX 3.50 (# 3638:20 Preassigned) &rst ixpk= 3638, iat=1167, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1171,1172,1173,1175,1176,1177, &end # # 47 ALA MB 73 LEU MDX 4.50 (# 3639:20 Unique) &rst ixpk= 3639, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1= 748, 749, 750, igr2=1171,1172,1173,1175,1176,1177, &end # # 37 LYS QE 37 LYS QG 3.50 (# 3641:20 Unique) &rst ixpk= 3641, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 598, 599, igr2= 592, 593, &end # # 0 AMB 20-2:3642 28 LEU HG 4.50 (# 3642:20 Single Ambig) &rst ixpk= 3642, iat= -1, 431, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 409, 370, 371,1224, &end # # 0 AMB 20-2:3643 0 AMB 20-1:3643 3.50 (# 3643:20 Double Ambig) &rst ixpk= 3643, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.47, r4= 7.22, igr1=1634,2353,2354,2353,2354, igr2=1638,1639,1640,1642,1643,1644,2631,2632, &end # # 0 AMB 20-2:3644 0 AMB 20-1:3644 3.50 (# 3644:20 Double Ambig) &rst ixpk= 3644, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.67, r4= 7.42, igr1=1579,1580,2350,2351,1618,1619, igr2=1638,1639,1640,1642,1643,1644,2631,2632, &end # # 96 VAL HA 101 LEU MDX 3.50 (# 3645:20 Unique) &rst ixpk= 3645, iat=1541, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1638,1639,1640,1642,1643,1644, &end # # 175 LEU HA 175 LEU MDX 4.50 (# 3648:20 Preassigned) &rst ixpk= 3648, iat=2797, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=2804,2805,2806,2808,2809,2810, &end # # 178 GLU QB 175 LEU MDX 4.50 (# 3653:20 Unique) &rst ixpk= 3653, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2852,2853, igr2=2804,2805,2806,2808,2809,2810, &end # # 0 AMB 20-2:3654 175 LEU MDX 3.50 (# 3654:20 Single Ambig) &rst ixpk= 3654, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2802,2603,2604, igr2=2804,2805,2806,2808,2809,2810, &end # # 0 AMB 20-2:3655 175 LEU MDX 3.50 (# 3655:20 Single Ambig) &rst ixpk= 3655, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.53, r4= 7.28, igr1=2800,2609,2610,2603,2604,2603,2604, igr2=2804,2805,2806,2808,2809,2810, &end # # 125 ILE HB 125 ILE HG1- 3.50 (# 3657:20 Unique) &rst ixpk= 3657, iat=1973, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1979,1980, &end # # 98 ARG HB+ 98 ARG HG- 3.50 (# 3658:20 Unique) &rst ixpk= 3658, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1579,1580, igr2=1582,1583, &end # # 0 AMB 20-2:3659 0 AMB 20-1:3659 3.50 (# 3659:20 Double Ambig) &rst ixpk= 3659, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.72, r4= 7.47, igr1=2663,2664,2663,2664,1559,1560,2454,2455,1959,1960, igr2=2647,1582,1583,1979,1980, &end # # 0 AMB 20-2:3661 0 AMB 20-1:3661 3.50 (# 3661:20 Double Ambig) &rst ixpk= 3661, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1=2724,2725,2396,2709,2710, igr2=2727,2728,2399, &end # # 31 MET HE 28 LEU HG 4.50 (# 3662:20 Unique) &rst ixpk= 3662, iat= -1, 431, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 488, 489, 490, &end # # 0 AMB 20-2:3664 0 AMB 20-1:3664 2.70 (# 3664:20 Double Ambig) &rst ixpk= 3664, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.15, r4= 5.90, igr1=1336,1337, 874, 875,1339, 869, igr2=1341,1342,1343,1345,1346,1347, 871, 872, &end # # 0 AMB 20-2:3665 0 AMB 20-1:3665 3.50 (# 3665:20 Double Ambig) &rst ixpk= 3665, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.80, r4= 7.55, igr1= 428, 429,2625,1633,2350,2351, igr2= 431,2631,2632,1638,1639,1640,1642,1643,1644, &end # # 100 GLU QG 101 LEU MDX 3.50 (# 3666:20 Unique) &rst ixpk= 3666, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1621,1622, igr2=1638,1639,1640,1642,1643,1644, &end # # 0 AMB 20-2:3667 101 LEU MDX 3.50 (# 3667:20 Single Ambig) &rst ixpk= 3667, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=1585,1586, 939, 940, igr2=1638,1639,1640,1642,1643,1644, &end # # 0 AMB 20-2:3668 0 AMB 20-1:3668 4.50 (# 3668:20 Double Ambig) &rst ixpk= 3668, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.47, r4= 8.22, igr1= 939, 940, 351, igr2=1638,1639,1640,1642,1643,1644, 431, &end # # 0 AMB 20-2:3669 32 LYS HG- 4.50 (# 3669:20 Single Ambig) &rst ixpk= 3669, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 507, 508,1125,1126, igr2= 501, 502, &end # # 171 LYS QE 171 LYS HG+ 3.50 (# 3670:20 Unique) &rst ixpk= 3670, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2733,2734, igr2=2727,2728, &end # # 0 AMB 20-2:3671 0 AMB 20-1:3671 4.50 (# 3671:20 Double Ambig) &rst ixpk= 3671, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.18, r4= 8.93, igr1=2663,2664,2663,2664, 576, 577, igr2=2727,2728, 501, 502, 570, 571, &end # # 0 AMB 20-2:3672 37 LYS QG 3.50 (# 3672:20 Single Ambig) &rst ixpk= 3672, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 589, 590, 589, 590, igr2= 592, 593, &end # # 0 AMB 20-2:3675 0 AMB 20-1:3675 3.50 (# 3675:20 Double Ambig) &rst ixpk= 3675, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1= 396, 397,2733,2734, igr2= 390, 391,2727,2728, &end # # 55 LYS HE- 55 LYS HG+ 3.50 (# 3677:20 Unique) &rst ixpk= 3677, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 877, 878, igr2= 871, 872, &end # # 55 LYS HE+ 55 LYS HG- 3.50 (# 3678:20 Unique) &rst ixpk= 3678, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 877, 878, igr2= 871, 872, &end # # 55 LYS HE- 55 LYS HG- 3.50 (# 3679:20 Unique) &rst ixpk= 3679, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 877, 878, igr2= 871, 872, &end # # 0 AMB 20-2:3680 0 AMB 20-1:3680 3.50 (# 3680:20 Double Ambig) &rst ixpk= 3680, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 57, 58,2504,2505, 396, 397, igr2= 51, 52,2498,2499, 390, 391, &end # # 67 LYS QB 67 LYS HG+ 3.50 (# 3681:20 Preassigned) &rst ixpk= 3681, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1077,1078, igr2=1080,1081, &end # # 0 AMB 20-2:3682 55 LYS HG+ 3.50 (# 3682:20 Single Ambig) &rst ixpk= 3682, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 874, 875, 869, igr2= 871, 872, &end # # 0 AMB 20-2:3683 0 AMB 20-1:3683 3.50 (# 3683:20 Double Ambig) &rst ixpk= 3683, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.24, r4= 6.99, igr1= 868,1917,1918,1919, igr2= 871, 872,1341,1342,1343,1345,1346,1347, &end # # 0 AMB 20-2:3685 82 LEU MDX 3.50 (# 3685:20 Single Ambig) &rst ixpk= 3685, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1336,1337,1318, igr2=1341,1342,1343,1345,1346,1347, &end # # 95 GLU HA 101 LEU MDX 6.00 (# 3686:20 Unique) &rst ixpk= 3686, iat=1526, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr2=1638,1639,1640,1642,1643,1644, &end # # 0 AMB 20-2:3687 73 LEU MDX 4.50 (# 3687:20 Single Ambig) &rst ixpk= 3687, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1114, 905, igr2=1171,1172,1173,1175,1176,1177, &end # # 174 ASP HB3 166 LEU MDX 6.00 (# 3688:20 Unique) &rst ixpk= 3688, iat=2788, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr2=2649,2650,2651,2653,2654,2655, &end # # 76 VAL MG1 28 LEU MDX 3.50 (# 3689:20 Unique) &rst ixpk= 3689, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1226,1227,1228, igr2= 433, 434, 435, 437, 438, 439, &end # # 19 LEU HB- 80 LEU MDX 3.50 (# 3690:20 Unique) &rst ixpk= 3690, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 273, 274, igr2=1303,1304,1305,1307,1308,1309, &end # # 28 LEU MDY 28 LEU HG 3.50 (# 3691:20 Unique) &rst ixpk= 3691, iat= -1, 431, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 433, 434, 435, 437, 438, 439, &end # # 0 AMB 20-2:3692 0 AMB 20-1:3692 3.50 (# 3692:20 Double Ambig) &rst ixpk= 3692, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.67, r4= 7.42, igr1=2634,2635,2636,1545,1546,1547, igr2=2631,2632,1638,1639,1640,1642,1643,1644, &end # # 0 AMB 20-2:3693 0 AMB 20-1:3693 3.50 (# 3693:20 Double Ambig) &rst ixpk= 3693, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2722,2348, igr2=2727,2728,2399, &end # # 171 LYS HA 171 LYS HG- 3.50 (# 3694:20 Preassigned) &rst ixpk= 3694, iat=2722, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2727,2728, &end # # 0 AMB 20-2:3695 0 AMB 20-1:3695 3.50 (# 3695:20 Double Ambig) &rst ixpk= 3695, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1315,2177,2178, igr2=1320,2631,2632, &end # # 0 AMB 20-2:3697 0 AMB 20-1:3697 3.50 (# 3697:20 Double Ambig) &rst ixpk= 3697, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 518, 992, igr2= 570, 571,1150, &end # # 38 LEU HA 38 LEU HG 3.50 (# 3698:20 Unique) &rst ixpk= 3698, iat= 609, 614, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 176 PHE HA 175 LEU HG 3.50 (# 3699:20 Unique) &rst ixpk= 3699, iat=2816,2802, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:3700 0 AMB 20-1:3700 3.50 (# 3700:20 Double Ambig) &rst ixpk= 3700, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2816, 445,1123, igr2=2870, 501, 502,1169, &end # # 0 AMB 20-2:3701 0 AMB 20-1:3701 2.70 (# 3701:20 Double Ambig) &rst ixpk= 3701, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.66, r4= 6.41, igr1=1767,1768,1769,2804,2805,2806,2808,2809,2810,1341, 1342,1343,1345,1346,1347,1825,1826, igr2=1806,1807,2870,1339, 177, &end # # 0 AMB 20-2:3702 0 AMB 20-1:3702 2.70 (# 3702:20 Double Ambig) &rst ixpk= 3702, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.82, r4= 6.57, igr1=1767,1768,1769,2804,2805,2806,2808,2809,2810,1809, 1810,1811,1341,1342,1343,1345,1346,1347,1825,1826, igr2=1806,1807,2870,1339, 177, &end # # 0 AMB 20-2:3705 172 LEU HG 3.50 (# 3705:20 Single Ambig) &rst ixpk= 3705, iat= -1,2749, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2649,2650,2651,2653,2654,2655,2751,2752,2753,2755, 2756,2757, &end # # 138 ILE MD1 172 LEU HG 6.00 (# 3706:20 Unique) &rst ixpk= 3706, iat= -1,2749, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2195,2196,2197, &end # # 0 AMB 20-2:3707 172 LEU HG 3.50 (# 3707:20 Single Ambig) &rst ixpk= 3707, iat= -1,2749, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2746,2747, 387, 388,2724,2725, &end # # 0 AMB 20-2:3708 9 LEU MDX 4.50 (# 3708:20 Single Ambig) &rst ixpk= 3708, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1= 117, 152,1779, igr2= 124, 125, 126, 128, 129, 130, &end # # 0 AMB 20-2:3709 9 LEU MDX 4.50 (# 3709:20 Single Ambig) &rst ixpk= 3709, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1800, 681, igr2= 124, 125, 126, 128, 129, 130, &end # # 0 AMB 20-2:3710 9 LEU MDX 3.50 (# 3710:20 Single Ambig) &rst ixpk= 3710, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1= 119,1802,1803,1804, igr2= 124, 125, 126, 128, 129, 130, &end # # 0 AMB 20-2:3712 9 LEU MDX 3.50 (# 3712:20 Single Ambig) &rst ixpk= 3712, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 122,1806,1807, igr2= 124, 125, 126, 128, 129, 130, &end # # 0 AMB 20-2:3713 19 LEU MDY 3.50 (# 3713:20 Single Ambig) &rst ixpk= 3713, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 350,1871, igr2= 278, 279, 280, 282, 283, 284, &end # # 0 AMB 20-2:3714 19 LEU MDY 4.50 (# 3714:20 Single Ambig) &rst ixpk= 3714, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1= 335, 336,2192,2193, igr2= 278, 279, 280, 282, 283, 284, &end # # 18 SER HB+ 19 LEU MDY 4.50 (# 3715:20 Unique) &rst ixpk= 3715, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 262, 263, igr2= 278, 279, 280, 282, 283, 284, &end # # 0 AMB 20-2:3716 19 LEU MDY 3.50 (# 3716:20 Single Ambig) &rst ixpk= 3716, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 348, 232, 233, igr2= 278, 279, 280, 282, 283, 284, &end # # 0 AMB 20-2:3717 19 LEU MDY 4.50 (# 3717:20 Single Ambig) &rst ixpk= 3717, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 333, 211, igr2= 278, 279, 280, 282, 283, 284, &end # # 186 ILE HA 186 ILE HG1- 3.50 (# 3721:20 Unique) &rst ixpk= 3721, iat=3001, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=3009,3010, &end # # 0 AMB 20-2:3722 21 PRO QG 3.50 (# 3722:20 Single Ambig) &rst ixpk= 3722, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 306, 307, 306, 307, igr2= 309, 310, &end # # 21 PRO HD- 21 PRO QG 3.50 (# 3723:20 Unique) &rst ixpk= 3723, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 306, 307, igr2= 309, 310, &end # # 0 AMB 20-2:3724 113 ILE HG1- 3.50 (# 3724:20 Single Ambig) &rst ixpk= 3724, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.86, r4= 6.61, igr1= 179, 180, 181, 183, 184, 185,1443,1444,1445,1440, 1441, igr2=1825,1826, &end # # 182 LYS HA 0 AMB 20-1:3725 4.50 (# 3725:20 Single Ambig) &rst ixpk= 3725, iat=2923, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr2=2931,2932,3009,3010, &end # # 182 LYS HA 182 LYS HD+ 4.50 (# 3726:20 Unique) &rst ixpk= 3726, iat=2923, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2931,2932, &end # # 0 AMB 20-2:3727 0 AMB 20-1:3727 3.50 (# 3727:20 Double Ambig) &rst ixpk= 3727, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.67, r4= 7.42, igr1= 213, 214, 213, 214, 193, 194, igr2= 278, 279, 280, 282, 283, 284,1844,1845, &end # # 0 AMB 20-2:3728 0 AMB 20-1:3728 3.50 (# 3728:20 Double Ambig) &rst ixpk= 3728, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1= 193, 194, 351, igr2=1844,1845, 278, 279, 280, 282, 283, 284, &end # # 69 PRO HD+ 69 PRO HG+ 3.50 (# 3730:20 Unique) &rst ixpk= 3730, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1108,1109, igr2=1111,1112, &end # # 68 ASP HA 69 PRO HG- 4.50 (# 3731:20 Unique) &rst ixpk= 3731, iat=1097, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1111,1112, &end # # 0 AMB 20-2:3733 178 GLU QB 3.50 (# 3733:20 Single Ambig) &rst ixpk= 3733, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2850,2838, igr2=2852,2853, &end # # 109 LYS HG- 109 LYS QD 2.70 (# 3735:20 Unique) &rst ixpk= 3735, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.40, r4= 4.15, igr1=1746,1747, igr2=1749,1750, &end # # 0 AMB 20-2:3737 109 LYS QD 3.50 (# 3737:20 Single Ambig) &rst ixpk= 3737, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2064,2065,1743, igr2=1749,1750, &end # # 66 TRP HE1 65 LYS QD 4.50 (# 3739:20 Unique) &rst ixpk= 3739, iat=1059, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1037,1038, &end # # 0 AMB 20-2:3744 0 AMB 20-1:3744 3.50 (# 3744:20 Double Ambig) &rst ixpk= 3744, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2208, 637,1073, igr2=2218,2219,1083,1084, &end # # 16 SER HN 19 LEU MDX 4.50 (# 3745:20 Unique) &rst ixpk= 3745, iat= 228, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 278, 279, 280, 282, 283, 284, &end # # 20 GLN HN 19 LEU MDX 4.50 (# 3746:20 Unique) &rst ixpk= 3746, iat= 288, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 278, 279, 280, 282, 283, 284, &end # # 0 AMB 20-2:3747 19 LEU MDX 3.50 (# 3747:20 Single Ambig) &rst ixpk= 3747, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2695,2699,2697, igr2= 278, 279, 280, 282, 283, 284, &end # # 20 GLN HN 23 GLU HB- 4.50 (# 3748:20 Unique) &rst ixpk= 3748, iat= 288, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 335, 336, &end # # 77 LYS HN 0 AMB 20-1:3749 6.00 (# 3749:20 Single Ambig) &rst ixpk= 3749, iat=1236, -1, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr2=1246,1247, 874, 875, &end # # 113 ILE HA 114 ILE HG1+ 6.00 (# 3750:20 Unique) &rst ixpk= 3750, iat=1817, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2=1844,1845, &end # # 68 ASP HA 69 PRO HG+ 4.50 (# 3751:20 Unique) &rst ixpk= 3751, iat=1097, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1111,1112, &end # # 22 ASP HN 21 PRO QG 4.50 (# 3755:20 Unique) &rst ixpk= 3755, iat= 319, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 309, 310, &end # # 20 GLN HN 0 AMB 20-1:3756 3.50 (# 3756:20 Single Ambig) &rst ixpk= 3756, iat= 288, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 292, 293, 276, &end # # 0 AMB 20-2:3757 9 LEU HG 6.00 (# 3757:20 Single Ambig) &rst ixpk= 3757, iat= -1, 122, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1= 160, 164, 162, 726, &end # # 22 ASP HA 25 GLN HB- 3.50 (# 3758:20 Unique) &rst ixpk= 3758, iat= 321, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 370, 371, &end # # 138 ILE HN 138 ILE HG1- 6.00 (# 3760:20 Unique) &rst ixpk= 3760, iat=2182, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2=2192,2193, &end # # 116 ASP HB3 19 LEU MDY 3.50 (# 3762:20 Unique) &rst ixpk= 3762, iat=1872, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 278, 279, 280, 282, 283, 284, &end # # 138 ILE MG2 138 ILE HG1- 3.50 (# 3763:20 Unique) &rst ixpk= 3763, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2188,2189,2190, igr2=2192,2193, &end # # 138 ILE MG2 138 ILE HG1+ 3.50 (# 3765:20 Unique) &rst ixpk= 3765, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2188,2189,2190, igr2=2192,2193, &end # # 138 ILE MG2 0 AMB 20-1:3766 4.50 (# 3766:20 Single Ambig) &rst ixpk= 3766, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1=2188,2189,2190, igr2=2192,2193,2647, &end # # 20 GLN HA 21 PRO QG 4.50 (# 3767:20 Unique) &rst ixpk= 3767, iat= 290, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 309, 310, &end # # 0 AMB 20-2:3770 0 AMB 20-1:3770 4.50 (# 3770:20 Double Ambig) &rst ixpk= 3770, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 117,1779, 152,1389, igr2=1806,1807, 177, &end # # 0 AMB 20-2:3771 0 AMB 20-1:3771 4.50 (# 3771:20 Double Ambig) &rst ixpk= 3771, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1800,2987, igr2=1806,1807,3009,3010, &end # # 186 ILE HB 186 ILE HG1- 3.50 (# 3772:20 Unique) &rst ixpk= 3772, iat=3003, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=3009,3010, &end # # 134 TYR HB2 112 ILE HG1- 4.50 (# 3774:20 Unique) &rst ixpk= 3774, iat=2120, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1806,1807, &end # # 63 TYR HA 72 LEU MDX 3.50 (# 3776:20 Unique) &rst ixpk= 3776, iat= 992, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1152,1153,1154,1156,1157,1158, &end # # 0 AMB 20-2:3777 72 LEU MDX 3.50 (# 3777:20 Single Ambig) &rst ixpk= 3777, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=1145,1117, 994, 995, igr2=1152,1153,1154,1156,1157,1158, &end # # 72 LEU HG 72 LEU MDX 3.50 (# 3778:20 Unique) &rst ixpk= 3778, iat=1150, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1152,1153,1154,1156,1157,1158, &end # # 0 AMB 20-2:3782 175 LEU HG 4.50 (# 3782:20 Single Ambig) &rst ixpk= 3782, iat= -1,2802, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2852,2853,2855,2856, &end # # 0 AMB 20-2:3783 0 AMB 20-1:3783 3.50 (# 3783:20 Double Ambig) &rst ixpk= 3783, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.58, r4= 7.33, igr1= 179, 180, 181, 183, 184, 185, 97, 98, 99, 335, 336, igr2= 177,3009,3010, 276, &end # # 0 AMB 20-2:3784 0 AMB 20-1:3784 3.50 (# 3784:20 Double Ambig) &rst ixpk= 3784, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1526,2452, igr2=1582,1583,1979,1980, &end # # 175 LEU MDY 175 LEU HG 2.70 (# 3785:20 Unique) &rst ixpk= 3785, iat= -1,2802, r1= 0.00, r2= 1.80, r3= 3.64, r4= 4.39, igr1=2804,2805,2806,2808,2809,2810, &end # # 0 AMB 20-2:3786 175 LEU HG 2.70 (# 3786:20 Single Ambig) &rst ixpk= 3786, iat= -1,2802, r1= 0.00, r2= 1.80, r3= 3.89, r4= 4.64, igr1=2804,2805,2806,2808,2809,2810,2169,2170,2171, &end # # 0 AMB 20-2:3787 0 AMB 20-1:3787 3.50 (# 3787:20 Double Ambig) &rst ixpk= 3787, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 576, 577,1053, igr2= 570, 571,1150, &end # # 36 LYS HE- 36 LYS HG- 3.50 (# 3788:20 Unique) &rst ixpk= 3788, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 576, 577, igr2= 570, 571, &end # # 0 AMB 20-2:3789 72 LEU MDX 4.50 (# 3789:20 Single Ambig) &rst ixpk= 3789, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1053, 983, igr2=1152,1153,1154,1156,1157,1158, &end # # 68 ASP QB 72 LEU MDX 4.50 (# 3790:20 Unique) &rst ixpk= 3790, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1099,1100, igr2=1152,1153,1154,1156,1157,1158, &end # # 0 AMB 20-2:3791 72 LEU MDX 4.50 (# 3791:20 Single Ambig) &rst ixpk= 3791, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1075,1054, igr2=1152,1153,1154,1156,1157,1158, &end # # 45 PHE HB2 72 LEU MDX 4.50 (# 3792:20 Unique) &rst ixpk= 3792, iat= 718, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1152,1153,1154,1156,1157,1158, &end # # 35 MET HE 72 LEU MDX 6.00 (# 3794:20 Unique) &rst ixpk= 3794, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.71, r4=10.46, igr1= 557, 558, 559, igr2=1152,1153,1154,1156,1157,1158, &end # # 72 LEU HB3 72 LEU MDX 3.50 (# 3797:20 Unique) &rst ixpk= 3797, iat=1148, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1152,1153,1154,1156,1157,1158, &end # # 80 LEU MDX 80 LEU HG 3.50 (# 3798:20 Unique) &rst ixpk= 3798, iat= -1,1301, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1303,1304,1305,1307,1308,1309, &end # # 80 LEU MDY 80 LEU HG 3.50 (# 3799:20 Unique) &rst ixpk= 3799, iat= -1,1301, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1303,1304,1305,1307,1308,1309, &end # # 25 GLN HG- 28 LEU HG 4.50 (# 3800:20 Unique) &rst ixpk= 3800, iat= -1, 431, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 373, 374, &end # # 158 PRO HB3 158 PRO HG+ 3.50 (# 3801:20 Unique) &rst ixpk= 3801, iat=2521, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2517,2518, &end # # 158 PRO HB2 158 PRO HG+ 4.50 (# 3802:20 Unique) &rst ixpk= 3802, iat=2520, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2517,2518, &end # # 0 AMB 20-2:3803 158 PRO HG+ 3.50 (# 3803:20 Single Ambig) &rst ixpk= 3803, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=2514,2515,2514,2515, igr2=2517,2518, &end # # 0 AMB 20-2:3804 26 LYS HG+ 3.50 (# 3804:20 Single Ambig) &rst ixpk= 3804, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 385,2707, igr2= 390, 391, &end # # 0 AMB 20-2:3805 0 AMB 20-1:3805 3.50 (# 3805:20 Double Ambig) &rst ixpk= 3805, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 385,2707,2482, igr2= 390, 391,2498,2499, &end # # 157 LYS HA 157 LYS HG- 3.50 (# 3806:20 Unique) &rst ixpk= 3806, iat=2493, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2498,2499, &end # # 157 LYS HA 157 LYS HG+ 3.50 (# 3807:20 Unique) &rst ixpk= 3807, iat=2493, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2498,2499, &end # # 0 AMB 20-2:3808 80 LEU MDY 3.50 (# 3808:20 Single Ambig) &rst ixpk= 3808, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 241, 306, 307, igr2=1303,1304,1305,1307,1308,1309, &end # # 80 LEU HA 80 LEU MDY 3.50 (# 3809:20 Unique) &rst ixpk= 3809, iat=1296, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1303,1304,1305,1307,1308,1309, &end # # 0 AMB 20-2:3810 10 VAL MG2 3.50 (# 3810:20 Single Ambig) &rst ixpk= 3810, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 108,1488, igr2= 144, 145, 146, &end # # 0 AMB 20-2:3811 80 LEU MDY 3.50 (# 3811:20 Single Ambig) &rst ixpk= 3811, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 243, 244,1262, igr2=1303,1304,1305,1307,1308,1309, &end # # 10 VAL HB 10 VAL MG2 3.50 (# 3812:20 Unique) &rst ixpk= 3812, iat= 138, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 144, 145, 146, &end # # 80 LEU QB 80 LEU MDY 3.50 (# 3813:20 Unique) &rst ixpk= 3813, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1298,1299, igr2=1303,1304,1305,1307,1308,1309, &end # # 80 LEU HG 80 LEU MDY 3.50 (# 3814:20 Unique) &rst ixpk= 3814, iat=1301, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1303,1304,1305,1307,1308,1309, &end # # 28 LEU HA 28 LEU MDX 4.50 (# 3816:20 Unique) &rst ixpk= 3816, iat= 426, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 433, 434, 435, 437, 438, 439, &end # # 0 AMB 20-2:3818 28 LEU MDX 6.00 (# 3818:20 Single Ambig) &rst ixpk= 3818, iat= -1, -1, r1= 0.00, r2= 1.80, r3=11.44, r4=12.19, igr1=1171,1172,1173,1175,1176,1177, 428, 429, igr2= 433, 434, 435, 437, 438, 439, &end # # 0 AMB 20-2:3819 0 AMB 20-1:3819 3.50 (# 3819:20 Double Ambig) &rst ixpk= 3819, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.90, r4= 9.65, igr1=2644,2645,2647,2192,2193,2606,2607,2606,2607,1169, 589, 590, 589, 590,1167, igr2=2649,2650,2651,2653,2654,2655, 433, 434, 435, 437, 438, 439, 616, 617, 618, 620, 621, 622, &end # # 0 AMB 20-2:3820 28 LEU MDX 3.50 (# 3820:20 Single Ambig) &rst ixpk= 3820, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 409,1224, igr2= 433, 434, 435, 437, 438, 439, &end # # 0 AMB 20-2:3821 0 AMB 20-1:3821 3.50 (# 3821:20 Double Ambig) &rst ixpk= 3821, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.69, r4= 9.44, igr1=2603,2604,2603,2604,2724,2725, 614, 611, 612, 488, 489, 490,2800, igr2=2649,2650,2651,2653,2654,2655, 616, 617, 618, 620, 621, 622, 433, 434, 435, 437, 438, 439, &end # # 28 LEU HB+ 28 LEU MDX 3.50 (# 3822:20 Unique) &rst ixpk= 3822, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 428, 429, igr2= 433, 434, 435, 437, 438, 439, &end # # 0 AMB 20-2:3823 0 AMB 20-1:3823 3.50 (# 3823:20 Double Ambig) &rst ixpk= 3823, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1=1334, 866, igr2=1341,1342,1343,1345,1346,1347, 871, 872, &end # # 0 AMB 20-2:3824 0 AMB 20-1:3824 3.50 (# 3824:20 Double Ambig) &rst ixpk= 3824, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1= 820, 888, igr2=1341,1342,1343,1345,1346,1347, 871, 872, &end # # 64 VAL HA 67 LYS HG+ 4.50 (# 3825:20 Unique) &rst ixpk= 3825, iat=1013, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1080,1081, &end # # 64 VAL HA 67 LYS HG- 4.50 (# 3826:20 Unique) &rst ixpk= 3826, iat=1013, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1080,1081, &end # # 0 AMB 20-2:3830 0 AMB 20-1:3830 3.50 (# 3830:20 Double Ambig) &rst ixpk= 3830, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=2724,2725, 681, 409,1224, igr2=2649,2650,2651,2653,2654,2655, 616, 617, 618, 620, 621, 622, 433, 434, 435, 437, 438, 439, &end # # 169 PHE HA 166 LEU MDX 4.50 (# 3831:20 Unique) &rst ixpk= 3831, iat=2687, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=2649,2650,2651,2653,2654,2655, &end # # 0 AMB 20-2:3832 0 AMB 20-1:3832 3.50 (# 3832:20 Double Ambig) &rst ixpk= 3832, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=2744, 368, igr2=2649,2650,2651,2653,2654,2655, 433, 434, 435, 437, 438, 439, &end # # 0 AMB 20-2:3833 165 ILE HG1+ 3.50 (# 3833:20 Single Ambig) &rst ixpk= 3833, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2627,2628,2629,2589,2590,2591, igr2=2631,2632, &end # # 0 AMB 20-2:3837 0 AMB 20-1:3837 3.50 (# 3837:20 Double Ambig) &rst ixpk= 3837, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1=2514,2515,2514,2515, igr2=2517,2518,2517,2518, &end # # 158 PRO HB2 0 AMB 20-1:3838 4.50 (# 3838:20 Single Ambig) &rst ixpk= 3838, iat=2520, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr2=2517,2518,2517,2518, &end # # 158 PRO HB3 0 AMB 20-1:3839 3.50 (# 3839:20 Single Ambig) &rst ixpk= 3839, iat=2521, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr2=2517,2518,2517,2518, &end # # 30 PHE QB 172 LEU MDX 3.50 (# 3840:20 Unique) &rst ixpk= 3840, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 459, 460, igr2=2751,2752,2753,2755,2756,2757, &end # # 27 ILE HA 172 LEU MDX 3.50 (# 3841:20 Unique) &rst ixpk= 3841, iat= 407, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=2751,2752,2753,2755,2756,2757, &end # # 179 LEU HA 179 LEU MDX 3.50 (# 3842:20 Preassigned) &rst ixpk= 3842, iat=2865, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=2872,2873,2874,2876,2877,2878, &end # # 172 LEU HA 172 LEU MDX 3.50 (# 3843:20 Unique) &rst ixpk= 3843, iat=2744, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=2751,2752,2753,2755,2756,2757, &end # # 0 AMB 20-2:3844 172 LEU MDX 3.50 (# 3844:20 Single Ambig) &rst ixpk= 3844, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2690, 396, 397, igr2=2751,2752,2753,2755,2756,2757, &end # # 89 ILE HA 12 LEU MDX 3.50 (# 3845:20 Unique) &rst ixpk= 3845, iat=1432, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 179, 180, 181, 183, 184, 185, &end # # 85 THR MG2 12 LEU MDX 3.50 (# 3849:20 Unique) &rst ixpk= 3849, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1385,1386,1387, igr2= 179, 180, 181, 183, 184, 185, &end # # 0 AMB 20-2:3850 12 LEU MDX 3.50 (# 3850:20 Single Ambig) &rst ixpk= 3850, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=1494,1495,1496, 174, igr2= 179, 180, 181, 183, 184, 185, &end # # 0 AMB 20-2:3851 12 LEU MDX 3.50 (# 3851:20 Single Ambig) &rst ixpk= 3851, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1440,1441, 177, igr2= 179, 180, 181, 183, 184, 185, &end # # 12 LEU HB3 12 LEU MDX 3.50 (# 3852:20 Preassigned) &rst ixpk= 3852, iat= 175, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 179, 180, 181, 183, 184, 185, &end # # 65 LYS HB+ 65 LYS HG+ 3.50 (# 3853:20 Unique) &rst ixpk= 3853, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1031,1032, igr2=1034,1035, &end # # 92 VAL HB 12 LEU MDX 4.50 (# 3854:20 Unique) &rst ixpk= 3854, iat=1488, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 179, 180, 181, 183, 184, 185, &end # # 0 AMB 20-2:3855 12 LEU MDX 4.50 (# 3855:20 Single Ambig) &rst ixpk= 3855, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1422,1468, igr2= 179, 180, 181, 183, 184, 185, &end # # 0 AMB 20-2:3856 12 LEU MDX 4.50 (# 3856:20 Single Ambig) &rst ixpk= 3856, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 791,1381, igr2= 179, 180, 181, 183, 184, 185, &end # # 50 PHE HB3 12 LEU MDX 4.50 (# 3857:20 Unique) &rst ixpk= 3857, iat= 792, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 179, 180, 181, 183, 184, 185, &end # # 0 AMB 20-2:3858 12 LEU MDX 6.00 (# 3858:20 Single Ambig) &rst ixpk= 3858, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.08, r4= 9.83, igr1= 211,1486, igr2= 179, 180, 181, 183, 184, 185, &end # # 65 LYS HA 65 LYS HG- 3.50 (# 3859:20 Preassigned) &rst ixpk= 3859, iat=1029, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1034,1035, &end # # 0 AMB 20-2:3860 10 VAL MG2 6.00 (# 3860:20 Single Ambig) &rst ixpk= 3860, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.65, r4= 9.40, igr1=1486,1559,1560, igr2= 144, 145, 146, &end # # 92 VAL MG1 10 VAL MG2 3.50 (# 3863:20 Unique) &rst ixpk= 3863, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1490,1491,1492, igr2= 144, 145, 146, &end # # 172 LEU HG 172 LEU MDX 3.50 (# 3866:20 Unique) &rst ixpk= 3866, iat=2749, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=2751,2752,2753,2755,2756,2757, &end # # 0 AMB 20-2:3867 172 LEU MDX 2.70 (# 3867:20 Single Ambig) &rst ixpk= 3867, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.37, r4= 5.12, igr1=2746,2747,2647, igr2=2751,2752,2753,2755,2756,2757, &end # # 92 VAL HB 92 VAL MG2 3.50 (# 3868:20 Preassigned) &rst ixpk= 3868, iat=1488, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1494,1495,1496, &end # # 0 AMB 20-2:3869 92 VAL MG2 3.50 (# 3869:20 Single Ambig) &rst ixpk= 3869, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1468,1422, igr2=1494,1495,1496, &end # # 0 AMB 20-2:3870 92 VAL MG2 6.00 (# 3870:20 Single Ambig) &rst ixpk= 3870, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1541,1502, igr2=1494,1495,1496, &end # # 91 TYR HB2 92 VAL MG2 4.50 (# 3871:20 Unique) &rst ixpk= 3871, iat=1467, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1494,1495,1496, &end # # 0 AMB 20-2:3872 92 VAL MG2 3.50 (# 3872:20 Single Ambig) &rst ixpk= 3872, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1543, 175, 847, 848, igr2=1494,1495,1496, &end # # 0 AMB 20-2:3873 92 VAL MG2 2.70 (# 3873:20 Single Ambig) &rst ixpk= 3873, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1= 760, 761, 762, 764, 765, 766, 179, 180, 181, 183, 184, 185,1549,1550,1551, igr2=1494,1495,1496, &end # # 0 AMB 20-2:3874 92 VAL MG2 3.50 (# 3874:20 Single Ambig) &rst ixpk= 3874, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 140, 141, 142,1549,1550,1551, igr2=1494,1495,1496, &end # # 55 LYS HA 55 LYS HG+ 3.50 (# 3875:20 Preassigned) &rst ixpk= 3875, iat= 866, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 871, 872, &end # # 0 AMB 20-2:3878 65 LYS HG+ 3.50 (# 3878:20 Single Ambig) &rst ixpk= 3878, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1037,1038,1031,1032, igr2=1034,1035, &end # # 65 LYS HA 65 LYS HG+ 3.50 (# 3879:20 Unique) &rst ixpk= 3879, iat=1029, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1034,1035, &end # # 176 PHE HA 179 LEU MDX 3.50 (# 3880:20 Unique) &rst ixpk= 3880, iat=2816, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=2872,2873,2874,2876,2877,2878, &end # # 30 PHE HA 172 LEU MDX 6.00 (# 3881:20 Unique) &rst ixpk= 3881, iat= 457, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr2=2751,2752,2753,2755,2756,2757, &end # # 48 VAL HB 12 LEU MDY 4.50 (# 3882:20 Unique) &rst ixpk= 3882, iat= 758, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 179, 180, 181, 183, 184, 185, &end # # 96 VAL HA 10 VAL MG2 6.00 (# 3883:20 Unique) &rst ixpk= 3883, iat=1541, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2= 144, 145, 146, &end # # 0 AMB 20-2:3884 12 LEU MDX 2.70 (# 3884:20 Single Ambig) &rst ixpk= 3884, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.84, r4= 6.59, igr1=1424,1425,1426,1825,1826,1786,1787,1788,1790,1791, 1792,1786,1787,1788,1790,1791,1792, igr2= 179, 180, 181, 183, 184, 185, &end # # 113 ILE HG1+ 12 LEU MDX 4.50 (# 3885:20 Unique) &rst ixpk= 3885, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1825,1826, igr2= 179, 180, 181, 183, 184, 185, &end # # 0 AMB 20-2:3886 65 LYS HG- 3.50 (# 3886:20 Single Ambig) &rst ixpk= 3886, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1037,1038,1031,1032, igr2=1034,1035, &end # # 159 ALA MB 157 LYS QD 3.50 (# 3888:20 Unique) &rst ixpk= 3888, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2531,2532,2533, igr2=2501,2502, &end # # 0 AMB 20-2:3889 164 LYS HG- 4.50 (# 3889:20 Single Ambig) &rst ixpk= 3889, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1=2649,2650,2651,2653,2654,2655,2162,2163,2164, igr2=2606,2607, &end # # 66 TRP HA 65 LYS HG- 4.50 (# 3891:20 Unique) &rst ixpk= 3891, iat=1051, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1034,1035, &end # # 165 ILE MD1 151 LEU MDX 3.50 (# 3892:20 Unique) &rst ixpk= 3892, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2634,2635,2636, igr2=2401,2402,2403,2405,2406,2407, &end # # 135 ILE MG2 151 LEU MDX 3.50 (# 3893:20 Unique) &rst ixpk= 3893, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2143,2144,2145, igr2=2401,2402,2403,2405,2406,2407, &end # # 163 VAL MG1 151 LEU MDX 4.50 (# 3895:20 Unique) &rst ixpk= 3895, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1=2589,2590,2591, igr2=2401,2402,2403,2405,2406,2407, &end # # 0 AMB 20-2:3896 151 LEU MDX 4.50 (# 3896:20 Single Ambig) &rst ixpk= 3896, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1=2350,2351,2587, igr2=2401,2402,2403,2405,2406,2407, &end # # 0 AMB 20-2:3897 151 LEU MDX 3.50 (# 3897:20 Single Ambig) &rst ixpk= 3897, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=2147,2148,1859,1860,1861, igr2=2401,2402,2403,2405,2406,2407, &end # # 0 AMB 20-2:3898 151 LEU MDX 3.50 (# 3898:20 Single Ambig) &rst ixpk= 3898, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2147,2148,2397, igr2=2401,2402,2403,2405,2406,2407, &end # # 151 LEU HG 151 LEU MDX 3.50 (# 3899:20 Unique) &rst ixpk= 3899, iat=2399, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=2401,2402,2403,2405,2406,2407, &end # # 0 AMB 20-2:3900 151 LEU MDX 3.50 (# 3900:20 Single Ambig) &rst ixpk= 3900, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=2177,2178,2353,2354,2353,2354, igr2=2401,2402,2403,2405,2406,2407, &end # # 0 AMB 20-2:3902 151 LEU MDX 4.50 (# 3902:20 Single Ambig) &rst ixpk= 3902, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2394,1888, igr2=2401,2402,2403,2405,2406,2407, &end # # 137 GLY HA+ 151 LEU MDX 3.50 (# 3903:20 Unique) &rst ixpk= 3903, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2177,2178, igr2=2401,2402,2403,2405,2406,2407, &end # # 65 LYS HE+ 65 LYS HG- 3.50 (# 3905:20 Unique) &rst ixpk= 3905, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1040,1041, igr2=1034,1035, &end # # 0 AMB 20-2:3906 65 LYS HG- 3.50 (# 3906:20 Single Ambig) &rst ixpk= 3906, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1040,1041,1040,1041, igr2=1034,1035, &end # # 0 AMB 20-2:3907 12 LEU MDX 3.50 (# 3907:20 Single Ambig) &rst ixpk= 3907, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1784,1434, igr2= 179, 180, 181, 183, 184, 185, &end # # 0 AMB 20-2:3908 175 LEU MDY 3.50 (# 3908:20 Single Ambig) &rst ixpk= 3908, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=2852,2853,2855,2856, igr2=2804,2805,2806,2808,2809,2810, &end # # 0 AMB 20-2:3909 175 LEU MDY 2.70 (# 3909:20 Single Ambig) &rst ixpk= 3909, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.37, r4= 5.12, igr1=2802,2603,2604, igr2=2804,2805,2806,2808,2809,2810, &end # # 0 AMB 20-2:3910 175 LEU MDY 2.70 (# 3910:20 Single Ambig) &rst ixpk= 3910, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.03, r4= 5.78, igr1=2800,2609,2610,2603,2604,2603,2604, igr2=2804,2805,2806,2808,2809,2810, &end # # 0 AMB 20-2:3914 173 LYS QG 2.70 (# 3914:20 Single Ambig) &rst ixpk= 3914, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.82, r4= 4.57, igr1=2765,2766,2765,2766, igr2=2768,2769, &end # # 0 AMB 20-2:3915 182 LYS HG- 3.50 (# 3915:20 Single Ambig) &rst ixpk= 3915, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=2934,2935,2912,2913, igr2=2928,2929, &end # # 0 AMB 20-2:3916 0 AMB 20-1:3916 2.70 (# 3916:20 Double Ambig) &rst ixpk= 3916, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.99, r4= 5.74, igr1=2302,2303,2302,2303,2925,2926,2370,2371,2903,2904, igr2=2305,2306,2928,2929, &end # # 0 AMB 20-2:3917 0 AMB 20-1:3917 3.50 (# 3917:20 Double Ambig) &rst ixpk= 3917, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.67, r4= 7.42, igr1=2612,2613,2311,2312,1249,1250, 877, 878, igr2=2606,2607,2305,2306,1243,1244, &end # # 65 LYS HE+ 65 LYS HG+ 3.50 (# 3918:20 Unique) &rst ixpk= 3918, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1040,1041, igr2=1034,1035, &end # # 0 AMB 20-2:3919 65 LYS HG+ 3.50 (# 3919:20 Single Ambig) &rst ixpk= 3919, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1040,1041,1040,1041, igr2=1034,1035, &end # # 4 LYS HA 4 LYS QG 3.50 (# 3920:20 Unique) &rst ixpk= 3920, iat= 46, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 51, 52, &end # # 182 LYS HA 182 LYS HG- 3.50 (# 3921:20 Unique) &rst ixpk= 3921, iat=2923, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2928,2929, &end # # 175 LEU HA 175 LEU MDY 3.50 (# 3922:20 Preassigned) &rst ixpk= 3922, iat=2797, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=2804,2805,2806,2808,2809,2810, &end # # 0 AMB 20-2:3924 96 VAL MG2 2.70 (# 3924:20 Single Ambig) &rst ixpk= 3924, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.91, r4= 5.66, igr1= 760, 761, 762, 764, 765, 766, 892, 893, 894,1490, 1491,1492, igr2=1549,1550,1551, &end # # 0 AMB 20-2:3925 92 VAL MG1 3.50 (# 3925:20 Single Ambig) &rst ixpk= 3925, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 144, 145, 146,1545,1546,1547, igr2=1490,1491,1492, &end # # 92 VAL HA 96 VAL MG2 3.50 (# 3926:20 Unique) &rst ixpk= 3926, iat=1486, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1549,1550,1551, &end # # 0 AMB 20-2:3927 0 AMB 20-1:3927 3.50 (# 3927:20 Double Ambig) &rst ixpk= 3927, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1502,2816, igr2=1490,1491,1492,2804,2805,2806,2808,2809,2810, &end # # 11 PHE QB 47 ALA MB 3.50 (# 3928:20 Unique) &rst ixpk= 3928, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 154, 155, igr2= 748, 749, 750, &end # # 96 VAL HB 92 VAL MG1 3.50 (# 3930:20 Unique) &rst ixpk= 3930, iat=1543, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1490,1491,1492, &end # # 96 VAL HB 96 VAL MG2 3.50 (# 3931:20 Unique) &rst ixpk= 3931, iat=1543, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1549,1550,1551, &end # # 0 AMB 20-2:3932 96 VAL MG2 3.50 (# 3932:20 Single Ambig) &rst ixpk= 3932, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.06, r4= 6.81, igr1=1494,1495,1496,1638,1639,1640,1642,1643,1644, igr2=1549,1550,1551, &end # # 0 AMB 20-2:3933 166 LEU MDY 2.70 (# 3933:20 Single Ambig) &rst ixpk= 3933, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.25, r4= 6.00, igr1=2644,2645,2647,2192,2193,2606,2607,2606,2607, igr2=2649,2650,2651,2653,2654,2655, &end # # 0 AMB 20-2:3934 12 LEU MDY 3.50 (# 3934:20 Single Ambig) &rst ixpk= 3934, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1440,1441, 177, igr2= 179, 180, 181, 183, 184, 185, &end # # 74 LYS QE 74 LYS HG- 3.50 (# 3935:20 Preassigned) &rst ixpk= 3935, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1194,1195, igr2=1188,1189, &end # # 50 PHE HB3 12 LEU MDY 3.50 (# 3936:20 Unique) &rst ixpk= 3936, iat= 792, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 179, 180, 181, 183, 184, 185, &end # # 175 LEU HA 166 LEU MDY 4.50 (# 3937:20 Unique) &rst ixpk= 3937, iat=2797, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=2649,2650,2651,2653,2654,2655, &end # # 171 LYS HA 166 LEU MDY 4.50 (# 3938:20 Unique) &rst ixpk= 3938, iat=2722, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=2649,2650,2651,2653,2654,2655, &end # # 96 VAL HA 96 VAL MG2 4.50 (# 3939:20 Unique) &rst ixpk= 3939, iat=1541, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1549,1550,1551, &end # # 0 AMB 20-2:3940 96 VAL MG2 4.50 (# 3940:20 Single Ambig) &rst ixpk= 3940, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 888,1526, igr2=1549,1550,1551, &end # # 173 LYS QE 173 LYS QG 3.50 (# 3941:20 Unique) &rst ixpk= 3941, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2774,2775, igr2=2768,2769, &end # # 182 LYS HB+ 182 LYS HG+ 2.70 (# 3942:20 Preassigned) &rst ixpk= 3942, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.40, r4= 4.15, igr1=2925,2926, igr2=2928,2929, &end # # 0 AMB 20-2:3943 74 LYS HG+ 2.70 (# 3943:20 Single Ambig) &rst ixpk= 3943, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.82, r4= 4.57, igr1=1185,1186,1191,1192, igr2=1188,1189, &end # # 0 AMB 20-2:3944 0 AMB 20-1:3944 2.70 (# 3944:20 Double Ambig) &rst ixpk= 3944, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.88, r4= 5.63, igr1= 387, 388, 387, 388,2495,1280,1318, igr2= 390, 391,2498,2499,1320, &end # # 0 AMB 20-2:3945 173 LYS QG 2.70 (# 3945:20 Single Ambig) &rst ixpk= 3945, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.09, r4= 4.84, igr1=2771,2772,2746,2747, 393, 394, igr2=2768,2769, &end # # 0 AMB 20-2:3946 0 AMB 20-1:3946 2.70 (# 3946:20 Double Ambig) &rst ixpk= 3946, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.06, r4= 6.81, igr1=2609,2610,2308,2309,2302,2303,1240,1241,2925,2926, 1246,1247,2603,2604,2603,2604, igr2=2606,2607,2305,2306,1243,1244,2928,2929, &end # # 0 AMB 20-2:3947 182 LYS HG- 3.50 (# 3947:20 Single Ambig) &rst ixpk= 3947, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=2906,2907,2953,2954, igr2=2928,2929, &end # # 0 AMB 20-2:3948 0 AMB 20-1:3948 2.70 (# 3948:20 Double Ambig) &rst ixpk= 3948, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.69, r4= 6.44, igr1=2804,2805,2806,2808,2809,2810,2186,2906,2907,2166, 2167, igr2=2606,2607,2215,2216,2928,2929,2928,2929, &end # # 0 AMB 20-2:3954 64 VAL MG2 3.50 (# 3954:20 Single Ambig) &rst ixpk= 3954, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.81, r4= 6.56, igr1=1015, 704, 705, 701, 702, 701, 702, igr2=1021,1022,1023, &end # # 64 VAL HA 64 VAL MG2 3.50 (# 3955:20 Preassigned) &rst ixpk= 3955, iat=1013, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1021,1022,1023, &end # # 0 AMB 20-2:3956 0 AMB 20-1:3956 6.00 (# 3956:20 Double Ambig) &rst ixpk= 3956, iat= -1, -1, r1= 0.00, r2= 1.80, r3=10.19, r4=10.94, igr1=1500,1484, igr2=1786,1787,1788,1790,1791,1792,1786,1787,1788,1790, 1791,1792, &end # # 0 AMB 20-2:3957 0 AMB 20-1:3957 3.50 (# 3957:20 Double Ambig) &rst ixpk= 3957, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 828, 172, igr2=1339, 177, &end # # 0 AMB 20-2:3958 0 AMB 20-1:3958 4.50 (# 3958:20 Double Ambig) &rst ixpk= 3958, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.18, r4= 8.93, igr1= 828, 839, 172, igr2=1322,1323,1324,1326,1327,1328,1786,1787,1788,1790, 1791,1792, &end # # 72 LEU HN 72 LEU MDX 4.50 (# 3959:20 Unique) &rst ixpk= 3959, iat=1143, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1152,1153,1154,1156,1157,1158, &end # # 67 LYS HN 72 LEU MDX 6.00 (# 3960:20 Unique) &rst ixpk= 3960, iat=1073, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr2=1152,1153,1154,1156,1157,1158, &end # # 63 TYR HN 72 LEU MDX 6.00 (# 3961:20 Unique) &rst ixpk= 3961, iat= 990, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr2=1152,1153,1154,1156,1157,1158, &end # # 71 ALA HN 72 LEU MDX 6.00 (# 3962:20 Unique) &rst ixpk= 3962, iat=1133, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr2=1152,1153,1154,1156,1157,1158, &end # # 68 ASP HN 72 LEU MDX 3.50 (# 3963:20 Unique) &rst ixpk= 3963, iat=1095, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1152,1153,1154,1156,1157,1158, &end # # 0 AMB 20-2:3964 72 LEU MDX 3.50 (# 3964:20 Single Ambig) &rst ixpk= 3964, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1= 998,1007, 925, 929, igr2=1152,1153,1154,1156,1157,1158, &end # # 52 THR HG1 82 LEU MDX 4.50 (# 3968:20 Unique) &rst ixpk= 3968, iat= 828, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1341,1342,1343,1345,1346,1347, &end # # 80 LEU HN 80 LEU MDY 4.50 (# 3970:20 Unique) &rst ixpk= 3970, iat=1294, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1303,1304,1305,1307,1308,1309, &end # # 78 HIS HE1 80 LEU MDY 4.50 (# 3972:20 Unique) &rst ixpk= 3972, iat=1268, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1303,1304,1305,1307,1308,1309, &end # # 78 HIS HE1 80 LEU MDY 6.00 (# 3973:20 Unique) &rst ixpk= 3973, iat=1268, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr2=1303,1304,1305,1307,1308,1309, &end # # 20 GLN HE2+ 80 LEU MDY 4.50 (# 3974:20 Unique) &rst ixpk= 3974, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 300, 301, igr2=1303,1304,1305,1307,1308,1309, &end # # 0 AMB 20-2:3975 0 AMB 20-1:3975 3.50 (# 3975:20 Double Ambig) &rst ixpk= 3975, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.06, r4= 6.81, igr1= 957, 961, 269, igr2= 144, 145, 146,1303,1304,1305,1307,1308,1309, &end # # 138 ILE MG2 166 LEU MDX 6.00 (# 3977:20 Unique) &rst ixpk= 3977, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.71, r4=10.46, igr1=2188,2189,2190, igr2=2649,2650,2651,2653,2654,2655, &end # # 0 AMB 20-2:3979 12 LEU MDX 4.50 (# 3979:20 Single Ambig) &rst ixpk= 3979, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1= 797, 801, 799, igr2= 179, 180, 181, 183, 184, 185, &end # # 113 ILE HA 12 LEU MDX 4.50 (# 3980:20 Unique) &rst ixpk= 3980, iat=1817, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 179, 180, 181, 183, 184, 185, &end # # 12 LEU HA 12 LEU MDX 4.50 (# 3981:20 Unique) &rst ixpk= 3981, iat= 172, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 179, 180, 181, 183, 184, 185, &end # # 12 LEU HN 12 LEU MDX 6.00 (# 3983:20 Unique) &rst ixpk= 3983, iat= 170, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr2= 179, 180, 181, 183, 184, 185, &end # # 0 AMB 20-2:3984 12 LEU MDX 6.00 (# 3984:20 Single Ambig) &rst ixpk= 3984, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.08, r4= 9.83, igr1= 189, 754, igr2= 179, 180, 181, 183, 184, 185, &end # # 92 VAL HN 12 LEU MDX 6.00 (# 3985:20 Unique) &rst ixpk= 3985, iat=1484, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr2= 179, 180, 181, 183, 184, 185, &end # # 0 AMB 20-2:3986 12 LEU MDX 4.50 (# 3986:20 Single Ambig) &rst ixpk= 3986, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1430,1420, igr2= 179, 180, 181, 183, 184, 185, &end # # 46 ALA HN 10 VAL MG2 4.50 (# 3987:20 Unique) &rst ixpk= 3987, iat= 734, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 144, 145, 146, &end # # 0 AMB 20-2:3988 0 AMB 20-1:3988 4.50 (# 3988:20 Double Ambig) &rst ixpk= 3988, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1= 150,1258, igr2= 144, 145, 146,1303,1304,1305,1307,1308,1309, &end # # 0 AMB 20-2:3989 55 LYS HG- 4.50 (# 3989:20 Single Ambig) &rst ixpk= 3989, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 886, 900,1236, igr2= 871, 872, &end # # 0 AMB 20-2:3990 12 LEU MDY 3.50 (# 3990:20 Single Ambig) &rst ixpk= 3990, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 189, 754, igr2= 179, 180, 181, 183, 184, 185, &end # # 0 AMB 20-2:3991 55 LYS HG+ 4.50 (# 3991:20 Single Ambig) &rst ixpk= 3991, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 886,1236, igr2= 871, 872, &end # # 158 PRO HA 158 PRO HG+ 4.50 (# 3993:20 Unique) &rst ixpk= 3993, iat=2523, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2517,2518, &end # # 161 GLU HN 158 PRO HG+ 4.50 (# 3994:20 Unique) &rst ixpk= 3994, iat=2548, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2517,2518, &end # # 161 GLU HN 0 AMB 20-1:3995 4.50 (# 3995:20 Single Ambig) &rst ixpk= 3995, iat=2548, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr2=2517,2518,2517,2518, &end # # 154 PHE HB+ 151 LEU MDX 6.00 (# 3996:20 Unique) &rst ixpk= 3996, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.08, r4= 9.83, igr1=2454,2455, igr2=2401,2402,2403,2405,2406,2407, &end # # 0 AMB 20-2:3997 151 LEU MDX 4.50 (# 3997:20 Single Ambig) &rst ixpk= 3997, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1=2257,2261,2259, igr2=2401,2402,2403,2405,2406,2407, &end # # 138 ILE HN 151 LEU MDX 6.00 (# 3998:20 Unique) &rst ixpk= 3998, iat=2182, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr2=2401,2402,2403,2405,2406,2407, &end # # 151 LEU HN 151 LEU MDX 4.50 (# 3999:20 Unique) &rst ixpk= 3999, iat=2392, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=2401,2402,2403,2405,2406,2407, &end # # 0 AMB 20-2:4000 0 AMB 20-1:4000 4.50 (# 4000:20 Double Ambig) &rst ixpk= 4000, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1=1062,1027,1449, igr2=1034,1035, 179, 180, 181, 183, 184, 185, &end # # 0 AMB 20-2:4001 12 LEU MDY 4.50 (# 4001:20 Single Ambig) &rst ixpk= 4001, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1430,1420, igr2= 179, 180, 181, 183, 184, 185, &end # # 92 VAL HN 12 LEU MDY 4.50 (# 4002:20 Unique) &rst ixpk= 4002, iat=1484, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 179, 180, 181, 183, 184, 185, &end # # 180 GLN HN 0 AMB 20-1:4004 4.50 (# 4004:20 Single Ambig) &rst ixpk= 4004, iat=2882, -1, r1= 0.00, r2= 1.80, r3= 6.99, r4= 7.74, igr2=2906,2907,2872,2873,2874,2876,2877,2878,2872,2873, 2874,2876,2877,2878, &end # # 0 AMB 20-2:4005 47 ALA MB 3.50 (# 4005:20 Single Ambig) &rst ixpk= 4005, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 150, 770, igr2= 748, 749, 750, &end # # 77 LYS HN 77 LYS HG- 6.00 (# 4006:20 Unique) &rst ixpk= 4006, iat=1236, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2=1243,1244, &end # # 77 LYS HN 77 LYS HG+ 6.00 (# 4007:20 Unique) &rst ixpk= 4007, iat=1236, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2=1243,1244, &end # # 0 AMB 20-2:4008 0 AMB 20-1:4008 3.50 (# 4008:20 Double Ambig) &rst ixpk= 4008, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=2042,2621, igr2=2027,2028,2606,2607, &end # # 0 AMB 20-2:4009 0 AMB 20-1:4009 6.00 (# 4009:20 Double Ambig) &rst ixpk= 4009, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.49, r4= 9.24, igr1=2320,2137, igr2=2305,2306,2606,2607, &end # # 182 LYS HN 182 LYS HG- 3.50 (# 4010:20 Unique) &rst ixpk= 4010, iat=2921, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2928,2929, &end # # 0 AMB 20-2:4011 175 LEU MDY 3.50 (# 4011:20 Single Ambig) &rst ixpk= 4011, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2848,2795, igr2=2804,2805,2806,2808,2809,2810, &end # # 0 AMB 20-2:4012 65 LYS HG+ 3.50 (# 4012:20 Single Ambig) &rst ixpk= 4012, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1062,1027, igr2=1034,1035, &end # # 179 LEU HN 175 LEU MDY 4.50 (# 4013:20 Unique) &rst ixpk= 4013, iat=2863, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=2804,2805,2806,2808,2809,2810, &end # # 66 TRP HN 65 LYS HG+ 4.50 (# 4014:20 Unique) &rst ixpk= 4014, iat=1049, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1034,1035, &end # # 12 LEU HA 12 LEU MDY 3.50 (# 4015:20 Unique) &rst ixpk= 4015, iat= 172, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 179, 180, 181, 183, 184, 185, &end # # 50 PHE HA 12 LEU MDY 4.50 (# 4016:20 Unique) &rst ixpk= 4016, iat= 789, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 179, 180, 181, 183, 184, 185, &end # # 0 AMB 20-2:4017 151 LEU MDX 6.00 (# 4017:20 Single Ambig) &rst ixpk= 4017, iat= -1, -1, r1= 0.00, r2= 1.80, r3=10.90, r4=11.65, igr1=2460,2464,2458,2466,2255,2263, igr2=2401,2402,2403,2405,2406,2407, &end # # 12 LEU HN 12 LEU MDY 6.00 (# 4019:20 Unique) &rst ixpk= 4019, iat= 170, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr2= 179, 180, 181, 183, 184, 185, &end # # 135 ILE HA 151 LEU MDX 6.00 (# 4022:20 Unique) &rst ixpk= 4022, iat=2139, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr2=2401,2402,2403,2405,2406,2407, &end # # 172 LEU HA 175 LEU MDY 4.50 (# 4023:20 Unique) &rst ixpk= 4023, iat=2744, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=2804,2805,2806,2808,2809,2810, &end # # 0 AMB 20-2:4027 0 AMB 20-1:4027 6.00 (# 4027:20 Double Ambig) &rst ixpk= 4027, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.71, r4=10.46, igr1= 756, 902, 917, igr2= 748, 749, 750,1494,1495,1496, &end # # 0 AMB 20-2:4028 166 LEU MDY 3.50 (# 4028:20 Single Ambig) &rst ixpk= 4028, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2158,2184, igr2=2649,2650,2651,2653,2654,2655, &end # # 166 LEU HA 166 LEU MDY 3.50 (# 4029:20 Preassigned) &rst ixpk= 4029, iat=2642, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=2649,2650,2651,2653,2654,2655, &end # # 113 ILE HA 12 LEU MDY 6.00 (# 4030:20 Unique) &rst ixpk= 4030, iat=1817, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr2= 179, 180, 181, 183, 184, 185, &end # # 11 PHE HD 47 ALA MB 3.50 (# 4031:20 Unique) &rst ixpk= 4031, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 158, 166, igr2= 748, 749, 750, &end # # 0 AMB 20-2:4032 47 ALA MB 3.50 (# 4032:20 Single Ambig) &rst ixpk= 4032, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 925, 929, 197, 205, igr2= 748, 749, 750, &end # # 0 AMB 20-2:4039 157 LYS QD 2.70 (# 4039:20 Single Ambig) &rst ixpk= 4039, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.82, r4= 4.57, igr1=2498,2499,2498,2499, igr2=2501,2502, &end # # 178 GLU HG+ 175 LEU MDY 3.50 (# 4041:20 Unique) &rst ixpk= 4041, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2855,2856, igr2=2804,2805,2806,2808,2809,2810, &end # # 0 AMB 20-2:4042 12 LEU MDY 3.50 (# 4042:20 Single Ambig) &rst ixpk= 4042, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 791,1381, igr2= 179, 180, 181, 183, 184, 185, &end # # 134 TYR HD 179 LEU MDX 3.50 (# 4044:20 Unique) &rst ixpk= 4044, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2124,2133, igr2=2872,2873,2874,2876,2877,2878, &end # # 179 LEU HN 179 LEU MDX 3.50 (# 4045:20 Unique) &rst ixpk= 4045, iat=2863, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=2872,2873,2874,2876,2877,2878, &end # # 180 GLN HN 179 LEU MDX 4.50 (# 4046:20 Unique) &rst ixpk= 4046, iat=2882, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=2872,2873,2874,2876,2877,2878, &end # # 75 HIS HN 74 LYS HG+ 6.00 (# 4047:20 Unique) &rst ixpk= 4047, iat=1203, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2=1188,1189, &end # # 0 AMB 20-2:4050 166 LEU MDY 4.50 (# 4050:20 Single Ambig) &rst ixpk= 4050, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2659,2640, igr2=2649,2650,2651,2653,2654,2655, &end # # 0 AMB 20-2:4051 166 LEU MDY 4.50 (# 4051:20 Single Ambig) &rst ixpk= 4051, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2742,2783, igr2=2649,2650,2651,2653,2654,2655, &end # # 28 LEU HA 28 LEU MDY 3.50 (# 4053:20 Unique) &rst ixpk= 4053, iat= 426, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 433, 434, 435, 437, 438, 439, &end # # 0 AMB 20-2:4054 0 AMB 20-1:4054 4.50 (# 4054:20 Double Ambig) &rst ixpk= 4054, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=2230,2137, igr2=2215,2216,2606,2607, &end # # 182 LYS HA 182 LYS HG+ 4.50 (# 4055:20 Unique) &rst ixpk= 4055, iat=2923, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2928,2929, &end # # 130 ASP HB- 129 LYS QG 3.50 (# 4056:20 Unique) &rst ixpk= 4056, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2046,2047, igr2=2027,2028, &end # # 95 GLU HN 96 VAL MG2 4.50 (# 4057:20 Unique) &rst ixpk= 4057, iat=1524, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1549,1550,1551, &end # # 0 AMB 20-2:4058 96 VAL MG2 4.50 (# 4058:20 Single Ambig) &rst ixpk= 4058, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1484,1500, igr2=1549,1550,1551, &end # # 0 AMB 20-2:4059 96 VAL MG2 4.50 (# 4059:20 Single Ambig) &rst ixpk= 4059, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1473,1478,1471,1480, igr2=1549,1550,1551, &end # # 91 TYR HD 96 VAL MG2 6.00 (# 4060:20 Unique) &rst ixpk= 4060, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1471,1480, igr2=1549,1550,1551, &end # # 0 AMB 20-2:4061 92 VAL MG1 3.50 (# 4061:20 Single Ambig) &rst ixpk= 4061, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1565,1569,1563,1571, igr2=1490,1491,1492, &end # # 0 AMB 20-2:4062 0 AMB 20-1:4062 4.50 (# 4062:20 Double Ambig) &rst ixpk= 4062, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1=1567,1133, igr2=1490,1491,1492,1188,1189, &end # # 0 AMB 20-2:4063 9 LEU MDY 3.50 (# 4063:20 Single Ambig) &rst ixpk= 4063, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 134,1796, igr2= 124, 125, 126, 128, 129, 130, &end # # 45 PHE HD 9 LEU MDY 3.50 (# 4064:20 Unique) &rst ixpk= 4064, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 722, 730, igr2= 124, 125, 126, 128, 129, 130, &end # # 9 LEU HA 9 LEU MDY 3.50 (# 4065:20 Preassigned) &rst ixpk= 4065, iat= 117, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 124, 125, 126, 128, 129, 130, &end # # 35 MET HG+ 9 LEU MDY 4.50 (# 4066:20 Unique) &rst ixpk= 4066, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 551, 552, igr2= 124, 125, 126, 128, 129, 130, &end # # 0 AMB 20-2:4067 9 LEU MDY 3.50 (# 4067:20 Single Ambig) &rst ixpk= 4067, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1800, 681, igr2= 124, 125, 126, 128, 129, 130, &end # # 0 AMB 20-2:4068 47 ALA MB 4.50 (# 4068:20 Single Ambig) &rst ixpk= 4068, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1164, 136, igr2= 748, 749, 750, &end # # 0 AMB 20-2:4069 34 VAL MG2 4.50 (# 4069:20 Single Ambig) &rst ixpk= 4069, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 516, 585, igr2= 538, 539, 540, &end # # 120 THR HB 120 THR MG2 2.70 (# 4072:20 Preassigned) &rst ixpk= 4072, iat=1915, -1, r1= 0.00, r2= 1.80, r3= 3.24, r4= 3.99, igr2=1917,1918,1919, &end # # 83 THR HA 83 THR MG2 3.50 (# 4073:20 Unique) &rst ixpk= 4073, iat=1353, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1357,1358,1359, &end # # 0 AMB 20-2:4074 120 THR MG2 4.50 (# 4074:20 Single Ambig) &rst ixpk= 4074, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1903,1367, igr2=1917,1918,1919, &end # # 0 AMB 20-2:4075 81 LEU MDY 4.50 (# 4075:20 Single Ambig) &rst ixpk= 4075, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 828, 839, igr2=1322,1323,1324,1326,1327,1328, &end # # 73 LEU HA 73 LEU MDY 2.70 (# 4076:20 Unique) &rst ixpk= 4076, iat=1164, -1, r1= 0.00, r2= 1.80, r3= 3.64, r4= 4.39, igr2=1171,1172,1173,1175,1176,1177, &end # # 46 ALA HN 9 LEU MDY 6.00 (# 4077:20 Unique) &rst ixpk= 4077, iat= 734, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr2= 124, 125, 126, 128, 129, 130, &end # # 0 AMB 20-2:4078 9 LEU MDY 4.50 (# 4078:20 Single Ambig) &rst ixpk= 4078, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 150, 115, igr2= 124, 125, 126, 128, 129, 130, &end # # 29 ASP HN 28 LEU MDY 4.50 (# 4079:20 Unique) &rst ixpk= 4079, iat= 443, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 433, 434, 435, 437, 438, 439, &end # # 0 AMB 20-2:4080 0 AMB 20-1:4080 3.50 (# 4080:20 Double Ambig) &rst ixpk= 4080, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1236, 886, igr2=1230,1231,1232, 892, 893, 894, &end # # 83 THR HN 120 THR MG2 3.50 (# 4081:20 Unique) &rst ixpk= 4081, iat=1351, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1917,1918,1919, &end # # 65 LYS HN 64 VAL MG2 4.50 (# 4082:20 Unique) &rst ixpk= 4082, iat=1027, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1021,1022,1023, &end # # 63 TYR HD 64 VAL MG2 3.50 (# 4083:20 Unique) &rst ixpk= 4083, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 998,1007, igr2=1021,1022,1023, &end # # 44 GLN HE2+ 64 VAL MG2 6.00 (# 4084:20 Unique) &rst ixpk= 4084, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1= 709, 710, igr2=1021,1022,1023, &end # # 0 AMB 20-2:4085 34 VAL MG2 3.50 (# 4085:20 Single Ambig) &rst ixpk= 4085, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1= 467, 465, 469, 463, 471, igr2= 538, 539, 540, &end # # 0 AMB 20-2:4086 34 VAL MG2 3.50 (# 4086:20 Single Ambig) &rst ixpk= 4086, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1=2822,2830, 467, 465, 469, igr2= 538, 539, 540, &end # # 0 AMB 20-2:4087 34 VAL MG2 3.50 (# 4087:20 Single Ambig) &rst ixpk= 4087, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.81, r4= 6.56, igr1=2822,2830,2824,2828, 160, 164, 162, igr2= 538, 539, 540, &end # # 25 GLN HE2+ 28 LEU MDY 6.00 (# 4088:20 Unique) &rst ixpk= 4088, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.08, r4= 9.83, igr1= 378, 379, igr2= 433, 434, 435, 437, 438, 439, &end # # 27 ILE HN 28 LEU MDY 6.00 (# 4089:20 Unique) &rst ixpk= 4089, iat= 405, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr2= 433, 434, 435, 437, 438, 439, &end # # 28 LEU HN 28 LEU MDY 3.50 (# 4090:20 Unique) &rst ixpk= 4090, iat= 424, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 433, 434, 435, 437, 438, 439, &end # # 10 VAL HA 9 LEU MDY 4.50 (# 4092:20 Unique) &rst ixpk= 4092, iat= 136, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 124, 125, 126, 128, 129, 130, &end # # 73 LEU HA 28 LEU MDY 4.50 (# 4093:20 Unique) &rst ixpk= 4093, iat=1164, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 433, 434, 435, 437, 438, 439, &end # # 96 VAL HA 101 LEU MDY 3.50 (# 4094:20 Unique) &rst ixpk= 4094, iat=1541, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1638,1639,1640,1642,1643,1644, &end # # 0 AMB 20-2:4095 64 VAL MG2 3.50 (# 4095:20 Single Ambig) &rst ixpk= 4095, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 969,1650,1651, igr2=1021,1022,1023, &end # # 73 LEU HA 76 VAL MG2 3.50 (# 4096:20 Unique) &rst ixpk= 4096, iat=1164, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1230,1231,1232, &end # # 0 AMB 20-2:4097 92 VAL MG1 3.50 (# 4097:20 Single Ambig) &rst ixpk= 4097, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1500,1484, igr2=1490,1491,1492, &end # # 0 AMB 20-2:4098 0 AMB 20-1:4098 2.70 (# 4098:20 Double Ambig) &rst ixpk= 4098, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.84, r4= 7.59, igr1= 48, 49,2609,2610, 54, 55,2308,2309,2302,2303, 1240,1241,2925,2926,1246,1247,2603,2604,2603,2604, 2030,2031, igr2= 51, 52,2606,2607,2305,2306,1243,1244,2928,2929, 2027,2028, &end # # 0 AMB 20-2:4099 47 ALA MB 3.50 (# 4099:20 Single Ambig) &rst ixpk= 4099, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 904, 488, 489, 490, igr2= 748, 749, 750, &end # # 74 LYS HB+ 74 LYS HG- 3.50 (# 4100:20 Unique) &rst ixpk= 4100, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1185,1186, igr2=1188,1189, &end # # 0 AMB 20-2:4102 47 ALA MB 4.50 (# 4102:20 Single Ambig) &rst ixpk= 4102, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 736, 772, igr2= 748, 749, 750, &end # # 172 LEU HA 166 LEU MDY 3.50 (# 4104:20 Unique) &rst ixpk= 4104, iat=2744, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=2649,2650,2651,2653,2654,2655, &end # # 0 AMB 20-2:4106 34 VAL MG2 4.50 (# 4106:20 Single Ambig) &rst ixpk= 4106, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 544, 475, igr2= 538, 539, 540, &end # # 112 ILE HA 9 LEU MDY 4.50 (# 4109:20 Unique) &rst ixpk= 4109, iat=1798, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 124, 125, 126, 128, 129, 130, &end # # 0 AMB 20-2:4110 92 VAL MG1 2.70 (# 4110:20 Single Ambig) &rst ixpk= 4110, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1= 140, 141, 142,2060,2061,2062,1549,1550,1551, 179, 180, 181, 183, 184, 185, igr2=1490,1491,1492, &end # # 31 MET HA 34 VAL MG2 3.50 (# 4111:20 Unique) &rst ixpk= 4111, iat= 477, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 538, 539, 540, &end # # 33 ASP QB 34 VAL MG2 4.50 (# 4112:20 Unique) &rst ixpk= 4112, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 520, 521, igr2= 538, 539, 540, &end # # 0 AMB 20-2:4113 34 VAL MG2 6.00 (# 4113:20 Single Ambig) &rst ixpk= 4113, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.08, r4= 9.83, igr1= 482, 483, 551, 552, igr2= 538, 539, 540, &end # # 34 VAL HB 34 VAL MG2 3.50 (# 4115:20 Preassigned) &rst ixpk= 4115, iat= 532, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 538, 539, 540, &end # # 37 LYS QD 34 VAL MG2 4.50 (# 4116:20 Unique) &rst ixpk= 4116, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 595, 596, igr2= 538, 539, 540, &end # # 7 VAL MG1 9 LEU MDY 3.50 (# 4120:20 Unique) &rst ixpk= 4120, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 93, 94, 95, igr2= 124, 125, 126, 128, 129, 130, &end # # 73 LEU MDX 28 LEU MDY 3.50 (# 4121:20 Unique) &rst ixpk= 4121, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1171,1172,1173,1175,1176,1177, igr2= 433, 434, 435, 437, 438, 439, &end # # 0 AMB 20-2:4123 28 LEU MDY 3.50 (# 4123:20 Single Ambig) &rst ixpk= 4123, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.67, r4= 7.42, igr1=1171,1172,1173,1175,1176,1177, 428, 429, igr2= 433, 434, 435, 437, 438, 439, &end # # 0 AMB 20-2:4124 0 AMB 20-1:4124 3.50 (# 4124:20 Double Ambig) &rst ixpk= 4124, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1171,1172,1173,1175,1176,1177,1809,1810,1811, 534, 535, 536, 411, 412, 413, igr2= 433, 434, 435, 437, 438, 439, 124, 125, 126, 128, 129, 130, &end # # 76 VAL MG1 28 LEU MDY 3.50 (# 4125:20 Unique) &rst ixpk= 4125, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1226,1227,1228, igr2= 433, 434, 435, 437, 438, 439, &end # # 0 AMB 20-2:4126 28 LEU MDY 3.50 (# 4126:20 Single Ambig) &rst ixpk= 4126, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1= 431,1230,1231,1232, igr2= 433, 434, 435, 437, 438, 439, &end # # 28 LEU HB+ 28 LEU MDY 3.50 (# 4128:20 Unique) &rst ixpk= 4128, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 428, 429, igr2= 433, 434, 435, 437, 438, 439, &end # # 25 GLN HA 28 LEU MDY 3.50 (# 4129:20 Unique) &rst ixpk= 4129, iat= 368, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 433, 434, 435, 437, 438, 439, &end # # 0 AMB 20-2:4130 28 LEU MDY 3.50 (# 4130:20 Single Ambig) &rst ixpk= 4130, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1169,1167, igr2= 433, 434, 435, 437, 438, 439, &end # # 34 VAL HA 34 VAL MG2 3.50 (# 4133:20 Unique) &rst ixpk= 4133, iat= 530, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 538, 539, 540, &end # # 176 PHE HB+ 34 VAL MG2 4.50 (# 4135:20 Unique) &rst ixpk= 4135, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2818,2819, igr2= 538, 539, 540, &end # # 0 AMB 20-2:4137 9 LEU MDY 3.50 (# 4137:20 Single Ambig) &rst ixpk= 4137, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 719, 154, 155, igr2= 124, 125, 126, 128, 129, 130, &end # # 44 GLN HG+ 64 VAL MG2 3.50 (# 4138:20 Unique) &rst ixpk= 4138, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 704, 705, igr2=1021,1022,1023, &end # # 0 AMB 20-2:4139 76 VAL MG1 3.50 (# 4139:20 Single Ambig) &rst ixpk= 4139, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1224,1262, igr2=1226,1227,1228, &end # # 0 AMB 20-2:4140 0 AMB 20-1:4140 3.50 (# 4140:20 Double Ambig) &rst ixpk= 4140, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.77, r4= 6.52, igr1=2438,2439, 774, 775, igr2=2435,2436,1226,1227,1228, &end # # 0 AMB 20-2:4141 64 VAL MG2 3.50 (# 4141:20 Single Ambig) &rst ixpk= 4141, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 994, 995, 971, 972, igr2=1021,1022,1023, &end # # 76 VAL HB 76 VAL MG2 3.50 (# 4142:20 Unique) &rst ixpk= 4142, iat=1224, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1230,1231,1232, &end # # 0 AMB 20-2:4143 76 VAL MG1 3.50 (# 4143:20 Single Ambig) &rst ixpk= 4143, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 356, 360, 358, igr2=1226,1227,1228, &end # # 58 PHE HE 73 LEU MDY 3.50 (# 4144:20 Unique) &rst ixpk= 4144, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 925, 929, igr2=1171,1172,1173,1175,1176,1177, &end # # 0 AMB 20-2:4145 73 LEU MDY 3.50 (# 4145:20 Single Ambig) &rst ixpk= 4145, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 925, 929, 923, 931, 201, 927, igr2=1171,1172,1173,1175,1176,1177, &end # # 0 AMB 20-2:4146 92 VAL MG1 3.50 (# 4146:20 Single Ambig) &rst ixpk= 4146, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1565,1569,1555, igr2=1490,1491,1492, &end # # 57 GLU HG- 76 VAL MG2 3.50 (# 4147:20 Unique) &rst ixpk= 4147, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 907, 908, igr2=1230,1231,1232, &end # # 74 LYS QE 74 LYS HG+ 3.50 (# 4148:20 Preassigned) &rst ixpk= 4148, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1194,1195, igr2=1188,1189, &end # # 89 ILE HA 92 VAL MG1 6.00 (# 4149:20 Unique) &rst ixpk= 4149, iat=1432, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=1490,1491,1492, &end # # 132 ILE HB 110 VAL MG2 3.50 (# 4150:20 Unique) &rst ixpk= 4150, iat=2077, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1771,1772,1773, &end # # 0 AMB 20-2:4151 73 LEU MDY 3.50 (# 4151:20 Single Ambig) &rst ixpk= 4151, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1114, 905, igr2=1171,1172,1173,1175,1176,1177, &end # # 45 PHE HA 9 LEU MDY 6.00 (# 4153:20 Unique) &rst ixpk= 4153, iat= 716, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr2= 124, 125, 126, 128, 129, 130, &end # # 0 AMB 20-2:4154 28 LEU MDY 3.50 (# 4154:20 Single Ambig) &rst ixpk= 4154, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.53, r4= 7.28, igr1= 199, 203, 201, 197, 205, 354, 362, igr2= 433, 434, 435, 437, 438, 439, &end # # 0 AMB 20-2:4155 9 LEU MDY 3.50 (# 4155:20 Single Ambig) &rst ixpk= 4155, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 158, 166, 726, igr2= 124, 125, 126, 128, 129, 130, &end # # 0 AMB 20-2:4156 9 LEU MDY 3.50 (# 4156:20 Single Ambig) &rst ixpk= 4156, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 122,1806,1807, igr2= 124, 125, 126, 128, 129, 130, &end # # 0 AMB 20-2:4157 9 LEU MDY 3.50 (# 4157:20 Single Ambig) &rst ixpk= 4157, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1= 119,1802,1803,1804, igr2= 124, 125, 126, 128, 129, 130, &end # # 0 AMB 20-2:4159 153 LYS HG- 3.50 (# 4159:20 Single Ambig) &rst ixpk= 4159, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=2438,2439,2432,2433, igr2=2435,2436, &end # # 153 LYS HE- 153 LYS HG- 6.00 (# 4160:20 Unique) &rst ixpk= 4160, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1=2441,2442, igr2=2435,2436, &end # # 153 LYS HE+ 153 LYS HG- 6.00 (# 4161:20 Unique) &rst ixpk= 4161, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1=2441,2442, igr2=2435,2436, &end # # 0 AMB 20-2:4162 7 VAL MG1 4.50 (# 4162:20 Single Ambig) &rst ixpk= 4162, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1= 87, 709, 710, igr2= 93, 94, 95, &end # # 111 LEU HN 110 VAL MG2 4.50 (# 4163:20 Unique) &rst ixpk= 4163, iat=1777, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1771,1772,1773, &end # # 0 AMB 20-2:4164 0 AMB 20-1:4164 3.50 (# 4164:20 Double Ambig) &rst ixpk= 4164, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.06, r4= 6.81, igr1=1739,2073,1294, igr2=1771,1772,1773,1322,1323,1324,1326,1327,1328, &end # # 77 LYS HN 76 VAL MG1 3.50 (# 4165:20 Unique) &rst ixpk= 4165, iat=1236, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1226,1227,1228, &end # # 0 AMB 20-2:4166 155 ALA MB 4.50 (# 4166:20 Single Ambig) &rst ixpk= 4166, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1=2583,2428,2548, igr2=2474,2475,2476, &end # # 152 HIS HN 155 ALA MB 6.00 (# 4167:20 Unique) &rst ixpk= 4167, iat=2411, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=2474,2475,2476, &end # # 0 AMB 20-2:4168 155 ALA MB 4.50 (# 4168:20 Single Ambig) &rst ixpk= 4168, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2137,2599, igr2=2474,2475,2476, &end # # 134 TYR HA 155 ALA MB 4.50 (# 4169:20 Unique) &rst ixpk= 4169, iat=2118, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=2474,2475,2476, &end # # 0 AMB 20-2:4170 155 ALA MB 6.00 (# 4170:20 Single Ambig) &rst ixpk= 4170, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=2139,2094, igr2=2474,2475,2476, &end # # 162 PHE HB- 155 ALA MB 3.50 (# 4171:20 Unique) &rst ixpk= 4171, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2567,2568, igr2=2474,2475,2476, &end # # 0 AMB 20-2:4172 155 ALA MB 3.50 (# 4172:20 Single Ambig) &rst ixpk= 4172, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2531,2532,2533,2150,2151,2152, igr2=2474,2475,2476, &end # # 0 AMB 20-2:4173 155 ALA MB 3.50 (# 4173:20 Single Ambig) &rst ixpk= 4173, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2141,2097, igr2=2474,2475,2476, &end # # 0 AMB 20-2:4174 155 ALA MB 4.50 (# 4174:20 Single Ambig) &rst ixpk= 4174, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2504,2505,2454,2455, igr2=2474,2475,2476, &end # # 0 AMB 20-2:4175 155 ALA MB 4.50 (# 4175:20 Single Ambig) &rst ixpk= 4175, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.07, r4= 7.82, igr1=2504,2505,2484,2485,2416, igr2=2474,2475,2476, &end # # 0 AMB 20-2:4176 155 ALA MB 4.50 (# 4176:20 Single Ambig) &rst ixpk= 4176, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1=2493,2565,2452, igr2=2474,2475,2476, &end # # 0 AMB 20-2:4177 0 AMB 20-1:4177 2.70 (# 4177:20 Double Ambig) &rst ixpk= 4177, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.51, r4= 6.26, igr1=1317,1169,1167,1320, 498, 499, igr2=1322,1323,1324,1326,1327,1328,1171,1172,1173,1175, 1176,1177, &end # # 0 AMB 20-2:4178 0 AMB 20-1:4178 2.70 (# 4178:20 Double Ambig) &rst ixpk= 4178, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.89, r4= 6.64, igr1= 488, 489, 490,1166,1765,2083,2084, 557, 558, 559, 479, 480, igr2=1171,1172,1173,1175,1176,1177,1771,1772,1773, &end # # 0 AMB 20-2:4179 76 VAL MG2 3.50 (# 4179:20 Single Ambig) &rst ixpk= 4179, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.81, r4= 6.56, igr1= 774, 775, 904, 488, 489, 490,1166, igr2=1230,1231,1232, &end # # 101 LEU HG 101 LEU MDY 2.70 (# 4180:20 Unique) &rst ixpk= 4180, iat=1636, -1, r1= 0.00, r2= 1.80, r3= 3.64, r4= 4.39, igr2=1638,1639,1640,1642,1643,1644, &end # # 0 AMB 20-2:4181 76 VAL MG2 4.50 (# 4181:20 Single Ambig) &rst ixpk= 4181, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1= 905, 777, 778, igr2=1230,1231,1232, &end # # 64 VAL HB 64 VAL MG1 3.50 (# 4182:20 Unique) &rst ixpk= 4182, iat=1015, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1017,1018,1019, &end # # 12 LEU HA 48 VAL MGX 4.50 (# 4183:20 Unique) &rst ixpk= 4183, iat= 172, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 760, 761, 762, 764, 765, 766, &end # # 0 AMB 20-2:4184 48 VAL MGX 4.50 (# 4184:20 Single Ambig) &rst ixpk= 4184, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 789, 746, igr2= 760, 761, 762, 764, 765, 766, &end # # 108 THR HG1 108 THR MG2 3.50 (# 4185:20 Unique) &rst ixpk= 4185, iat=1735, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1731,1732,1733, &end # # 85 THR HG1 83 THR MG2 3.50 (# 4186:20 Unique) &rst ixpk= 4186, iat=1389, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1357,1358,1359, &end # # 0 AMB 20-2:4187 110 VAL MG2 4.50 (# 4187:20 Single Ambig) &rst ixpk= 4187, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 117,1779, igr2=1771,1772,1773, &end # # 162 PHE HN 155 ALA MB 4.50 (# 4188:20 Unique) &rst ixpk= 4188, iat=2563, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=2474,2475,2476, &end # # 109 LYS HN 108 THR MG2 3.50 (# 4190:20 Unique) &rst ixpk= 4190, iat=1739, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1731,1732,1733, &end # # 0 AMB 20-2:4191 48 VAL MGX 3.50 (# 4191:20 Single Ambig) &rst ixpk= 4191, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 864, 770, igr2= 760, 761, 762, 764, 765, 766, &end # # 102 GLY HN 101 LEU MDY 4.50 (# 4192:20 Unique) &rst ixpk= 4192, iat=1648, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1638,1639,1640,1642,1643,1644, &end # # 98 ARG HN 101 LEU MDY 4.50 (# 4193:20 Unique) &rst ixpk= 4193, iat=1575, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1638,1639,1640,1642,1643,1644, &end # # 8 ASP HN 110 VAL MG2 4.50 (# 4194:20 Unique) &rst ixpk= 4194, iat= 103, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1771,1772,1773, &end # # 0 AMB 20-2:4196 72 LEU MDY 3.50 (# 4196:20 Single Ambig) &rst ixpk= 4196, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=1145,1117, 994, 995, igr2=1152,1153,1154,1156,1157,1158, &end # # 28 LEU MDY 76 VAL MG1 3.50 (# 4197:20 Unique) &rst ixpk= 4197, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 433, 434, 435, 437, 438, 439, igr2=1226,1227,1228, &end # # 0 AMB 20-2:4199 76 VAL MG2 3.50 (# 4199:20 Single Ambig) &rst ixpk= 4199, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 201,1220, igr2=1230,1231,1232, &end # # 0 AMB 20-2:4200 73 LEU MDY 3.50 (# 4200:20 Single Ambig) &rst ixpk= 4200, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=1162, 927, 199, 203, igr2=1171,1172,1173,1175,1176,1177, &end # # 0 AMB 20-2:4201 56 THR MG2 3.50 (# 4201:20 Single Ambig) &rst ixpk= 4201, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 915, 744, igr2= 892, 893, 894, &end # # 0 AMB 20-2:4202 101 LEU MDY 3.50 (# 4202:20 Single Ambig) &rst ixpk= 4202, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1588,1629, igr2=1638,1639,1640,1642,1643,1644, &end # # 0 AMB 20-2:4203 101 LEU MDY 3.50 (# 4203:20 Single Ambig) &rst ixpk= 4203, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1588,1629, igr2=1638,1639,1640,1642,1643,1644, &end # # 0 AMB 20-2:4204 38 LEU MDY 3.50 (# 4204:20 Single Ambig) &rst ixpk= 4204, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=2894,2895, 726, 724, 728, igr2= 616, 617, 618, 620, 621, 622, &end # # 0 AMB 20-2:4205 172 LEU MDY 4.50 (# 4205:20 Single Ambig) &rst ixpk= 4205, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1=2742, 405,2761, igr2=2751,2752,2753,2755,2756,2757, &end # # 0 AMB 20-2:4207 0 AMB 20-1:4207 3.50 (# 4207:20 Double Ambig) &rst ixpk= 4207, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 356, 360, 358, 465, 469, igr2= 433, 434, 435, 437, 438, 439,2751,2752,2753,2755, 2756,2757, &end # # 0 AMB 20-2:4208 73 LEU MDY 3.50 (# 4208:20 Single Ambig) &rst ixpk= 4208, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 494,1143, igr2=1171,1172,1173,1175,1176,1177, &end # # 0 AMB 20-2:4209 48 VAL MGX 3.50 (# 4209:20 Single Ambig) &rst ixpk= 4209, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=1473,1478,1471,1480, igr2= 760, 761, 762, 764, 765, 766, &end # # 91 TYR HD 48 VAL MGX 3.50 (# 4210:20 Unique) &rst ixpk= 4210, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1471,1480, igr2= 760, 761, 762, 764, 765, 766, &end # # 0 AMB 20-2:4211 0 AMB 20-1:4211 3.50 (# 4211:20 Double Ambig) &rst ixpk= 4211, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1=2450, 358, 201, igr2=2435,2436,1226,1227,1228, &end # # 0 AMB 20-2:4212 0 AMB 20-1:4212 3.50 (# 4212:20 Double Ambig) &rst ixpk= 4212, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.77, r4= 6.52, igr1=2450, 199, 203, 201, igr2=2435,2436,1226,1227,1228, &end # # 50 PHE HZ 83 THR MG2 3.50 (# 4213:20 Unique) &rst ixpk= 4213, iat= 799, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1357,1358,1359, &end # # 50 PHE HE 83 THR MG2 3.50 (# 4214:20 Unique) &rst ixpk= 4214, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 797, 801, igr2=1357,1358,1359, &end # # 0 AMB 20-2:4216 0 AMB 20-1:4216 3.50 (# 4216:20 Double Ambig) &rst ixpk= 4216, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 886, 900, igr2= 760, 761, 762, 764, 765, 766, 892, 893, 894, &end # # 0 AMB 20-2:4217 0 AMB 20-1:4217 3.50 (# 4217:20 Double Ambig) &rst ixpk= 4217, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1=2428, 782, 783, igr2=2435,2436,1226,1227,1228, &end # # 0 AMB 20-2:4218 172 LEU MDY 2.70 (# 4218:20 Single Ambig) &rst ixpk= 4218, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.25, r4= 6.00, igr1=2649,2650,2651,2653,2654,2655,2162,2163,2164, igr2=2751,2752,2753,2755,2756,2757, &end # # 138 ILE MD1 172 LEU MDY 3.50 (# 4219:20 Unique) &rst ixpk= 4219, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2195,2196,2197, igr2=2751,2752,2753,2755,2756,2757, &end # # 34 VAL MG2 9 LEU MDY 3.50 (# 4220:20 Unique) &rst ixpk= 4220, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 538, 539, 540, igr2= 124, 125, 126, 128, 129, 130, &end # # 0 AMB 20-2:4221 172 LEU MDY 3.50 (# 4221:20 Single Ambig) &rst ixpk= 4221, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 415, 416,1847,1848,1849, igr2=2751,2752,2753,2755,2756,2757, &end # # 114 ILE MG2 172 LEU MDY 3.50 (# 4222:20 Unique) &rst ixpk= 4222, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1840,1841,1842, igr2=2751,2752,2753,2755,2756,2757, &end # # 0 AMB 20-2:4223 172 LEU MDY 3.50 (# 4223:20 Single Ambig) &rst ixpk= 4223, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2746,2747,2647, igr2=2751,2752,2753,2755,2756,2757, &end # # 172 LEU HG 172 LEU MDY 3.50 (# 4224:20 Unique) &rst ixpk= 4224, iat=2749, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=2751,2752,2753,2755,2756,2757, &end # # 0 AMB 20-2:4225 172 LEU MDY 3.50 (# 4225:20 Single Ambig) &rst ixpk= 4225, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 387, 388,2746,2747,2800, igr2=2751,2752,2753,2755,2756,2757, &end # # 0 AMB 20-2:4226 172 LEU MDY 3.50 (# 4226:20 Single Ambig) &rst ixpk= 4226, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 387, 388,2799, igr2=2751,2752,2753,2755,2756,2757, &end # # 0 AMB 20-2:4227 9 LEU MDY 3.50 (# 4227:20 Single Ambig) &rst ixpk= 4227, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1800, 681, igr2= 124, 125, 126, 128, 129, 130, &end # # 30 PHE QB 172 LEU MDY 3.50 (# 4228:20 Unique) &rst ixpk= 4228, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 459, 460, igr2=2751,2752,2753,2755,2756,2757, &end # # 172 LEU HA 172 LEU MDY 3.50 (# 4229:20 Preassigned) &rst ixpk= 4229, iat=2744, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=2751,2752,2753,2755,2756,2757, &end # # 27 ILE HA 172 LEU MDY 3.50 (# 4230:20 Unique) &rst ixpk= 4230, iat= 407, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=2751,2752,2753,2755,2756,2757, &end # # 0 AMB 20-2:4231 0 AMB 20-1:4231 3.50 (# 4231:20 Double Ambig) &rst ixpk= 4231, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=2744, 368, igr2=2751,2752,2753,2755,2756,2757, 433, 434, 435, 437, 438, 439, &end # # 57 GLU HG+ 76 VAL MG1 4.50 (# 4232:20 Unique) &rst ixpk= 4232, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 907, 908, igr2=1226,1227,1228, &end # # 57 GLU HG- 76 VAL MG1 4.50 (# 4233:20 Unique) &rst ixpk= 4233, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 907, 908, igr2=1226,1227,1228, &end # # 0 AMB 20-2:4234 64 VAL MG2 3.50 (# 4234:20 Single Ambig) &rst ixpk= 4234, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1086,1087, 951, 952, 951, 952, igr2=1021,1022,1023, &end # # 0 AMB 20-2:4236 38 LEU MDY 3.50 (# 4236:20 Single Ambig) &rst ixpk= 4236, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 614, 611, 612, igr2= 616, 617, 618, 620, 621, 622, &end # # 0 AMB 20-2:4237 163 VAL MG2 3.50 (# 4237:20 Single Ambig) &rst ixpk= 4237, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2474,2475,2476,2397, igr2=2593,2594,2595, &end # # 0 AMB 20-2:4238 0 AMB 20-1:4238 3.50 (# 4238:20 Double Ambig) &rst ixpk= 4238, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 433, 434, 435, 437, 438, 439, 93, 94, 95,1148, igr2=1171,1172,1173,1175,1176,1177,1771,1772,1773, &end # # 57 GLU HG+ 76 VAL MG2 3.50 (# 4239:20 Unique) &rst ixpk= 4239, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 907, 908, igr2=1230,1231,1232, &end # # 0 AMB 20-2:4240 0 AMB 20-1:4240 3.50 (# 4240:20 Double Ambig) &rst ixpk= 4240, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.67, r4= 7.42, igr1= 907, 908,1282,1283, igr2=1171,1172,1173,1175,1176,1177,1322,1323,1324,1326, 1327,1328, &end # # 0 AMB 20-2:4241 0 AMB 20-1:4241 3.50 (# 4241:20 Double Ambig) &rst ixpk= 4241, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.19, r4= 7.94, igr1= 907, 908,1282,1283, 107, igr2=1171,1172,1173,1175,1176,1177,1322,1323,1324,1326, 1327,1328,1771,1772,1773, &end # # 0 AMB 20-2:4242 0 AMB 20-1:4242 2.70 (# 4242:20 Double Ambig) &rst ixpk= 4242, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.81, r4= 6.56, igr1=1731,1732,1733,1230,1231,1232,2083,2084, 748, 749, 750, igr2=1771,1772,1773,1171,1172,1173,1175,1176,1177, &end # # 28 LEU MDY 76 VAL MG2 3.50 (# 4244:20 Unique) &rst ixpk= 4244, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 433, 434, 435, 437, 438, 439, igr2=1230,1231,1232, &end # # 28 LEU MDY 73 LEU MDY 3.50 (# 4245:20 Unique) &rst ixpk= 4245, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 433, 434, 435, 437, 438, 439, igr2=1171,1172,1173,1175,1176,1177, &end # # 135 ILE MG2 155 ALA MB 3.50 (# 4246:20 Unique) &rst ixpk= 4246, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2143,2144,2145, igr2=2474,2475,2476, &end # # 0 AMB 20-2:4247 172 LEU MDY 2.70 (# 4247:20 Single Ambig) &rst ixpk= 4247, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.25, r4= 6.00, igr1=2649,2650,2651,2653,2654,2655,2169,2170,2171, igr2=2751,2752,2753,2755,2756,2757, &end # # 150 THR HN 150 THR MG2 3.50 (# 4249:20 Preassigned) &rst ixpk= 4249, iat=2378, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2384,2385,2386, &end # # 85 THR HN 83 THR MG2 4.50 (# 4250:20 Unique) &rst ixpk= 4250, iat=1379, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1357,1358,1359, &end # # 0 AMB 20-2:4251 83 THR MG2 4.50 (# 4251:20 Single Ambig) &rst ixpk= 4251, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1=1379,1867,1901, igr2=1357,1358,1359, &end # # 121 ASP HN 0 AMB 20-1:4252 4.50 (# 4252:20 Single Ambig) &rst ixpk= 4252, iat=1925, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1917,1918,1919,1357,1358,1359, &end # # 120 THR HN 0 AMB 20-1:4253 3.50 (# 4253:20 Single Ambig) &rst ixpk= 4253, iat=1911, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1917,1918,1919,1357,1358,1359, &end # # 110 VAL HN 108 THR MG2 4.50 (# 4254:20 Unique) &rst ixpk= 4254, iat=1761, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1731,1732,1733, &end # # 0 AMB 20-2:4255 56 THR MG2 3.50 (# 4255:20 Single Ambig) &rst ixpk= 4255, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 900, 886, igr2= 892, 893, 894, &end # # 0 AMB 20-2:4256 7 VAL MG1 3.50 (# 4256:20 Single Ambig) &rst ixpk= 4256, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 103, 115, igr2= 93, 94, 95, &end # # 43 TYR HE 7 VAL MG1 4.50 (# 4258:20 Unique) &rst ixpk= 4258, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 686, 691, igr2= 93, 94, 95, &end # # 44 GLN HE2- 7 VAL MG1 4.50 (# 4259:20 Unique) &rst ixpk= 4259, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 709, 710, igr2= 93, 94, 95, &end # # 163 VAL HN 163 VAL MG2 3.50 (# 4260:20 Unique) &rst ixpk= 4260, iat=2583, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2593,2594,2595, &end # # 152 HIS HN 163 VAL MG2 4.50 (# 4261:20 Unique) &rst ixpk= 4261, iat=2411, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=2593,2594,2595, &end # # 67 LYS HN 72 LEU MDY 6.00 (# 4262:20 Unique) &rst ixpk= 4262, iat=1073, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr2=1152,1153,1154,1156,1157,1158, &end # # 63 TYR HN 72 LEU MDY 4.50 (# 4263:20 Unique) &rst ixpk= 4263, iat= 990, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1152,1153,1154,1156,1157,1158, &end # # 59 ASP HN 72 LEU MDY 6.00 (# 4264:20 Unique) &rst ixpk= 4264, iat= 935, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr2=1152,1153,1154,1156,1157,1158, &end # # 135 ILE HN 163 VAL MG2 4.50 (# 4266:20 Unique) &rst ixpk= 4266, iat=2137, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=2593,2594,2595, &end # # 0 AMB 20-2:4267 52 THR MG2 4.50 (# 4267:20 Single Ambig) &rst ixpk= 4267, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1=1374,1375,1332, igr2= 824, 825, 826, &end # # 0 AMB 20-2:4268 0 AMB 20-1:4268 3.50 (# 4268:20 Double Ambig) &rst ixpk= 4268, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 782, 783,2848, igr2=1226,1227,1228,2840,2841,2842, &end # # 152 HIS HD2 163 VAL MG2 3.50 (# 4269:20 Unique) &rst ixpk= 4269, iat=2424, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2593,2594,2595, &end # # 152 HIS HD2 163 VAL MG2 4.50 (# 4270:20 Unique) &rst ixpk= 4270, iat=2424, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=2593,2594,2595, &end # # 0 AMB 20-2:4271 163 VAL MG2 3.50 (# 4271:20 Single Ambig) &rst ixpk= 4271, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2470,2450, igr2=2593,2594,2595, &end # # 162 PHE HN 163 VAL MG2 4.50 (# 4274:20 Unique) &rst ixpk= 4274, iat=2563, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=2593,2594,2595, &end # # 66 TRP HN 72 LEU MDY 4.50 (# 4275:20 Unique) &rst ixpk= 4275, iat=1049, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1152,1153,1154,1156,1157,1158, &end # # 0 AMB 20-2:4276 0 AMB 20-1:4276 4.50 (# 4276:20 Double Ambig) &rst ixpk= 4276, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1= 607,1027, igr2= 616, 617, 618, 620, 621, 622,1152,1153,1154,1156, 1157,1158, &end # # 66 TRP HD1 72 LEU MDY 4.50 (# 4278:20 Unique) &rst ixpk= 4278, iat=1057, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1152,1153,1154,1156,1157,1158, &end # # 71 ALA HN 72 LEU MDY 4.50 (# 4279:20 Unique) &rst ixpk= 4279, iat=1133, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1152,1153,1154,1156,1157,1158, &end # # 83 THR HN 82 LEU MDY 3.50 (# 4280:20 Unique) &rst ixpk= 4280, iat=1351, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1341,1342,1343,1345,1346,1347, &end # # 0 AMB 20-2:4281 0 AMB 20-1:4281 3.50 (# 4281:20 Double Ambig) &rst ixpk= 4281, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.60, r4= 7.35, igr1=1332, 475,1567, igr2=1322,1323,1324,1326,1327,1328,1171,1172,1173,1175, 1176,1177,1771,1772,1773, &end # # 43 TYR HA 7 VAL MG1 4.50 (# 4284:20 Unique) &rst ixpk= 4284, iat= 678, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 93, 94, 95, &end # # 9 LEU HA 7 VAL MG1 4.50 (# 4285:20 Unique) &rst ixpk= 4285, iat= 117, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 93, 94, 95, &end # # 85 THR MG2 83 THR MG2 3.50 (# 4286:20 Unique) &rst ixpk= 4286, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1385,1386,1387, igr2=1357,1358,1359, &end # # 0 AMB 20-2:4287 83 THR MG2 4.50 (# 4287:20 Single Ambig) &rst ixpk= 4287, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 213, 214, 213, 214, igr2=1357,1358,1359, &end # # 0 AMB 20-2:4288 83 THR MG2 4.50 (# 4288:20 Single Ambig) &rst ixpk= 4288, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 211,1383, igr2=1357,1358,1359, &end # # 0 AMB 20-2:4290 52 THR MG2 3.50 (# 4290:20 Single Ambig) &rst ixpk= 4290, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 836, 837,1369, 834, igr2= 824, 825, 826, &end # # 81 LEU HA 81 LEU MDY 3.50 (# 4291:20 Preassigned) &rst ixpk= 4291, iat=1315, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1322,1323,1324,1326,1327,1328, &end # # 108 THR HB 108 THR MG2 3.50 (# 4292:20 Preassigned) &rst ixpk= 4292, iat=1729, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1731,1732,1733, &end # # 72 LEU HG 72 LEU MDY 4.50 (# 4295:20 Unique) &rst ixpk= 4295, iat=1150, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1152,1153,1154,1156,1157,1158, &end # # 163 VAL HB 163 VAL MG2 3.50 (# 4296:20 Preassigned) &rst ixpk= 4296, iat=2587, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2593,2594,2595, &end # # 0 AMB 20-2:4297 163 VAL MG2 4.50 (# 4297:20 Single Ambig) &rst ixpk= 4297, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2399,2141, igr2=2593,2594,2595, &end # # 0 AMB 20-2:4298 0 AMB 20-1:4298 2.70 (# 4298:20 Double Ambig) &rst ixpk= 4298, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.05, r4= 6.80, igr1=1771,1772,1773,1341,1342,1343,1345,1346,1347,1322, 1323,1324,1326,1327,1328,1322,1323,1324,1326,1327, 1328, igr2=1731,1732,1733, 824, 825, 826, &end # # 0 AMB 20-2:4299 72 LEU MDY 6.00 (# 4299:20 Single Ambig) &rst ixpk= 4299, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.08, r4= 9.83, igr1=1097, 917, igr2=1152,1153,1154,1156,1157,1158, &end # # 135 ILE HA 163 VAL MG2 6.00 (# 4300:20 Unique) &rst ixpk= 4300, iat=2139, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=2593,2594,2595, &end # # 60 PHE HA 64 VAL MG2 6.00 (# 4301:20 Unique) &rst ixpk= 4301, iat= 949, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=1021,1022,1023, &end # # 83 THR HG1 83 THR MG2 4.50 (# 4302:20 Unique) &rst ixpk= 4302, iat=1361, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1357,1358,1359, &end # # 59 ASP HA 46 ALA MB 3.50 (# 4303:20 Unique) &rst ixpk= 4303, iat= 937, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 738, 739, 740, &end # # 0 AMB 20-2:4304 163 VAL MG2 3.50 (# 4304:20 Single Ambig) &rst ixpk= 4304, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2413,2529,2567,2568, igr2=2593,2594,2595, &end # # 162 PHE HB- 163 VAL MG2 4.50 (# 4305:20 Unique) &rst ixpk= 4305, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2567,2568, igr2=2593,2594,2595, &end # # 58 PHE HB- 72 LEU MDY 3.50 (# 4306:20 Unique) &rst ixpk= 4306, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 919, 920, igr2=1152,1153,1154,1156,1157,1158, &end # # 0 AMB 20-2:4307 72 LEU MDY 3.50 (# 4307:20 Single Ambig) &rst ixpk= 4307, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1075,1054, igr2=1152,1153,1154,1156,1157,1158, &end # # 63 TYR HA 72 LEU MDY 4.50 (# 4308:20 Unique) &rst ixpk= 4308, iat= 992, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1152,1153,1154,1156,1157,1158, &end # # 62 ASP HA 72 LEU MDY 3.50 (# 4310:20 Unique) &rst ixpk= 4310, iat= 980, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1152,1153,1154,1156,1157,1158, &end # # 82 LEU HA 82 LEU MDY 3.50 (# 4311:20 Preassigned) &rst ixpk= 4311, iat=1334, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1341,1342,1343,1345,1346,1347, &end # # 0 AMB 20-2:4312 150 THR MG2 3.50 (# 4312:20 Single Ambig) &rst ixpk= 4312, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2337,2382, igr2=2384,2385,2386, &end # # 150 THR HA 150 THR MG2 3.50 (# 4313:20 Unique) &rst ixpk= 4313, iat=2380, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2384,2385,2386, &end # # 59 ASP HB- 56 THR MG2 3.50 (# 4314:20 Unique) &rst ixpk= 4314, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 939, 940, igr2= 892, 893, 894, &end # # 59 ASP HB+ 56 THR MG2 3.50 (# 4315:20 Unique) &rst ixpk= 4315, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 939, 940, igr2= 892, 893, 894, &end # # 0 AMB 20-2:4316 0 AMB 20-1:4316 3.50 (# 4316:20 Double Ambig) &rst ixpk= 4316, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 822,1727, igr2=1322,1323,1324,1326,1327,1328,1771,1772,1773, &end # # 108 THR HN 7 VAL MG1 6.00 (# 4317:20 Unique) &rst ixpk= 4317, iat=1725, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2= 93, 94, 95, &end # # 0 AMB 20-2:4319 163 VAL MG2 6.00 (# 4319:20 Single Ambig) &rst ixpk= 4319, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=2480,2537, igr2=2593,2594,2595, &end # # 101 LEU HA 101 LEU MDY 3.50 (# 4320:20 Preassigned) &rst ixpk= 4320, iat=1631, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1638,1639,1640,1642,1643,1644, &end # # 56 THR HA 48 VAL MGX 3.50 (# 4321:20 Unique) &rst ixpk= 4321, iat= 888, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 760, 761, 762, 764, 765, 766, &end # # 0 AMB 20-2:4322 155 ALA MB 3.50 (# 4322:20 Single Ambig) &rst ixpk= 4322, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1=2567,2568,2472,2529,2413, igr2=2474,2475,2476, &end # # 38 LEU HA 38 LEU MDY 3.50 (# 4324:20 Unique) &rst ixpk= 4324, iat= 609, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 616, 617, 618, 620, 621, 622, &end # # 0 AMB 20-2:4325 72 LEU MDY 3.50 (# 4325:20 Single Ambig) &rst ixpk= 4325, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 919, 920, 982, igr2=1152,1153,1154,1156,1157,1158, &end # # 0 AMB 20-2:4326 94 THR MG2 3.50 (# 4326:20 Single Ambig) &rst ixpk= 4326, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1514,1451, igr2=1516,1517,1518, &end # # 0 AMB 20-2:4327 96 VAL MG1 4.50 (# 4327:20 Single Ambig) &rst ixpk= 4327, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1=1486,1559,1560, igr2=1545,1546,1547, &end # # 0 AMB 20-2:4328 46 ALA MB 4.50 (# 4328:20 Single Ambig) &rst ixpk= 4328, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.47, r4= 8.22, igr1= 939, 940, 951, 952, 951, 952, 719, igr2= 738, 739, 740, &end # # 59 ASP HB- 46 ALA MB 6.00 (# 4329:20 Unique) &rst ixpk= 4329, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1= 939, 940, igr2= 738, 739, 740, &end # # 10 VAL HA 46 ALA MB 6.00 (# 4330:20 Unique) &rst ixpk= 4330, iat= 136, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2= 738, 739, 740, &end # # 60 PHE HA 46 ALA MB 4.50 (# 4333:20 Unique) &rst ixpk= 4333, iat= 949, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 738, 739, 740, &end # # 0 AMB 20-2:4334 110 VAL MG1 3.50 (# 4334:20 Single Ambig) &rst ixpk= 4334, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 117,1779, igr2=1767,1768,1769, &end # # 0 AMB 20-2:4335 64 VAL MG1 3.50 (# 4335:20 Single Ambig) &rst ixpk= 4335, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1029, 971, 972, igr2=1017,1018,1019, &end # # 140 LYS QE 168 THR MG2 3.50 (# 4336:20 Unique) &rst ixpk= 4336, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2221,2222, igr2=2677,2678,2679, &end # # 118 GLU HG+ 150 THR MG2 4.50 (# 4338:20 Unique) &rst ixpk= 4338, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1893,1894, igr2=2384,2385,2386, &end # # 0 AMB 20-2:4340 150 THR MG2 4.50 (# 4340:20 Single Ambig) &rst ixpk= 4340, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1=2339,2340,2322, igr2=2384,2385,2386, &end # # 35 MET HA 34 VAL MG1 3.50 (# 4341:20 Unique) &rst ixpk= 4341, iat= 546, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 534, 535, 536, &end # # 0 AMB 20-2:4342 163 VAL MG1 4.50 (# 4342:20 Single Ambig) &rst ixpk= 4342, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.07, r4= 7.82, igr1=2413,2529,2539,2567,2568, igr2=2589,2590,2591, &end # # 31 MET HA 34 VAL MG1 4.50 (# 4343:20 Unique) &rst ixpk= 4343, iat= 477, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 534, 535, 536, &end # # 144 THR HB 144 THR MG2 3.50 (# 4344:20 Unique) &rst ixpk= 4344, iat=2288, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2290,2291,2292, &end # # 144 THR HA 144 THR MG2 3.50 (# 4345:20 Unique) &rst ixpk= 4345, iat=2286, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2290,2291,2292, &end # # 10 VAL HA 10 VAL MG1 3.50 (# 4346:20 Preassigned) &rst ixpk= 4346, iat= 136, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 140, 141, 142, &end # # 0 AMB 20-2:4347 10 VAL MG1 4.50 (# 4347:20 Single Ambig) &rst ixpk= 4347, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1779, 152, igr2= 140, 141, 142, &end # # 12 LEU HA 10 VAL MG1 6.00 (# 4348:20 Unique) &rst ixpk= 4348, iat= 172, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2= 140, 141, 142, &end # # 47 ALA HA 10 VAL MG1 4.50 (# 4349:20 Unique) &rst ixpk= 4349, iat= 746, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 140, 141, 142, &end # # 85 THR HG1 85 THR MG2 3.50 (# 4350:20 Unique) &rst ixpk= 4350, iat=1389, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1385,1386,1387, &end # # 85 THR HB 85 THR MG2 3.50 (# 4352:20 Preassigned) &rst ixpk= 4352, iat=1383, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1385,1386,1387, &end # # 184 TYR QB 185 VAL MGX 3.50 (# 4353:20 Unique) &rst ixpk= 4353, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2966,2967, igr2=2989,2990,2991,2993,2994,2995, &end # # 0 AMB 20-2:4354 168 THR MG2 3.50 (# 4354:20 Single Ambig) &rst ixpk= 4354, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2663,2664,2663,2664, igr2=2677,2678,2679, &end # # 0 AMB 20-2:4355 88 ALA MB 3.50 (# 4355:20 Single Ambig) &rst ixpk= 4355, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 791,1381, igr2=1424,1425,1426, &end # # 50 PHE HB3 88 ALA MB 3.50 (# 4356:20 Unique) &rst ixpk= 4356, iat= 792, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1424,1425,1426, &end # # 92 VAL HA 10 VAL MG1 6.00 (# 4357:20 Unique) &rst ixpk= 4357, iat=1486, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2= 140, 141, 142, &end # # 0 AMB 20-2:4358 10 VAL MG1 4.50 (# 4358:20 Single Ambig) &rst ixpk= 4358, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1= 154, 155,1432, igr2= 140, 141, 142, &end # # 107 ALA HA 7 VAL MG2 4.50 (# 4359:20 Unique) &rst ixpk= 4359, iat=1717, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 97, 98, 99, &end # # 0 AMB 20-2:4360 7 VAL MG2 3.50 (# 4360:20 Single Ambig) &rst ixpk= 4360, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1=1729, 37, 38, 68, 69, igr2= 97, 98, 99, &end # # 43 TYR HA 7 VAL MG2 4.50 (# 4362:20 Unique) &rst ixpk= 4362, iat= 678, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 97, 98, 99, &end # # 12 LEU HA 48 VAL MGY 6.00 (# 4363:20 Unique) &rst ixpk= 4363, iat= 172, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr2= 760, 761, 762, 764, 765, 766, &end # # 0 AMB 20-2:4364 48 VAL MGY 4.50 (# 4364:20 Single Ambig) &rst ixpk= 4364, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 789, 746, igr2= 760, 761, 762, 764, 765, 766, &end # # 110 VAL HA 110 VAL MG1 3.50 (# 4365:20 Preassigned) &rst ixpk= 4365, iat=1763, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1767,1768,1769, &end # # 41 THR HB 41 THR MG2 3.50 (# 4367:20 Unique) &rst ixpk= 4367, iat= 655, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 657, 658, 659, &end # # 108 THR HB 7 VAL MG1 3.50 (# 4369:20 Unique) &rst ixpk= 4369, iat=1729, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 93, 94, 95, &end # # 46 ALA HA 46 ALA MB 3.50 (# 4370:20 Preassigned) &rst ixpk= 4370, iat= 736, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 738, 739, 740, &end # # 0 AMB 20-2:4371 56 THR MG2 3.50 (# 4371:20 Single Ambig) &rst ixpk= 4371, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 917, 756, 902, igr2= 892, 893, 894, &end # # 0 AMB 20-2:4372 108 THR MG2 3.50 (# 4372:20 Single Ambig) &rst ixpk= 4372, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 97, 98, 99, 93, 94, 95, igr2=1731,1732,1733, &end # # 0 AMB 20-2:4373 56 THR MG2 3.50 (# 4373:20 Single Ambig) &rst ixpk= 4373, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1545,1546,1547, 738, 739, 740, igr2= 892, 893, 894, &end # # 0 AMB 20-2:4374 0 AMB 20-1:4374 3.50 (# 4374:20 Double Ambig) &rst ixpk= 4374, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=2886,2887,1083,1084, igr2=2840,2841,2842,1021,1022,1023, &end # # 0 AMB 20-2:4375 0 AMB 20-1:4375 3.50 (# 4375:20 Double Ambig) &rst ixpk= 4375, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, igr1=2438,2439,2432,2433,2083,2084,1336,1337, igr2=2435,2436,1731,1732,1733, 824, 825, 826, &end # # 0 AMB 20-2:4376 0 AMB 20-1:4376 3.50 (# 4376:20 Double Ambig) &rst ixpk= 4376, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=2432,2433,2432,2433,1336,1337, igr2=2435,2436, 824, 825, 826, &end # # 0 AMB 20-2:4377 0 AMB 20-1:4377 3.50 (# 4377:20 Double Ambig) &rst ixpk= 4377, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1=1224,2367,2368, igr2=1230,1231,1232,2435,2436, &end # # 0 AMB 20-2:4378 0 AMB 20-1:4378 3.50 (# 4378:20 Double Ambig) &rst ixpk= 4378, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.98, r4= 6.73, igr1=1336,1337,2367,2368,1318, igr2= 824, 825, 826,2435,2436, &end # # 0 AMB 20-2:4380 150 THR MG2 4.50 (# 4380:20 Single Ambig) &rst ixpk= 4380, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2363,2335, igr2=2384,2385,2386, &end # # 151 LEU HN 150 THR MG2 4.50 (# 4381:20 Unique) &rst ixpk= 4381, iat=2392, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=2384,2385,2386, &end # # 153 LYS HE- 150 THR MG2 4.50 (# 4382:20 Unique) &rst ixpk= 4382, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2441,2442, igr2=2384,2385,2386, &end # # 153 LYS HE+ 150 THR MG2 4.50 (# 4383:20 Unique) &rst ixpk= 4383, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2441,2442, igr2=2384,2385,2386, &end # # 146 GLU HG+ 150 THR MG2 6.00 (# 4384:20 Unique) &rst ixpk= 4384, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=2327,2328, igr2=2384,2385,2386, &end # # 0 AMB 20-2:4385 150 THR MG2 3.50 (# 4385:20 Single Ambig) &rst ixpk= 4385, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1893,1894,1891, igr2=2384,2385,2386, &end # # 96 VAL HB 96 VAL MG1 3.50 (# 4391:20 Unique) &rst ixpk= 4391, iat=1543, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1545,1546,1547, &end # # 0 AMB 20-2:4394 46 ALA MB 6.00 (# 4394:20 Single Ambig) &rst ixpk= 4394, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.08, r4= 9.83, igr1= 955, 963, 925, 929, igr2= 738, 739, 740, &end # # 47 ALA HA 46 ALA MB 6.00 (# 4395:20 Unique) &rst ixpk= 4395, iat= 746, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2= 738, 739, 740, &end # # 45 PHE HA 46 ALA MB 4.50 (# 4396:20 Unique) &rst ixpk= 4396, iat= 716, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 738, 739, 740, &end # # 91 TYR HE 96 VAL MG1 6.00 (# 4399:20 Unique) &rst ixpk= 4399, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1473,1478, igr2=1545,1546,1547, &end # # 60 PHE HZ 46 ALA MB 4.50 (# 4401:20 Unique) &rst ixpk= 4401, iat= 959, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 738, 739, 740, &end # # 60 PHE HN 46 ALA MB 6.00 (# 4403:20 Unique) &rst ixpk= 4403, iat= 947, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2= 738, 739, 740, &end # # 0 AMB 20-2:4406 46 ALA MB 6.00 (# 4406:20 Single Ambig) &rst ixpk= 4406, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1= 935, 754, igr2= 738, 739, 740, &end # # 0 AMB 20-2:4407 96 VAL MG1 6.00 (# 4407:20 Single Ambig) &rst ixpk= 4407, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1= 744, 915, igr2=1545,1546,1547, &end # # 59 ASP HB+ 96 VAL MG1 6.00 (# 4409:20 Unique) &rst ixpk= 4409, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1= 939, 940, igr2=1545,1546,1547, &end # # 0 AMB 20-2:4412 110 VAL MG1 4.50 (# 4412:20 Single Ambig) &rst ixpk= 4412, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1=1796, 134,2116, igr2=1767,1768,1769, &end # # 111 LEU HN 110 VAL MG1 3.50 (# 4413:20 Unique) &rst ixpk= 4413, iat=1777, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1767,1768,1769, &end # # 0 AMB 20-2:4414 96 VAL MG1 4.50 (# 4414:20 Single Ambig) &rst ixpk= 4414, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 957, 961, 955, 963, igr2=1545,1546,1547, &end # # 60 PHE HZ 96 VAL MG1 4.50 (# 4415:20 Unique) &rst ixpk= 4415, iat= 959, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1545,1546,1547, &end # # 0 AMB 20-2:4418 0 AMB 20-1:4418 3.50 (# 4418:20 Double Ambig) &rst ixpk= 4418, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.80, r4= 7.55, igr1=2631,2632, 589, 590, 589, 590,2474,2475,2476, igr2=2589,2590,2591, 534, 535, 536, &end # # 0 AMB 20-2:4420 163 VAL MG1 3.50 (# 4420:20 Single Ambig) &rst ixpk= 4420, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1=2631,2632,2143,2144,2145, igr2=2589,2590,2591, &end # # 146 GLU HG- 144 THR MG2 3.50 (# 4422:20 Unique) &rst ixpk= 4422, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2327,2328, igr2=2290,2291,2292, &end # # 178 GLU QB 177 THR MG2 4.50 (# 4423:20 Unique) &rst ixpk= 4423, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2852,2853, igr2=2840,2841,2842, &end # # 0 AMB 20-2:4424 177 THR MG2 3.50 (# 4424:20 Single Ambig) &rst ixpk= 4424, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2909,2910,2903,2904,2886,2887, igr2=2840,2841,2842, &end # # 0 AMB 20-2:4425 144 THR MG2 4.50 (# 4425:20 Single Ambig) &rst ixpk= 4425, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1=2274,2275,2274,2275,2271,2272,2271,2272, igr2=2290,2291,2292, &end # # 110 VAL HB 110 VAL MG1 3.50 (# 4426:20 Unique) &rst ixpk= 4426, iat=1765, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1767,1768,1769, &end # # 112 ILE HG1+ 110 VAL MG1 3.50 (# 4427:20 Unique) &rst ixpk= 4427, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1806,1807, igr2=1767,1768,1769, &end # # 65 LYS HB- 64 VAL MG1 4.50 (# 4429:20 Unique) &rst ixpk= 4429, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1031,1032, igr2=1017,1018,1019, &end # # 170 GLU QB 168 THR MG2 3.50 (# 4431:20 Unique) &rst ixpk= 4431, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2709,2710, igr2=2677,2678,2679, &end # # 151 LEU MDX 163 VAL MG1 3.50 (# 4432:20 Unique) &rst ixpk= 4432, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2401,2402,2403,2405,2406,2407, igr2=2589,2590,2591, &end # # 0 AMB 20-2:4433 34 VAL MG1 3.50 (# 4433:20 Single Ambig) &rst ixpk= 4433, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 726,2894,2895, igr2= 534, 535, 536, &end # # 0 AMB 20-2:4434 34 VAL MG1 3.50 (# 4434:20 Single Ambig) &rst ixpk= 4434, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1= 162, 724, 728, 726,2824,2828, 160, 164, igr2= 534, 535, 536, &end # # 65 LYS HN 64 VAL MG1 3.50 (# 4435:20 Unique) &rst ixpk= 4435, iat=1027, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1017,1018,1019, &end # # 164 LYS HN 163 VAL MG1 3.50 (# 4436:20 Unique) &rst ixpk= 4436, iat=2599, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2589,2590,2591, &end # # 143 GLN HN 144 THR MG2 4.50 (# 4437:20 Unique) &rst ixpk= 4437, iat=2267, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=2290,2291,2292, &end # # 85 THR MG2 119 ALA MB 3.50 (# 4438:20 Preassigned) &rst ixpk= 4438, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1385,1386,1387, igr2=1905,1906,1907, &end # # 86 PHE HN 119 ALA MB 4.50 (# 4439:20 Unique) &rst ixpk= 4439, iat=1393, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1905,1906,1907, &end # # 85 THR HB 119 ALA MB 3.50 (# 4441:20 Unique) &rst ixpk= 4441, iat=1383, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1905,1906,1907, &end # # 0 AMB 20-2:4442 119 ALA MB 3.50 (# 4442:20 Single Ambig) &rst ixpk= 4442, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1929,1930,1929,1930,1397,1381, igr2=1905,1906,1907, &end # # 122 SER HA 119 ALA MB 4.50 (# 4443:20 Unique) &rst ixpk= 4443, iat=1939, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1905,1906,1907, &end # # 0 AMB 20-2:4444 119 ALA MB 4.50 (# 4444:20 Single Ambig) &rst ixpk= 4444, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2382,1888, igr2=1905,1906,1907, &end # # 0 AMB 20-2:4445 119 ALA MB 4.50 (# 4445:20 Single Ambig) &rst ixpk= 4445, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1913,1355, igr2=1905,1906,1907, &end # # 85 THR HG1 119 ALA MB 3.50 (# 4446:20 Unique) &rst ixpk= 4446, iat=1389, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1905,1906,1907, &end # # 86 PHE HE 119 ALA MB 3.50 (# 4449:20 Unique) &rst ixpk= 4449, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1403,1407, igr2=1905,1906,1907, &end # # 121 ASP HN 119 ALA MB 3.50 (# 4450:20 Unique) &rst ixpk= 4450, iat=1925, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1905,1906,1907, &end # # 0 AMB 20-2:4451 119 ALA MB 3.50 (# 4451:20 Single Ambig) &rst ixpk= 4451, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1401,1409,1403,1407, igr2=1905,1906,1907, &end # # 85 THR HN 119 ALA MB 3.50 (# 4452:20 Unique) &rst ixpk= 4452, iat=1379, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1905,1906,1907, &end # # 0 AMB 20-2:4455 119 ALA MB 3.50 (# 4455:20 Single Ambig) &rst ixpk= 4455, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2462,2460,2464, igr2=1905,1906,1907, &end # # 0 AMB 20-2:4456 119 ALA MB 3.50 (# 4456:20 Single Ambig) &rst ixpk= 4456, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2462,2460,2464, igr2=1905,1906,1907, &end # # 0 AMB 20-2:4457 107 ALA MB 3.50 (# 4457:20 Single Ambig) &rst ixpk= 4457, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 82, 83,1678, igr2=1719,1720,1721, &end # # 8 ASP HN 107 ALA MB 3.50 (# 4458:20 Unique) &rst ixpk= 4458, iat= 103, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1719,1720,1721, &end # # 104 ARG HN 107 ALA MB 4.50 (# 4459:20 Unique) &rst ixpk= 4459, iat=1665, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1719,1720,1721, &end # # 0 AMB 20-2:4460 107 ALA MB 3.50 (# 4460:20 Single Ambig) &rst ixpk= 4460, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 709, 710, 82, 83, igr2=1719,1720,1721, &end # # 0 AMB 20-2:4461 107 ALA MB 3.50 (# 4461:20 Single Ambig) &rst ixpk= 4461, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 709, 710, 87, igr2=1719,1720,1721, &end # # 133 ARG HE 128 ALA MB 4.50 (# 4462:20 Unique) &rst ixpk= 4462, iat=2105, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=2014,2015,2016, &end # # 127 ALA HN 128 ALA MB 6.00 (# 4465:20 Unique) &rst ixpk= 4465, iat=2000, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=2014,2015,2016, &end # # 146 GLU HN 144 THR MG2 4.50 (# 4466:20 Unique) &rst ixpk= 4466, iat=2320, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=2290,2291,2292, &end # # 86 PHE HN 85 THR MG2 6.00 (# 4467:20 Unique) &rst ixpk= 4467, iat=1393, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=1385,1386,1387, &end # # 169 PHE HN 168 THR MG2 3.50 (# 4468:20 Preassigned) &rst ixpk= 4468, iat=2685, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2677,2678,2679, &end # # 11 PHE HN 10 VAL MG1 3.50 (# 4470:20 Unique) &rst ixpk= 4470, iat= 150, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 140, 141, 142, &end # # 0 AMB 20-2:4471 10 VAL MG1 4.50 (# 4471:20 Single Ambig) &rst ixpk= 4471, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 134,1796, igr2= 140, 141, 142, &end # # 12 LEU HN 10 VAL MG1 6.00 (# 4472:20 Unique) &rst ixpk= 4472, iat= 170, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2= 140, 141, 142, &end # # 0 AMB 20-2:4473 10 VAL MG1 6.00 (# 4473:20 Single Ambig) &rst ixpk= 4473, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1= 754, 189, igr2= 140, 141, 142, &end # # 0 AMB 20-2:4475 7 VAL MG2 4.50 (# 4475:20 Single Ambig) &rst ixpk= 4475, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 66, 103, igr2= 97, 98, 99, &end # # 50 PHE HE 85 THR MG2 4.50 (# 4477:20 Unique) &rst ixpk= 4477, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 797, 801, igr2=1385,1386,1387, &end # # 0 AMB 20-2:4478 85 THR MG2 4.50 (# 4478:20 Single Ambig) &rst ixpk= 4478, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2458,2466,2460,2464, igr2=1385,1386,1387, &end # # 0 AMB 20-2:4480 85 THR MG2 6.00 (# 4480:20 Single Ambig) &rst ixpk= 4480, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1430,1420, igr2=1385,1386,1387, &end # # 0 AMB 20-2:4481 0 AMB 20-1:4481 4.50 (# 4481:20 Double Ambig) &rst ixpk= 4481, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.79, r4= 8.54, igr1= 770,2175, 787, igr2= 760, 761, 762, 764, 765, 766,2589,2590,2591, &end # # 0 AMB 20-2:4482 48 VAL MGY 3.50 (# 4482:20 Single Ambig) &rst ixpk= 4482, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 864, 770, igr2= 760, 761, 762, 764, 765, 766, &end # # 0 AMB 20-2:4483 10 VAL MG1 6.00 (# 4483:20 Single Ambig) &rst ixpk= 4483, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.08, r4= 9.83, igr1=1565,1569,1563,1571, igr2= 140, 141, 142, &end # # 0 AMB 20-2:4484 10 VAL MG1 6.00 (# 4484:20 Single Ambig) &rst ixpk= 4484, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.65, r4= 9.40, igr1=1565,1569,1555, igr2= 140, 141, 142, &end # # 0 AMB 20-2:4485 185 VAL MGX 3.50 (# 4485:20 Single Ambig) &rst ixpk= 4485, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2999,2962,3033, igr2=2989,2990,2991,2993,2994,2995, &end # # 40 ASN HD2- 41 THR MG2 4.50 (# 4487:20 Unique) &rst ixpk= 4487, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 646, 647, igr2= 657, 658, 659, &end # # 0 AMB 20-2:4489 94 THR MG2 6.00 (# 4489:20 Single Ambig) &rst ixpk= 4489, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1500,1463, igr2=1516,1517,1518, &end # # 41 THR HN 41 THR MG2 6.00 (# 4490:20 Preassigned) &rst ixpk= 4490, iat= 651, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2= 657, 658, 659, &end # # 0 AMB 20-2:4492 151 LEU MDY 3.50 (# 4492:20 Single Ambig) &rst ixpk= 4492, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=2460,2464,2458,2466,2255,2263, igr2=2401,2402,2403,2405,2406,2407, &end # # 107 ALA HN 107 ALA MB 3.50 (# 4493:20 Unique) &rst ixpk= 4493, iat=1715, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1719,1720,1721, &end # # 151 LEU HN 151 LEU MDY 3.50 (# 4494:20 Unique) &rst ixpk= 4494, iat=2392, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=2401,2402,2403,2405,2406,2407, &end # # 0 AMB 20-2:4497 0 AMB 20-1:4497 4.50 (# 4497:20 Double Ambig) &rst ixpk= 4497, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1=2249, 789, igr2=2401,2402,2403,2405,2406,2407,1424,1425,1426, &end # # 119 ALA MB 85 THR MG2 4.50 (# 4498:20 Unique) &rst ixpk= 4498, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1=1905,1906,1907, igr2=1385,1386,1387, &end # # 86 PHE HA 85 THR MG2 6.00 (# 4500:20 Unique) &rst ixpk= 4500, iat=1395, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=1385,1386,1387, &end # # 0 AMB 20-2:4502 85 THR MG2 6.00 (# 4502:20 Single Ambig) &rst ixpk= 4502, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1903,1367, igr2=1385,1386,1387, &end # # 86 PHE HD 85 THR MG2 6.00 (# 4504:20 Unique) &rst ixpk= 4504, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1401,1409, igr2=1385,1386,1387, &end # # 0 AMB 20-2:4505 85 THR MG2 4.50 (# 4505:20 Single Ambig) &rst ixpk= 4505, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.79, r4= 8.54, igr1=1443,1444,1445, 179, 180, 181, 183, 184, 185, igr2=1385,1386,1387, &end # # 6 ASN HB- 7 VAL MG2 4.50 (# 4511:20 Unique) &rst ixpk= 4511, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 77, 78, igr2= 97, 98, 99, &end # # 10 VAL HB 10 VAL MG1 3.50 (# 4515:20 Unique) &rst ixpk= 4515, iat= 138, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 140, 141, 142, &end # # 92 VAL HB 10 VAL MG1 6.00 (# 4517:20 Unique) &rst ixpk= 4517, iat=1488, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2= 140, 141, 142, &end # # 56 THR HA 48 VAL MGY 4.50 (# 4519:20 Unique) &rst ixpk= 4519, iat= 888, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 760, 761, 762, 764, 765, 766, &end # # 0 AMB 20-2:4520 7 VAL MG2 6.00 (# 4520:20 Single Ambig) &rst ixpk= 4520, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.08, r4= 9.83, igr1= 68, 69, 669, 670, igr2= 97, 98, 99, &end # # 3 SER HA 7 VAL MG2 6.00 (# 4521:20 Unique) &rst ixpk= 4521, iat= 35, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2= 97, 98, 99, &end # # 140 LYS HD+ 168 THR MG2 3.50 (# 4524:20 Unique) &rst ixpk= 4524, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2218,2219, igr2=2677,2678,2679, &end # # 140 LYS HD- 168 THR MG2 3.50 (# 4525:20 Unique) &rst ixpk= 4525, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2218,2219, igr2=2677,2678,2679, &end # # 12 LEU MDX 88 ALA MB 3.50 (# 4528:20 Unique) &rst ixpk= 4528, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 179, 180, 181, 183, 184, 185, igr2=1424,1425,1426, &end # # 115 THR MG2 151 LEU MDY 3.50 (# 4529:20 Unique) &rst ixpk= 4529, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1859,1860,1861, igr2=2401,2402,2403,2405,2406,2407, &end # # 151 LEU HG 151 LEU MDY 3.50 (# 4531:20 Unique) &rst ixpk= 4531, iat=2399, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=2401,2402,2403,2405,2406,2407, &end # # 0 AMB 20-2:4532 0 AMB 20-1:4532 3.50 (# 4532:20 Double Ambig) &rst ixpk= 4532, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.80, r4= 7.55, igr1=2987,2353,2354, igr2=2989,2990,2991,2993,2994,2995,2989,2990,2991,2993, 2994,2995,2401,2402,2403,2405,2406,2407, &end # # 104 ARG QB 107 ALA MB 3.50 (# 4533:20 Unique) &rst ixpk= 4533, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1669,1670, igr2=1719,1720,1721, &end # # 6 ASN HB- 107 ALA MB 3.50 (# 4534:20 Unique) &rst ixpk= 4534, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 77, 78, igr2=1719,1720,1721, &end # # 6 ASN HB+ 107 ALA MB 3.50 (# 4535:20 Unique) &rst ixpk= 4535, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 77, 78, igr2=1719,1720,1721, &end # # 0 AMB 20-2:4539 107 ALA MB 4.50 (# 4539:20 Single Ambig) &rst ixpk= 4539, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.07, r4= 7.82, igr1=1729,1690,1691,1690,1691, igr2=1719,1720,1721, &end # # 0 AMB 20-2:4541 88 ALA MB 4.50 (# 4541:20 Single Ambig) &rst ixpk= 4541, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1370,1432, igr2=1424,1425,1426, &end # # 0 AMB 20-2:4542 88 ALA MB 4.50 (# 4542:20 Single Ambig) &rst ixpk= 4542, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1369,1383, igr2=1424,1425,1426, &end # # 131 ILE MD1 128 ALA MB 4.50 (# 4543:20 Unique) &rst ixpk= 4543, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1=2067,2068,2069, igr2=2014,2015,2016, &end # # 0 AMB 20-2:4544 128 ALA MB 3.50 (# 4544:20 Single Ambig) &rst ixpk= 4544, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1436,1437,1438,2060,2061,2062, igr2=2014,2015,2016, &end # # 89 ILE MD1 128 ALA MB 4.50 (# 4545:20 Unique) &rst ixpk= 4545, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1=1443,1444,1445, igr2=2014,2015,2016, &end # # 93 ALA MB 128 ALA MB 3.50 (# 4546:20 Unique) &rst ixpk= 4546, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1504,1505,1506, igr2=2014,2015,2016, &end # # 131 ILE HB 128 ALA MB 3.50 (# 4547:20 Unique) &rst ixpk= 4547, iat=2058, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2014,2015,2016, &end # # 0 AMB 20-2:4548 128 ALA MB 4.50 (# 4548:20 Single Ambig) &rst ixpk= 4548, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1782,2097, igr2=2014,2015,2016, &end # # 92 VAL HB 128 ALA MB 6.00 (# 4549:20 Unique) &rst ixpk= 4549, iat=1488, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=2014,2015,2016, &end # # 125 ILE HB 128 ALA MB 3.50 (# 4550:20 Unique) &rst ixpk= 4550, iat=1973, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2014,2015,2016, &end # # 89 ILE HA 128 ALA MB 6.00 (# 4552:20 Unique) &rst ixpk= 4552, iat=1432, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=2014,2015,2016, &end # # 133 ARG QD 128 ALA MB 4.50 (# 4553:20 Unique) &rst ixpk= 4553, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2102,2103, igr2=2014,2015,2016, &end # # 0 AMB 20-2:4554 128 ALA MB 3.50 (# 4554:20 Single Ambig) &rst ixpk= 4554, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1451,1990, igr2=2014,2015,2016, &end # # 89 ILE HA 125 ILE MG2 6.00 (# 4557:20 Unique) &rst ixpk= 4557, iat=1432, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=1975,1976,1977, &end # # 86 PHE HB3 125 ILE MG2 6.00 (# 4558:20 Unique) &rst ixpk= 4558, iat=1398, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=1975,1976,1977, &end # # 0 AMB 20-2:4559 114 ILE MG2 3.50 (# 4559:20 Single Ambig) &rst ixpk= 4559, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2160,1838,1844,1845, igr2=1840,1841,1842, &end # # 89 ILE HB 125 ILE MG2 3.50 (# 4560:20 Unique) &rst ixpk= 4560, iat=1434, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1975,1976,1977, &end # # 89 ILE MG2 125 ILE MG2 3.50 (# 4561:20 Unique) &rst ixpk= 4561, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1436,1437,1438, igr2=1975,1976,1977, &end # # 89 ILE MD1 125 ILE MG2 3.50 (# 4562:20 Unique) &rst ixpk= 4562, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1443,1444,1445, igr2=1975,1976,1977, &end # # 172 LEU MDY 114 ILE MG2 3.50 (# 4568:20 Unique) &rst ixpk= 4568, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2751,2752,2753,2755,2756,2757, igr2=1840,1841,1842, &end # # 0 AMB 20-2:4569 114 ILE MG2 3.50 (# 4569:20 Single Ambig) &rst ixpk= 4569, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2169,2170,2171, 411, 412, 413, igr2=1840,1841,1842, &end # # 0 AMB 20-2:4570 125 ILE MG2 3.50 (# 4570:20 Single Ambig) &rst ixpk= 4570, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2454,2455,1397, igr2=1975,1976,1977, &end # # 86 PHE HA 125 ILE MG2 3.50 (# 4571:20 Unique) &rst ixpk= 4571, iat=1395, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1975,1976,1977, &end # # 27 ILE HA 114 ILE MG2 4.50 (# 4572:20 Unique) &rst ixpk= 4572, iat= 407, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1840,1841,1842, &end # # 0 AMB 20-2:4573 135 ILE MG2 3.50 (# 4573:20 Single Ambig) &rst ixpk= 4573, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2097,2587,1819, igr2=2143,2144,2145, &end # # 0 AMB 20-2:4574 135 ILE MG2 3.50 (# 4574:20 Single Ambig) &rst ixpk= 4574, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2141,2399, igr2=2143,2144,2145, &end # # 0 AMB 20-2:4575 135 ILE MG2 3.50 (# 4575:20 Single Ambig) &rst ixpk= 4575, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.06, r4= 6.81, igr1=2150,2151,2152,2401,2402,2403,2405,2406,2407, igr2=2143,2144,2145, &end # # 0 AMB 20-2:4576 135 ILE MG2 3.50 (# 4576:20 Single Ambig) &rst ixpk= 4576, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2593,2594,2595,2589,2590,2591, igr2=2143,2144,2145, &end # # 0 AMB 20-2:4577 0 AMB 20-1:4577 4.50 (# 4577:20 Double Ambig) &rst ixpk= 4577, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.58, r4= 9.33, igr1=1443,1444,1445,2195,2196,2197,2192,2193, igr2=1975,1976,1977,1840,1841,1842, &end # # 154 PHE HB+ 135 ILE MG2 4.50 (# 4578:20 Unique) &rst ixpk= 4578, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2454,2455, igr2=2143,2144,2145, &end # # 154 PHE HB- 135 ILE MG2 3.50 (# 4579:20 Unique) &rst ixpk= 4579, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2454,2455, igr2=2143,2144,2145, &end # # 103 ALA HA 103 ALA MB 3.50 (# 4581:20 Preassigned) &rst ixpk= 4581, iat=1657, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1659,1660,1661, &end # # 74 LYS QE 71 ALA MB 4.50 (# 4582:20 Unique) &rst ixpk= 4582, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1194,1195, igr2=1137,1138,1139, &end # # 66 TRP HB3 71 ALA MB 3.50 (# 4583:20 Unique) &rst ixpk= 4583, iat=1054, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1137,1138,1139, &end # # 114 ILE HG1+ 112 ILE MG2 3.50 (# 4584:20 Unique) &rst ixpk= 4584, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1844,1845, igr2=1802,1803,1804, &end # # 0 AMB 20-2:4585 103 ALA MB 4.50 (# 4585:20 Single Ambig) &rst ixpk= 4585, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1603,1604,1579,1580, igr2=1659,1660,1661, &end # # 0 AMB 20-2:4586 103 ALA MB 4.50 (# 4586:20 Single Ambig) &rst ixpk= 4586, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1=1606,1607,1606,1607, 108,1634, igr2=1659,1660,1661, &end # # 72 LEU MDX 71 ALA MB 6.00 (# 4588:20 Unique) &rst ixpk= 4588, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.71, r4=10.46, igr1=1152,1153,1154,1156,1157,1158, igr2=1137,1138,1139, &end # # 0 AMB 20-2:4590 115 THR MG2 3.50 (# 4590:20 Single Ambig) &rst ixpk= 4590, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.06, r4= 6.81, igr1=2150,2151,2152,2401,2402,2403,2405,2406,2407, igr2=1859,1860,1861, &end # # 131 ILE MD1 93 ALA MB 3.50 (# 4591:20 Unique) &rst ixpk= 4591, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2067,2068,2069, igr2=1504,1505,1506, &end # # 0 AMB 20-2:4592 93 ALA MB 4.50 (# 4592:20 Single Ambig) &rst ixpk= 4592, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1=1436,1437,1438,2060,2061,2062, igr2=1504,1505,1506, &end # # 186 ILE HB 186 ILE MG2 2.70 (# 4593:20 Preassigned) &rst ixpk= 4593, iat=3003, -1, r1= 0.00, r2= 1.80, r3= 3.24, r4= 3.99, igr2=3005,3006,3007, &end # # 0 AMB 20-2:4594 0 AMB 20-1:4594 3.50 (# 4594:20 Double Ambig) &rst ixpk= 4594, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=3009,3010,2083,2084, igr2=3005,3006,3007,2079,2080,2081, &end # # 162 PHE HB- 132 ILE MG2 6.00 (# 4595:20 Unique) &rst ixpk= 4595, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=2567,2568, igr2=2079,2080,2081, &end # # 0 AMB 20-2:4596 132 ILE MG2 3.50 (# 4596:20 Single Ambig) &rst ixpk= 4596, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2484,2485,2120, igr2=2079,2080,2081, &end # # 133 ARG QD 131 ILE MG2 4.50 (# 4597:20 Unique) &rst ixpk= 4597, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2102,2103, igr2=2060,2061,2062, &end # # 132 ILE HB 131 ILE MG2 6.00 (# 4599:20 Unique) &rst ixpk= 4599, iat=2077, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=2060,2061,2062, &end # # 111 LEU HB3 131 ILE MG2 3.50 (# 4600:20 Unique) &rst ixpk= 4600, iat=1782, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2060,2061,2062, &end # # 0 AMB 20-2:4601 131 ILE MG2 3.50 (# 4601:20 Single Ambig) &rst ixpk= 4601, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2058,1784, igr2=2060,2061,2062, &end # # 0 AMB 20-2:4602 131 ILE MG2 3.50 (# 4602:20 Single Ambig) &rst ixpk= 4602, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1781,2064,2065,1743, igr2=2060,2061,2062, &end # # 7 VAL MG2 186 ILE MG2 4.50 (# 4603:20 Unique) &rst ixpk= 4603, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1= 97, 98, 99, igr2=3005,3006,3007, &end # # 10 VAL MG2 131 ILE MG2 4.50 (# 4604:20 Unique) &rst ixpk= 4604, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1= 144, 145, 146, igr2=2060,2061,2062, &end # # 0 AMB 20-2:4605 131 ILE MG2 3.50 (# 4605:20 Single Ambig) &rst ixpk= 4605, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1=1490,1491,1492,1746,1747, igr2=2060,2061,2062, &end # # 0 AMB 20-2:4606 131 ILE MG2 3.50 (# 4606:20 Single Ambig) &rst ixpk= 4606, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.53, r4= 7.28, igr1=2064,2065,1786,1787,1788,1790,1791,1792,1786,1787, 1788,1790,1791,1792, igr2=2060,2061,2062, &end # # 0 AMB 20-2:4607 131 ILE MG2 3.50 (# 4607:20 Single Ambig) &rst ixpk= 4607, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1=2067,2068,2069,1749,1750, igr2=2060,2061,2062, &end # # 0 AMB 20-2:4608 115 THR MG2 3.50 (# 4608:20 Single Ambig) &rst ixpk= 4608, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.06, r4= 6.81, igr1=2401,2402,2403,2405,2406,2407,1385,1386,1387, igr2=1859,1860,1861, &end # # 137 GLY HA- 115 THR MG2 3.50 (# 4609:20 Unique) &rst ixpk= 4609, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2177,2178, igr2=1859,1860,1861, &end # # 0 AMB 20-2:4610 115 THR MG2 4.50 (# 4610:20 Single Ambig) &rst ixpk= 4610, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.07, r4= 7.82, igr1= 213, 214, 213, 214,1381, igr2=1859,1860,1861, &end # # 172 LEU MDY 136 ILE MG2 4.50 (# 4611:20 Unique) &rst ixpk= 4611, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1=2751,2752,2753,2755,2756,2757, igr2=2162,2163,2164, &end # # 138 ILE HG1- 136 ILE MG2 3.50 (# 4612:20 Unique) &rst ixpk= 4612, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2192,2193, igr2=2162,2163,2164, &end # # 0 AMB 20-2:4613 136 ILE MG2 3.50 (# 4613:20 Single Ambig) &rst ixpk= 4613, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.60, r4= 7.35, igr1=2649,2650,2651,2653,2654,2655,2169,2170,2171,2804, 2805,2806,2808,2809,2810, igr2=2162,2163,2164, &end # # 0 AMB 20-2:4614 136 ILE MG2 3.50 (# 4614:20 Single Ambig) &rst ixpk= 4614, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.06, r4= 6.81, igr1=2804,2805,2806,2808,2809,2810,1840,1841,1842, igr2=2162,2163,2164, &end # # 0 AMB 20-2:4615 136 ILE MG2 3.50 (# 4615:20 Single Ambig) &rst ixpk= 4615, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.81, r4= 6.56, igr1=2647,2644,2645,2192,2193,2606,2607, igr2=2162,2163,2164, &end # # 0 AMB 20-2:4616 136 ILE MG2 3.50 (# 4616:20 Single Ambig) &rst ixpk= 4616, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2166,2167,2603,2604, igr2=2162,2163,2164, &end # # 0 AMB 20-2:4617 136 ILE MG2 3.50 (# 4617:20 Single Ambig) &rst ixpk= 4617, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2603,2604,2603,2604, igr2=2162,2163,2164, &end # # 0 AMB 20-2:4618 136 ILE MG2 3.50 (# 4618:20 Single Ambig) &rst ixpk= 4618, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2160,2799, igr2=2162,2163,2164, &end # # 137 GLY HA- 136 ILE MG2 6.00 (# 4619:20 Unique) &rst ixpk= 4619, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=2177,2178, igr2=2162,2163,2164, &end # # 0 AMB 20-2:4620 0 AMB 20-1:4620 3.50 (# 4620:20 Double Ambig) &rst ixpk= 4620, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.27, r4= 9.02, igr1=2166,2167,2804,2805,2806,2808,2809,2810,1975,1976, 1977,1786,1787,1788,1790,1791,1792,1786,1787,1788, 1790,1791,1792,1840,1841,1842,1982,1983,1984, igr2=2162,2163,2164,1436,1437,1438, &end # # 125 ILE HB 89 ILE MG2 3.50 (# 4621:20 Unique) &rst ixpk= 4621, iat=1973, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1436,1437,1438, &end # # 89 ILE MD1 89 ILE MG2 3.50 (# 4622:20 Unique) &rst ixpk= 4622, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1443,1444,1445, igr2=1436,1437,1438, &end # # 183 ILE HG1+ 183 ILE MG2 3.50 (# 4623:20 Unique) &rst ixpk= 4623, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2953,2954, igr2=2949,2950,2951, &end # # 186 ILE HG1- 183 ILE MG2 3.50 (# 4624:20 Unique) &rst ixpk= 4624, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=3009,3010, igr2=2949,2950,2951, &end # # 7 VAL MG2 183 ILE MG2 3.50 (# 4625:20 Unique) &rst ixpk= 4625, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 97, 98, 99, igr2=2949,2950,2951, &end # # 0 AMB 20-2:4626 0 AMB 20-1:4626 3.50 (# 4626:20 Double Ambig) &rst ixpk= 4626, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1= 68, 69,2484,2485, igr2=3005,3006,3007,2079,2080,2081, &end # # 132 ILE HG1- 132 ILE MG2 2.70 (# 4628:20 Unique) &rst ixpk= 4628, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.64, r4= 4.39, igr1=2083,2084, igr2=2079,2080,2081, &end # # 0 AMB 20-2:4629 27 ILE MG2 3.50 (# 4629:20 Single Ambig) &rst ixpk= 4629, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 433, 434, 435, 437, 438, 439,2751,2752,2753,2755, 2756,2757, igr2= 411, 412, 413, &end # # 128 ALA MB 89 ILE MG2 3.50 (# 4630:20 Unique) &rst ixpk= 4630, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2014,2015,2016, igr2=1436,1437,1438, &end # # 112 ILE HB 112 ILE MG2 3.50 (# 4631:20 Unique) &rst ixpk= 4631, iat=1800, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1802,1803,1804, &end # # 0 AMB 20-2:4632 115 THR MG2 3.50 (# 4632:20 Single Ambig) &rst ixpk= 4632, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1821,1822,1823,2150,2151,2152, igr2=1859,1860,1861, &end # # 0 AMB 20-2:4633 112 ILE MG2 4.50 (# 4633:20 Single Ambig) &rst ixpk= 4633, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1=2120, 154, 155, igr2=1802,1803,1804, &end # # 134 TYR HB3 112 ILE MG2 6.00 (# 4634:20 Unique) &rst ixpk= 4634, iat=2121, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=1802,1803,1804, &end # # 0 AMB 20-2:4635 159 ALA MB 3.50 (# 4635:20 Single Ambig) &rst ixpk= 4635, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2416,2504,2505, igr2=2531,2532,2533, &end # # 152 HIS HB2 159 ALA MB 6.00 (# 4636:20 Unique) &rst ixpk= 4636, iat=2415, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=2531,2532,2533, &end # # 9 LEU MDY 112 ILE MG2 4.50 (# 4637:20 Unique) &rst ixpk= 4637, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1= 124, 125, 126, 128, 129, 130, igr2=1802,1803,1804, &end # # 165 ILE MD1 165 ILE MG2 3.50 (# 4638:20 Unique) &rst ixpk= 4638, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2634,2635,2636, igr2=2627,2628,2629, &end # # 90 ASN QB 89 ILE MG2 6.00 (# 4639:20 Unique) &rst ixpk= 4639, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1453,1454, igr2=1436,1437,1438, &end # # 0 AMB 20-2:4640 27 ILE MG2 3.50 (# 4640:20 Single Ambig) &rst ixpk= 4640, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 193, 194, 193, 194, igr2= 411, 412, 413, &end # # 0 AMB 20-2:4641 27 ILE MG2 3.50 (# 4641:20 Single Ambig) &rst ixpk= 4641, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 409,1838, igr2= 411, 412, 413, &end # # 0 AMB 20-2:4642 27 ILE MG2 2.70 (# 4642:20 Single Ambig) &rst ixpk= 4642, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.37, r4= 5.12, igr1= 415, 416,1847,1848,1849, 431, igr2= 411, 412, 413, &end # # 0 AMB 20-2:4643 27 ILE MG2 3.50 (# 4643:20 Single Ambig) &rst ixpk= 4643, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1840,1841,1842, 431, 278, 279, 280, 282, 283, 284, igr2= 411, 412, 413, &end # # 0 AMB 20-2:4644 112 ILE MG2 2.70 (# 4644:20 Single Ambig) &rst ixpk= 4644, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.59, r4= 5.34, igr1=1809,1810,1811,2169,2170,2171,2166,2167, igr2=1802,1803,1804, &end # # 0 AMB 20-2:4645 112 ILE MG2 2.70 (# 4645:20 Single Ambig) &rst ixpk= 4645, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1=2169,2170,2171,2872,2873,2874,2876,2877,2878,2872, 2873,2874,2876,2877,2878, igr2=1802,1803,1804, &end # # 89 ILE HB 89 ILE MG2 3.50 (# 4646:20 Unique) &rst ixpk= 4646, iat=1434, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1436,1437,1438, &end # # 89 ILE HG1+ 89 ILE MG2 3.50 (# 4647:20 Unique) &rst ixpk= 4647, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1440,1441, igr2=1436,1437,1438, &end # # 0 AMB 20-2:4648 165 ILE MG2 3.50 (# 4648:20 Single Ambig) &rst ixpk= 4648, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2251,2271,2272, igr2=2627,2628,2629, &end # # 0 AMB 20-2:4649 165 ILE MG2 3.50 (# 4649:20 Single Ambig) &rst ixpk= 4649, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2353,2354,2353,2354, igr2=2627,2628,2629, &end # # 165 ILE HB 165 ILE MG2 3.50 (# 4650:20 Unique) &rst ixpk= 4650, iat=2625, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2627,2628,2629, &end # # 24 PHE HB2 27 ILE MG2 6.00 (# 4651:20 Unique) &rst ixpk= 4651, iat= 350, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2= 411, 412, 413, &end # # 165 ILE HG1+ 165 ILE MG2 3.50 (# 4652:20 Unique) &rst ixpk= 4652, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2631,2632, igr2=2627,2628,2629, &end # # 183 ILE HA 183 ILE MG2 3.50 (# 4653:20 Preassigned) &rst ixpk= 4653, iat=2945, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2949,2950,2951, &end # # 43 TYR HE 7 VAL MG2 4.50 (# 4654:20 Unique) &rst ixpk= 4654, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 686, 691, igr2= 97, 98, 99, &end # # 165 ILE HN 163 VAL MG1 4.50 (# 4655:20 Unique) &rst ixpk= 4655, iat=2621, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=2589,2590,2591, &end # # 152 HIS HD2 163 VAL MG1 3.50 (# 4656:20 Unique) &rst ixpk= 4656, iat=2424, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2589,2590,2591, &end # # 87 GLY HN 88 ALA MB 4.50 (# 4657:20 Unique) &rst ixpk= 4657, iat=1413, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1424,1425,1426, &end # # 0 AMB 20-2:4658 151 LEU MDY 6.00 (# 4658:20 Single Ambig) &rst ixpk= 4658, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.08, r4= 9.83, igr1=2156,1853, igr2=2401,2402,2403,2405,2406,2407, &end # # 7 VAL HA 107 ALA MB 3.50 (# 4660:20 Unique) &rst ixpk= 4660, iat= 89, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1719,1720,1721, &end # # 151 LEU HA 151 LEU MDY 3.50 (# 4661:20 Preassigned) &rst ixpk= 4661, iat=2394, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=2401,2402,2403,2405,2406,2407, &end # # 137 GLY HA+ 151 LEU MDY 3.50 (# 4662:20 Unique) &rst ixpk= 4662, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2177,2178, igr2=2401,2402,2403,2405,2406,2407, &end # # 54 TYR HA 48 VAL MGY 4.50 (# 4663:20 Unique) &rst ixpk= 4663, iat= 845, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 760, 761, 762, 764, 765, 766, &end # # 185 VAL HN 185 VAL MGX 3.50 (# 4664:20 Preassigned) &rst ixpk= 4664, iat=2983, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=2989,2990,2991,2993,2994,2995, &end # # 86 PHE HA 119 ALA MB 6.00 (# 4665:20 Unique) &rst ixpk= 4665, iat=1395, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=1905,1906,1907, &end # # 89 ILE MD1 119 ALA MB 6.00 (# 4666:20 Unique) &rst ixpk= 4666, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.65, r4= 9.40, igr1=1443,1444,1445, igr2=1905,1906,1907, &end # # 125 ILE HA 128 ALA MB 6.00 (# 4667:20 Unique) &rst ixpk= 4667, iat=1971, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=2014,2015,2016, &end # # 114 ILE HA 114 ILE MG2 3.50 (# 4668:20 Unique) &rst ixpk= 4668, iat=1836, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1840,1841,1842, &end # # 0 AMB 20-2:4669 125 ILE MG2 4.50 (# 4669:20 Single Ambig) &rst ixpk= 4669, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2458,2466,2105,1948, igr2=1975,1976,1977, &end # # 154 PHE HA 125 ILE MG2 6.00 (# 4670:20 Unique) &rst ixpk= 4670, iat=2452, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=1975,1976,1977, &end # # 0 AMB 20-2:4671 125 ILE MG2 4.50 (# 4671:20 Single Ambig) &rst ixpk= 4671, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1969,1988, igr2=1975,1976,1977, &end # # 0 AMB 20-2:4672 114 ILE MG2 3.50 (# 4672:20 Single Ambig) &rst ixpk= 4672, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1853,2156, igr2=1840,1841,1842, &end # # 90 ASN HD2+ 125 ILE MG2 4.50 (# 4676:20 Unique) &rst ixpk= 4676, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1458,1459, igr2=1975,1976,1977, &end # # 86 PHE HD 125 ILE MG2 3.50 (# 4677:20 Unique) &rst ixpk= 4677, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1401,1409, igr2=1975,1976,1977, &end # # 0 AMB 20-2:4678 0 AMB 20-1:4678 3.50 (# 4678:20 Double Ambig) &rst ixpk= 4678, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=1403,1407, 463, 471, igr2=1975,1976,1977,1840,1841,1842, &end # # 128 ALA HA 128 ALA MB 3.50 (# 4681:20 Preassigned) &rst ixpk= 4681, iat=2012, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2014,2015,2016, &end # # 86 PHE HD 125 ILE MG2 3.50 (# 4682:20 Unique) &rst ixpk= 4682, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1401,1409, igr2=1975,1976,1977, &end # # 89 ILE HG1- 128 ALA MB 6.00 (# 4683:20 Unique) &rst ixpk= 4683, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1440,1441, igr2=2014,2015,2016, &end # # 114 ILE HN 114 ILE MG2 4.50 (# 4685:20 Unique) &rst ixpk= 4685, iat=1834, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1840,1841,1842, &end # # 0 AMB 20-2:4686 0 AMB 20-1:4686 3.50 (# 4686:20 Double Ambig) &rst ixpk= 4686, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1853,2156, igr2=1840,1841,1842,2143,2144,2145, &end # # 0 AMB 20-2:4687 135 ILE MG2 3.50 (# 4687:20 Single Ambig) &rst ixpk= 4687, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2599,1815, igr2=2143,2144,2145, &end # # 13 PHE HA 114 ILE MG2 6.00 (# 4688:20 Unique) &rst ixpk= 4688, iat= 191, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=1840,1841,1842, &end # # 115 THR HA 114 ILE MG2 6.00 (# 4689:20 Unique) &rst ixpk= 4689, iat=1855, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=1840,1841,1842, &end # # 134 TYR HA 135 ILE MG2 4.50 (# 4690:20 Unique) &rst ixpk= 4690, iat=2118, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=2143,2144,2145, &end # # 0 AMB 20-2:4692 135 ILE MG2 4.50 (# 4692:20 Single Ambig) &rst ixpk= 4692, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2472,2567,2568,2413, igr2=2143,2144,2145, &end # # 0 AMB 20-2:4693 125 ILE MG2 4.50 (# 4693:20 Single Ambig) &rst ixpk= 4693, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1451,1415,1416,1990, igr2=1975,1976,1977, &end # # 0 AMB 20-2:4695 135 ILE MG2 4.50 (# 4695:20 Single Ambig) &rst ixpk= 4695, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1=2158,2177,2178, igr2=2143,2144,2145, &end # # 0 AMB 20-2:4696 125 ILE MG2 6.00 (# 4696:20 Single Ambig) &rst ixpk= 4696, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1430,1420, igr2=1975,1976,1977, &end # # 0 AMB 20-2:4697 135 ILE MG2 4.50 (# 4697:20 Single Ambig) &rst ixpk= 4697, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2470,2450, igr2=2143,2144,2145, &end # # 0 AMB 20-2:4698 125 ILE MG2 4.50 (# 4698:20 Single Ambig) &rst ixpk= 4698, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1=2105,1964,1965, igr2=1975,1976,1977, &end # # 154 PHE HD 135 ILE MG2 4.50 (# 4699:20 Unique) &rst ixpk= 4699, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2458,2466, igr2=2143,2144,2145, &end # # 0 AMB 20-2:4701 135 ILE MG2 3.50 (# 4701:20 Single Ambig) &rst ixpk= 4701, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2474,2475,2476,2147,2148,2397, igr2=2143,2144,2145, &end # # 125 ILE HG1+ 125 ILE MG2 3.50 (# 4702:20 Unique) &rst ixpk= 4702, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1979,1980, igr2=1975,1976,1977, &end # # 151 LEU HB2 135 ILE MG2 4.50 (# 4703:20 Unique) &rst ixpk= 4703, iat=2396, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=2143,2144,2145, &end # # 151 LEU MDX 135 ILE MG2 3.50 (# 4704:20 Unique) &rst ixpk= 4704, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2401,2402,2403,2405,2406,2407, igr2=2143,2144,2145, &end # # 135 ILE HG1- 135 ILE MG2 3.50 (# 4705:20 Unique) &rst ixpk= 4705, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2147,2148, igr2=2143,2144,2145, &end # # 135 ILE HG1- 135 ILE MG2 3.50 (# 4706:20 Unique) &rst ixpk= 4706, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2147,2148, igr2=2143,2144,2145, &end # # 151 LEU HA 135 ILE MG2 6.00 (# 4707:20 Unique) &rst ixpk= 4707, iat=2394, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=2143,2144,2145, &end # # 0 AMB 20-2:4708 128 ALA MB 3.50 (# 4708:20 Single Ambig) &rst ixpk= 4708, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1451,1502, igr2=2014,2015,2016, &end # # 77 LYS HN 79 MET HE 6.00 (# 4709:20 Unique) &rst ixpk= 4709, iat=1236, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=1288,1289,1290, &end # # 0 AMB 20-2:4710 79 MET HE 4.50 (# 4710:20 Single Ambig) &rst ixpk= 4710, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 807, 221, igr2=1288,1289,1290, &end # # 0 AMB 20-2:4711 79 MET HE 4.50 (# 4711:20 Single Ambig) &rst ixpk= 4711, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1= 782, 783, 818, igr2=1288,1289,1290, &end # # 49 GLN HE2- 79 MET HE 4.50 (# 4712:20 Unique) &rst ixpk= 4712, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 782, 783, igr2=1288,1289,1290, &end # # 54 TYR HN 79 MET HE 6.00 (# 4713:20 Unique) &rst ixpk= 4713, iat= 843, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=1288,1289,1290, &end # # 81 LEU HN 79 MET HE 6.00 (# 4714:20 Unique) &rst ixpk= 4714, iat=1313, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=1288,1289,1290, &end # # 0 AMB 20-2:4715 79 MET HE 4.50 (# 4715:20 Single Ambig) &rst ixpk= 4715, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1=1271, 795, 803, igr2=1288,1289,1290, &end # # 0 AMB 20-2:4716 79 MET HE 4.50 (# 4716:20 Single Ambig) &rst ixpk= 4716, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 789, 814, igr2=1288,1289,1290, &end # # 54 TYR HA 79 MET HE 3.50 (# 4717:20 Unique) &rst ixpk= 4717, iat= 845, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1288,1289,1290, &end # # 0 AMB 20-2:4718 79 MET HE 4.50 (# 4718:20 Single Ambig) &rst ixpk= 4718, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 809, 866, igr2=1288,1289,1290, &end # # 49 GLN HA 79 MET HE 4.50 (# 4722:20 Unique) &rst ixpk= 4722, iat= 772, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1288,1289,1290, &end # # 51 SER HB+ 79 MET HE 4.50 (# 4723:20 Unique) &rst ixpk= 4723, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 811, 812, igr2=1288,1289,1290, &end # # 0 AMB 20-2:4724 79 MET HE 4.50 (# 4724:20 Single Ambig) &rst ixpk= 4724, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 811, 812, 836, 837, igr2=1288,1289,1290, &end # # 55 LYS HE+ 79 MET HE 4.50 (# 4725:20 Unique) &rst ixpk= 4725, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 877, 878, igr2=1288,1289,1290, &end # # 0 AMB 20-2:4726 79 MET HE 4.50 (# 4726:20 Single Ambig) &rst ixpk= 4726, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1= 877, 878, 791, igr2=1288,1289,1290, &end # # 79 MET HG+ 79 MET HE 3.50 (# 4727:20 Preassigned) &rst ixpk= 4727, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1282,1283, igr2=1288,1289,1290, &end # # 79 MET HG- 79 MET HE 3.50 (# 4728:20 Preassigned) &rst ixpk= 4728, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1282,1283, igr2=1288,1289,1290, &end # # 49 GLN QG 79 MET HE 3.50 (# 4729:20 Unique) &rst ixpk= 4729, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 777, 778, igr2=1288,1289,1290, &end # # 54 TYR HB+ 79 MET HE 6.00 (# 4730:20 Unique) &rst ixpk= 4730, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1= 847, 848, igr2=1288,1289,1290, &end # # 55 LYS HB2 79 MET HE 2.70 (# 4731:20 Unique) &rst ixpk= 4731, iat= 868, -1, r1= 0.00, r2= 1.80, r3= 3.24, r4= 3.99, igr2=1288,1289,1290, &end # # 55 LYS HG- 79 MET HE 4.50 (# 4733:20 Unique) &rst ixpk= 4733, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 871, 872, igr2=1288,1289,1290, &end # # 0 AMB 20-2:4734 79 MET HE 3.50 (# 4734:20 Single Ambig) &rst ixpk= 4734, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1= 869, 874, 875, 874, 875, igr2=1288,1289,1290, &end # # 90 ASN HA 93 ALA MB 3.50 (# 4736:20 Unique) &rst ixpk= 4736, iat=1451, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1504,1505,1506, &end # # 90 ASN QB 93 ALA MB 4.50 (# 4737:20 Unique) &rst ixpk= 4737, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1453,1454, igr2=1504,1505,1506, &end # # 0 AMB 20-2:4738 93 ALA MB 6.00 (# 4738:20 Single Ambig) &rst ixpk= 4738, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.65, r4= 9.40, igr1=1563,1571,2020, igr2=1504,1505,1506, &end # # 0 AMB 20-2:4739 93 ALA MB 6.00 (# 4739:20 Single Ambig) &rst ixpk= 4739, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1539,1555, igr2=1504,1505,1506, &end # # 0 AMB 20-2:4741 103 ALA MB 3.50 (# 4741:20 Single Ambig) &rst ixpk= 4741, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1557,1577, igr2=1659,1660,1661, &end # # 98 ARG HN 103 ALA MB 3.50 (# 4743:20 Unique) &rst ixpk= 4743, iat=1575, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1659,1660,1661, &end # # 0 AMB 20-2:4744 103 ALA MB 3.50 (# 4744:20 Single Ambig) &rst ixpk= 4744, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 955, 963,1565,1569, igr2=1659,1660,1661, &end # # 60 PHE HE 103 ALA MB 3.50 (# 4745:20 Unique) &rst ixpk= 4745, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 957, 961, igr2=1659,1660,1661, &end # # 0 AMB 20-2:4746 79 MET HE 3.50 (# 4746:20 Single Ambig) &rst ixpk= 4746, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 864, 770, igr2=1288,1289,1290, &end # # 66 TRP HB2 71 ALA MB 4.50 (# 4747:20 Unique) &rst ixpk= 4747, iat=1053, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1137,1138,1139, &end # # 68 ASP HA 71 ALA MB 4.50 (# 4748:20 Unique) &rst ixpk= 4748, iat=1097, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1137,1138,1139, &end # # 110 VAL HA 132 ILE MG2 4.50 (# 4749:20 Unique) &rst ixpk= 4749, iat=1763, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=2079,2080,2081, &end # # 156 SER HG 132 ILE MG2 4.50 (# 4750:20 Unique) &rst ixpk= 4750, iat=2487, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=2079,2080,2081, &end # # 128 ALA HA 131 ILE MG2 6.00 (# 4751:20 Unique) &rst ixpk= 4751, iat=2012, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=2060,2061,2062, &end # # 110 VAL HA 131 ILE MG2 4.50 (# 4753:20 Unique) &rst ixpk= 4753, iat=1763, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=2060,2061,2062, &end # # 111 LEU HA 131 ILE MG2 4.50 (# 4754:20 Unique) &rst ixpk= 4754, iat=1779, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=2060,2061,2062, &end # # 133 ARG HA 131 ILE MG2 4.50 (# 4755:20 Unique) &rst ixpk= 4755, iat=2094, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=2060,2061,2062, &end # # 137 GLY HA+ 115 THR MG2 4.50 (# 4756:20 Unique) &rst ixpk= 4756, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2177,2178, igr2=1859,1860,1861, &end # # 133 ARG HN 132 ILE MG2 3.50 (# 4757:20 Preassigned) &rst ixpk= 4757, iat=2092, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2079,2080,2081, &end # # 111 LEU HN 131 ILE MG2 3.50 (# 4759:20 Unique) &rst ixpk= 4759, iat=1777, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2060,2061,2062, &end # # 0 AMB 20-2:4760 131 ILE MG2 4.50 (# 4760:20 Single Ambig) &rst ixpk= 4760, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1=2116, 134,1796, igr2=2060,2061,2062, &end # # 0 AMB 20-2:4761 131 ILE MG2 4.50 (# 4761:20 Single Ambig) &rst ixpk= 4761, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2092,1761, igr2=2060,2061,2062, &end # # 132 ILE HN 131 ILE MG2 3.50 (# 4762:20 Unique) &rst ixpk= 4762, iat=2073, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2060,2061,2062, &end # # 187 GLU HN 186 ILE MG2 3.50 (# 4763:20 Unique) &rst ixpk= 4763, iat=3018, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=3005,3006,3007, &end # # 0 AMB 20-2:4764 71 ALA MB 3.50 (# 4764:20 Single Ambig) &rst ixpk= 4764, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1095,1162,1181, igr2=1137,1138,1139, &end # # 134 TYR HD 132 ILE MG2 3.50 (# 4765:20 Unique) &rst ixpk= 4765, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2124,2133, igr2=2079,2080,2081, &end # # 0 AMB 20-2:4766 132 ILE MG2 3.50 (# 4766:20 Single Ambig) &rst ixpk= 4766, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2573,2577,2575, igr2=2079,2080,2081, &end # # 0 AMB 20-2:4767 0 AMB 20-1:4767 4.50 (# 4767:20 Double Ambig) &rst ixpk= 4767, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1= 686, 691,2571,2579, igr2=3005,3006,3007,2079,2080,2081, &end # # 97 PHE HZ 131 ILE MG2 4.50 (# 4769:20 Unique) &rst ixpk= 4769, iat=1567, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=2060,2061,2062, &end # # 97 PHE HE 131 ILE MG2 3.50 (# 4770:20 Unique) &rst ixpk= 4770, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1565,1569, igr2=2060,2061,2062, &end # # 166 LEU HN 136 ILE MG2 4.50 (# 4772:20 Unique) &rst ixpk= 4772, iat=2640, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=2162,2163,2164, &end # # 137 GLY HN 136 ILE MG2 3.50 (# 4773:20 Unique) &rst ixpk= 4773, iat=2175, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2162,2163,2164, &end # # 138 ILE HN 136 ILE MG2 6.00 (# 4774:20 Unique) &rst ixpk= 4774, iat=2182, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=2162,2163,2164, &end # # 0 AMB 20-2:4775 183 ILE MG2 4.50 (# 4775:20 Single Ambig) &rst ixpk= 4775, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1=2962,3033,2999, igr2=2949,2950,2951, &end # # 0 AMB 20-2:4776 183 ILE MG2 4.50 (# 4776:20 Single Ambig) &rst ixpk= 4776, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2999,2943, igr2=2949,2950,2951, &end # # 0 AMB 20-2:4777 0 AMB 20-1:4777 4.50 (# 4777:20 Double Ambig) &rst ixpk= 4777, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1= 475, 424, 544, igr2= 488, 489, 490, 557, 558, 559, &end # # 0 AMB 20-2:4778 31 MET HE 3.50 (# 4778:20 Single Ambig) &rst ixpk= 4778, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 158, 166, 424, igr2= 488, 489, 490, &end # # 0 AMB 20-2:4779 0 AMB 20-1:4779 3.50 (# 4779:20 Double Ambig) &rst ixpk= 4779, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1= 998,1007, 158, 166, igr2= 557, 558, 559, 488, 489, 490, &end # # 0 AMB 20-2:4780 115 THR MG2 3.50 (# 4780:20 Single Ambig) &rst ixpk= 4780, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2257,2261,2259, 799, igr2=1859,1860,1861, &end # # 0 AMB 20-2:4781 0 AMB 20-1:4781 4.50 (# 4781:20 Double Ambig) &rst ixpk= 4781, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.93, r4= 8.68, igr1= 799,1964,1965, 797, 801, igr2=1859,1860,1861,2004,2005,2006, &end # # 117 GLY HN 115 THR MG2 4.50 (# 4782:20 Unique) &rst ixpk= 4782, iat=1879, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1859,1860,1861, &end # # 0 AMB 20-2:4783 115 THR MG2 4.50 (# 4783:20 Single Ambig) &rst ixpk= 4783, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1867,1901, igr2=1859,1860,1861, &end # # 115 THR HN 115 THR MG2 3.50 (# 4785:20 Preassigned) &rst ixpk= 4785, iat=1853, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1859,1860,1861, &end # # 93 ALA HA 131 ILE MG2 4.50 (# 4786:20 Unique) &rst ixpk= 4786, iat=1502, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=2060,2061,2062, &end # # 138 ILE MG2 136 ILE MG2 6.00 (# 4787:20 Unique) &rst ixpk= 4787, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.65, r4= 9.40, igr1=2188,2189,2190, igr2=2162,2163,2164, &end # # 0 AMB 20-2:4788 136 ILE MG2 4.50 (# 4788:20 Single Ambig) &rst ixpk= 4788, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1836,2139, igr2=2162,2163,2164, &end # # 90 ASN HN 89 ILE MG2 4.50 (# 4790:20 Unique) &rst ixpk= 4790, iat=1449, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1436,1437,1438, &end # # 184 TYR HA 183 ILE MG2 4.50 (# 4791:20 Unique) &rst ixpk= 4791, iat=2964, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=2949,2950,2951, &end # # 115 THR HA 115 THR MG2 4.50 (# 4792:20 Preassigned) &rst ixpk= 4792, iat=1855, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1859,1860,1861, &end # # 116 ASP HA 115 THR MG2 6.00 (# 4793:20 Unique) &rst ixpk= 4793, iat=1869, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=1859,1860,1861, &end # # 0 AMB 20-2:4794 115 THR MG2 4.50 (# 4794:20 Single Ambig) &rst ixpk= 4794, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1=1836,2139,1903, igr2=1859,1860,1861, &end # # 0 AMB 20-2:4795 115 THR MG2 6.00 (# 4795:20 Single Ambig) &rst ixpk= 4795, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1389,1817, igr2=1859,1860,1861, &end # # 0 AMB 20-2:4796 0 AMB 20-1:4796 3.50 (# 4796:20 Double Ambig) &rst ixpk= 4796, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.67, r4= 7.42, igr1= 927, 160, 164, 199, 203, 201, 197, 205, igr2= 557, 558, 559, 488, 489, 490, &end # # 128 ALA HN 127 ALA MB 3.50 (# 4797:20 Unique) &rst ixpk= 4797, iat=2010, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2004,2005,2006, &end # # 0 AMB 20-2:4798 0 AMB 20-1:4798 4.50 (# 4798:20 Double Ambig) &rst ixpk= 4798, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1= 494,1143, 455,1121, igr2= 488, 489, 490, 557, 558, 559, &end # # 27 ILE HN 27 ILE MG2 4.50 (# 4799:20 Unique) &rst ixpk= 4799, iat= 405, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 411, 412, 413, &end # # 0 AMB 20-2:4800 165 ILE MG2 3.50 (# 4800:20 Single Ambig) &rst ixpk= 4800, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2640,2659, igr2=2627,2628,2629, &end # # 13 PHE HA 27 ILE MG2 4.50 (# 4801:20 Unique) &rst ixpk= 4801, iat= 191, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 411, 412, 413, &end # # 0 AMB 20-2:4802 159 ALA MB 4.50 (# 4802:20 Single Ambig) &rst ixpk= 4802, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1=2583,2548,2428, igr2=2531,2532,2533, &end # # 112 ILE HA 112 ILE MG2 3.50 (# 4804:20 Preassigned) &rst ixpk= 4804, iat=1798, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1802,1803,1804, &end # # 0 AMB 20-2:4805 112 ILE MG2 4.50 (# 4805:20 Single Ambig) &rst ixpk= 4805, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 152,1817, igr2=1802,1803,1804, &end # # 134 TYR HD 112 ILE MG2 3.50 (# 4807:20 Unique) &rst ixpk= 4807, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2124,2133, igr2=1802,1803,1804, &end # # 113 ILE HN 112 ILE MG2 3.50 (# 4808:20 Unique) &rst ixpk= 4808, iat=1815, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1802,1803,1804, &end # # 0 AMB 20-2:4809 112 ILE MG2 3.50 (# 4809:20 Single Ambig) &rst ixpk= 4809, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1834,1796,2137, igr2=1802,1803,1804, &end # # 0 AMB 20-2:4810 27 ILE MG2 3.50 (# 4810:20 Single Ambig) &rst ixpk= 4810, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 424, 463, 471, igr2= 411, 412, 413, &end # # 13 PHE HD 27 ILE MG2 3.50 (# 4811:20 Unique) &rst ixpk= 4811, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 197, 205, igr2= 411, 412, 413, &end # # 0 AMB 20-2:4812 113 ILE MG2 3.50 (# 4812:20 Single Ambig) &rst ixpk= 4812, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2139,1836, igr2=1821,1822,1823, &end # # 114 ILE HN 113 ILE MG2 3.50 (# 4813:20 Unique) &rst ixpk= 4813, iat=1834, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1821,1822,1823, &end # # 142 PHE HD 165 ILE MG2 6.00 (# 4814:20 Unique) &rst ixpk= 4814, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=2255,2263, igr2=2627,2628,2629, &end # # 27 ILE HN 27 ILE MG2 6.00 (# 4815:20 Unique) &rst ixpk= 4815, iat= 405, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2= 411, 412, 413, &end # # 35 MET HG- 35 MET HE 3.50 (# 4816:20 Unique) &rst ixpk= 4816, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 551, 552, igr2= 557, 558, 559, &end # # 72 LEU MDX 35 MET HE 3.50 (# 4817:20 Unique) &rst ixpk= 4817, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1152,1153,1154,1156,1157,1158, igr2= 557, 558, 559, &end # # 0 AMB 20-2:4818 0 AMB 20-1:4818 3.50 (# 4818:20 Double Ambig) &rst ixpk= 4818, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.32, r4= 8.07, igr1= 479, 480,1152,1153,1154,1156,1157,1158,1171,1172, 1173,1175,1176,1177, igr2= 488, 489, 490, 557, 558, 559, &end # # 0 AMB 20-2:4820 0 AMB 20-1:4820 3.50 (# 4820:20 Double Ambig) &rst ixpk= 4820, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 549,1169, igr2= 557, 558, 559, 488, 489, 490, &end # # 0 AMB 20-2:4821 0 AMB 20-1:4821 3.50 (# 4821:20 Double Ambig) &rst ixpk= 4821, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 718, 482, 483, 551, 552, igr2= 557, 558, 559, 488, 489, 490, &end # # 31 MET HA 31 MET HE 4.50 (# 4822:20 Unique) &rst ixpk= 4822, iat= 477, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 488, 489, 490, &end # # 0 AMB 20-2:4823 0 AMB 20-1:4823 4.50 (# 4823:20 Double Ambig) &rst ixpk= 4823, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1= 154, 155, 719, igr2= 488, 489, 490, 557, 558, 559, &end # # 0 AMB 20-2:4824 0 AMB 20-1:4824 3.50 (# 4824:20 Double Ambig) &rst ixpk= 4824, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 154, 155, 719, igr2= 488, 489, 490, 557, 558, 559, &end # # 0 AMB 20-2:4825 0 AMB 20-1:4825 3.50 (# 4825:20 Double Ambig) &rst ixpk= 4825, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 426, 496, igr2= 488, 489, 490, 557, 558, 559, &end # # 0 AMB 20-2:4826 35 MET HE 3.50 (# 4826:20 Single Ambig) &rst ixpk= 4826, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1108,1109,1108,1109, 994, 995, igr2= 557, 558, 559, &end # # 0 AMB 20-2:4827 35 MET HE 3.50 (# 4827:20 Single Ambig) &rst ixpk= 4827, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1=1117,1108,1109, 994, 995, igr2= 557, 558, 559, &end # # 0 AMB 20-2:4828 115 THR MG2 4.50 (# 4828:20 Single Ambig) &rst ixpk= 4828, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1=1819,2160,1838, igr2=1859,1860,1861, &end # # 0 AMB 20-2:4829 0 AMB 20-1:4829 3.50 (# 4829:20 Double Ambig) &rst ixpk= 4829, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1451,1857, igr2=2004,2005,2006,1859,1860,1861,1504,1505,1506, &end # # 127 ALA HA 127 ALA MB 2.70 (# 4830:20 Preassigned) &rst ixpk= 4830, iat=2002, -1, r1= 0.00, r2= 1.80, r3= 3.24, r4= 3.99, igr2=2004,2005,2006, &end # # 132 ILE HA 132 ILE MG2 3.50 (# 4831:20 Unique) &rst ixpk= 4831, iat=2075, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2079,2080,2081, &end # # 0 AMB 20-2:4832 112 ILE MG2 3.50 (# 4832:20 Single Ambig) &rst ixpk= 4832, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1806,1807,2166,2167, igr2=1802,1803,1804, &end # # 0 AMB 20-2:4833 35 MET HE 3.50 (# 4833:20 Single Ambig) &rst ixpk= 4833, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1111,1112,1115, 548, igr2= 557, 558, 559, &end # # 0 AMB 20-2:4834 89 ILE MG2 4.50 (# 4834:20 Single Ambig) &rst ixpk= 4834, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2012,2452, igr2=1436,1437,1438, &end # # 90 ASN HA 89 ILE MG2 4.50 (# 4835:20 Unique) &rst ixpk= 4835, iat=1451, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1436,1437,1438, &end # # 0 AMB 20-2:4836 0 AMB 20-1:4836 4.50 (# 4836:20 Double Ambig) &rst ixpk= 4836, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1395,2744, igr2=1436,1437,1438,2162,2163,2164, &end # # 45 PHE HA 35 MET HE 6.00 (# 4838:20 Unique) &rst ixpk= 4838, iat= 716, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2= 557, 558, 559, &end # # 125 ILE HA 89 ILE MG2 6.00 (# 4841:20 Unique) &rst ixpk= 4841, iat=1971, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=1436,1437,1438, &end # # 129 LYS HN 89 ILE MG2 6.00 (# 4842:20 Unique) &rst ixpk= 4842, iat=2020, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=1436,1437,1438, &end # # 0 AMB 20-2:4843 27 ILE MG2 3.50 (# 4843:20 Single Ambig) &rst ixpk= 4843, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 356, 360, 358, igr2= 411, 412, 413, &end # # 0 AMB 20-2:4844 89 ILE MG2 6.00 (# 4844:20 Single Ambig) &rst ixpk= 4844, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.65, r4= 9.40, igr1=1500,1463,1484, igr2=1436,1437,1438, &end # # 138 ILE MG2 138 ILE MD1 3.50 (# 4848:20 Unique) &rst ixpk= 4848, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2188,2189,2190, igr2=2195,2196,2197, &end # # 172 LEU MDY 138 ILE MD1 3.50 (# 4849:20 Unique) &rst ixpk= 4849, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2751,2752,2753,2755,2756,2757, igr2=2195,2196,2197, &end # # 138 ILE HG1+ 138 ILE MD1 3.50 (# 4850:20 Preassigned) &rst ixpk= 4850, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2192,2193, igr2=2195,2196,2197, &end # # 115 THR HB 113 ILE MG2 4.50 (# 4866:20 Unique) &rst ixpk= 4866, iat=1857, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1821,1822,1823, &end # # 85 THR MG2 113 ILE MG2 6.00 (# 4867:20 Unique) &rst ixpk= 4867, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.65, r4= 9.40, igr1=1385,1386,1387, igr2=1821,1822,1823, &end # # 0 AMB 20-2:4868 113 ILE MG2 6.00 (# 4868:20 Single Ambig) &rst ixpk= 4868, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1853,2156, igr2=1821,1822,1823, &end # # 0 AMB 20-2:4869 112 ILE MG2 3.50 (# 4869:20 Single Ambig) &rst ixpk= 4869, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2124,2133, 160, 164, igr2=1802,1803,1804, &end # # 0 AMB 20-2:4873 113 ILE MG2 3.50 (# 4873:20 Single Ambig) &rst ixpk= 4873, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.06, r4= 6.81, igr1= 179, 180, 181, 183, 184, 185,1443,1444,1445, igr2=1821,1822,1823, &end # # 0 AMB 20-2:4875 183 ILE MG2 3.50 (# 4875:20 Single Ambig) &rst ixpk= 4875, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1=3009,3010, 614, 611, 612, igr2=2949,2950,2951, &end # # 0 AMB 20-2:4876 0 AMB 20-1:4876 3.50 (# 4876:20 Double Ambig) &rst ixpk= 4876, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.04, r4= 7.79, igr1= 411, 412, 413,1171,1172,1173,1175,1176,1177, 482, 483, igr2= 488, 489, 490, 557, 558, 559, &end # # 73 LEU MDY 0 AMB 20-1:4878 3.50 (# 4878:20 Single Ambig) &rst ixpk= 4878, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1171,1172,1173,1175,1176,1177, igr2= 488, 489, 490, 557, 558, 559, &end # # 169 PHE HD 27 ILE MD1 3.50 (# 4881:20 Unique) &rst ixpk= 4881, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2693,2701, igr2= 418, 419, 420, &end # # 138 ILE HN 138 ILE MD1 4.50 (# 4882:20 Unique) &rst ixpk= 4882, iat=2182, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=2195,2196,2197, &end # # 139 GLY HN 138 ILE MD1 6.00 (# 4883:20 Unique) &rst ixpk= 4883, iat=2201, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=2195,2196,2197, &end # # 0 AMB 20-2:4884 89 ILE MD1 3.50 (# 4884:20 Single Ambig) &rst ixpk= 4884, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1430,1420, igr2=1443,1444,1445, &end # # 169 PHE HD 138 ILE MD1 3.50 (# 4885:20 Unique) &rst ixpk= 4885, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2693,2701, igr2=2195,2196,2197, &end # # 169 PHE HE 138 ILE MD1 3.50 (# 4886:20 Unique) &rst ixpk= 4886, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2695,2699, igr2=2195,2196,2197, &end # # 138 ILE HA 138 ILE MD1 4.50 (# 4888:20 Unique) &rst ixpk= 4888, iat=2184, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=2195,2196,2197, &end # # 169 PHE HA 138 ILE MD1 4.50 (# 4891:20 Unique) &rst ixpk= 4891, iat=2687, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=2195,2196,2197, &end # # 86 PHE HA 89 ILE MD1 4.50 (# 4892:20 Unique) &rst ixpk= 4892, iat=1395, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1443,1444,1445, &end # # 0 AMB 20-2:4893 89 ILE MD1 3.50 (# 4893:20 Single Ambig) &rst ixpk= 4893, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2102,2103,1432, igr2=1443,1444,1445, &end # # 0 AMB 20-2:4894 89 ILE MD1 3.50 (# 4894:20 Single Ambig) &rst ixpk= 4894, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2454,2455,1381, igr2=1443,1444,1445, &end # # 27 ILE HG1- 138 ILE MD1 4.50 (# 4897:20 Unique) &rst ixpk= 4897, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 415, 416, igr2=2195,2196,2197, &end # # 0 AMB 20-2:4898 138 ILE MD1 4.50 (# 4898:20 Single Ambig) &rst ixpk= 4898, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2160,1838, igr2=2195,2196,2197, &end # # 89 ILE HB 89 ILE MD1 3.50 (# 4899:20 Unique) &rst ixpk= 4899, iat=1434, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1443,1444,1445, &end # # 89 ILE HG1+ 89 ILE MD1 3.50 (# 4900:20 Preassigned) &rst ixpk= 4900, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1440,1441, igr2=1443,1444,1445, &end # # 0 AMB 20-2:4901 138 ILE MD1 3.50 (# 4901:20 Single Ambig) &rst ixpk= 4901, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=2649,2650,2651,2653,2654,2655,2751,2752,2753,2755, 2756,2757, igr2=2195,2196,2197, &end # # 0 AMB 20-2:4908 125 ILE MD1 3.50 (# 4908:20 Single Ambig) &rst ixpk= 4908, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2105,2458,2466, igr2=1982,1983,1984, &end # # 27 ILE HA 27 ILE MD1 3.50 (# 4910:20 Preassigned) &rst ixpk= 4910, iat= 407, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 418, 419, 420, &end # # 0 AMB 20-2:4911 27 ILE MD1 4.50 (# 4911:20 Single Ambig) &rst ixpk= 4911, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 333, 459, 460,2689, igr2= 418, 419, 420, &end # # 0 AMB 20-2:4912 27 ILE MD1 4.50 (# 4912:20 Single Ambig) &rst ixpk= 4912, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1= 193, 194, 193, 194, 213, 214, 213, 214, igr2= 418, 419, 420, &end # # 0 AMB 20-2:4915 27 ILE MD1 4.50 (# 4915:20 Single Ambig) &rst ixpk= 4915, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 387, 388,1844,1845, igr2= 418, 419, 420, &end # # 0 AMB 20-2:4916 27 ILE MD1 4.50 (# 4916:20 Single Ambig) &rst ixpk= 4916, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 387, 388,2746,2747, igr2= 418, 419, 420, &end # # 27 ILE HG1- 27 ILE MD1 3.50 (# 4917:20 Unique) &rst ixpk= 4917, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 415, 416, igr2= 418, 419, 420, &end # # 172 LEU MDY 27 ILE MD1 3.50 (# 4918:20 Unique) &rst ixpk= 4918, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2751,2752,2753,2755,2756,2757, igr2= 418, 419, 420, &end # # 154 PHE HD 125 ILE MD1 4.50 (# 4919:20 Unique) &rst ixpk= 4919, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2458,2466, igr2=1982,1983,1984, &end # # 133 ARG HE 125 ILE MD1 3.50 (# 4920:20 Unique) &rst ixpk= 4920, iat=2105, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1982,1983,1984, &end # # 133 ARG QD 125 ILE MD1 3.50 (# 4922:20 Unique) &rst ixpk= 4922, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2102,2103, igr2=1982,1983,1984, &end # # 0 AMB 20-2:4923 125 ILE MD1 4.50 (# 4923:20 Single Ambig) &rst ixpk= 4923, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1971,1957, igr2=1982,1983,1984, &end # # 154 PHE HA 125 ILE MD1 3.50 (# 4924:20 Unique) &rst ixpk= 4924, iat=2452, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1982,1983,1984, &end # # 0 AMB 20-2:4925 125 ILE MD1 4.50 (# 4925:20 Single Ambig) &rst ixpk= 4925, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1990,2472, igr2=1982,1983,1984, &end # # 125 ILE HB 125 ILE MD1 3.50 (# 4927:20 Preassigned) &rst ixpk= 4927, iat=1973, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1982,1983,1984, &end # # 0 AMB 20-2:4928 138 ILE MG2 6.00 (# 4928:20 Single Ambig) &rst ixpk= 4928, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=2640,2659, igr2=2188,2189,2190, &end # # 169 PHE HN 138 ILE MG2 6.00 (# 4929:20 Unique) &rst ixpk= 4929, iat=2685, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=2188,2189,2190, &end # # 140 LYS HN 138 ILE MG2 6.00 (# 4930:20 Unique) &rst ixpk= 4930, iat=2208, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=2188,2189,2190, &end # # 0 AMB 20-2:4931 138 ILE MG2 3.50 (# 4931:20 Single Ambig) &rst ixpk= 4931, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1=2693,2701,2695,2699,2697, igr2=2188,2189,2190, &end # # 0 AMB 20-2:4932 138 ILE MG2 4.50 (# 4932:20 Single Ambig) &rst ixpk= 4932, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2695,2699,2697,2671, igr2=2188,2189,2190, &end # # 133 ARG HE 89 ILE MD1 6.00 (# 4933:20 Unique) &rst ixpk= 4933, iat=2105, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=1443,1444,1445, &end # # 0 AMB 20-2:4934 89 ILE MD1 4.50 (# 4934:20 Single Ambig) &rst ixpk= 4934, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1=2458,2466,2105, igr2=1443,1444,1445, &end # # 114 ILE HN 114 ILE MD1 4.50 (# 4936:20 Unique) &rst ixpk= 4936, iat=1834, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1847,1848,1849, &end # # 13 PHE HA 114 ILE MD1 4.50 (# 4937:20 Unique) &rst ixpk= 4937, iat= 191, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1847,1848,1849, &end # # 0 AMB 20-2:4938 114 ILE MD1 3.50 (# 4938:20 Single Ambig) &rst ixpk= 4938, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 463, 471, 158, 166, igr2=1847,1848,1849, &end # # 0 AMB 20-2:4939 114 ILE MD1 3.50 (# 4939:20 Single Ambig) &rst ixpk= 4939, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1= 160, 164, 197, 205, 162, igr2=1847,1848,1849, &end # # 14 ASP HN 114 ILE MD1 6.00 (# 4940:20 Unique) &rst ixpk= 4940, iat= 209, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=1847,1848,1849, &end # # 0 AMB 20-2:4941 114 ILE MD1 3.50 (# 4941:20 Single Ambig) &rst ixpk= 4941, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 465, 469, 158, 166, igr2=1847,1848,1849, &end # # 169 PHE HD 138 ILE MG2 4.50 (# 4942:20 Unique) &rst ixpk= 4942, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2693,2701, igr2=2188,2189,2190, &end # # 154 PHE HB+ 125 ILE MD1 3.50 (# 4943:20 Unique) &rst ixpk= 4943, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2454,2455, igr2=1982,1983,1984, &end # # 154 PHE HB- 125 ILE MD1 3.50 (# 4944:20 Unique) &rst ixpk= 4944, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2454,2455, igr2=1982,1983,1984, &end # # 0 AMB 20-2:4946 138 ILE MG2 4.50 (# 4946:20 Single Ambig) &rst ixpk= 4946, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1=2203,2204,2661, igr2=2188,2189,2190, &end # # 0 AMB 20-2:4947 138 ILE MG2 3.50 (# 4947:20 Single Ambig) &rst ixpk= 4947, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2687,2203,2204, igr2=2188,2189,2190, &end # # 169 PHE HB2 138 ILE MG2 6.00 (# 4948:20 Unique) &rst ixpk= 4948, iat=2689, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=2188,2189,2190, &end # # 154 PHE HA 89 ILE MD1 4.50 (# 4949:20 Unique) &rst ixpk= 4949, iat=2452, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1443,1444,1445, &end # # 154 PHE HB- 89 ILE MD1 4.50 (# 4950:20 Unique) &rst ixpk= 4950, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2454,2455, igr2=1443,1444,1445, &end # # 0 AMB 20-2:4951 114 ILE MD1 3.50 (# 4951:20 Single Ambig) &rst ixpk= 4951, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 193, 194, 193, 194, igr2=1847,1848,1849, &end # # 0 AMB 20-2:4952 114 ILE MD1 3.50 (# 4952:20 Single Ambig) &rst ixpk= 4952, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 154, 155, 459, 460, igr2=1847,1848,1849, &end # # 0 AMB 20-2:4953 114 ILE MD1 4.50 (# 4953:20 Single Ambig) &rst ixpk= 4953, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 407, 426, igr2=1847,1848,1849, &end # # 114 ILE HA 114 ILE MD1 4.50 (# 4954:20 Unique) &rst ixpk= 4954, iat=1836, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1847,1848,1849, &end # # 113 ILE HA 114 ILE MD1 6.00 (# 4955:20 Unique) &rst ixpk= 4955, iat=1817, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=1847,1848,1849, &end # # 0 AMB 20-2:4956 114 ILE MD1 4.50 (# 4956:20 Single Ambig) &rst ixpk= 4956, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 152,1817, igr2=1847,1848,1849, &end # # 0 AMB 20-2:4957 125 ILE MD1 2.70 (# 4957:20 Single Ambig) &rst ixpk= 4957, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.37, r4= 5.12, igr1=1436,1437,1438,1828,1829,1830, igr2=1982,1983,1984, &end # # 89 ILE MD1 125 ILE MD1 3.50 (# 4958:20 Unique) &rst ixpk= 4958, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1443,1444,1445, igr2=1982,1983,1984, &end # # 133 ARG HB3 125 ILE MD1 4.50 (# 4959:20 Unique) &rst ixpk= 4959, iat=2097, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1982,1983,1984, &end # # 125 ILE HG1+ 125 ILE MD1 3.50 (# 4960:20 Unique) &rst ixpk= 4960, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1979,1980, igr2=1982,1983,1984, &end # # 128 ALA MB 125 ILE MD1 3.50 (# 4961:20 Unique) &rst ixpk= 4961, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2014,2015,2016, igr2=1982,1983,1984, &end # # 0 AMB 20-2:4962 125 ILE MD1 4.50 (# 4962:20 Single Ambig) &rst ixpk= 4962, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2096,1434, igr2=1982,1983,1984, &end # # 85 THR MG2 89 ILE MD1 3.50 (# 4963:20 Unique) &rst ixpk= 4963, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1385,1386,1387, igr2=1443,1444,1445, &end # # 0 AMB 20-2:4964 89 ILE MD1 3.50 (# 4964:20 Single Ambig) &rst ixpk= 4964, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=1975,1976,1977,1825,1826,1982,1983,1984, igr2=1443,1444,1445, &end # # 138 ILE HG1+ 138 ILE MG2 3.50 (# 4965:20 Preassigned) &rst ixpk= 4965, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2192,2193, igr2=2188,2189,2190, &end # # 0 AMB 20-2:4968 138 ILE MG2 3.50 (# 4968:20 Single Ambig) &rst ixpk= 4968, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.06, r4= 6.81, igr1=2649,2650,2651,2653,2654,2655,2162,2163,2164, igr2=2188,2189,2190, &end # # 138 ILE MD1 138 ILE MG2 3.50 (# 4969:20 Unique) &rst ixpk= 4969, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2195,2196,2197, igr2=2188,2189,2190, &end # # 138 ILE HG1- 138 ILE MG2 3.50 (# 4970:20 Unique) &rst ixpk= 4970, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2192,2193, igr2=2188,2189,2190, &end # # 172 LEU MDY 138 ILE MG2 4.50 (# 4971:20 Unique) &rst ixpk= 4971, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1=2751,2752,2753,2755,2756,2757, igr2=2188,2189,2190, &end # # 172 LEU MDY 114 ILE MD1 3.50 (# 4972:20 Unique) &rst ixpk= 4972, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2751,2752,2753,2755,2756,2757, igr2=1847,1848,1849, &end # # 0 AMB 20-2:4974 114 ILE MD1 2.70 (# 4974:20 Single Ambig) &rst ixpk= 4974, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.59, r4= 5.34, igr1= 411, 412, 413, 482, 483,2169,2170,2171, igr2=1847,1848,1849, &end # # 0 AMB 20-2:4975 114 ILE MD1 3.50 (# 4975:20 Single Ambig) &rst ixpk= 4975, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1844,1845,1838, igr2=1847,1848,1849, &end # # 0 AMB 20-2:4976 114 ILE MD1 3.50 (# 4976:20 Single Ambig) &rst ixpk= 4976, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 482, 483,1800, igr2=1847,1848,1849, &end # # 183 ILE HB 183 ILE MG2 3.50 (# 4978:20 Preassigned) &rst ixpk= 4978, iat=2947, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2949,2950,2951, &end # # 0 AMB 20-2:4980 135 ILE MD1 4.50 (# 4980:20 Single Ambig) &rst ixpk= 4980, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1857,2472, igr2=2150,2151,2152, &end # # 135 ILE HA 135 ILE MD1 3.50 (# 4981:20 Preassigned) &rst ixpk= 4981, iat=2139, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2150,2151,2152, &end # # 136 ILE HA 136 ILE MD1 4.50 (# 4982:20 Unique) &rst ixpk= 4982, iat=2158, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=2169,2170,2171, &end # # 0 AMB 20-2:4983 136 ILE MD1 6.00 (# 4983:20 Single Ambig) &rst ixpk= 4983, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1836,2139, igr2=2169,2170,2171, &end # # 0 AMB 20-2:4984 135 ILE MD1 4.50 (# 4984:20 Single Ambig) &rst ixpk= 4984, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2156,1853, igr2=2150,2151,2152, &end # # 0 AMB 20-2:4985 135 ILE MD1 4.50 (# 4985:20 Single Ambig) &rst ixpk= 4985, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1853,1815, igr2=2150,2151,2152, &end # # 0 AMB 20-2:4986 135 ILE MD1 6.00 (# 4986:20 Single Ambig) &rst ixpk= 4986, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=2137,1834, igr2=2150,2151,2152, &end # # 0 AMB 20-2:4987 135 ILE MD1 3.50 (# 4987:20 Single Ambig) &rst ixpk= 4987, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2470,2259,2450,2257,2261, 799, igr2=2150,2151,2152, &end # # 0 AMB 20-2:4988 135 ILE MD1 4.50 (# 4988:20 Single Ambig) &rst ixpk= 4988, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2458,2466,2460,2464, igr2=2150,2151,2152, &end # # 151 LEU HA 135 ILE MD1 4.50 (# 4990:20 Unique) &rst ixpk= 4990, iat=2394, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=2150,2151,2152, &end # # 0 AMB 20-2:4991 136 ILE MD1 3.50 (# 4991:20 Single Ambig) &rst ixpk= 4991, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 467, 465, 469, igr2=2169,2170,2171, &end # # 134 TYR HD 136 ILE MD1 4.50 (# 4992:20 Unique) &rst ixpk= 4992, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2124,2133, igr2=2169,2170,2171, &end # # 136 ILE HN 136 ILE MD1 6.00 (# 4993:20 Preassigned) &rst ixpk= 4993, iat=2156, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=2169,2170,2171, &end # # 113 ILE HN 113 ILE MD1 4.50 (# 4995:20 Unique) &rst ixpk= 4995, iat=1815, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1828,1829,1830, &end # # 0 AMB 20-2:4996 113 ILE MD1 4.50 (# 4996:20 Single Ambig) &rst ixpk= 4996, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1817,1779, igr2=1828,1829,1830, &end # # 0 AMB 20-2:4997 113 ILE MD1 4.50 (# 4997:20 Single Ambig) &rst ixpk= 4997, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1=2094,2139,1798, igr2=1828,1829,1830, &end # # 93 ALA HA 131 ILE MD1 3.50 (# 5001:20 Unique) &rst ixpk= 5001, iat=1502, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2067,2068,2069, &end # # 128 ALA HA 131 ILE MD1 3.50 (# 5002:20 Unique) &rst ixpk= 5002, iat=2012, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2067,2068,2069, &end # # 131 ILE HN 131 ILE MD1 4.50 (# 5003:20 Unique) &rst ixpk= 5003, iat=2054, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=2067,2068,2069, &end # # 0 AMB 20-2:5004 131 ILE MD1 4.50 (# 5004:20 Single Ambig) &rst ixpk= 5004, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1500,2010, igr2=2067,2068,2069, &end # # 0 AMB 20-2:5005 131 ILE MD1 4.50 (# 5005:20 Single Ambig) &rst ixpk= 5005, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1567,2020, igr2=2067,2068,2069, &end # # 97 PHE HE 131 ILE MD1 3.50 (# 5006:20 Unique) &rst ixpk= 5006, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1565,1569, igr2=2067,2068,2069, &end # # 186 ILE HN 186 ILE MD1 4.50 (# 5007:20 Unique) &rst ixpk= 5007, iat=2999, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=3012,3013,3014, &end # # 186 ILE HA 186 ILE MD1 4.50 (# 5008:20 Unique) &rst ixpk= 5008, iat=3001, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=3012,3013,3014, &end # # 0 AMB 20-2:5009 131 ILE MD1 3.50 (# 5009:20 Single Ambig) &rst ixpk= 5009, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1563,1571,1565,1569, igr2=2067,2068,2069, &end # # 172 LEU MDY 136 ILE MD1 4.50 (# 5010:20 Unique) &rst ixpk= 5010, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1=2751,2752,2753,2755,2756,2757, igr2=2169,2170,2171, &end # # 0 AMB 20-2:5011 135 ILE MD1 3.50 (# 5011:20 Single Ambig) &rst ixpk= 5011, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.06, r4= 6.81, igr1=2401,2402,2403,2405,2406,2407,1385,1386,1387, igr2=2150,2151,2152, &end # # 0 AMB 20-2:5013 27 ILE MD1 3.50 (# 5013:20 Single Ambig) &rst ixpk= 5013, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1=2195,2196,2197, 335, 336, igr2= 418, 419, 420, &end # # 172 LEU MDX 27 ILE MD1 2.70 (# 5014:20 Unique) &rst ixpk= 5014, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.37, r4= 5.12, igr1=2751,2752,2753,2755,2756,2757, igr2= 418, 419, 420, &end # # 135 ILE MG2 135 ILE MD1 3.50 (# 5015:20 Unique) &rst ixpk= 5015, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2143,2144,2145, igr2=2150,2151,2152, &end # # 0 AMB 20-2:5016 136 ILE MD1 3.50 (# 5016:20 Single Ambig) &rst ixpk= 5016, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=1844,1845,1802,1803,1804,1847,1848,1849, igr2=2169,2170,2171, &end # # 135 ILE HG1- 135 ILE MD1 3.50 (# 5017:20 Unique) &rst ixpk= 5017, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2147,2148, igr2=2150,2151,2152, &end # # 0 AMB 20-2:5018 135 ILE MD1 3.50 (# 5018:20 Single Ambig) &rst ixpk= 5018, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2147,2148,2397, igr2=2150,2151,2152, &end # # 136 ILE HG1+ 136 ILE MD1 3.50 (# 5019:20 Unique) &rst ixpk= 5019, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2166,2167, igr2=2169,2170,2171, &end # # 136 ILE HB 136 ILE MD1 3.50 (# 5020:20 Preassigned) &rst ixpk= 5020, iat=2160, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2169,2170,2171, &end # # 0 AMB 20-2:5021 135 ILE MD1 4.50 (# 5021:20 Single Ambig) &rst ixpk= 5021, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2396,1905,1906,1907, igr2=2150,2151,2152, &end # # 154 PHE HB+ 135 ILE MD1 3.50 (# 5022:20 Unique) &rst ixpk= 5022, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2454,2455, igr2=2150,2151,2152, &end # # 0 AMB 20-2:5023 135 ILE MD1 3.50 (# 5023:20 Single Ambig) &rst ixpk= 5023, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1819,1825,1826, igr2=2150,2151,2152, &end # # 0 AMB 20-2:5024 135 ILE MD1 3.50 (# 5024:20 Single Ambig) &rst ixpk= 5024, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2399,2141,1825,1826, igr2=2150,2151,2152, &end # # 154 PHE HB- 135 ILE MD1 3.50 (# 5025:20 Unique) &rst ixpk= 5025, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2454,2455, igr2=2150,2151,2152, &end # # 85 THR MG2 113 ILE MD1 4.50 (# 5036:20 Unique) &rst ixpk= 5036, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1=1385,1386,1387, igr2=1828,1829,1830, &end # # 0 AMB 20-2:5037 113 ILE MD1 3.50 (# 5037:20 Single Ambig) &rst ixpk= 5037, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.06, r4= 6.81, igr1=1443,1444,1445, 179, 180, 181, 183, 184, 185, igr2=1828,1829,1830, &end # # 0 AMB 20-2:5040 113 ILE MD1 3.50 (# 5040:20 Single Ambig) &rst ixpk= 5040, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1=1440,1441,2147,2148,2096, igr2=1828,1829,1830, &end # # 0 AMB 20-2:5041 113 ILE MD1 3.50 (# 5041:20 Single Ambig) &rst ixpk= 5041, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2141,2097,1825,1826, igr2=1828,1829,1830, &end # # 12 LEU HB3 113 ILE MD1 4.50 (# 5042:20 Unique) &rst ixpk= 5042, iat= 175, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1828,1829,1830, &end # # 154 PHE HB- 113 ILE MD1 6.00 (# 5043:20 Unique) &rst ixpk= 5043, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=2454,2455, igr2=1828,1829,1830, &end # # 0 AMB 20-2:5044 113 ILE MD1 4.50 (# 5044:20 Single Ambig) &rst ixpk= 5044, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1=2454,2455,2121, igr2=1828,1829,1830, &end # # 0 AMB 20-2:5045 113 ILE MD1 4.50 (# 5045:20 Single Ambig) &rst ixpk= 5045, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2102,2103,1432,2120, igr2=1828,1829,1830, &end # # 0 AMB 20-2:5046 131 ILE MD1 3.50 (# 5046:20 Single Ambig) &rst ixpk= 5046, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1=1746,1747,1490,1491,1492, igr2=2067,2068,2069, &end # # 9 LEU MDY 112 ILE MD1 3.50 (# 5047:20 Unique) &rst ixpk= 5047, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 124, 125, 126, 128, 129, 130, igr2=1809,1810,1811, &end # # 186 ILE HB 186 ILE MD1 3.50 (# 5049:20 Unique) &rst ixpk= 5049, iat=3003, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=3012,3013,3014, &end # # 186 ILE HG1+ 186 ILE MD1 3.50 (# 5051:20 Unique) &rst ixpk= 5051, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=3009,3010, igr2=3012,3013,3014, &end # # 183 ILE HA 186 ILE MD1 4.50 (# 5052:20 Unique) &rst ixpk= 5052, iat=2945, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=3012,3013,3014, &end # # 186 ILE HG1- 186 ILE MD1 2.70 (# 5053:20 Unique) &rst ixpk= 5053, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.64, r4= 4.39, igr1=3009,3010, igr2=3012,3013,3014, &end # # 0 AMB 20-2:5054 131 ILE MD1 3.50 (# 5054:20 Single Ambig) &rst ixpk= 5054, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2064,2065,1504,1505,1506,1743, igr2=2067,2068,2069, &end # # 0 AMB 20-2:5055 131 ILE MD1 3.50 (# 5055:20 Single Ambig) &rst ixpk= 5055, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1=2014,2015,2016,1746,1747, igr2=2067,2068,2069, &end # # 131 ILE HA 131 ILE MD1 4.50 (# 5056:20 Preassigned) &rst ixpk= 5056, iat=2056, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=2067,2068,2069, &end # # 130 ASP HB+ 131 ILE MD1 4.50 (# 5057:20 Unique) &rst ixpk= 5057, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2046,2047, igr2=2067,2068,2069, &end # # 0 AMB 20-2:5058 131 ILE MD1 2.70 (# 5058:20 Single Ambig) &rst ixpk= 5058, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.09, r4= 4.84, igr1=2060,2061,2062,1744, igr2=2067,2068,2069, &end # # 112 ILE HA 112 ILE MD1 3.50 (# 5061:20 Preassigned) &rst ixpk= 5061, iat=1798, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1809,1810,1811, &end # # 134 TYR HB3 112 ILE MD1 3.50 (# 5062:20 Unique) &rst ixpk= 5062, iat=2121, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1809,1810,1811, &end # # 0 AMB 20-2:5063 183 ILE MD1 4.50 (# 5063:20 Single Ambig) &rst ixpk= 5063, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2943,2962, igr2=2956,2957,2958, &end # # 0 AMB 20-2:5064 132 ILE MD1 3.50 (# 5064:20 Single Ambig) &rst ixpk= 5064, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2073,1739, igr2=2086,2087,2088, &end # # 0 AMB 20-2:5065 112 ILE MD1 4.50 (# 5065:20 Single Ambig) &rst ixpk= 5065, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1796, 134, igr2=1809,1810,1811, &end # # 133 ARG HN 132 ILE MD1 4.50 (# 5066:20 Unique) &rst ixpk= 5066, iat=2092, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=2086,2087,2088, &end # # 183 ILE HA 183 ILE MD1 4.50 (# 5068:20 Preassigned) &rst ixpk= 5068, iat=2945, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=2956,2957,2958, &end # # 180 GLN HA 183 ILE MD1 4.50 (# 5069:20 Unique) &rst ixpk= 5069, iat=2884, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=2956,2957,2958, &end # # 134 TYR HB2 112 ILE MD1 3.50 (# 5070:20 Unique) &rst ixpk= 5070, iat=2120, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1809,1810,1811, &end # # 0 AMB 20-2:5071 183 ILE MD1 6.00 (# 5071:20 Single Ambig) &rst ixpk= 5071, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.65, r4= 9.40, igr1= 467, 726,2899, igr2=2956,2957,2958, &end # # 180 GLN HE2+ 183 ILE MD1 4.50 (# 5072:20 Unique) &rst ixpk= 5072, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2894,2895, igr2=2956,2957,2958, &end # # 132 ILE HG1- 132 ILE MD1 2.70 (# 5073:20 Unique) &rst ixpk= 5073, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.64, r4= 4.39, igr1=2083,2084, igr2=2086,2087,2088, &end # # 132 ILE HG1+ 132 ILE MD1 3.50 (# 5074:20 Unique) &rst ixpk= 5074, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2083,2084, igr2=2086,2087,2088, &end # # 0 AMB 20-2:5075 112 ILE MD1 2.70 (# 5075:20 Single Ambig) &rst ixpk= 5075, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.37, r4= 5.12, igr1=1806,1807,2953,2954,2867,2868, igr2=1809,1810,1811, &end # # 183 ILE HG1- 183 ILE MD1 3.50 (# 5076:20 Unique) &rst ixpk= 5076, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2953,2954, igr2=2956,2957,2958, &end # # 0 AMB 20-2:5077 112 ILE MD1 2.70 (# 5077:20 Single Ambig) &rst ixpk= 5077, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.39, r4= 6.14, igr1= 124, 125, 126, 128, 129, 130,2872,2873,2874,2876, 2877,2878,2872,2873,2874,2876,2877,2878,2956,2957, 2958, igr2=1809,1810,1811, &end # # 180 GLN QG 183 ILE MD1 4.50 (# 5078:20 Unique) &rst ixpk= 5078, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2889,2890, igr2=2956,2957,2958, &end # # 183 ILE HB 183 ILE MD1 3.50 (# 5079:20 Unique) &rst ixpk= 5079, iat=2947, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2956,2957,2958, &end # # 112 ILE HB 112 ILE MD1 3.50 (# 5080:20 Unique) &rst ixpk= 5080, iat=1800, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1809,1810,1811, &end # # 132 ILE HB 132 ILE MD1 3.50 (# 5081:20 Unique) &rst ixpk= 5081, iat=2077, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2086,2087,2088, &end # # 0 AMB 20-2:5082 183 ILE MD1 3.50 (# 5082:20 Single Ambig) &rst ixpk= 5082, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2953,2954,2867,2868,2867,2868, igr2=2956,2957,2958, &end # # 110 VAL HA 132 ILE MD1 4.50 (# 5083:20 Unique) &rst ixpk= 5083, iat=1763, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=2086,2087,2088, &end # # 0 AMB 20-2:5084 112 ILE MD1 4.50 (# 5084:20 Single Ambig) &rst ixpk= 5084, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1= 152, 117,1779, igr2=1809,1810,1811, &end # # 0 AMB 20-2:5085 112 ILE MD1 3.50 (# 5085:20 Single Ambig) &rst ixpk= 5085, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1= 467, 158, 166, 465, 469, igr2=1809,1810,1811, &end # # 0 AMB 20-2:5086 112 ILE MD1 3.50 (# 5086:20 Single Ambig) &rst ixpk= 5086, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 160, 164,2124,2133, igr2=1809,1810,1811, &end # # 0 AMB 20-2:5087 132 ILE MD1 4.50 (# 5087:20 Single Ambig) &rst ixpk= 5087, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2075,2056, igr2=2086,2087,2088, &end # # 164 LYS HN 165 ILE MD1 6.00 (# 5088:20 Unique) &rst ixpk= 5088, iat=2599, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=2634,2635,2636, &end # # 166 LEU HN 165 ILE MD1 4.50 (# 5089:20 Unique) &rst ixpk= 5089, iat=2640, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=2634,2635,2636, &end # # 137 GLY HN 165 ILE MD1 3.50 (# 5091:20 Unique) &rst ixpk= 5091, iat=2175, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2634,2635,2636, &end # # 165 ILE HN 165 ILE MD1 4.50 (# 5092:20 Unique) &rst ixpk= 5092, iat=2621, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=2634,2635,2636, &end # # 0 AMB 20-2:5093 165 ILE MD1 6.00 (# 5093:20 Single Ambig) &rst ixpk= 5093, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.65, r4= 9.40, igr1=2346,2421,2247, igr2=2634,2635,2636, &end # # 142 PHE HD 165 ILE MD1 6.00 (# 5095:20 Unique) &rst ixpk= 5095, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=2255,2263, igr2=2634,2635,2636, &end # # 142 PHE HD 165 ILE MD1 4.50 (# 5096:20 Unique) &rst ixpk= 5096, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2255,2263, igr2=2634,2635,2636, &end # # 142 PHE HA 165 ILE MD1 6.00 (# 5097:20 Unique) &rst ixpk= 5097, iat=2249, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=2634,2635,2636, &end # # 165 ILE HA 165 ILE MD1 3.50 (# 5098:20 Unique) &rst ixpk= 5098, iat=2623, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2634,2635,2636, &end # # 142 PHE HB3 165 ILE MD1 4.50 (# 5101:20 Unique) &rst ixpk= 5101, iat=2252, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=2634,2635,2636, &end # # 0 AMB 20-2:5102 165 ILE MD1 3.50 (# 5102:20 Single Ambig) &rst ixpk= 5102, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2623,2177,2178, igr2=2634,2635,2636, &end # # 142 PHE HB2 165 ILE MD1 4.50 (# 5103:20 Unique) &rst ixpk= 5103, iat=2251, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=2634,2635,2636, &end # # 0 AMB 20-2:5104 165 ILE MD1 3.50 (# 5104:20 Single Ambig) &rst ixpk= 5104, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2353,2354,2353,2354,2177,2178, igr2=2634,2635,2636, &end # # 0 AMB 20-2:5105 165 ILE MD1 3.50 (# 5105:20 Single Ambig) &rst ixpk= 5105, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1=2350,2351,2350,2351,2396, igr2=2634,2635,2636, &end # # 0 AMB 20-2:5106 165 ILE MD1 3.50 (# 5106:20 Single Ambig) &rst ixpk= 5106, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2350,2351,2625, igr2=2634,2635,2636, &end # # 0 AMB 20-2:5107 165 ILE MD1 4.50 (# 5107:20 Single Ambig) &rst ixpk= 5107, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.07, r4= 7.82, igr1=2399,2603,2604,2603,2604, igr2=2634,2635,2636, &end # # 165 ILE HG1+ 165 ILE MD1 3.50 (# 5108:20 Unique) &rst ixpk= 5108, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2631,2632, igr2=2634,2635,2636, &end # # 165 ILE HG1- 165 ILE MD1 3.50 (# 5109:20 Unique) &rst ixpk= 5109, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2631,2632, igr2=2634,2635,2636, &end # # 151 LEU MDY 165 ILE MD1 3.50 (# 5110:20 Unique) &rst ixpk= 5110, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2401,2402,2403,2405,2406,2407, igr2=2634,2635,2636, &end # # 0 AMB 20-2:5111 165 ILE MD1 3.50 (# 5111:20 Single Ambig) &rst ixpk= 5111, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2627,2628,2629,2589,2590,2591, igr2=2634,2635,2636, &end # # 151 LEU MDX 165 ILE MD1 3.50 (# 5112:20 Unique) &rst ixpk= 5112, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2401,2402,2403,2405,2406,2407, igr2=2634,2635,2636, &end # # 80 LEU MDX 78 HIS HB3 4.50 (# 5115:20 Unique) &rst ixpk= 5115, iat= -1,1263, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1303,1304,1305,1307,1308,1309, &end # # 133 ARG HA 111 LEU HB3 3.50 (# 5116:20 Unique) &rst ixpk= 5116, iat=2094,1782, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:5117 111 LEU HB2 4.50 (# 5117:20 Single Ambig) &rst ixpk= 5117, iat= -1,1781, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2094,1798, &end # # 110 VAL HA 111 LEU HB2 6.00 (# 5118:20 Unique) &rst ixpk= 5118, iat=1763,1781, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 92 VAL MG1 111 LEU HB3 4.50 (# 5119:20 Unique) &rst ixpk= 5119, iat= -1,1782, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1490,1491,1492, &end # # 0 AMB 20-2:5120 111 LEU HB3 3.50 (# 5120:20 Single Ambig) &rst ixpk= 5120, iat= -1,1782, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1786,1787,1788,1790,1791,1792,1786,1787,1788,1790, 1791,1792, &end # # 0 AMB 20-2:5121 111 LEU HB2 3.50 (# 5121:20 Single Ambig) &rst ixpk= 5121, iat= -1,1781, r1= 0.00, r2= 1.80, r3= 4.58, r4= 5.33, igr1=1490,1491,1492,1825,1826, &end # # 0 AMB 20-2:5122 111 LEU HB2 3.50 (# 5122:20 Single Ambig) &rst ixpk= 5122, iat= -1,1781, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1786,1787,1788,1790,1791,1792,1786,1787,1788,1790, 1791,1792, &end # # 131 ILE MG2 111 LEU HB2 3.50 (# 5123:20 Unique) &rst ixpk= 5123, iat= -1,1781, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2060,2061,2062, &end # # 131 ILE MG2 111 LEU HB3 3.50 (# 5124:20 Unique) &rst ixpk= 5124, iat= -1,1782, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2060,2061,2062, &end # # 32 LYS HG- 69 PRO HD- 4.50 (# 5125:20 Unique) &rst ixpk= 5125, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 501, 502, igr2=1108,1109, &end # # 0 AMB 20-2:5126 69 PRO HD+ 3.50 (# 5126:20 Single Ambig) &rst ixpk= 5126, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1099,1100,1125,1126, igr2=1108,1109, &end # # 0 AMB 20-2:5127 0 AMB 20-1:5127 3.50 (# 5127:20 Double Ambig) &rst ixpk= 5127, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1=2517,2518,2517,2518, igr2=2514,2515,2514,2515, &end # # 0 AMB 20-2:5128 158 PRO HD+ 3.50 (# 5128:20 Single Ambig) &rst ixpk= 5128, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=2517,2518,2517,2518, igr2=2514,2515, &end # # 158 PRO HB2 0 AMB 20-1:5129 4.50 (# 5129:20 Single Ambig) &rst ixpk= 5129, iat=2520, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr2=2514,2515,2514,2515, &end # # 0 AMB 20-2:5130 158 PRO HD+ 4.50 (# 5130:20 Single Ambig) &rst ixpk= 5130, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2552,2495, igr2=2514,2515, &end # # 158 PRO HB3 158 PRO HD+ 4.50 (# 5131:20 Unique) &rst ixpk= 5131, iat=2521, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2514,2515, &end # # 158 PRO HB3 0 AMB 20-1:5132 4.50 (# 5132:20 Single Ambig) &rst ixpk= 5132, iat=2521, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr2=2514,2515,2514,2515, &end # # 162 PHE HE 158 PRO HD+ 4.50 (# 5134:20 Unique) &rst ixpk= 5134, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2573,2577, igr2=2514,2515, &end # # 0 AMB 20-2:5135 0 AMB 20-1:5135 4.50 (# 5135:20 Double Ambig) &rst ixpk= 5135, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=2552,2495, igr2=2514,2515,2514,2515, &end # # 0 AMB 20-2:5136 0 AMB 20-1:5136 4.50 (# 5136:20 Double Ambig) &rst ixpk= 5136, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2553,2498,2499, igr2=2514,2515,2514,2515, &end # # 86 PHE HD 85 THR HB 6.00 (# 5137:20 Unique) &rst ixpk= 5137, iat= -1,1383, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1401,1409, &end # # 89 ILE MD1 85 THR HB 6.00 (# 5139:20 Unique) &rst ixpk= 5139, iat= -1,1383, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1443,1444,1445, &end # # 86 PHE HA 85 THR HB 6.00 (# 5140:20 Unique) &rst ixpk= 5140, iat=1395,1383, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 20-2:5141 85 THR HA 4.50 (# 5141:20 Single Ambig) &rst ixpk= 5141, iat= -1,1381, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1367,1903, &end # # 84 ASN HN 52 THR HA 6.00 (# 5142:20 Unique) &rst ixpk= 5142, iat=1365, 820, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 20-2:5143 92 VAL HA 4.50 (# 5143:20 Single Ambig) &rst ixpk= 5143, iat= -1,1486, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1541,1502,1451, &end # # 0 AMB 20-2:5144 150 THR HA 3.50 (# 5144:20 Single Ambig) &rst ixpk= 5144, iat= -1,2380, r1= 0.00, r2= 1.80, r3= 4.84, r4= 5.59, igr1=2384,2385,2386,2438,2439,2432,2433, &end # # 0 AMB 20-2:5145 0 AMB 20-1:5145 4.50 (# 5145:20 Double Ambig) &rst ixpk= 5145, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1075,1585,1586,1486, igr2= 630, 631,1541, &end # # 0 AMB 20-2:5146 0 AMB 20-1:5146 6.00 (# 5146:20 Double Ambig) &rst ixpk= 5146, iat= -1, -1, r1= 0.00, r2= 1.80, r3=10.19, r4=10.94, igr1= 951, 952, 951, 952, 939, 940,2966,2967, igr2= 971, 972,2945, &end # # 157 LYS HA 158 PRO HA 3.50 (# 5148:20 Unique) &rst ixpk= 5148, iat=2493,2523, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:5149 0 AMB 20-1:5149 6.00 (# 5149:20 Double Ambig) &rst ixpk= 5149, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.42, r4=10.17, igr1= 980,2964,2286, igr2= 971, 972,2945,2339,2340, &end # # 102 GLY HA+ 61 SER HB+ 4.50 (# 5150:20 Unique) &rst ixpk= 5150, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1650,1651, igr2= 971, 972, &end # # 172 LEU MDY 169 PHE HA 6.00 (# 5152:20 Unique) &rst ixpk= 5152, iat= -1,2687, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=2751,2752,2753,2755,2756,2757, &end # # 0 AMB 20-2:5153 136 ILE HA 3.50 (# 5153:20 Single Ambig) &rst ixpk= 5153, iat= -1,2158, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2603,2604,2603,2604, &end # # 0 AMB 20-2:5154 0 AMB 20-1:5154 3.50 (# 5154:20 Double Ambig) &rst ixpk= 5154, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.98, r4= 7.73, igr1= 760, 761, 762, 764, 765, 766,2169,2170,2171,2649, 2650,2651,2653,2654,2655,2804,2805,2806,2808,2809, 2810, igr2= 756,2158,2184, &end # # 0 AMB 20-2:5155 0 AMB 20-1:5155 4.50 (# 5155:20 Double Ambig) &rst ixpk= 5155, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.14, r4= 7.89, igr1= 748, 749, 750,1226,1227,1228, 592, 593, igr2=1164, 609, &end # # 0 AMB 20-2:5156 0 AMB 20-1:5156 3.50 (# 5156:20 Double Ambig) &rst ixpk= 5156, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=2498,2499, 292, 293, igr2=2493, 290, &end # # 0 AMB 20-2:5157 0 AMB 20-1:5157 3.50 (# 5157:20 Double Ambig) &rst ixpk= 5157, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2498,2499,2498,2499, 589, 590, igr2=2493, 609, &end # # 0 AMB 20-2:5158 0 AMB 20-1:5158 3.50 (# 5158:20 Double Ambig) &rst ixpk= 5158, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1167,1169, 589, 590, igr2=1164, 609, &end # # 65 LYS HG+ 62 ASP HA 4.50 (# 5159:20 Unique) &rst ixpk= 5159, iat= -1, 980, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1034,1035, &end # # 65 LYS HG- 62 ASP HA 6.00 (# 5160:20 Unique) &rst ixpk= 5160, iat= -1, 980, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1034,1035, &end # # 0 AMB 20-2:5161 112 ILE HA 4.50 (# 5161:20 Single Ambig) &rst ixpk= 5161, iat= -1,1798, r1= 0.00, r2= 1.80, r3= 7.53, r4= 8.28, igr1=1825,1826,1809,1810,1811,1786,1787,1788,1790,1791, 1792,1786,1787,1788,1790,1791,1792,1767,1768,1769, 2166,2167, &end # # 172 LEU MDY 30 PHE HA 6.00 (# 5162:20 Unique) &rst ixpk= 5162, iat= -1, 457, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=2751,2752,2753,2755,2756,2757, &end # # 34 VAL MG2 30 PHE HA 4.50 (# 5163:20 Unique) &rst ixpk= 5163, iat= -1, 457, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 538, 539, 540, &end # # 0 AMB 20-2:5164 7 VAL HA 3.50 (# 5164:20 Single Ambig) &rst ixpk= 5164, iat= -1, 89, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 93, 94, 95, 97, 98, 99, &end # # 0 AMB 20-2:5165 96 VAL HA 4.50 (# 5165:20 Single Ambig) &rst ixpk= 5165, iat= -1,1541, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1529,1636, &end # # 102 GLY HN 99 GLU HA 3.50 (# 5166:20 Unique) &rst ixpk= 5166, iat=1648,1601, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:5167 16 SER HA 4.50 (# 5167:20 Single Ambig) &rst ixpk= 5167, iat= -1, 230, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1294, 221, &end # # 0 AMB 20-2:5168 0 AMB 20-1:5168 3.50 (# 5168:20 Double Ambig) &rst ixpk= 5168, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1500,2010,2834, igr2=1451,1990,2763, &end # # 129 LYS HN 127 ALA HA 4.50 (# 5169:20 Unique) &rst ixpk= 5169, iat=2020,2002, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 6 ASN HD2- 107 ALA HA 4.50 (# 5170:20 Unique) &rst ixpk= 5170, iat= -1,1717, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 82, 83, &end # # 6 ASN HD2+ 107 ALA HA 4.50 (# 5171:20 Unique) &rst ixpk= 5171, iat= -1,1717, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 82, 83, &end # # 128 ALA HN 129 LYS HA 6.00 (# 5172:20 Unique) &rst ixpk= 5172, iat=2010,2022, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 34 VAL MG2 31 MET HA 4.50 (# 5173:20 Unique) &rst ixpk= 5173, iat= -1, 477, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 538, 539, 540, &end # # 114 ILE MD1 31 MET HA 4.50 (# 5174:20 Unique) &rst ixpk= 5174, iat= -1, 477, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1847,1848,1849, &end # # 0 AMB 20-2:5175 138 ILE HA 4.50 (# 5175:20 Single Ambig) &rst ixpk= 5175, iat= -1,2184, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2203,2204,2687, &end # # 0 AMB 20-2:5176 115 THR HA 6.00 (# 5176:20 Single Ambig) &rst ixpk= 5176, iat= -1,1855, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1869, 191, &end # # 103 ALA HA 99 GLU HA 4.50 (# 5177:20 Unique) &rst ixpk= 5177, iat=1657,1601, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:5178 31 MET HA 3.50 (# 5178:20 Single Ambig) &rst ixpk= 5178, iat= -1, 477, r1= 0.00, r2= 1.80, r3= 4.58, r4= 5.33, igr1= 465, 469, 158, 166, 467, &end # # 0 AMB 20-2:5179 31 MET HA 4.50 (# 5179:20 Single Ambig) &rst ixpk= 5179, iat= -1, 477, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 162, 160, 164, &end # # 84 ASN HN 51 SER HA 3.50 (# 5181:20 Unique) &rst ixpk= 5181, iat=1365, 809, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 68 ASP HN 66 TRP HA 6.00 (# 5182:20 Unique) &rst ixpk= 5182, iat=1095,1051, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 74 LYS QE 71 ALA HA 4.50 (# 5183:20 Unique) &rst ixpk= 5183, iat= -1,1135, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1194,1195, &end # # 10 VAL HA 47 ALA HA 4.50 (# 5184:20 Unique) &rst ixpk= 5184, iat= 136, 746, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:5185 121 ASP HA 4.50 (# 5185:20 Single Ambig) &rst ixpk= 5185, iat= -1,1927, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1367,1903, &end # # 103 ALA HA 104 ARG HA 4.50 (# 5186:20 Unique) &rst ixpk= 5186, iat=1657,1667, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:5187 104 ARG HA 2.70 (# 5187:20 Single Ambig) &rst ixpk= 5187, iat= -1,1667, r1= 0.00, r2= 1.80, r3= 3.40, r4= 4.15, igr1=1690,1691,1690,1691, &end # # 119 ALA HA 118 GLU HA 4.50 (# 5189:20 Unique) &rst ixpk= 5189, iat=1903,1888, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 56 THR HA 57 GLU HA 6.00 (# 5190:20 Unique) &rst ixpk= 5190, iat= 888, 902, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 20-2:5191 0 AMB 20-1:5191 4.50 (# 5191:20 Double Ambig) &rst ixpk= 5191, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 426, 496, 407, igr2= 445,1123, &end # # 0 AMB 20-2:5192 152 HIS HA 3.50 (# 5192:20 Single Ambig) &rst ixpk= 5192, iat= -1,2413, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2416,2504,2505, &end # # 65 LYS HA 66 TRP HA 6.00 (# 5193:20 Unique) &rst ixpk= 5193, iat=1029,1051, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 59 ASP HN 62 ASP HA 6.00 (# 5194:20 Unique) &rst ixpk= 5194, iat= 935, 980, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 166 LEU MDX 171 LYS HA 4.50 (# 5196:20 Unique) &rst ixpk= 5196, iat= -1,2722, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2649,2650,2651,2653,2654,2655, &end # # 0 AMB 20-2:5197 81 LEU HA 3.50 (# 5197:20 Single Ambig) &rst ixpk= 5197, iat= -1,1315, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1322,1323,1324,1326,1327,1328,1322,1323,1324,1326, 1327,1328,1341,1342,1343,1345,1346,1347, &end # # 0 AMB 20-2:5198 0 AMB 20-1:5198 6.00 (# 5198:20 Double Ambig) &rst ixpk= 5198, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.08, r4= 9.83, igr1= 680, 877, 878,1296, igr2= 699, 866,1334, &end # # 54 TYR HB+ 88 ALA HA 4.50 (# 5199:20 Unique) &rst ixpk= 5199, iat= -1,1422, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 847, 848, &end # # 54 TYR HB- 88 ALA HA 4.50 (# 5200:20 Unique) &rst ixpk= 5200, iat= -1,1422, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 847, 848, &end # # 0 AMB 20-2:5201 88 ALA HA 3.50 (# 5201:20 Single Ambig) &rst ixpk= 5201, iat= -1,1422, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 179, 180, 181, 183, 184, 185,1440,1441, &end # # 79 MET HE 53 SER HA 6.00 (# 5202:20 Unique) &rst ixpk= 5202, iat= -1, 834, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1288,1289,1290, &end # # 54 TYR HB+ 53 SER HA 6.00 (# 5203:20 Unique) &rst ixpk= 5203, iat= -1, 834, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 847, 848, &end # # 88 ALA MB 53 SER HA 6.00 (# 5204:20 Unique) &rst ixpk= 5204, iat= -1, 834, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1424,1425,1426, &end # # 0 AMB 20-2:5205 54 TYR HA 6.00 (# 5205:20 Single Ambig) &rst ixpk= 5205, iat= -1, 845, r1= 0.00, r2= 1.80, r3= 7.85, r4= 8.60, igr1= 869, 874, 875, 874, 875, &end # # 0 AMB 20-2:5206 0 AMB 20-1:5206 3.50 (# 5206:20 Double Ambig) &rst ixpk= 5206, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.98, r4= 7.73, igr1= 748, 749, 750,1659,1660,1661,1137,1138,1139, igr2= 736,1690,1691,1108,1109,1108,1109, &end # # 27 ILE MG2 0 AMB 20-1:5207 3.50 (# 5207:20 Single Ambig) &rst ixpk= 5207, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 411, 412, 413, igr2= 193, 194, 193, 194, &end # # 69 PRO HG+ 36 LYS HE- 4.50 (# 5209:20 Unique) &rst ixpk= 5209, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1111,1112, igr2= 576, 577, &end # # 0 AMB 20-2:5210 109 LYS QE 3.50 (# 5210:20 Single Ambig) &rst ixpk= 5210, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1=1746,1747,1719,1720,1721, igr2=1752,1753, &end # # 0 AMB 20-2:5211 0 AMB 20-1:5211 2.70 (# 5211:20 Double Ambig) &rst ixpk= 5211, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.59, r4= 5.34, igr1=1031,1032,1037,1038, 570, 571, igr2=1040,1041, 576, 577, &end # # 109 LYS HG+ 109 LYS QE 3.50 (# 5212:20 Unique) &rst ixpk= 5212, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1746,1747, igr2=1752,1753, &end # # 0 AMB 20-2:5213 0 AMB 20-1:5213 3.50 (# 5213:20 Double Ambig) &rst ixpk= 5213, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.85, r4= 7.60, igr1=2150,2151,2152,1982,1983,1984,2064,2065,2401,2402, 2403,2405,2406,2407, igr2=2454,2455,2046,2047, &end # # 153 LYS HB- 153 LYS HE+ 3.50 (# 5214:20 Unique) &rst ixpk= 5214, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2432,2433, igr2=2441,2442, &end # # 0 AMB 20-2:5215 0 AMB 20-1:5215 3.50 (# 5215:20 Double Ambig) &rst ixpk= 5215, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.24, r4= 6.99, igr1= 871, 872,2804,2805,2806,2808,2809,2810, igr2= 877, 878,2612,2613, &end # # 0 AMB 20-2:5216 0 AMB 20-1:5216 3.50 (# 5216:20 Double Ambig) &rst ixpk= 5216, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2730,2731,2350,2351,2350,2351,2396,2765,2766, igr2=2722,2348, &end # # 0 AMB 20-2:5217 0 AMB 20-1:5217 3.50 (# 5217:20 Double Ambig) &rst ixpk= 5217, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2987,2724,2725,2350,2351,2396, igr2=2923,2722,2348, &end # # 165 ILE MD1 142 PHE HA 6.00 (# 5218:20 Unique) &rst ixpk= 5218, iat= -1,2249, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2634,2635,2636, &end # # 9 LEU MDY 45 PHE HA 6.00 (# 5219:20 Unique) &rst ixpk= 5219, iat= -1, 716, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1= 124, 125, 126, 128, 129, 130, &end # # 54 TYR HA 53 SER HA 4.50 (# 5220:20 Unique) &rst ixpk= 5220, iat= 845, 834, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 52 THR HA 53 SER HA 6.00 (# 5221:20 Unique) &rst ixpk= 5221, iat= 820, 834, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 52 THR HB 53 SER HA 6.00 (# 5222:20 Unique) &rst ixpk= 5222, iat= 822, 834, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 20-2:5223 53 SER HA 6.00 (# 5223:20 Single Ambig) &rst ixpk= 5223, iat= -1, 834, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1374,1375, 807, &end # # 97 PHE HE 9 LEU HA 6.00 (# 5224:20 Unique) &rst ixpk= 5224, iat= -1, 117, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1565,1569, &end # # 0 AMB 20-2:5225 155 ALA HA 6.00 (# 5225:20 Single Ambig) &rst ixpk= 5225, iat= -1,2472, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2092,2116, &end # # 0 AMB 20-2:5226 107 ALA HA 6.00 (# 5226:20 Single Ambig) &rst ixpk= 5226, iat= -1,1717, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 103, 66, &end # # 137 GLY HA- 116 ASP HA 6.00 (# 5227:20 Unique) &rst ixpk= 5227, iat= -1,1869, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2177,2178, &end # # 0 AMB 20-2:5228 155 ALA HA 6.00 (# 5228:20 Single Ambig) &rst ixpk= 5228, iat= -1,2472, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2094,2139, &end # # 186 ILE HB 188 GLY QA 6.00 (# 5230:20 Unique) &rst ixpk= 5230, iat=3003, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2=3035,3036, &end # # 179 LEU HN 179 LEU HB+ 3.50 (# 5231:20 Unique) &rst ixpk= 5231, iat=2863, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2867,2868, &end # # 179 LEU HN 0 AMB 20-1:5232 3.50 (# 5232:20 Single Ambig) &rst ixpk= 5232, iat=2863, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr2=2867,2868,2867,2868, &end # # 0 AMB 20-2:5233 0 AMB 20-1:5233 3.50 (# 5233:20 Double Ambig) &rst ixpk= 5233, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 82, 83,2054, igr2=1707,1708,2046,2047, &end # # 0 AMB 20-2:5234 0 AMB 20-1:5234 4.50 (# 5234:20 Double Ambig) &rst ixpk= 5234, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 82, 83,2054, igr2=1707,1708,2046,2047, &end # # 0 AMB 20-2:5235 0 AMB 20-1:5235 3.50 (# 5235:20 Double Ambig) &rst ixpk= 5235, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1484,1500,1886, igr2=1488,1891, &end # # 19 LEU MDX 15 GLY HA- 3.50 (# 5236:20 Unique) &rst ixpk= 5236, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 278, 279, 280, 282, 283, 284, igr2= 223, 224, &end # # 0 AMB 20-2:5237 0 AMB 20-1:5237 2.70 (# 5237:20 Double Ambig) &rst ixpk= 5237, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.59, r4= 5.34, igr1= 411, 412, 413,1771,1772,1773, 278, 279, 280, 282, 283, 284, igr2= 409,2077, &end # # 0 AMB 20-2:5238 0 AMB 20-1:5238 3.50 (# 5238:20 Double Ambig) &rst ixpk= 5238, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.24, r4= 6.99, igr1=1288,1289,1290,1279,2903,2904,2925,2926, igr2= 777, 778,2855,2856, &end # # 0 AMB 20-2:5239 183 ILE HG1- 2.70 (# 5239:20 Single Ambig) &rst ixpk= 5239, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.03, r4= 5.78, igr1=2956,2957,2958, 616, 617, 618, 620, 621, 622, 616, 617, 618, 620, 621, 622,2872,2873,2874,2876,2877, 2878, igr2=2953,2954, &end # # 9 LEU MDY 112 ILE HG1- 3.50 (# 5240:20 Unique) &rst ixpk= 5240, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 124, 125, 126, 128, 129, 130, igr2=1806,1807, &end # # 0 AMB 20-2:5241 0 AMB 20-1:5241 2.70 (# 5241:20 Double Ambig) &rst ixpk= 5241, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.15, r4= 5.90, igr1=2079,2080,2081,1809,1810,1811,2086,2087,2088,1771, 1772,1773, igr2=2083,2084,1806,1807, &end # # 82 LEU MDX 120 THR MG2 3.50 (# 5242:20 Unique) &rst ixpk= 5242, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1341,1342,1343,1345,1346,1347, igr2=1917,1918,1919, &end # # 82 LEU MDY 120 THR MG2 3.50 (# 5243:20 Unique) &rst ixpk= 5243, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1341,1342,1343,1345,1346,1347, igr2=1917,1918,1919, &end # # 0 AMB 20-2:5244 34 VAL MG1 3.50 (# 5244:20 Single Ambig) &rst ixpk= 5244, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 532, 614, igr2= 534, 535, 536, &end # # 163 VAL HB 163 VAL MG1 2.70 (# 5245:20 Preassigned) &rst ixpk= 5245, iat=2587, -1, r1= 0.00, r2= 1.80, r3= 3.24, r4= 3.99, igr2=2589,2590,2591, &end # # 0 AMB 20-2:5246 48 VAL MGY 4.50 (# 5246:20 Single Ambig) &rst ixpk= 5246, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1= 847, 848,1543, igr2= 760, 761, 762, 764, 765, 766, &end # # 0 AMB 20-2:5247 151 LEU MDY 4.50 (# 5247:20 Single Ambig) &rst ixpk= 5247, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.18, r4= 8.93, igr1=2177,2178,2353,2354,2353,2354, igr2=2401,2402,2403,2405,2406,2407, &end # # 115 THR MG2 113 ILE MG2 3.50 (# 5248:20 Unique) &rst ixpk= 5248, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1859,1860,1861, igr2=1821,1822,1823, &end # # 151 LEU MDY 165 ILE MD1 3.50 (# 5251:20 Unique) &rst ixpk= 5251, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2401,2402,2403,2405,2406,2407, igr2=2634,2635,2636, &end # # 0 AMB 20-2:5252 139 GLY HA- 4.50 (# 5252:20 Single Ambig) &rst ixpk= 5252, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=2184,2623,2177,2178, igr2=2203,2204, &end # # 101 LEU MDY 101 LEU HB3 3.50 (# 5253:20 Unique) &rst ixpk= 5253, iat= -1,1634, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1638,1639,1640,1642,1643,1644, &end # # 0 AMB 20-2:5254 0 AMB 20-1:5254 3.50 (# 5254:20 Double Ambig) &rst ixpk= 5254, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.67, r4= 7.42, igr1=1031,1032, 504, 505, 570, 571, 501, 502, igr2=1040,1041,1040,1041, 507, 508, &end # # 0 AMB 20-2:5256 158 PRO HB2 2.70 (# 5256:20 Single Ambig) &rst ixpk= 5256, iat= -1,2520, r1= 0.00, r2= 1.80, r3= 3.40, r4= 4.15, igr1=2517,2518,2517,2518, &end # # 0 AMB 20-2:5258 0 AMB 20-1:5258 3.50 (# 5258:20 Double Ambig) &rst ixpk= 5258, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.67, r4= 7.42, igr1=2370,2371,2855,2856, 77, 78, igr2=2305,2306,2928,2929, 51, 52,2606,2607, &end # # 163 VAL MG2 155 ALA MB 3.50 (# 5259:20 Unique) &rst ixpk= 5259, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2593,2594,2595, igr2=2474,2475,2476, &end # # 109 LYS HN 109 LYS QE 4.50 (# 5260:20 Unique) &rst ixpk= 5260, iat=1739, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1752,1753, &end # # 0 AMB 20-2:5261 0 AMB 20-1:5261 3.50 (# 5261:20 Double Ambig) &rst ixpk= 5261, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 82, 83, 383, igr2=1707,1708, 447, 448, 447, 448, &end # # 0 AMB 20-2:5262 131 ILE HB 4.50 (# 5262:20 Single Ambig) &rst ixpk= 5262, iat= -1,2058, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2073,2042, &end # # 143 GLN HN 143 GLN HG+ 4.50 (# 5264:20 Unique) &rst ixpk= 5264, iat=2267, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2274,2275, &end # # 143 GLN HN 143 GLN HG- 3.50 (# 5265:20 Unique) &rst ixpk= 5265, iat=2267, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2274,2275, &end # # 0 AMB 20-2:5266 35 MET HG- 4.50 (# 5266:20 Single Ambig) &rst ixpk= 5266, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.99, r4= 7.74, igr1= 160, 164, 162, 724, 728, 726, 927, igr2= 551, 552, &end # # 0 AMB 20-2:5267 35 MET HG- 4.50 (# 5267:20 Single Ambig) &rst ixpk= 5267, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 160, 164, 162, 726, igr2= 551, 552, &end # # 148 GLN HE2+ 148 GLN HB+ 4.50 (# 5268:20 Unique) &rst ixpk= 5268, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2358,2359, igr2=2350,2351, &end # # 0 AMB 20-2:5269 140 LYS HD- 3.50 (# 5269:20 Single Ambig) &rst ixpk= 5269, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1=2695,2699,2693,2701,2697, igr2=2218,2219, &end # # 91 TYR HD 92 VAL MG2 4.50 (# 5270:20 Unique) &rst ixpk= 5270, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1471,1480, igr2=1494,1495,1496, &end # # 0 AMB 20-2:5271 173 LYS QG 3.50 (# 5271:20 Single Ambig) &rst ixpk= 5271, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2761,2783, igr2=2768,2769, &end # # 0 AMB 20-2:5273 112 ILE MD1 6.00 (# 5273:20 Single Ambig) &rst ixpk= 5273, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.42, r4=10.17, igr1= 467, 158, 166, 465, 469, igr2=1809,1810,1811, &end # # 0 AMB 20-2:5274 62 ASP HB2 4.50 (# 5274:20 Single Ambig) &rst ixpk= 5274, iat= -1, 982, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1057, 915, 744, &end # # 134 TYR HA 162 PHE HB- 4.50 (# 5275:20 Unique) &rst ixpk= 5275, iat=2118, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2567,2568, &end # # 25 GLN HE2- 28 LEU HB- 4.50 (# 5276:20 Unique) &rst ixpk= 5276, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 378, 379, igr2= 428, 429, &end # # 0 AMB 20-2:5277 63 TYR HB- 4.50 (# 5277:20 Single Ambig) &rst ixpk= 5277, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 951, 952, 719,1075, igr2= 994, 995, &end # # 0 AMB 20-2:5278 63 TYR HB+ 4.50 (# 5278:20 Single Ambig) &rst ixpk= 5278, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1= 951, 952, 951, 952, 719, igr2= 994, 995, &end # # 0 AMB 20-2:5279 0 AMB 20-1:5279 4.50 (# 5279:20 Double Ambig) &rst ixpk= 5279, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.14, r4= 8.89, igr1=2889,2890,1905,1906,1907,2765,2766, igr2=2966,2967,1397,2818,2819, &end # # 49 GLN HN 57 GLU HG+ 4.50 (# 5280:20 Unique) &rst ixpk= 5280, iat= 770, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 907, 908, &end # # 0 AMB 20-2:5281 31 MET HB- 6.00 (# 5281:20 Single Ambig) &rst ixpk= 5281, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1= 426, 496, igr2= 479, 480, &end # # 0 AMB 20-2:5282 0 AMB 20-1:5282 3.50 (# 5282:20 Double Ambig) &rst ixpk= 5282, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2279,2280,1678, igr2=2274,2275, 704, 705, &end # # 161 GLU HN 158 PRO HB2 3.50 (# 5283:20 Unique) &rst ixpk= 5283, iat=2548,2520, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:5284 25 GLN HG- 4.50 (# 5284:20 Single Ambig) &rst ixpk= 5284, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 383, 405, igr2= 373, 374, &end # # 0 AMB 20-2:5286 31 MET HG- 6.00 (# 5286:20 Single Ambig) &rst ixpk= 5286, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1= 494, 455, 528, igr2= 482, 483, &end # # 179 LEU HN 178 GLU QB 3.50 (# 5288:20 Unique) &rst ixpk= 5288, iat=2863, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2852,2853, &end # # 0 AMB 20-2:5290 0 AMB 20-1:5290 3.50 (# 5290:20 Double Ambig) &rst ixpk= 5290, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1=2350,2351,2350,2351, igr2=2305,2306,2305,2306, &end # # 0 AMB 20-2:5291 0 AMB 20-1:5291 3.50 (# 5291:20 Double Ambig) &rst ixpk= 5291, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.27, r4= 8.02, igr1=2218,2219,2925,2926,2925,2926,2603,2604,2212,2213, igr2=2215,2216,2928,2929,2928,2929,2606,2607, &end # # 135 ILE HN 135 ILE MG2 3.50 (# 5293:20 Unique) &rst ixpk= 5293, iat=2137, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2143,2144,2145, &end # # 0 AMB 20-2:5294 79 MET HE 4.50 (# 5294:20 Single Ambig) &rst ixpk= 5294, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 787, 832, igr2=1288,1289,1290, &end # # 79 MET HN 79 MET HE 6.00 (# 5295:20 Unique) &rst ixpk= 5295, iat=1275, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=1288,1289,1290, &end # # 0 AMB 20-2:5296 114 ILE MD1 6.00 (# 5296:20 Single Ambig) &rst ixpk= 5296, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=2156,1853, igr2=1847,1848,1849, &end # # 134 TYR HD 112 ILE MD1 3.50 (# 5300:20 Unique) &rst ixpk= 5300, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2124,2133, igr2=1809,1810,1811, &end # # 164 LYS HA 165 ILE MD1 6.00 (# 5301:20 Unique) &rst ixpk= 5301, iat=2601, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=2634,2635,2636, &end # # 0 AMB 20-2:5302 13 PHE HA 6.00 (# 5302:20 Single Ambig) &rst ixpk= 5302, iat= -1, 191, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1= 797, 801, 799, &end # # 0 AMB 20-2:5304 116 ASP HA 4.50 (# 5304:20 Single Ambig) &rst ixpk= 5304, iat= -1,1869, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=2192,2193,2195,2196,2197, &end # # 48 VAL HN 47 ALA HA 3.50 (# 5306:20 Unique) &rst ixpk= 5306, iat= 754, 746, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 83 THR HN 0 AMB 20-1:5308 4.50 (# 5308:20 Single Ambig) &rst ixpk= 5308, iat=1351, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1367,1903, &end # # 136 ILE MG2 114 ILE HA 4.50 (# 5309:20 Unique) &rst ixpk= 5309, iat= -1,1836, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2162,2163,2164, &end # # 138 ILE MD1 114 ILE HA 6.00 (# 5310:20 Unique) &rst ixpk= 5310, iat= -1,1836, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2195,2196,2197, &end # # 124 ASN HD2+ 124 ASN HA 4.50 (# 5314:20 Unique) &rst ixpk= 5314, iat= -1,1957, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1964,1965, &end # # 120 THR HN 121 ASP HA 6.00 (# 5316:20 Unique) &rst ixpk= 5316, iat=1911,1927, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 20-2:5317 0 AMB 20-1:5317 4.50 (# 5317:20 Double Ambig) &rst ixpk= 5317, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2201, 978, 967, igr2=2642, 937, &end # # 138 ILE MG2 166 LEU HA 6.00 (# 5318:20 Unique) &rst ixpk= 5318, iat= -1,2642, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2188,2189,2190, &end # # 140 LYS QE 168 THR HA 4.50 (# 5319:20 Unique) &rst ixpk= 5319, iat= -1,2673, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2221,2222, &end # # 0 AMB 20-2:5324 168 THR HA 4.50 (# 5324:20 Single Ambig) &rst ixpk= 5324, iat= -1,2673, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2709,2710,2724,2725, &end # # 68 ASP QB 66 TRP HA 6.00 (# 5328:20 Unique) &rst ixpk= 5328, iat= -1,1051, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1099,1100, &end # # 67 LYS QB 66 TRP HA 4.50 (# 5329:20 Unique) &rst ixpk= 5329, iat= -1,1051, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1077,1078, &end # # 0 AMB 20-2:5330 66 TRP HA 4.50 (# 5330:20 Single Ambig) &rst ixpk= 5330, iat= -1,1051, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1031,1032,1083,1084, &end # # 0 AMB 20-2:5331 66 TRP HA 4.50 (# 5331:20 Single Ambig) &rst ixpk= 5331, iat= -1,1051, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=1031,1032,1150,1037,1038, &end # # 0 AMB 20-2:5332 66 TRP HA 4.50 (# 5332:20 Single Ambig) &rst ixpk= 5332, iat= -1,1051, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=1080,1081,1137,1138,1139, &end # # 65 LYS HG+ 66 TRP HA 4.50 (# 5333:20 Unique) &rst ixpk= 5333, iat= -1,1051, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1034,1035, &end # # 72 LEU MDY 66 TRP HA 4.50 (# 5334:20 Unique) &rst ixpk= 5334, iat= -1,1051, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1152,1153,1154,1156,1157,1158, &end # # 65 LYS HG- 66 TRP HA 4.50 (# 5335:20 Unique) &rst ixpk= 5335, iat= -1,1051, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1034,1035, &end # # 0 AMB 20-2:5338 66 TRP HA 6.00 (# 5338:20 Single Ambig) &rst ixpk= 5338, iat= -1,1051, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1066,1064, &end # # 0 AMB 20-2:5339 0 AMB 20-1:5339 3.50 (# 5339:20 Double Ambig) &rst ixpk= 5339, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.72, r4= 7.47, igr1=1262,1224,1693,1694,1603,1604,1618,1619,1618,1619, igr2=1238,1164,1667,1577,1631, &end # # 0 AMB 20-2:5343 184 TYR HA 4.50 (# 5343:20 Single Ambig) &rst ixpk= 5343, iat= -1,2964, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2989,2990,2991,2993,2994,2995,2989,2990,2991,2993, 2994,2995, &end # # 0 AMB 20-2:5345 0 AMB 20-1:5345 3.50 (# 5345:20 Double Ambig) &rst ixpk= 5345, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1669,1670, 611, 612, 614,1166, igr2=1667, 609,1164, &end # # 0 AMB 20-2:5347 0 AMB 20-1:5347 3.50 (# 5347:20 Double Ambig) &rst ixpk= 5347, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2795,2848, 383, igr2=2797, 321, &end # # 107 ALA HN 105 PRO HA 4.50 (# 5348:20 Unique) &rst ixpk= 5348, iat=1715,1699, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:5349 178 GLU HA 2.70 (# 5349:20 Single Ambig) &rst ixpk= 5349, iat= -1,2850, r1= 0.00, r2= 1.80, r3= 3.40, r4= 4.15, igr1=2852,2853,2855,2856, &end # # 186 ILE HB 183 ILE HA 4.50 (# 5350:20 Unique) &rst ixpk= 5350, iat=3003,2945, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:5351 183 ILE HA 4.50 (# 5351:20 Single Ambig) &rst ixpk= 5351, iat= -1,2945, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=3009,3010,2931,2932, &end # # 0 AMB 20-2:5352 78 HIS HA 4.50 (# 5352:20 Single Ambig) &rst ixpk= 5352, iat= -1,1260, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1294, 221, &end # # 108 THR HN 107 ALA HA 3.50 (# 5353:20 Unique) &rst ixpk= 5353, iat=1725,1717, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:5354 0 AMB 20-1:5354 4.50 (# 5354:20 Double Ambig) &rst ixpk= 5354, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2279,2280, 258, igr2=2269, 230, &end # # 187 GLU HN 186 ILE HA 3.50 (# 5355:20 Unique) &rst ixpk= 5355, iat=3018,3001, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:5356 0 AMB 20-1:5356 3.50 (# 5356:20 Double Ambig) &rst ixpk= 5356, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1=1313, 258, 300, 301, 269, igr2= 230, 260, &end # # 0 AMB 20-2:5358 155 ALA HA 4.50 (# 5358:20 Single Ambig) &rst ixpk= 5358, iat= -1,2472, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=2484,2485,2102,2103,2120, &end # # 65 LYS HN 65 LYS HA 3.50 (# 5361:20 Unique) &rst ixpk= 5361, iat=1027,1029, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 71 ALA HN 72 LEU HA 6.00 (# 5362:20 Unique) &rst ixpk= 5362, iat=1133,1145, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 20-2:5363 0 AMB 20-1:5363 3.50 (# 5363:20 Double Ambig) &rst ixpk= 5363, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 265,2188,2189,2190, igr2= 262, 263,2687, &end # # 0 AMB 20-2:5364 53 SER QB 6.00 (# 5364:20 Single Ambig) &rst ixpk= 5364, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1= 868, 847, 848, igr2= 836, 837, &end # # 170 GLU QB 169 PHE HB2 6.00 (# 5367:20 Unique) &rst ixpk= 5367, iat= -1,2689, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2709,2710, &end # # 66 TRP HB2 66 TRP HB3 2.70 (# 5368:20 Unique) &rst ixpk= 5368, iat=1053,1054, r1= 0.00, r2= 1.80, r3= 2.70, r4= 3.45, &end # # 0 AMB 20-2:5369 169 PHE HB2 4.50 (# 5369:20 Single Ambig) &rst ixpk= 5369, iat= -1,2689, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 393, 394, 390, 391, &end # # 0 AMB 20-2:5370 0 AMB 20-1:5370 3.50 (# 5370:20 Double Ambig) &rst ixpk= 5370, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2746,2747, 338, 339, igr2= 459, 460,2689, &end # # 0 AMB 20-2:5372 0 AMB 20-1:5372 3.50 (# 5372:20 Double Ambig) &rst ixpk= 5372, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2962, 947,1648, igr2=2966,2967, 951, 952, 951, 952, &end # # 0 AMB 20-2:5374 0 AMB 20-1:5374 3.50 (# 5374:20 Double Ambig) &rst ixpk= 5374, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 902, 917, igr2= 877, 878, 983, &end # # 0 AMB 20-2:5375 0 AMB 20-1:5375 4.50 (# 5375:20 Double Ambig) &rst ixpk= 5375, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1= 390, 391, 276, 292, 293, igr2=2690, 351, &end # # 40 ASN HD2+ 40 ASN QB 3.50 (# 5376:20 Unique) &rst ixpk= 5376, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 646, 647, igr2= 641, 642, &end # # 0 AMB 20-2:5377 0 AMB 20-1:5377 4.50 (# 5377:20 Double Ambig) &rst ixpk= 5377, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1= 415, 416, 278, 279, 280, 282, 283, 284, 431, igr2=2690, 351, &end # # 0 AMB 20-2:5378 0 AMB 20-1:5378 3.50 (# 5378:20 Double Ambig) &rst ixpk= 5378, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.54, r4= 8.29, igr1=2903,2904,2925,2926,1111,1112,1185,1186, 567, 568, igr2=2912,2913,2934,2935, 576, 577,1194,1195, 598, 599, &end # # 0 AMB 20-2:5379 0 AMB 20-1:5379 3.50 (# 5379:20 Double Ambig) &rst ixpk= 5379, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1=2925,2926, 504, 505, igr2=2934,2935, 576, 577, &end # # 0 AMB 20-2:5380 109 LYS QE 3.50 (# 5380:20 Single Ambig) &rst ixpk= 5380, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1563,1571,1565,1569, igr2=1752,1753, &end # # 97 PHE HD 109 LYS QE 3.50 (# 5381:20 Unique) &rst ixpk= 5381, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1563,1571, igr2=1752,1753, &end # # 0 AMB 20-2:5382 0 AMB 20-1:5382 3.50 (# 5382:20 Double Ambig) &rst ixpk= 5382, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1=2279,2280, 199, 203, igr2=2274,2275, 907, 908, &end # # 0 AMB 20-2:5383 8 ASP HB2 3.50 (# 5383:20 Single Ambig) &rst ixpk= 5383, iat= -1, 107, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1565,1569,1563,1571, &end # # 0 AMB 20-2:5384 0 AMB 20-1:5384 4.50 (# 5384:20 Double Ambig) &rst ixpk= 5384, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.07, r4= 7.82, igr1=1567, 463, 471, 544, 475, igr2= 107, 520, 521, &end # # 105 PRO HA 105 PRO HB3 3.50 (# 5385:20 Unique) &rst ixpk= 5385, iat=1699,1697, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:5386 118 GLU HB3 3.50 (# 5386:20 Single Ambig) &rst ixpk= 5386, iat= -1,1891, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1888,2382, &end # # 105 PRO HA 105 PRO HB3 3.50 (# 5387:20 Unique) &rst ixpk= 5387, iat=1699,1697, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:5388 112 ILE HB 6.00 (# 5388:20 Single Ambig) &rst ixpk= 5388, iat= -1,1800, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 170,1777, &end # # 95 GLU QG 95 GLU HB2 3.50 (# 5391:20 Unique) &rst ixpk= 5391, iat= -1,1528, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1531,1532, &end # # 0 AMB 20-2:5392 0 AMB 20-1:5392 3.50 (# 5392:20 Double Ambig) &rst ixpk= 5392, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.72, r4= 7.47, igr1=2894,2895, 354, 362,2124,2133,2824,2828, 269,2826, igr2=2886,2887, 276,2166,2167, &end # # 99 GLU HA 103 ALA MB 3.50 (# 5394:20 Unique) &rst ixpk= 5394, iat=1601, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1659,1660,1661, &end # # 92 VAL HA 92 VAL MG2 3.50 (# 5395:20 Unique) &rst ixpk= 5395, iat=1486, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1494,1495,1496, &end # # 0 AMB 20-2:5397 56 THR MG2 3.50 (# 5397:20 Single Ambig) &rst ixpk= 5397, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 935, 754, igr2= 892, 893, 894, &end # # 68 ASP QB 71 ALA MB 3.50 (# 5398:20 Unique) &rst ixpk= 5398, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1099,1100, igr2=1137,1138,1139, &end # # 0 AMB 20-2:5400 0 AMB 20-1:5400 3.50 (# 5400:20 Double Ambig) &rst ixpk= 5400, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.67, r4= 7.42, igr1= 174,1494,1495,1496, igr2=1786,1787,1788,1790,1791,1792,1786,1787,1788,1790, 1791,1792, &end # # 129 LYS HN 125 ILE MD1 4.50 (# 5402:20 Unique) &rst ixpk= 5402, iat=2020, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1982,1983,1984, &end # # 0 AMB 20-2:5403 0 AMB 20-1:5403 3.50 (# 5403:20 Double Ambig) &rst ixpk= 5403, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1761, 832, igr2=1771,1772,1773,1322,1323,1324,1326,1327,1328, &end # # 0 AMB 20-2:5404 0 AMB 20-1:5404 3.50 (# 5404:20 Double Ambig) &rst ixpk= 5404, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1=2460,2464,2458,2466,2255,2263, 795, 803,2462, igr2=2401,2402,2403,2405,2406,2407,1424,1425,1426, &end # # 0 AMB 20-2:5405 0 AMB 20-1:5405 4.50 (# 5405:20 Double Ambig) &rst ixpk= 5405, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.75, r4= 9.50, igr1=2460,2464,2462,2424,1471,1480, igr2=2401,2402,2403,2405,2406,2407,1424,1425,1426, &end # # 27 ILE HA 27 ILE MG2 3.50 (# 5406:20 Preassigned) &rst ixpk= 5406, iat= 407, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 411, 412, 413, &end # # 0 AMB 20-2:5407 0 AMB 20-1:5407 3.50 (# 5407:20 Double Ambig) &rst ixpk= 5407, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=2724,2725, 428, 429,2947, igr2=2649,2650,2651,2653,2654,2655, 433, 434, 435, 437, 438, 439, 616, 617, 618, 620, 621, 622, &end # # 0 AMB 20-2:5408 113 ILE MD1 4.50 (# 5408:20 Single Ambig) &rst ixpk= 5408, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1=2137,1796,1834, igr2=1828,1829,1830, &end # # 0 AMB 20-2:5409 166 LEU MDX 4.50 (# 5409:20 Single Ambig) &rst ixpk= 5409, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2158,2184, igr2=2649,2650,2651,2653,2654,2655, &end # # 0 AMB 20-2:5411 28 LEU MDX 3.50 (# 5411:20 Single Ambig) &rst ixpk= 5411, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 201, 356, 360, 197, 205, 358, igr2= 433, 434, 435, 437, 438, 439, &end # # 0 AMB 20-2:5412 28 LEU MDX 4.50 (# 5412:20 Single Ambig) &rst ixpk= 5412, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.39, r4= 9.14, igr1= 199, 203, 201, 197, 205, 354, 362, igr2= 433, 434, 435, 437, 438, 439, &end # # 0 AMB 20-2:5413 7 VAL MG2 4.50 (# 5413:20 Single Ambig) &rst ixpk= 5413, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 73,1725, igr2= 97, 98, 99, &end # # 97 PHE HZ 10 VAL MG2 3.50 (# 5414:20 Unique) &rst ixpk= 5414, iat=1567, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 144, 145, 146, &end # # 0 AMB 20-2:5415 10 VAL MG2 3.50 (# 5415:20 Single Ambig) &rst ixpk= 5415, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1565,1569,1563,1571, igr2= 144, 145, 146, &end # # 0 AMB 20-2:5417 10 VAL MG2 4.50 (# 5417:20 Single Ambig) &rst ixpk= 5417, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1=1565,1569,1555, igr2= 144, 145, 146, &end # # 0 AMB 20-2:5418 0 AMB 20-1:5418 3.50 (# 5418:20 Double Ambig) &rst ixpk= 5418, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.06, r4= 6.81, igr1= 959, 300, 301, igr2= 144, 145, 146,1303,1304,1305,1307,1308,1309, &end # # 45 PHE HA 10 VAL MG2 6.00 (# 5420:20 Unique) &rst ixpk= 5420, iat= 716, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2= 144, 145, 146, &end # # 0 AMB 20-2:5421 10 VAL MG2 3.50 (# 5421:20 Single Ambig) &rst ixpk= 5421, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 117,1779, igr2= 144, 145, 146, &end # # 0 AMB 20-2:5422 46 ALA MB 4.50 (# 5422:20 Single Ambig) &rst ixpk= 5422, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.07, r4= 7.82, igr1= 957, 961, 959, 923, 931, igr2= 738, 739, 740, &end # # 66 TRP HA 72 LEU MDX 6.00 (# 5424:20 Unique) &rst ixpk= 5424, iat=1051, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr2=1152,1153,1154,1156,1157,1158, &end # # 11 PHE HD 9 LEU MDY 3.50 (# 5425:20 Unique) &rst ixpk= 5425, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 158, 166, igr2= 124, 125, 126, 128, 129, 130, &end # # 45 PHE HE 9 LEU MDY 3.50 (# 5427:20 Unique) &rst ixpk= 5427, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 724, 728, igr2= 124, 125, 126, 128, 129, 130, &end # # 0 AMB 20-2:5429 28 LEU MDY 3.50 (# 5429:20 Single Ambig) &rst ixpk= 5429, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 409,1224, igr2= 433, 434, 435, 437, 438, 439, &end # # 0 AMB 20-2:5430 28 LEU MDY 3.50 (# 5430:20 Single Ambig) &rst ixpk= 5430, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 488, 489, 490, 479, 480, igr2= 433, 434, 435, 437, 438, 439, &end # # 0 AMB 20-2:5431 151 LEU MDX 3.50 (# 5431:20 Single Ambig) &rst ixpk= 5431, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=2396,2350,2351,2350,2351, igr2=2401,2402,2403,2405,2406,2407, &end # # 137 GLY HN 151 LEU MDX 4.50 (# 5432:20 Unique) &rst ixpk= 5432, iat=2175, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=2401,2402,2403,2405,2406,2407, &end # # 0 AMB 20-2:5435 172 LEU MDY 3.50 (# 5435:20 Single Ambig) &rst ixpk= 5435, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=2693,2701, 463, 471, igr2=2751,2752,2753,2755,2756,2757, &end # # 139 GLY HN 138 ILE MG2 3.50 (# 5436:20 Unique) &rst ixpk= 5436, iat=2201, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2188,2189,2190, &end # # 115 THR HN 115 THR HA 6.00 (# 5438:20 Unique) &rst ixpk= 5438, iat=1853,1855, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 20-2:5439 0 AMB 20-1:5439 3.50 (# 5439:20 Double Ambig) &rst ixpk= 5439, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1719,1720,1721,2143,2144,2145, igr2=1717,2472, &end # # 0 AMB 20-2:5440 0 AMB 20-1:5440 3.50 (# 5440:20 Double Ambig) &rst ixpk= 5440, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1= 300, 301,2279,2280, igr2= 295, 296,2274,2275, &end # # 86 PHE HD 119 ALA MB 3.50 (# 5441:20 Unique) &rst ixpk= 5441, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1401,1409, igr2=1905,1906,1907, &end # # 0 AMB 20-2:5444 0 AMB 20-1:5444 4.50 (# 5444:20 Double Ambig) &rst ixpk= 5444, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.75, r4= 9.50, igr1=2659,2640,2814, igr2=2649,2650,2651,2653,2654,2655,2872,2873,2874,2876, 2877,2878,2872,2873,2874,2876,2877,2878, &end # # 50 PHE HN 12 LEU MDY 4.50 (# 5445:20 Unique) &rst ixpk= 5445, iat= 787, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 179, 180, 181, 183, 184, 185, &end # # 97 PHE HZ 10 VAL MG1 6.00 (# 5446:20 Unique) &rst ixpk= 5446, iat=1567, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2= 140, 141, 142, &end # # 0 AMB 20-2:5447 0 AMB 20-1:5447 3.50 (# 5447:20 Double Ambig) &rst ixpk= 5447, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 726, 356, 360,2671, 358, igr2= 616, 617, 618, 620, 621, 622, 433, 434, 435, 437, 438, 439,2649,2650,2651,2653,2654,2655, &end # # 0 AMB 20-2:5448 9 LEU MDY 3.50 (# 5448:20 Single Ambig) &rst ixpk= 5448, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1806,1807, 120, igr2= 124, 125, 126, 128, 129, 130, &end # # 112 ILE MD1 9 LEU MDY 3.50 (# 5449:20 Unique) &rst ixpk= 5449, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1809,1810,1811, igr2= 124, 125, 126, 128, 129, 130, &end # # 163 VAL HB 151 LEU MDX 6.00 (# 5450:20 Unique) &rst ixpk= 5450, iat=2587, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr2=2401,2402,2403,2405,2406,2407, &end # # 25 GLN HE2+ 25 GLN HA 4.50 (# 5451:20 Unique) &rst ixpk= 5451, iat= -1, 368, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 378, 379, &end # # 0 AMB 20-2:5452 62 ASP HA 4.50 (# 5452:20 Single Ambig) &rst ixpk= 5452, iat= -1, 980, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1011, 967, &end # # 66 TRP HN 62 ASP HA 4.50 (# 5453:20 Unique) &rst ixpk= 5453, iat=1049, 980, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:5456 27 ILE HA 6.00 (# 5456:20 Single Ambig) &rst ixpk= 5456, iat= -1, 407, r1= 0.00, r2= 1.80, r3= 7.85, r4= 8.60, igr1= 463, 471,2693,2701, 475, &end # # 0 AMB 20-2:5457 0 AMB 20-1:5457 4.50 (# 5457:20 Double Ambig) &rst ixpk= 5457, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=2943,2962, 494, 455, igr2=2884, 426, &end # # 36 LYS HN 32 LYS HA 6.00 (# 5458:20 Unique) &rst ixpk= 5458, iat= 563, 496, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 38 LEU HN 34 VAL HA 6.00 (# 5459:20 Unique) &rst ixpk= 5459, iat= 607, 530, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 20-2:5461 86 PHE HA 6.00 (# 5461:20 Single Ambig) &rst ixpk= 5461, iat= -1,1395, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1458,1459,1937, &end # # 90 ASN HN 86 PHE HA 6.00 (# 5462:20 Unique) &rst ixpk= 5462, iat=1449,1395, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 20-2:5463 89 ILE HA 4.50 (# 5463:20 Single Ambig) &rst ixpk= 5463, iat= -1,1432, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1484,1500,1463, &end # # 0 AMB 20-2:5464 0 AMB 20-1:5464 4.50 (# 5464:20 Double Ambig) &rst ixpk= 5464, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=2548,2583,2346,2378, igr2=2539,2322, &end # # 111 LEU HG 111 LEU HB2 3.50 (# 5465:20 Unique) &rst ixpk= 5465, iat=1784,1781, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:5466 111 LEU HB2 4.50 (# 5466:20 Single Ambig) &rst ixpk= 5466, iat= -1,1781, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2058,1440,1441,1765,1806,1807, &end # # 0 AMB 20-2:5467 111 LEU HB3 3.50 (# 5467:20 Single Ambig) &rst ixpk= 5467, iat= -1,1782, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1784,2058, &end # # 0 AMB 20-2:5468 111 LEU HB3 4.50 (# 5468:20 Single Ambig) &rst ixpk= 5468, iat= -1,1782, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=2058,1440,1441,2096,1806,1807,2083,2084, &end # # 162 PHE HN 162 PHE HA 4.50 (# 5469:20 Unique) &rst ixpk= 5469, iat=2563,2565, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:5470 0 AMB 20-1:5470 4.50 (# 5470:20 Double Ambig) &rst ixpk= 5470, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.07, r4= 7.82, igr1=2983,1027,2378, igr2=2945, 971, 972,2339,2340, &end # # 144 THR HN 143 GLN HG+ 6.00 (# 5471:20 Unique) &rst ixpk= 5471, iat=2284, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2=2274,2275, &end # # 144 THR HN 143 GLN HG- 4.50 (# 5473:20 Unique) &rst ixpk= 5473, iat=2284, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2274,2275, &end # # 0 AMB 20-2:5474 0 AMB 20-1:5474 3.50 (# 5474:20 Double Ambig) &rst ixpk= 5474, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=2335,2358,2359,3033,2999, igr2=2327,2328,2353,2354,3025,3026, &end # # 0 AMB 20-2:5475 0 AMB 20-1:5475 4.50 (# 5475:20 Double Ambig) &rst ixpk= 5475, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1=2335,2358,2359,3033, igr2=2327,2328,2353,2354,3025,3026, &end # # 0 AMB 20-2:5476 0 AMB 20-1:5476 6.00 (# 5476:20 Double Ambig) &rst ixpk= 5476, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.49, r4= 9.24, igr1=1073, 443, igr2=1099,1100, 507, 508, &end # # 179 LEU HN 182 LYS QE 6.00 (# 5479:20 Unique) &rst ixpk= 5479, iat=2863, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2=2934,2935, &end # # 37 LYS HN 37 LYS QE 4.50 (# 5480:20 Unique) &rst ixpk= 5480, iat= 585, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 598, 599, &end # # 123 GLY HN 124 ASN HB+ 6.00 (# 5481:20 Unique) &rst ixpk= 5481, iat=1948, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2=1959,1960, &end # # 0 AMB 20-2:5485 66 TRP HB3 4.50 (# 5485:20 Single Ambig) &rst ixpk= 5485, iat= -1,1054, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1068,1143, &end # # 66 TRP HD1 66 TRP HB3 4.50 (# 5486:20 Unique) &rst ixpk= 5486, iat=1057,1054, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:5487 66 TRP HB3 4.50 (# 5487:20 Single Ambig) &rst ixpk= 5487, iat= -1,1054, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1068,1143, &end # # 66 TRP HD1 66 TRP HB2 6.00 (# 5488:20 Unique) &rst ixpk= 5488, iat=1057,1053, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 20-2:5490 113 ILE MG2 3.50 (# 5490:20 Single Ambig) &rst ixpk= 5490, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1825,1826,1819, igr2=1821,1822,1823, &end # # 0 AMB 20-2:5491 113 ILE MG2 3.50 (# 5491:20 Single Ambig) &rst ixpk= 5491, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2147,2148, 177, igr2=1821,1822,1823, &end # # 0 AMB 20-2:5492 113 ILE MG2 3.50 (# 5492:20 Single Ambig) &rst ixpk= 5492, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1825,1826,2141, igr2=1821,1822,1823, &end # # 76 VAL MG1 76 VAL HA 3.50 (# 5496:20 Preassigned) &rst ixpk= 5496, iat= -1,1222, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1226,1227,1228, &end # # 161 GLU HA 161 GLU HB3 3.50 (# 5500:20 Unique) &rst ixpk= 5500, iat=2550,2553, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 161 GLU HA 161 GLU HB2 3.50 (# 5502:20 Unique) &rst ixpk= 5502, iat=2550,2552, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 169 PHE HB2 168 THR HB 6.00 (# 5505:20 Unique) &rst ixpk= 5505, iat=2689,2675, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 119 ALA MB 83 THR HB 6.00 (# 5509:20 Unique) &rst ixpk= 5509, iat= -1,1355, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1905,1906,1907, &end # # 8 ASP HN 108 THR HB 6.00 (# 5511:20 Unique) &rst ixpk= 5511, iat= 103,1729, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 20-2:5512 85 THR HB 6.00 (# 5512:20 Single Ambig) &rst ixpk= 5512, iat= -1,1383, r1= 0.00, r2= 1.80, r3= 8.30, r4= 9.05, igr1=2458,2466,2460,2464,2462, 795, 803, &end # # 0 AMB 20-2:5513 85 THR HB 6.00 (# 5513:20 Single Ambig) &rst ixpk= 5513, iat= -1,1383, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1=2460,2464,2462,1948, &end # # 28 LEU MDY 76 VAL HA 6.00 (# 5514:20 Unique) &rst ixpk= 5514, iat= -1,1222, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1= 433, 434, 435, 437, 438, 439, &end # # 64 VAL HA 67 LYS QE 3.50 (# 5515:20 Unique) &rst ixpk= 5515, iat=1013, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1086,1087, &end # # 0 AMB 20-2:5516 0 AMB 20-1:5516 4.50 (# 5516:20 Double Ambig) &rst ixpk= 5516, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 639, 902, igr2=1086,1087, 877, 878, &end # # 0 AMB 20-2:5517 0 AMB 20-1:5517 2.70 (# 5517:20 Double Ambig) &rst ixpk= 5517, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.43, r4= 6.18, igr1=2432,2433, 869,1083,1084,2438,2439, 874, 875,1246, 1247, igr2=2441,2442, 877, 878,1086,1087, &end # # 0 AMB 20-2:5519 0 AMB 20-1:5519 3.50 (# 5519:20 Double Ambig) &rst ixpk= 5519, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 312, 370, 371, 370, 371, igr2= 323, 324, 447, 448, 447, 448, &end # # 34 VAL MG2 176 PHE HB+ 4.50 (# 5522:20 Unique) &rst ixpk= 5522, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 538, 539, 540, igr2=2818,2819, &end # # 34 VAL MG2 176 PHE HB- 4.50 (# 5523:20 Unique) &rst ixpk= 5523, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 538, 539, 540, igr2=2818,2819, &end # # 161 GLU HB2 161 GLU QG 2.70 (# 5525:20 Unique) &rst ixpk= 5525, iat=2552, -1, r1= 0.00, r2= 1.80, r3= 3.03, r4= 3.78, igr2=2555,2556, &end # # 0 AMB 20-2:5526 25 GLN HG- 2.70 (# 5526:20 Single Ambig) &rst ixpk= 5526, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.82, r4= 4.57, igr1= 370, 371, 370, 371, igr2= 373, 374, &end # # 0 AMB 20-2:5529 25 GLN HG+ 2.70 (# 5529:20 Single Ambig) &rst ixpk= 5529, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.82, r4= 4.57, igr1= 370, 371, 370, 371, igr2= 373, 374, &end # # 118 GLU HG+ 118 GLU HB2 3.50 (# 5531:20 Unique) &rst ixpk= 5531, iat= -1,1890, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1893,1894, &end # # 0 AMB 20-2:5533 0 AMB 20-1:5533 3.50 (# 5533:20 Double Ambig) &rst ixpk= 5533, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 321, 315, igr2= 370, 371, 309, 310, &end # # 0 AMB 20-2:5534 186 ILE HG1+ 3.50 (# 5534:20 Single Ambig) &rst ixpk= 5534, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=3001,2923, igr2=3009,3010, &end # # 183 ILE HA 186 ILE HG1+ 3.50 (# 5535:20 Unique) &rst ixpk= 5535, iat=2945, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=3009,3010, &end # # 172 LEU HA 175 LEU MDX 4.50 (# 5537:20 Unique) &rst ixpk= 5537, iat=2744, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=2804,2805,2806,2808,2809,2810, &end # # 172 LEU HG 175 LEU MDX 6.00 (# 5538:20 Unique) &rst ixpk= 5538, iat=2749, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr2=2804,2805,2806,2808,2809,2810, &end # # 128 ALA MB 131 ILE HG1- 4.50 (# 5539:20 Unique) &rst ixpk= 5539, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2014,2015,2016, igr2=2064,2065, &end # # 0 AMB 20-2:5540 175 LEU MDX 6.00 (# 5540:20 Single Ambig) &rst ixpk= 5540, iat= -1, -1, r1= 0.00, r2= 1.80, r3=10.90, r4=11.65, igr1=2606,2607,2870,2644,2645,2647, igr2=2804,2805,2806,2808,2809,2810, &end # # 0 AMB 20-2:5541 175 LEU MDX 6.00 (# 5541:20 Single Ambig) &rst ixpk= 5541, iat= -1, -1, r1= 0.00, r2= 1.80, r3=11.19, r4=11.94, igr1=2606,2607,2606,2607,2644,2645,2647, igr2=2804,2805,2806,2808,2809,2810, &end # # 101 LEU HG 101 LEU MDX 3.50 (# 5542:20 Unique) &rst ixpk= 5542, iat=1636, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1638,1639,1640,1642,1643,1644, &end # # 0 AMB 20-2:5543 0 AMB 20-1:5543 3.50 (# 5543:20 Double Ambig) &rst ixpk= 5543, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1825,1826, 138,1318,1782, igr2=1786,1787,1788,1790,1791,1792,1786,1787,1788,1790, 1791,1792,1322,1323,1324,1326,1327,1328, &end # # 0 AMB 20-2:5544 0 AMB 20-1:5544 3.50 (# 5544:20 Double Ambig) &rst ixpk= 5544, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.98, r4= 8.73, igr1=1825,1826, 138,2160,1318,1782,1280, igr2=1786,1787,1788,1790,1791,1792,1786,1787,1788,1790, 1791,1792,2166,2167,1322,1323,1324,1326,1327,1328, &end # # 0 AMB 20-2:5547 0 AMB 20-1:5547 3.50 (# 5547:20 Double Ambig) &rst ixpk= 5547, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.10, r4= 6.85, igr1=1504,1505,1506,2606,2607,1746,1747, igr2=2064,2065,2166,2167, &end # # 0 AMB 20-2:5551 172 LEU MDX 3.50 (# 5551:20 Single Ambig) &rst ixpk= 5551, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=2693,2701, 463, 471, igr2=2751,2752,2753,2755,2756,2757, &end # # 0 AMB 20-2:5552 172 LEU MDX 3.50 (# 5552:20 Single Ambig) &rst ixpk= 5552, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=2693,2701, 463, 471, igr2=2751,2752,2753,2755,2756,2757, &end # # 0 AMB 20-2:5553 172 LEU MDX 3.50 (# 5553:20 Single Ambig) &rst ixpk= 5553, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2742,2761, igr2=2751,2752,2753,2755,2756,2757, &end # # 0 AMB 20-2:5554 172 LEU MDX 3.50 (# 5554:20 Single Ambig) &rst ixpk= 5554, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 405,2761, igr2=2751,2752,2753,2755,2756,2757, &end # # 30 PHE HN 172 LEU MDX 4.50 (# 5555:20 Unique) &rst ixpk= 5555, iat= 455, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=2751,2752,2753,2755,2756,2757, &end # # 0 AMB 20-2:5557 28 LEU MDX 3.50 (# 5557:20 Single Ambig) &rst ixpk= 5557, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1= 431,1230,1231,1232, igr2= 433, 434, 435, 437, 438, 439, &end # # 0 AMB 20-2:5559 28 LEU MDX 3.50 (# 5559:20 Single Ambig) &rst ixpk= 5559, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1= 431,1230,1231,1232, igr2= 433, 434, 435, 437, 438, 439, &end # # 12 LEU HB3 12 LEU MDY 3.50 (# 5560:20 Unique) &rst ixpk= 5560, iat= 175, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 179, 180, 181, 183, 184, 185, &end # # 0 AMB 20-2:5561 166 LEU MDY 3.50 (# 5561:20 Single Ambig) &rst ixpk= 5561, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.53, r4= 7.28, igr1=2603,2604,2603,2604,2724,2725,2800, igr2=2649,2650,2651,2653,2654,2655, &end # # 0 AMB 20-2:5562 47 ALA MB 3.50 (# 5562:20 Single Ambig) &rst ixpk= 5562, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 905, 482, 483, 718, igr2= 748, 749, 750, &end # # 57 GLU HG- 47 ALA MB 3.50 (# 5563:20 Unique) &rst ixpk= 5563, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 907, 908, igr2= 748, 749, 750, &end # # 153 LYS HE+ 153 LYS HG+ 4.50 (# 5565:20 Unique) &rst ixpk= 5565, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2441,2442, igr2=2435,2436, &end # # 153 LYS HE- 153 LYS HG+ 4.50 (# 5566:20 Unique) &rst ixpk= 5566, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2441,2442, igr2=2435,2436, &end # # 0 AMB 20-2:5567 0 AMB 20-1:5567 3.50 (# 5567:20 Double Ambig) &rst ixpk= 5567, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1= 758,1633, igr2= 760, 761, 762, 764, 765, 766,1638,1639,1640,1642, 1643,1644, &end # # 100 GLU QG 101 LEU MDY 3.50 (# 5568:20 Unique) &rst ixpk= 5568, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1621,1622, igr2=1638,1639,1640,1642,1643,1644, &end # # 101 LEU HB3 101 LEU MDY 3.50 (# 5569:20 Unique) &rst ixpk= 5569, iat=1634, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1638,1639,1640,1642,1643,1644, &end # # 59 ASP HB- 101 LEU MDY 3.50 (# 5571:20 Unique) &rst ixpk= 5571, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 939, 940, igr2=1638,1639,1640,1642,1643,1644, &end # # 0 AMB 20-2:5575 101 LEU MDY 3.50 (# 5575:20 Single Ambig) &rst ixpk= 5575, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=1585,1586, 939, 940, igr2=1638,1639,1640,1642,1643,1644, &end # # 0 AMB 20-2:5576 92 VAL MG1 3.50 (# 5576:20 Single Ambig) &rst ixpk= 5576, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 138,1782, igr2=1490,1491,1492, &end # # 25 GLN HA 28 LEU MDX 3.50 (# 5577:20 Unique) &rst ixpk= 5577, iat= 368, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 433, 434, 435, 437, 438, 439, &end # # 12 LEU HA 92 VAL MG2 4.50 (# 5578:20 Unique) &rst ixpk= 5578, iat= 172, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1494,1495,1496, &end # # 0 AMB 20-2:5580 175 LEU MDY 4.50 (# 5580:20 Single Ambig) &rst ixpk= 5580, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1= 465, 469, 467, igr2=2804,2805,2806,2808,2809,2810, &end # # 0 AMB 20-2:5581 166 LEU MDY 3.50 (# 5581:20 Single Ambig) &rst ixpk= 5581, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2671,2720, igr2=2649,2650,2651,2653,2654,2655, &end # # 0 AMB 20-2:5582 9 LEU MDY 3.50 (# 5582:20 Single Ambig) &rst ixpk= 5582, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 724, 728, 162, 160, 164, igr2= 124, 125, 126, 128, 129, 130, &end # # 0 AMB 20-2:5586 175 LEU MDY 2.70 (# 5586:20 Single Ambig) &rst ixpk= 5586, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.25, r4= 6.00, igr1=2649,2650,2651,2653,2654,2655,2162,2163,2164, igr2=2804,2805,2806,2808,2809,2810, &end # # 46 ALA MB 47 ALA MB 4.50 (# 5588:20 Unique) &rst ixpk= 5588, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1= 738, 739, 740, igr2= 748, 749, 750, &end # # 129 LYS QE 129 LYS QG 3.50 (# 5589:20 Preassigned) &rst ixpk= 5589, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2033,2034, igr2=2027,2028, &end # # 149 GLU HG+ 145 LYS HG- 3.50 (# 5591:20 Unique) &rst ixpk= 5591, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2370,2371, igr2=2305,2306, &end # # 0 AMB 20-2:5592 0 AMB 20-1:5592 3.50 (# 5592:20 Double Ambig) &rst ixpk= 5592, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.27, r4= 8.02, igr1= 57, 58,2612,2613,2311,2312,1249,1250, 877, 878, igr2= 51, 52,2606,2607,2305,2306,1243,1244, &end # # 45 PHE HD 9 LEU MDY 4.50 (# 5594:20 Unique) &rst ixpk= 5594, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 722, 730, igr2= 124, 125, 126, 128, 129, 130, &end # # 68 ASP HN 72 LEU MDY 4.50 (# 5596:20 Unique) &rst ixpk= 5596, iat=1095, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1152,1153,1154,1156,1157,1158, &end # # 128 ALA HA 93 ALA MB 3.50 (# 5599:20 Unique) &rst ixpk= 5599, iat=2012, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1504,1505,1506, &end # # 128 ALA HA 93 ALA MB 3.50 (# 5600:20 Unique) &rst ixpk= 5600, iat=2012, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1504,1505,1506, &end # # 147 SER HN 144 THR HB 6.00 (# 5602:20 Unique) &rst ixpk= 5602, iat=2335,2288, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 20-2:5604 108 THR HA 4.50 (# 5604:20 Single Ambig) &rst ixpk= 5604, iat= -1,1727, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1771,1772,1773,2086,2087,2088,1749,1750, &end # # 0 AMB 20-2:5605 61 SER HB- 4.50 (# 5605:20 Single Ambig) &rst ixpk= 5605, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 951, 952, 951, 952, 939, 940, igr2= 971, 972, &end # # 0 AMB 20-2:5607 61 SER HB- 6.00 (# 5607:20 Single Ambig) &rst ixpk= 5607, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.81, r4= 9.56, igr1=1021,1022,1023,1037,1038, igr2= 971, 972, &end # # 64 VAL MG1 61 SER HB- 4.50 (# 5608:20 Unique) &rst ixpk= 5608, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1017,1018,1019, igr2= 971, 972, &end # # 0 AMB 20-2:5609 51 SER HB- 4.50 (# 5609:20 Single Ambig) &rst ixpk= 5609, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1279,1280, igr2= 811, 812, &end # # 133 ARG HN 0 AMB 20-1:5610 6.00 (# 5610:20 Single Ambig) &rst ixpk= 5610, iat=2092, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=2484,2485,2482, &end # # 0 AMB 20-2:5613 20 GLN HA 3.50 (# 5613:20 Single Ambig) &rst ixpk= 5613, iat= -1, 290, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 300, 301, 331, &end # # 0 AMB 20-2:5615 20 GLN HA 3.50 (# 5615:20 Single Ambig) &rst ixpk= 5615, iat= -1, 290, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 300, 301, 331, &end # # 106 ASP HN 105 PRO HD+ 4.50 (# 5616:20 Unique) &rst ixpk= 5616, iat=1703, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1690,1691, &end # # 0 AMB 20-2:5618 0 AMB 20-1:5618 3.50 (# 5618:20 Double Ambig) &rst ixpk= 5618, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1463,3018, igr2=1415,1416,3035,3036, &end # # 66 TRP HN 64 VAL HA 6.00 (# 5619:20 Unique) &rst ixpk= 5619, iat=1049,1013, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 153 LYS HG- 150 THR HA 3.50 (# 5620:20 Unique) &rst ixpk= 5620, iat= -1,2380, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2435,2436, &end # # 111 LEU HN 131 ILE HA 6.00 (# 5621:20 Unique) &rst ixpk= 5621, iat=1777,2056, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 20-2:5624 164 LYS HA 3.50 (# 5624:20 Single Ambig) &rst ixpk= 5624, iat= -1,2601, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2606,2607,2606,2607, &end # # 47 ALA HA 10 VAL HA 4.50 (# 5625:20 Unique) &rst ixpk= 5625, iat= 746, 136, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 45 PHE HA 10 VAL HA 6.00 (# 5626:20 Unique) &rst ixpk= 5626, iat= 716, 136, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 162 PHE HD 159 ALA HA 6.00 (# 5631:20 Unique) &rst ixpk= 5631, iat= -1,2529, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2571,2579, &end # # 52 THR HN 53 SER HA 6.00 (# 5635:20 Unique) &rst ixpk= 5635, iat= 818, 834, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 91 TYR HA 88 ALA HA 6.00 (# 5636:20 Unique) &rst ixpk= 5636, iat=1465,1422, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 20-2:5637 88 ALA HA 4.50 (# 5637:20 Single Ambig) &rst ixpk= 5637, iat= -1,1422, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1415,1416,1451, &end # # 90 ASN HN 88 ALA HA 6.00 (# 5639:20 Unique) &rst ixpk= 5639, iat=1449,1422, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 20-2:5642 88 ALA HA 4.50 (# 5642:20 Single Ambig) &rst ixpk= 5642, iat= -1,1422, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 843,1374,1375, &end # # 0 AMB 20-2:5648 0 AMB 20-1:5648 3.50 (# 5648:20 Double Ambig) &rst ixpk= 5648, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.47, r4= 7.22, igr1= 925, 929, 726,2894,2895, 356, 360, 201,1555, 358, igr2=1164, 609,1238,1577, &end # # 0 AMB 20-2:5649 49 GLN HA 6.00 (# 5649:20 Single Ambig) &rst ixpk= 5649, iat= -1, 772, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 221, 807, &end # # 0 AMB 20-2:5651 103 ALA HA 6.00 (# 5651:20 Single Ambig) &rst ixpk= 5651, iat= -1,1657, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1601,1650,1651, &end # # 72 LEU MDX 68 ASP HA 6.00 (# 5652:20 Unique) &rst ixpk= 5652, iat= -1,1097, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1152,1153,1154,1156,1157,1158, &end # # 84 ASN HB2 87 GLY HA+ 6.00 (# 5656:20 Unique) &rst ixpk= 5656, iat=1369, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2=1415,1416, &end # # 90 ASN HN 87 GLY HA+ 6.00 (# 5657:20 Unique) &rst ixpk= 5657, iat=1449, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2=1415,1416, &end # # 90 ASN HD2- 87 GLY HA+ 6.00 (# 5659:20 Unique) &rst ixpk= 5659, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1=1458,1459, igr2=1415,1416, &end # # 0 AMB 20-2:5662 0 AMB 20-1:5662 4.50 (# 5662:20 Double Ambig) &rst ixpk= 5662, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 191,1869, igr2= 213, 214, 213, 214, &end # # 0 AMB 20-2:5664 45 PHE HB2 4.50 (# 5664:20 Single Ambig) &rst ixpk= 5664, iat= -1, 718, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1=1152,1153,1154,1156,1157,1158, 738, 739, 740, &end # # 46 ALA MB 45 PHE HB3 4.50 (# 5665:20 Unique) &rst ixpk= 5665, iat= -1, 719, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 738, 739, 740, &end # # 9 LEU MDY 45 PHE HB3 4.50 (# 5666:20 Unique) &rst ixpk= 5666, iat= -1, 719, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 124, 125, 126, 128, 129, 130, &end # # 0 AMB 20-2:5667 15 GLY HA+ 4.50 (# 5667:20 Single Ambig) &rst ixpk= 5667, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1260, 230, igr2= 223, 224, &end # # 0 AMB 20-2:5668 59 ASP HB+ 4.50 (# 5668:20 Single Ambig) &rst ixpk= 5668, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1545,1546,1547, 738, 739, 740, igr2= 939, 940, &end # # 60 PHE HN 59 ASP HB+ 4.50 (# 5669:20 Unique) &rst ixpk= 5669, iat= 947, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 939, 940, &end # # 101 LEU HB3 59 ASP HB+ 3.50 (# 5672:20 Unique) &rst ixpk= 5672, iat=1634, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 939, 940, &end # # 0 AMB 20-2:5675 0 AMB 20-1:5675 4.50 (# 5675:20 Double Ambig) &rst ixpk= 5675, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=2550,2923, igr2=2934,2935,2912,2913, &end # # 65 LYS HG+ 65 LYS HE- 3.50 (# 5677:20 Unique) &rst ixpk= 5677, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1034,1035, igr2=1040,1041, &end # # 32 LYS HA 0 AMB 20-1:5678 4.50 (# 5678:20 Single Ambig) &rst ixpk= 5678, iat= 496, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr2= 576, 577, 576, 577, &end # # 71 ALA HN 72 LEU HB2 6.00 (# 5679:20 Unique) &rst ixpk= 5679, iat=1133,1147, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 20-2:5680 162 PHE HB+ 6.00 (# 5680:20 Single Ambig) &rst ixpk= 5680, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1=2583,2548, igr2=2567,2568, &end # # 0 AMB 20-2:5681 28 LEU HB- 4.50 (# 5681:20 Single Ambig) &rst ixpk= 5681, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 378, 379, 494, 455, igr2= 428, 429, &end # # 0 AMB 20-2:5682 114 ILE HB 6.00 (# 5682:20 Single Ambig) &rst ixpk= 5682, iat= -1,1838, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1817, 152, &end # # 72 LEU MDY 63 TYR HB- 6.00 (# 5684:20 Unique) &rst ixpk= 5684, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.08, r4= 9.83, igr1=1152,1153,1154,1156,1157,1158, igr2= 994, 995, &end # # 50 PHE HA 54 TYR HB+ 6.00 (# 5686:20 Unique) &rst ixpk= 5686, iat= 789, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2= 847, 848, &end # # 50 PHE HA 54 TYR HB- 6.00 (# 5687:20 Unique) &rst ixpk= 5687, iat= 789, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2= 847, 848, &end # # 0 AMB 20-2:5689 54 TYR HB- 6.00 (# 5689:20 Single Ambig) &rst ixpk= 5689, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1= 834, 836, 837, igr2= 847, 848, &end # # 0 AMB 20-2:5690 142 PHE HB2 2.70 (# 5690:20 Single Ambig) &rst ixpk= 5690, iat= -1,2251, r1= 0.00, r2= 1.80, r3= 3.64, r4= 4.39, igr1=2177,2178,2353,2354,2353,2354, &end # # 0 AMB 20-2:5693 142 PHE HB2 3.50 (# 5693:20 Single Ambig) &rst ixpk= 5693, iat= -1,2251, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2177,2178,2353,2354,2353,2354, &end # # 0 AMB 20-2:5694 0 AMB 20-1:5694 4.50 (# 5694:20 Double Ambig) &rst ixpk= 5694, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.53, r4= 8.28, igr1= 335, 336, 409,1262, 338, 339,2350,2351,2350,2351, 312, igr2= 350,2251, &end # # 0 AMB 20-2:5695 112 ILE HB 6.00 (# 5695:20 Single Ambig) &rst ixpk= 5695, iat= -1,1800, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1815,2156, &end # # 0 AMB 20-2:5696 0 AMB 20-1:5696 4.50 (# 5696:20 Double Ambig) &rst ixpk= 5696, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.06, r4= 8.81, igr1= 847, 848,1582,1583,1582,1583,2064,2065,1504,1505, 1506, igr2=1468,1559,1560, &end # # 0 AMB 20-2:5697 0 AMB 20-1:5697 4.50 (# 5697:20 Double Ambig) &rst ixpk= 5697, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1=1494,1495,1496,1659,1660,1661, igr2=1468,1559,1560, &end # # 0 AMB 20-2:5698 0 AMB 20-1:5698 4.50 (# 5698:20 Double Ambig) &rst ixpk= 5698, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1=2339,2340, 669, 670,1881,1882, igr2=1893,1894, 77, 78, &end # # 171 LYS HN 170 GLU HG+ 4.50 (# 5699:20 Unique) &rst ixpk= 5699, iat=2720, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2712,2713, &end # # 0 AMB 20-2:5700 0 AMB 20-1:5700 6.00 (# 5700:20 Double Ambig) &rst ixpk= 5700, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.52, r4=10.27, igr1=2257,2261,2259,2720, igr2=1893,1894,2712,2713, &end # # 0 AMB 20-2:5701 0 AMB 20-1:5701 3.50 (# 5701:20 Double Ambig) &rst ixpk= 5701, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.77, r4= 6.52, igr1=1579,1580,2290,2291,2292, igr2=1621,1622,2327,2328, &end # # 11 PHE HN 10 VAL HB 6.00 (# 5704:20 Unique) &rst ixpk= 5704, iat= 150, 138, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 20-2:5705 109 LYS HB3 4.50 (# 5705:20 Single Ambig) &rst ixpk= 5705, iat= -1,1744, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1752,1753,2046,2047, &end # # 0 AMB 20-2:5707 0 AMB 20-1:5707 4.50 (# 5707:20 Double Ambig) &rst ixpk= 5707, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2056,1729, igr2=1744, 91, &end # # 0 AMB 20-2:5709 158 PRO HB3 3.50 (# 5709:20 Single Ambig) &rst ixpk= 5709, iat= -1,2521, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2517,2518,2517,2518, &end # # 20 GLN QB 20 GLN HG- 3.50 (# 5710:20 Unique) &rst ixpk= 5710, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 292, 293, igr2= 295, 296, &end # # 0 AMB 20-2:5713 69 PRO HB2 3.50 (# 5713:20 Single Ambig) &rst ixpk= 5713, iat= -1,1114, r1= 0.00, r2= 1.80, r3= 5.22, r4= 5.97, igr1= 501, 502, 498, 499, 570, 571,1169, 504, 505, 504, 505, &end # # 0 AMB 20-2:5714 69 PRO HB2 2.70 (# 5714:20 Single Ambig) &rst ixpk= 5714, iat= -1,1114, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1111,1112, 498, 499, 548, &end # # 131 ILE HA 109 LYS HB2 3.50 (# 5716:20 Unique) &rst ixpk= 5716, iat=2056,1743, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:5718 0 AMB 20-1:5718 3.50 (# 5718:20 Double Ambig) &rst ixpk= 5718, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 482, 483, 501, 502,1171,1172,1173,1175,1176,1177, igr2= 479, 480,1115, &end # # 37 LYS QG 0 AMB 20-1:5719 3.50 (# 5719:20 Single Ambig) &rst ixpk= 5719, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 592, 593, igr2= 589, 590, 589, 590, &end # # 0 AMB 20-2:5720 0 AMB 20-1:5720 3.50 (# 5720:20 Double Ambig) &rst ixpk= 5720, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=2311,2312,2774,2775,2733,2734, igr2=2302,2303,2765,2766,2730,2731, &end # # 0 AMB 20-2:5721 0 AMB 20-1:5721 3.50 (# 5721:20 Double Ambig) &rst ixpk= 5721, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, igr1=2311,2312,2774,2775, 396, 397,2733,2734, igr2=2302,2303,2765,2766, 387, 388,2730,2731, &end # # 92 VAL HA 96 VAL HB 3.50 (# 5722:20 Unique) &rst ixpk= 5722, iat=1486,1543, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 28 LEU MDX 25 GLN HG+ 4.50 (# 5725:20 Unique) &rst ixpk= 5725, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 433, 434, 435, 437, 438, 439, igr2= 373, 374, &end # # 0 AMB 20-2:5726 0 AMB 20-1:5726 3.50 (# 5726:20 Double Ambig) &rst ixpk= 5726, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1= 782, 783, 782, 783,2548, igr2= 774, 775,2552, &end # # 165 ILE HN 163 VAL HB 6.00 (# 5727:20 Unique) &rst ixpk= 5727, iat=2621,2587, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 4 LYS HN 4 LYS HB+ 3.50 (# 5729:20 Unique) &rst ixpk= 5729, iat= 44, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 48, 49, &end # # 0 AMB 20-2:5730 0 AMB 20-1:5730 3.50 (# 5730:20 Double Ambig) &rst ixpk= 5730, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.98, r4= 6.73, igr1=1705,2286,2601,2452,1667, igr2=1696,2302,2303,2587,2097, &end # # 0 AMB 20-2:5732 0 AMB 20-1:5732 3.50 (# 5732:20 Double Ambig) &rst ixpk= 5732, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1086,1087,2102,2103, igr2=1077,1078,2097, &end # # 0 AMB 20-2:5735 153 LYS HB- 4.50 (# 5735:20 Single Ambig) &rst ixpk= 5735, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2450,1405, igr2=2432,2433, &end # # 0 AMB 20-2:5738 31 MET HG- 4.50 (# 5738:20 Single Ambig) &rst ixpk= 5738, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 154, 155, 459, 460, igr2= 482, 483, &end # # 0 AMB 20-2:5741 0 AMB 20-1:5741 3.50 (# 5741:20 Double Ambig) &rst ixpk= 5741, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1143,1575, igr2=1150,1582,1583, &end # # 115 THR HA 19 LEU MDX 6.00 (# 5745:20 Unique) &rst ixpk= 5745, iat=1855, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr2= 278, 279, 280, 282, 283, 284, &end # # 183 ILE HA 186 ILE HG1- 4.50 (# 5748:20 Unique) &rst ixpk= 5748, iat=2945, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=3009,3010, &end # # 0 AMB 20-2:5749 0 AMB 20-1:5749 3.50 (# 5749:20 Double Ambig) &rst ixpk= 5749, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.77, r4= 6.52, igr1= 338, 339,1800, 175, igr2= 292, 293,1806,1807, 177, &end # # 0 AMB 20-2:5750 0 AMB 20-1:5750 3.50 (# 5750:20 Double Ambig) &rst ixpk= 5750, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1111,1112,2724,2725,2709,2710, igr2= 570, 571,2727,2728, 501, 502, &end # # 0 AMB 20-2:5752 0 AMB 20-1:5752 3.50 (# 5752:20 Double Ambig) &rst ixpk= 5752, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1=2724,2725,2396,2709,2710, igr2=2727,2728,2399, &end # # 0 AMB 20-2:5753 0 AMB 20-1:5753 3.50 (# 5753:20 Preassigned) &rst ixpk= 5753, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1= 396, 397,2733,2734, igr2= 390, 391,2727,2728, &end # # 107 ALA HN 105 PRO QG 6.00 (# 5754:20 Unique) &rst ixpk= 5754, iat=1715, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2=1693,1694, &end # # 157 LYS HN 157 LYS HG+ 3.50 (# 5757:20 Unique) &rst ixpk= 5757, iat=2491, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2498,2499, &end # # 0 AMB 20-2:5759 151 LEU MDX 4.50 (# 5759:20 Single Ambig) &rst ixpk= 5759, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1=2599,2156,1853, igr2=2401,2402,2403,2405,2406,2407, &end # # 0 AMB 20-2:5761 151 LEU MDX 4.50 (# 5761:20 Single Ambig) &rst ixpk= 5761, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1=2599,2156,1853, igr2=2401,2402,2403,2405,2406,2407, &end # # 174 ASP HA 173 LYS QG 6.00 (# 5762:20 Unique) &rst ixpk= 5762, iat=2785, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2=2768,2769, &end # # 0 AMB 20-2:5765 0 AMB 20-1:5765 6.00 (# 5765:20 Double Ambig) &rst ixpk= 5765, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.49, r4= 9.24, igr1=2010,2863, igr2=2027,2028,2928,2929, &end # # 54 TYR HN 88 ALA MB 4.50 (# 5766:20 Unique) &rst ixpk= 5766, iat= 843, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1424,1425,1426, &end # # 0 AMB 20-2:5767 151 LEU MDY 3.50 (# 5767:20 Single Ambig) &rst ixpk= 5767, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2257,2261,2259, igr2=2401,2402,2403,2405,2406,2407, &end # # 184 TYR HD 185 VAL MGX 3.50 (# 5768:20 Unique) &rst ixpk= 5768, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2970,2979, igr2=2989,2990,2991,2993,2994,2995, &end # # 0 AMB 20-2:5769 34 VAL MG2 6.00 (# 5769:20 Single Ambig) &rst ixpk= 5769, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=2816, 518, igr2= 538, 539, 540, &end # # 0 AMB 20-2:5778 81 LEU MDY 3.50 (# 5778:20 Single Ambig) &rst ixpk= 5778, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 811, 812,1277, igr2=1322,1323,1324,1326,1327,1328, &end # # 134 TYR HB2 110 VAL MG2 6.00 (# 5779:20 Unique) &rst ixpk= 5779, iat=2120, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=1771,1772,1773, &end # # 134 TYR HE 175 LEU MDY 6.00 (# 5781:20 Unique) &rst ixpk= 5781, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.08, r4= 9.83, igr1=2126,2131, igr2=2804,2805,2806,2808,2809,2810, &end # # 11 PHE HA 47 ALA MB 6.00 (# 5782:20 Unique) &rst ixpk= 5782, iat= 152, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2= 748, 749, 750, &end # # 34 VAL HN 34 VAL MG2 3.50 (# 5783:20 Unique) &rst ixpk= 5783, iat= 528, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 538, 539, 540, &end # # 45 PHE HN 35 MET HE 6.00 (# 5785:20 Unique) &rst ixpk= 5785, iat= 714, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2= 557, 558, 559, &end # # 138 ILE HG1- 115 THR MG2 6.00 (# 5786:20 Unique) &rst ixpk= 5786, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=2192,2193, igr2=1859,1860,1861, &end # # 0 AMB 20-2:5787 135 ILE MD1 4.50 (# 5787:20 Single Ambig) &rst ixpk= 5787, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1=2177,2178,2158, igr2=2150,2151,2152, &end # # 154 PHE HE 135 ILE MD1 4.50 (# 5791:20 Unique) &rst ixpk= 5791, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2460,2464, igr2=2150,2151,2152, &end # # 133 ARG HE 125 ILE MD1 3.50 (# 5793:20 Unique) &rst ixpk= 5793, iat=2105, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1982,1983,1984, &end # # 134 TYR HD 136 ILE MD1 4.50 (# 5794:20 Unique) &rst ixpk= 5794, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2124,2133, igr2=2169,2170,2171, &end # # 0 AMB 20-2:5796 131 ILE MD1 4.50 (# 5796:20 Single Ambig) &rst ixpk= 5796, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2042,2073, igr2=2067,2068,2069, &end # # 52 THR HG1 81 LEU HA 6.00 (# 5798:20 Unique) &rst ixpk= 5798, iat= 828,1315, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 20-2:5801 25 GLN HG+ 4.50 (# 5801:20 Single Ambig) &rst ixpk= 5801, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 383, 405, igr2= 373, 374, &end # # 0 AMB 20-2:5803 0 AMB 20-1:5803 3.50 (# 5803:20 Double Ambig) &rst ixpk= 5803, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.77, r4= 6.52, igr1=2491,1268, 82, 83,1678, igr2=2493, 290,1705,1667, &end # # 0 AMB 20-2:5805 0 AMB 20-1:5805 4.50 (# 5805:20 Double Ambig) &rst ixpk= 5805, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1=2571,2579, 82, 83, 686, 691, igr2=2493,1705, 609, &end # # 0 AMB 20-2:5807 0 AMB 20-1:5807 3.50 (# 5807:20 Double Ambig) &rst ixpk= 5807, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2571,2579, 82, 83, 686, 691, igr2=2493,1705, 609, &end # # 121 ASP HA 122 SER HA 6.00 (# 5809:20 Unique) &rst ixpk= 5809, iat=1927,1939, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 20-2:5810 0 AMB 20-1:5810 2.70 (# 5810:20 Preassigned) &rst ixpk= 5810, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.52, r4= 8.27, igr1=2724,2725,1240,1241,2603,2604,2603,2604,1246,1247, 2609,2610,2308,2309,2501,2502,2030,2031,2771,2772, 874, 875, 393, 394,2727,2728, igr2=2733,2734,1249,1250,2612,2613, 877, 878,2311,2312, 2504,2505,2033,2034,2774,2775, 396, 397, &end # # 0 AMB 20-2:5811 0 AMB 20-1:5811 2.70 (# 5811:20 Double Ambig) &rst ixpk= 5811, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.06, r4= 7.81, igr1=2498,2499, 390, 391, 869,2606,2607, 874, 875,2768, 2769,2305,2306,2727,2728,1243,1244,2474,2475,2476, igr2=2504,2505, 396, 397, 877, 878,2612,2613,2774,2775, 2311,2312,2733,2734,1249,1250, &end # # 0 AMB 20-2:5813 0 AMB 20-1:5813 3.50 (# 5813:20 Double Ambig) &rst ixpk= 5813, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1=2724,2725,2396,2709,2710, igr2=2727,2728,2399, &end # # 36 LYS HG- 36 LYS HE+ 3.50 (# 5814:20 Unique) &rst ixpk= 5814, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 570, 571, igr2= 576, 577, &end # # 0 AMB 20-2:5815 0 AMB 20-1:5815 6.00 (# 5815:20 Double Ambig) &rst ixpk= 5815, iat= -1, -1, r1= 0.00, r2= 1.80, r3=11.44, r4=12.19, igr1=2712,2713,2046,2047, 323, 324, 907, 908, igr2= 396, 397,2033,2034, 877, 878, &end # # 0 AMB 20-2:5816 0 AMB 20-1:5816 4.50 (# 5816:20 Double Ambig) &rst ixpk= 5816, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.14, r4= 7.89, igr1=2712,2713, 77, 78, igr2= 396, 397, 57, 58, &end # # 0 AMB 20-2:5818 77 LYS QB 4.50 (# 5818:20 Single Ambig) &rst ixpk= 5818, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1222,1277, igr2=1240,1241, &end # # 0 AMB 20-2:5819 0 AMB 20-1:5819 3.50 (# 5819:20 Double Ambig) &rst ixpk= 5819, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 494,2491, igr2= 479, 480,2496, &end # # 0 AMB 20-2:5820 0 AMB 20-1:5820 3.50 (# 5820:20 Double Ambig) &rst ixpk= 5820, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1= 276,2166,2167, igr2= 278, 279, 280, 282, 283, 284,1844,1845, &end # # 0 AMB 20-2:5821 0 AMB 20-1:5821 3.50 (# 5821:20 Double Ambig) &rst ixpk= 5821, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1819,1185,1186,2903,2904, igr2=2147,2148,1191,1192,2909,2910, &end # # 164 LYS HN 163 VAL MG2 4.50 (# 5822:20 Unique) &rst ixpk= 5822, iat=2599, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=2593,2594,2595, &end # # 169 PHE HE 27 ILE MD1 3.50 (# 5823:20 Unique) &rst ixpk= 5823, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2695,2699, igr2= 418, 419, 420, &end # # 0 AMB 20-2:5826 183 ILE HA 4.50 (# 5826:20 Single Ambig) &rst ixpk= 5826, iat= -1,2945, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=3012,3013,3014,3005,3006,3007, &end # # 68 ASP HA 69 PRO HA 6.00 (# 5828:20 Unique) &rst ixpk= 5828, iat=1097,1117, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 20-2:5829 133 ARG HA 4.50 (# 5829:20 Single Ambig) &rst ixpk= 5829, iat= -1,2094, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1781,1440,1441,1806,1807,2474,2475,2476, &end # # 86 PHE HD 85 THR HB 6.00 (# 5830:20 Unique) &rst ixpk= 5830, iat= -1,1383, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1401,1409, &end # # 0 AMB 20-2:5831 61 SER HB- 4.50 (# 5831:20 Single Ambig) &rst ixpk= 5831, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1015,1634, igr2= 971, 972, &end # # 19 LEU HA 23 GLU HB- 6.00 (# 5832:20 Unique) &rst ixpk= 5832, iat= 271, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2= 335, 336, &end # # 30 PHE HN 172 LEU MDY 6.00 (# 5835:20 Unique) &rst ixpk= 5835, iat= 455, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr2=2751,2752,2753,2755,2756,2757, &end # # 0 AMB 20-2:5836 175 LEU MDX 3.50 (# 5836:20 Single Ambig) &rst ixpk= 5836, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2799,2160, igr2=2804,2805,2806,2808,2809,2810, &end # # 0 AMB 20-2:5838 175 LEU MDX 4.50 (# 5838:20 Single Ambig) &rst ixpk= 5838, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1= 465, 469, 467, igr2=2804,2805,2806,2808,2809,2810, &end # # 30 PHE HE 175 LEU HB2 6.00 (# 5839:20 Unique) &rst ixpk= 5839, iat= -1,2799, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 465, 469, &end # # 0 AMB 20-2:5840 179 LEU MDX 3.50 (# 5840:20 Single Ambig) &rst ixpk= 5840, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.53, r4= 7.28, igr1=2802,2925,2926,2925,2926,2603,2604, igr2=2872,2873,2874,2876,2877,2878, &end # # 0 AMB 20-2:5841 179 LEU MDX 2.70 (# 5841:20 Single Ambig) &rst ixpk= 5841, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.43, r4= 6.18, igr1=2867,2868,2867,2868,2931,2932,2931,2932,2870,2606, 2607, igr2=2872,2873,2874,2876,2877,2878, &end # # 92 VAL HB 12 LEU MDY 4.50 (# 5842:20 Unique) &rst ixpk= 5842, iat=1488, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 179, 180, 181, 183, 184, 185, &end # # 178 GLU HG+ 179 LEU MDX 3.50 (# 5843:20 Unique) &rst ixpk= 5843, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2855,2856, igr2=2872,2873,2874,2876,2877,2878, &end # # 182 LYS QE 179 LEU MDX 4.50 (# 5844:20 Unique) &rst ixpk= 5844, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2934,2935, igr2=2872,2873,2874,2876,2877,2878, &end # # 89 ILE HA 12 LEU MDY 3.50 (# 5845:20 Unique) &rst ixpk= 5845, iat=1432, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 179, 180, 181, 183, 184, 185, &end # # 0 AMB 20-2:5846 12 LEU MDY 3.50 (# 5846:20 Single Ambig) &rst ixpk= 5846, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=1494,1495,1496, 174, igr2= 179, 180, 181, 183, 184, 185, &end # # 0 AMB 20-2:5847 12 LEU MDY 3.50 (# 5847:20 Single Ambig) &rst ixpk= 5847, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1422,1468, igr2= 179, 180, 181, 183, 184, 185, &end # # 172 LEU MDY 166 LEU MDY 3.50 (# 5848:20 Unique) &rst ixpk= 5848, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=2751,2752,2753,2755,2756,2757, igr2=2649,2650,2651,2653,2654,2655, &end # # 0 AMB 20-2:5849 183 ILE MD1 6.00 (# 5849:20 Single Ambig) &rst ixpk= 5849, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.08, r4= 9.83, igr1=2894,2895, 686, 691, igr2=2956,2957,2958, &end # # 131 ILE HB 131 ILE MD1 3.50 (# 5853:20 Preassigned) &rst ixpk= 5853, iat=2058, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2067,2068,2069, &end # # 50 PHE HE 113 ILE MG2 4.50 (# 5854:20 Unique) &rst ixpk= 5854, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 797, 801, igr2=1821,1822,1823, &end # # 128 ALA HN 125 ILE MD1 6.00 (# 5856:20 Unique) &rst ixpk= 5856, iat=2010, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=1982,1983,1984, &end # # 0 AMB 20-2:5857 125 ILE MD1 6.00 (# 5857:20 Single Ambig) &rst ixpk= 5857, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.65, r4= 9.40, igr1=1969,1988,2092, igr2=1982,1983,1984, &end # # 180 GLN HE2+ 183 ILE MG2 3.50 (# 5859:20 Unique) &rst ixpk= 5859, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2894,2895, igr2=2949,2950,2951, &end # # 0 AMB 20-2:5860 183 ILE MG2 3.50 (# 5860:20 Single Ambig) &rst ixpk= 5860, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 686, 691,2894,2895, igr2=2949,2950,2951, &end # # 0 AMB 20-2:5861 0 AMB 20-1:5861 3.50 (# 5861:20 Double Ambig) &rst ixpk= 5861, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=1979,1980,1844,1845, igr2=1436,1437,1438,2162,2163,2164, &end # # 0 AMB 20-2:5862 159 ALA MB 3.50 (# 5862:20 Single Ambig) &rst ixpk= 5862, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.81, r4= 6.56, igr1=2498,2499,2498,2499,2474,2475,2476, igr2=2531,2532,2533, &end # # 157 LYS HA 159 ALA MB 4.50 (# 5864:20 Unique) &rst ixpk= 5864, iat=2493, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=2531,2532,2533, &end # # 0 AMB 20-2:5865 159 ALA MB 6.00 (# 5865:20 Single Ambig) &rst ixpk= 5865, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=2523,2585, igr2=2531,2532,2533, &end # # 183 ILE HA 183 ILE HG1- 3.50 (# 5866:20 Unique) &rst ixpk= 5866, iat=2945, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=2953,2954, &end # # 180 GLN HA 183 ILE HG1- 4.50 (# 5867:20 Unique) &rst ixpk= 5867, iat=2884, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=2953,2954, &end # # 180 GLN HE2+ 183 ILE HG1+ 4.50 (# 5868:20 Unique) &rst ixpk= 5868, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2894,2895, igr2=2953,2954, &end # # 183 ILE MG2 184 TYR HA 4.50 (# 5870:20 Unique) &rst ixpk= 5870, iat= -1,2964, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2949,2950,2951, &end # # 0 AMB 20-2:5871 97 PHE HA 3.50 (# 5871:20 Single Ambig) &rst ixpk= 5871, iat= -1,1557, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1545,1546,1547, 144, 145, 146, &end # # 184 TYR HD 185 VAL MGX 3.50 (# 5873:20 Unique) &rst ixpk= 5873, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2970,2979, igr2=2989,2990,2991,2993,2994,2995, &end # # 0 AMB 20-2:5874 151 LEU MDY 3.50 (# 5874:20 Single Ambig) &rst ixpk= 5874, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=2396,2350,2351,2350,2351, igr2=2401,2402,2403,2405,2406,2407, &end # # 9 LEU HG 110 VAL MG1 3.50 (# 5875:20 Unique) &rst ixpk= 5875, iat= 122, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1767,1768,1769, &end # # 133 ARG HA 132 ILE MG2 4.50 (# 5876:20 Unique) &rst ixpk= 5876, iat=2094, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=2079,2080,2081, &end # # 0 AMB 20-2:5877 112 ILE MG2 3.50 (# 5877:20 Single Ambig) &rst ixpk= 5877, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1= 465, 469, 467, 158, 166, igr2=1802,1803,1804, &end # # 72 LEU MDY 71 ALA MB 3.50 (# 5878:20 Unique) &rst ixpk= 5878, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1152,1153,1154,1156,1157,1158, igr2=1137,1138,1139, &end # # 175 LEU HG 176 PHE HA 3.50 (# 5880:20 Unique) &rst ixpk= 5880, iat=2802,2816, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 134 TYR HE 136 ILE MD1 6.00 (# 5881:20 Unique) &rst ixpk= 5881, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=2126,2131, igr2=2169,2170,2171, &end # # 90 ASN HN 89 ILE MD1 4.50 (# 5882:20 Unique) &rst ixpk= 5882, iat=1449, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1443,1444,1445, &end # # 125 ILE HB 89 ILE MD1 4.50 (# 5883:20 Unique) &rst ixpk= 5883, iat=1973, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1443,1444,1445, &end # # 0 AMB 20-2:5884 138 ILE MD1 3.50 (# 5884:20 Single Ambig) &rst ixpk= 5884, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1840,1841,1842,2186, igr2=2195,2196,2197, &end # # 118 GLU HB2 118 GLU HB3 3.50 (# 5887:20 Unique) &rst ixpk= 5887, iat=1890,1891, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 20-2:5888 17 MET HG- 2.70 (# 5888:20 Single Ambig) &rst ixpk= 5888, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1= 243, 244, 252, 253, 254, igr2= 246, 247, &end # # 0 AMB 20-2:5889 187 GLU HB+ 3.50 (# 5889:20 Single Ambig) &rst ixpk= 5889, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2949,2950,2951,3005,3006,3007, igr2=3022,3023, &end # # 0 AMB 20-2:5891 127 ALA MB 4.50 (# 5891:20 Single Ambig) &rst ixpk= 5891, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1453,1454,1992,1993, igr2=2004,2005,2006, &end # # 0 AMB 20-2:5893 0 AMB 20-1:5893 4.50 (# 5893:20 Double Ambig) &rst ixpk= 5893, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1=2399,2058,1434, igr2=1859,1860,1861,1504,1505,1506, &end # # 92 VAL HB 93 ALA MB 6.00 (# 5894:20 Unique) &rst ixpk= 5894, iat=1488, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=1504,1505,1506, &end # # 125 ILE HB 125 ILE MG2 3.50 (# 5895:20 Preassigned) &rst ixpk= 5895, iat=1973, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1975,1976,1977, &end # # 184 TYR HD 0 AMB 20-1:5896 4.50 (# 5896:20 Single Ambig) &rst ixpk= 5896, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1=2970,2979, igr2=2989,2990,2991,2993,2994,2995,2989,2990,2991,2993, 2994,2995, &end # # 42 SER HN 41 THR MG2 4.50 (# 5897:20 Unique) &rst ixpk= 5897, iat= 665, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 657, 658, 659, &end # # 95 GLU HN 94 THR MG2 4.50 (# 5898:20 Unique) &rst ixpk= 5898, iat=1524, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1516,1517,1518, &end # # 168 THR HB 168 THR MG2 3.50 (# 5899:20 Unique) &rst ixpk= 5899, iat=2675, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2677,2678,2679, &end # # 169 PHE HA 168 THR MG2 6.00 (# 5900:20 Unique) &rst ixpk= 5900, iat=2687, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=2677,2678,2679, &end # # 34 VAL HA 34 VAL MG1 3.50 (# 5902:20 Preassigned) &rst ixpk= 5902, iat= 530, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 534, 535, 536, &end # # 43 TYR HD 7 VAL MG1 4.50 (# 5903:20 Unique) &rst ixpk= 5903, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 684, 693, igr2= 93, 94, 95, &end # # 43 TYR HD 7 VAL MG2 4.50 (# 5904:20 Unique) &rst ixpk= 5904, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 684, 693, igr2= 97, 98, 99, &end # # 152 HIS HD2 163 VAL MG1 3.50 (# 5905:20 Unique) &rst ixpk= 5905, iat=2424, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2589,2590,2591, &end # # 34 VAL HN 34 VAL MG1 4.50 (# 5909:20 Preassigned) &rst ixpk= 5909, iat= 528, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 534, 535, 536, &end # # 0 AMB 20-2:5910 0 AMB 20-1:5910 4.50 (# 5910:20 Double Ambig) &rst ixpk= 5910, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.79, r4= 8.54, igr1=1095,2470, 927, igr2=1152,1153,1154,1156,1157,1158,2593,2594,2595, &end # # 0 AMB 20-2:5911 0 AMB 20-1:5911 3.50 (# 5911:20 Double Ambig) &rst ixpk= 5911, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.06, r4= 6.81, igr1=2894,2895,1162, igr2= 534, 535, 536,1152,1153,1154,1156,1157,1158, &end # # 0 AMB 20-2:5912 0 AMB 20-1:5912 3.50 (# 5912:20 Double Ambig) &rst ixpk= 5912, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1057, 544, igr2=1152,1153,1154,1156,1157,1158, 534, 535, 536, &end # # 0 AMB 20-2:5913 76 VAL MG1 4.50 (# 5913:20 Single Ambig) &rst ixpk= 5913, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1238,1164, igr2=1226,1227,1228, &end # # 0 AMB 20-2:5914 153 LYS HG+ 4.50 (# 5914:20 Single Ambig) &rst ixpk= 5914, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2382,2394, igr2=2435,2436, &end # # 153 LYS HE- 153 LYS HG+ 3.50 (# 5915:20 Preassigned) &rst ixpk= 5915, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2441,2442, igr2=2435,2436, &end # # 0 AMB 20-2:5916 64 VAL MG2 3.50 (# 5916:20 Single Ambig) &rst ixpk= 5916, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 994, 995, 971, 972, igr2=1021,1022,1023, &end # # 30 PHE HA 172 LEU MDY 6.00 (# 5917:20 Unique) &rst ixpk= 5917, iat= 457, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr2=2751,2752,2753,2755,2756,2757, &end # # 93 ALA HA 92 VAL MG1 3.50 (# 5918:20 Unique) &rst ixpk= 5918, iat=1502, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1490,1491,1492, &end # # 74 LYS HB+ 74 LYS HG+ 2.70 (# 5920:20 Unique) &rst ixpk= 5920, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.40, r4= 4.15, igr1=1185,1186, igr2=1188,1189, &end # # 92 VAL HB 92 VAL MG1 3.50 (# 5921:20 Unique) &rst ixpk= 5921, iat=1488, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1490,1491,1492, &end # # 0 AMB 20-2:5922 175 LEU MDY 2.70 (# 5922:20 Single Ambig) &rst ixpk= 5922, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.03, r4= 5.78, igr1=2166,2167,2800,2609,2610,2603,2604, igr2=2804,2805,2806,2808,2809,2810, &end # # 0 AMB 20-2:5923 0 AMB 20-1:5923 2.70 (# 5923:20 Double Ambig) &rst ixpk= 5923, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.51, r4= 6.26, igr1=2606,2607,2606,2607,2644,2645,2647,1781, igr2=2804,2805,2806,2808,2809,2810,1490,1491,1492, &end # # 67 LYS QE 67 LYS HG- 3.50 (# 5926:20 Preassigned) &rst ixpk= 5926, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1086,1087, igr2=1080,1081, &end # # 0 AMB 20-2:5927 0 AMB 20-1:5927 3.50 (# 5927:20 Double Ambig) &rst ixpk= 5927, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1= 877, 878,1086,1087, igr2= 871, 872,1080,1081, &end # # 171 LYS HA 166 LEU MDX 6.00 (# 5928:20 Unique) &rst ixpk= 5928, iat=2722, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr2=2649,2650,2651,2653,2654,2655, &end # # 38 LEU HA 38 LEU MDX 4.50 (# 5929:20 Unique) &rst ixpk= 5929, iat= 609, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 616, 617, 618, 620, 621, 622, &end # # 186 ILE HG1- 183 ILE HA 3.50 (# 5930:20 Unique) &rst ixpk= 5930, iat= -1,2945, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=3009,3010, &end # # 0 AMB 20-2:5931 0 AMB 20-1:5931 4.50 (# 5931:20 Double Ambig) &rst ixpk= 5931, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.90, r4= 9.65, igr1=2928,2929,1031,1032,2290,2291,2292,1021,1022,1023, 1037,1038, igr2=2945, 971, 972,2339,2340, &end # # 0 AMB 20-2:5933 0 AMB 20-1:5933 6.00 (# 5933:20 Double Ambig) &rst ixpk= 5933, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.49, r4= 9.24, igr1= 709, 710,1471,1480, igr2= 699, 866, &end # # 160 SER QB 158 PRO HB2 4.50 (# 5935:20 Unique) &rst ixpk= 5935, iat= -1,2520, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2541,2542, &end # # 97 PHE HZ 10 VAL MG2 4.50 (# 5938:20 Unique) &rst ixpk= 5938, iat=1567, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 144, 145, 146, &end # # 134 TYR HE 0 AMB 20-1:5939 6.00 (# 5939:20 Single Ambig) &rst ixpk= 5939, iat= -1, -1, r1= 0.00, r2= 1.80, r3=10.19, r4=10.94, igr1=2126,2131, igr2=2872,2873,2874,2876,2877,2878,2872,2873,2874,2876, 2877,2878, &end # # 37 LYS HA 37 LYS QG 3.50 (# 5943:20 Unique) &rst ixpk= 5943, iat= 587, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 592, 593, &end # # 0 AMB 20-2:5944 0 AMB 20-1:5944 6.00 (# 5944:20 Double Ambig) &rst ixpk= 5944, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.71, r4=10.46, igr1=2339,2340,2901, igr2=2290,2291,2292,2840,2841,2842, &end # # 0 AMB 20-2:5945 125 ILE MG2 6.00 (# 5945:20 Single Ambig) &rst ixpk= 5945, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.08, r4= 9.83, igr1=1453,1454,1959,1960, igr2=1975,1976,1977, &end # # 0 AMB 20-2:5946 159 ALA MB 4.50 (# 5946:20 Single Ambig) &rst ixpk= 5946, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2421,2411, igr2=2531,2532,2533, &end # # 0 AMB 20-2:5951 0 AMB 20-1:5951 4.50 (# 5951:20 Double Ambig) &rst ixpk= 5951, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.39, r4= 9.14, igr1=2192,2193,2606,2607,1504,1505,1506, igr2=2162,2163,2164,1436,1437,1438, &end # # 0 AMB 20-2:5953 107 ALA MB 4.50 (# 5953:20 Single Ambig) &rst ixpk= 5953, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1= 107, 704, 705, igr2=1719,1720,1721, &end # # 76 VAL MG1 78 HIS HA 4.50 (# 5954:20 Unique) &rst ixpk= 5954, iat= -1,1260, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1226,1227,1228, &end # # 0 AMB 20-2:5955 0 AMB 20-1:5955 3.50 (# 5955:20 Double Ambig) &rst ixpk= 5955, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 48, 49,2800,2802,2609,2610, igr2= 46,2797, &end # # 0 AMB 20-2:5956 0 AMB 20-1:5956 3.50 (# 5956:20 Double Ambig) &rst ixpk= 5956, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 57, 58,2612,2613, igr2= 46,2797, &end # # 0 AMB 20-2:5958 166 LEU QB 3.50 (# 5958:20 Single Ambig) &rst ixpk= 5958, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2724,2725,2603,2604,2603,2604, igr2=2644,2645, &end # # 0 AMB 20-2:5959 57 GLU HG- 4.50 (# 5959:20 Single Ambig) &rst ixpk= 5959, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 869, 874, 875,1167, igr2= 907, 908, &end # # 0 AMB 20-2:5960 0 AMB 20-1:5960 3.50 (# 5960:20 Double Ambig) &rst ixpk= 5960, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=2722,2923,2763,1699, igr2=2730,2731,2925,2926,2765,2766,2765,2766,1696, &end # # 0 AMB 20-2:5962 0 AMB 20-1:5962 4.50 (# 5962:20 Double Ambig) &rst ixpk= 5962, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2322,2539,2567,2568, igr2=2302,2303,2587, &end # # 0 AMB 20-2:5963 0 AMB 20-1:5963 4.50 (# 5963:20 Double Ambig) &rst ixpk= 5963, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=2232, 457,2203,2204, 321, igr2=2212,2213, 498, 499, 387, 388, 387, 388, &end # # 0 AMB 20-2:5965 0 AMB 20-1:5965 6.00 (# 5965:20 Double Ambig) &rst ixpk= 5965, iat= -1, -1, r1= 0.00, r2= 1.80, r3=11.74, r4=12.49, igr1=1565,1569, 465, 469,1563,1571, 467, igr2=2064,2065,2804,2805,2806,2808,2809,2810, &end # # 0 AMB 20-2:5966 0 AMB 20-1:5966 3.50 (# 5966:20 Double Ambig) &rst ixpk= 5966, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1=2380,1260, igr2=2435,2436,1226,1227,1228, &end # # 52 THR HB 52 THR MG2 3.50 (# 5967:20 Unique) &rst ixpk= 5967, iat= 822, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 824, 825, 826, &end # # 0 AMB 20-2:5969 107 ALA MB 6.00 (# 5969:20 Single Ambig) &rst ixpk= 5969, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1667,1705, igr2=1719,1720,1721, &end # # 0 AMB 20-2:5970 172 LEU MDX 3.50 (# 5970:20 Single Ambig) &rst ixpk= 5970, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 387, 388,2746,2747,2800, igr2=2751,2752,2753,2755,2756,2757, &end # # 0 AMB 20-2:5971 172 LEU MDX 3.50 (# 5971:20 Single Ambig) &rst ixpk= 5971, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1= 387, 388, 387, 388, igr2=2751,2752,2753,2755,2756,2757, &end # # 0 AMB 20-2:5972 83 THR MG2 3.50 (# 5972:20 Single Ambig) &rst ixpk= 5972, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1857, 230, igr2=1357,1358,1359, &end # # 177 THR HB 177 THR MG2 3.50 (# 5973:20 Unique) &rst ixpk= 5973, iat=2838, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=2840,2841,2842, &end # # 176 PHE HB- 34 VAL MG2 4.50 (# 5974:20 Unique) &rst ixpk= 5974, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2818,2819, igr2= 538, 539, 540, &end # # 176 PHE HA 34 VAL MG2 6.00 (# 5975:20 Unique) &rst ixpk= 5975, iat=2816, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2= 538, 539, 540, &end # # 152 HIS HB2 163 VAL MG2 6.00 (# 5976:20 Unique) &rst ixpk= 5976, iat=2415, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=2593,2594,2595, &end # # 123 GLY HN 125 ILE MG2 6.00 (# 5977:20 Unique) &rst ixpk= 5977, iat=1948, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=1975,1976,1977, &end # # 0 AMB 20-2:5979 132 ILE MD1 3.50 (# 5979:20 Single Ambig) &rst ixpk= 5979, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2484,2485,1727,2482, igr2=2086,2087,2088, &end # # 0 AMB 20-2:5980 0 AMB 20-1:5980 3.50 (# 5980:20 Double Ambig) &rst ixpk= 5980, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2501,2502,2496, 611, 612, 614, igr2=2493, 609, &end # # 0 AMB 20-2:5982 27 ILE MG2 6.00 (# 5982:20 Single Ambig) &rst ixpk= 5982, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.42, r4=10.17, igr1= 459, 460, 154, 155, 211, igr2= 411, 412, 413, &end # # 0 AMB 20-2:5983 0 AMB 20-1:5983 4.50 (# 5983:20 Double Ambig) &rst ixpk= 5983, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1=1879,1925, 221, igr2=1357,1358,1359,1917,1918,1919, &end # # 0 AMB 20-2:5984 122 SER HA 4.50 (# 5984:20 Single Ambig) &rst ixpk= 5984, iat= -1,1939, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=1397,1929,1930,1929,1930, &end # # 50 PHE HE 50 PHE HA 6.00 (# 5985:20 Unique) &rst ixpk= 5985, iat= -1, 789, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 797, 801, &end # # 67 LYS HD- 64 VAL HA 6.00 (# 5986:20 Unique) &rst ixpk= 5986, iat= -1,1013, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1083,1084, &end # # 27 ILE HG1- 27 ILE HA 4.50 (# 5987:20 Unique) &rst ixpk= 5987, iat= -1, 407, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 415, 416, &end # # 0 AMB 20-2:5988 27 ILE HA 4.50 (# 5988:20 Single Ambig) &rst ixpk= 5988, iat= -1, 407, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1840,1841,1842, 431, &end # # 98 ARG HD+ 101 LEU MDX 4.50 (# 5989:20 Unique) &rst ixpk= 5989, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1585,1586, igr2=1638,1639,1640,1642,1643,1644, &end # # 97 PHE HD 97 PHE HB+ 3.50 (# 5992:20 Unique) &rst ixpk= 5992, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1563,1571, igr2=1559,1560, &end # # 14 ASP HN 27 ILE MG2 4.50 (# 5993:20 Unique) &rst ixpk= 5993, iat= 209, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 411, 412, 413, &end # # 0 AMB 20-2:5995 0 AMB 20-1:5995 4.50 (# 5995:20 Double Ambig) &rst ixpk= 5995, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.07, r4= 7.82, igr1=2470,2124,2133, 201,2450, igr2=2141, 428, 429, &end # # 82 LEU MDX 82 LEU HB+ 3.50 (# 5996:20 Unique) &rst ixpk= 5996, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1341,1342,1343,1345,1346,1347, igr2=1336,1337, &end # # 0 AMB 20-2:5997 0 AMB 20-1:5997 3.50 (# 5997:20 Double Ambig) &rst ixpk= 5997, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1=1840,1841,1842,1825,1826, igr2=2160,1819, &end # # 43 TYR HN 41 THR MG2 6.00 (# 5998:20 Unique) &rst ixpk= 5998, iat= 676, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2= 657, 658, 659, &end # # 0 AMB 20-2:5999 0 AMB 20-1:5999 6.00 (# 5999:20 Double Ambig) &rst ixpk= 5999, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.71, r4=10.46, igr1= 459, 460,1383, igr2=1840,1841,1842,1975,1976,1977, &end # # 90 ASN HN 125 ILE MG2 3.50 (# 6000:20 Unique) &rst ixpk= 6000, iat=1449, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1975,1976,1977, &end # # 0 AMB 20-2:6001 0 AMB 20-1:6001 6.00 (# 6001:20 Double Ambig) &rst ixpk= 6001, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1222,2075, igr2= 877, 878,2120, &end # # 0 AMB 20-2:6002 88 ALA MB 6.00 (# 6002:20 Single Ambig) &rst ixpk= 6002, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1484,1463, igr2=1424,1425,1426, &end # # 97 PHE HD 103 ALA MB 3.50 (# 6003:20 Unique) &rst ixpk= 6003, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1563,1571, igr2=1659,1660,1661, &end # # 0 AMB 20-2:6004 103 ALA MB 3.50 (# 6004:20 Single Ambig) &rst ixpk= 6004, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 957, 961, 955, 963, igr2=1659,1660,1661, &end # # 102 GLY HN 103 ALA MB 6.00 (# 6005:20 Unique) &rst ixpk= 6005, iat=1648, -1, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr2=1659,1660,1661, &end # # 59 ASP HB+ 58 PHE HA 4.50 (# 6006:20 Unique) &rst ixpk= 6006, iat= -1, 917, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 939, 940, &end # # 76 VAL HB 57 GLU HB3 6.00 (# 6008:20 Unique) &rst ixpk= 6008, iat=1224, 905, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 157 LYS QE 153 LYS HA 3.50 (# 6010:20 Unique) &rst ixpk= 6010, iat= -1,2430, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2504,2505, &end # # 0 AMB 20-2:6011 0 AMB 20-1:6011 2.70 (# 6011:20 Double Ambig) &rst ixpk= 6011, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.64, r4= 4.39, igr1=1453,1454,2788, igr2=1451,2722, &end # # 174 ASP HB2 171 LYS HA 4.50 (# 6012:20 Unique) &rst ixpk= 6012, iat=2787,2722, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 20-2:6013 0 AMB 20-1:6013 4.50 (# 6013:20 Double Ambig) &rst ixpk= 6013, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.18, r4= 8.93, igr1=2949,2950,2951,2804,2805,2806,2808,2809,2810, igr2=3025,3026,2855,2856, &end # # 0 AMB 20-2:6014 0 AMB 20-1:6014 4.50 (# 6014:20 Double Ambig) &rst ixpk= 6014, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.18, r4= 8.93, igr1=2949,2950,2951,2804,2805,2806,2808,2809,2810, igr2=3025,3026,2855,2856, &end # # 0 AMB 20-2:6015 0 AMB 20-1:6015 6.00 (# 6015:20 Double Ambig) &rst ixpk= 6015, iat= -1, -1, r1= 0.00, r2= 1.80, r3=11.10, r4=11.85, igr1=2631,2632,1659,1660,1661, igr2=2353,2354,2353,2354,1606,1607,1606,1607, &end # # 64 VAL HA 67 LYS HD+ 3.50 (# 6016:20 Unique) &rst ixpk= 6016, iat=1013, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1083,1084, &end # # 0 AMB 20-2:6017 0 AMB 20-1:6017 4.50 (# 6017:20 Double Ambig) &rst ixpk= 6017, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2300, 68, 69, igr2=2308,2309, 54, 55, &end # # 64 VAL HA 67 LYS HD- 4.50 (# 6019:20 Unique) &rst ixpk= 6019, iat=1013, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1083,1084, &end # # 0 AMB 20-2:6020 0 AMB 20-1:6020 3.50 (# 6020:20 Double Ambig) &rst ixpk= 6020, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=1432,2689, igr2= 179, 180, 181, 183, 184, 185,2751,2752,2753,2755, 2756,2757, &end # # 0 AMB 20-2:6021 26 LYS HA 4.50 (# 6021:20 Single Ambig) &rst ixpk= 6021, iat= -1, 385, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 459, 460, 333,2689, &end # # 19 LEU HA 19 LEU HG 4.50 (# 6022:20 Unique) &rst ixpk= 6022, iat= 271, 276, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 154 PHE HD 119 ALA MB 3.50 (# 6023:20 Unique) &rst ixpk= 6023, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2458,2466, igr2=1905,1906,1907, &end # # 154 PHE HD 119 ALA MB 3.50 (# 6025:20 Unique) &rst ixpk= 6025, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2458,2466, igr2=1905,1906,1907, &end # # 154 PHE HD 119 ALA MB 3.50 (# 6026:20 Unique) &rst ixpk= 6026, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2458,2466, igr2=1905,1906,1907, &end # # 65 LYS HB+ 65 LYS QD 3.50 (# 6027:20 Unique) &rst ixpk= 6027, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1031,1032, igr2=1037,1038, &end # # 73 LEU MDX 69 PRO HB2 3.50 (# 6028:20 Unique) &rst ixpk= 6028, iat= -1,1114, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1171,1172,1173,1175,1176,1177, &end # # 0 AMB 20-2:6029 184 TYR HA 4.50 (# 6029:20 Single Ambig) &rst ixpk= 6029, iat= -1,2964, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=3025,3026,3022,3023, &end # # 0 AMB 20-2:6030 184 TYR HA 4.50 (# 6030:20 Single Ambig) &rst ixpk= 6030, iat= -1,2964, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=3025,3026,3025,3026,3022,3023,3022,3023, &end # # 0 AMB 20-2:6032 0 AMB 20-1:6032 3.50 (# 6032:20 Double Ambig) &rst ixpk= 6032, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.77, r4= 6.52, igr1=2430,2707,2482,2529,2413, igr2=2504,2505,2774,2775, &end # # 169 PHE HA 26 LYS QE 4.50 (# 6033:20 Unique) &rst ixpk= 6033, iat=2687, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 396, 397, &end # # 0 AMB 20-2:6034 0 AMB 20-1:6034 3.50 (# 6034:20 Double Ambig) &rst ixpk= 6034, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1= 68, 69,1222,2687, igr2= 57, 58, 877, 878, 396, 397, &end # # 0 AMB 20-2:6035 26 LYS QE 2.70 (# 6035:20 Single Ambig) &rst ixpk= 6035, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.40, r4= 4.15, igr1=2689, 333, igr2= 396, 397, &end # # 0 AMB 20-2:6036 0 AMB 20-1:6036 6.00 (# 6036:20 Double Ambig) &rst ixpk= 6036, iat= -1, -1, r1= 0.00, r2= 1.80, r3=10.58, r4=11.33, igr1=1950,1951,2567,2568,1123, 518, igr2=1959,1960,2121, 576, 577, &end # # 111 LEU HN 132 ILE HN 4.50 (# 1:10 Unique) &rst ixpk= 1, iat=1777,2073, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, rk2=20.0, rk3=20.0, ir6=1, &end # # 0 AMB 10-2:2 132 ILE HN 4.50 (# 2:10 Single Ambig) &rst ixpk= 2, iat= -1,2073, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2092,1761, &end # # 137 GLY HN 164 LYS HN 4.50 (# 6:10 Unique) &rst ixpk= 6, iat=2175,2599, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 78 HIS HN 79 MET HN 6.00 (# 7:10 Unique) &rst ixpk= 7, iat=1258,1275, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 165 ILE HN 164 LYS HN 4.50 (# 8:10 Unique) &rst ixpk= 8, iat=2621,2599, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 80 LEU HN 79 MET HN 4.50 (# 9:10 Unique) &rst ixpk= 9, iat=1294,1275, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 78 HIS HN 77 LYS HN 4.50 (# 10:10 Unique) &rst ixpk= 10, iat=1258,1236, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:12 111 LEU HN 4.50 (# 12:10 Single Ambig) &rst ixpk= 12, iat= -1,1777, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2116,1796, &end # # 0 AMB 10-2:13 111 LEU HN 4.50 (# 13:10 Single Ambig) &rst ixpk= 13, iat= -1,1777, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1761,2092, &end # # 132 ILE HN 111 LEU HN 4.50 (# 14:10 Unique) &rst ixpk= 14, iat=2073,1777, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 95 GLU HN 94 THR HN 3.50 (# 15:10 Unique) &rst ixpk= 15, iat=1524,1510, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 93 ALA HN 94 THR HN 3.50 (# 16:10 Unique) &rst ixpk= 16, iat=1500,1510, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 61 SER HN 102 GLY HN 4.50 (# 21:10 Unique) &rst ixpk= 21, iat= 967,1648, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:23 12 LEU HN 6.00 (# 23:10 Single Ambig) &rst ixpk= 23, iat= -1, 170, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 189, 754, &end # # 0 AMB 10-2:24 12 LEU HN 4.50 (# 24:10 Single Ambig) &rst ixpk= 24, iat= -1, 170, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1796,1834, &end # # 11 PHE HN 12 LEU HN 6.00 (# 25:10 Unique) &rst ixpk= 25, iat= 150, 170, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 85 THR HN 84 ASN HN 4.50 (# 26:10 Unique) &rst ixpk= 26, iat=1379,1365, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:27 84 ASN HN 4.50 (# 27:10 Single Ambig) &rst ixpk= 27, iat= -1,1365, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 807,1374,1375,1925, &end # # 0 AMB 10-2:28 49 GLN HN 4.50 (# 28:10 Single Ambig) &rst ixpk= 28, iat= -1, 770, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 754, 189, &end # # 57 GLU HN 49 GLN HN 4.50 (# 29:10 Unique) &rst ixpk= 29, iat= 900, 770, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 110 VAL HN 109 LYS HN 4.50 (# 31:10 Unique) &rst ixpk= 31, iat=1761,1739, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 8 ASP HN 109 LYS HN 6.00 (# 33:10 Unique) &rst ixpk= 33, iat= 103,1739, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 132 ILE HN 133 ARG HN 6.00 (# 34:10 Unique) &rst ixpk= 34, iat=2073,2092, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 156 SER HN 133 ARG HN 4.50 (# 36:10 Unique) &rst ixpk= 36, iat=2480,2092, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:38 136 ILE HN 4.50 (# 38:10 Single Ambig) &rst ixpk= 38, iat= -1,2156, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2137,1834, &end # # 137 GLY HN 136 ILE HN 6.00 (# 39:10 Unique) &rst ixpk= 39, iat=2175,2156, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 116 ASP HN 14 ASP HN 6.00 (# 40:10 Unique) &rst ixpk= 40, iat=1867, 209, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 13 PHE HN 14 ASP HN 6.00 (# 41:10 Unique) &rst ixpk= 41, iat= 189, 209, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 12 LEU HN 114 ILE HN 4.50 (# 42:10 Unique) &rst ixpk= 42, iat= 170,1834, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 114 ILE HN 14 ASP HN 4.50 (# 44:10 Unique) &rst ixpk= 44, iat=1834, 209, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:45 14 ASP HN 4.50 (# 45:10 Single Ambig) &rst ixpk= 45, iat= -1, 209, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 221,1879, &end # # 0 AMB 10-2:47 166 LEU HN 4.50 (# 47:10 Single Ambig) &rst ixpk= 47, iat= -1,2640, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2621,2182, &end # # 139 GLY HN 166 LEU HN 4.50 (# 48:10 Unique) &rst ixpk= 48, iat=2201,2640, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 10 VAL HN 9 LEU HN 4.50 (# 49:10 Unique) &rst ixpk= 49, iat= 134, 115, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 110 VAL HN 9 LEU HN 6.00 (# 50:10 Unique) &rst ixpk= 50, iat=1761, 115, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 44 GLN HN 9 LEU HN 4.50 (# 51:10 Unique) &rst ixpk= 51, iat= 697, 115, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 55 LYS HE- 56 THR HN 6.00 (# 53:10 Unique) &rst ixpk= 53, iat= -1, 886, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 877, 878, &end # # 55 LYS HN 56 THR HN 6.00 (# 55:10 Unique) &rst ixpk= 55, iat= 864, 886, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 115 THR HN 116 ASP HN 6.00 (# 56:10 Unique) &rst ixpk= 56, iat=1853,1867, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 117 GLY HN 116 ASP HN 3.50 (# 57:10 Unique) &rst ixpk= 57, iat=1879,1867, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 86 PHE HN 88 ALA HN 4.50 (# 59:10 Unique) &rst ixpk= 59, iat=1393,1420, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 87 GLY HN 88 ALA HN 3.50 (# 60:10 Unique) &rst ixpk= 60, iat=1413,1420, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:61 88 ALA HN 6.00 (# 61:10 Single Ambig) &rst ixpk= 61, iat= -1,1420, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1374,1375,1925, &end # # 164 LYS HN 165 ILE HN 4.50 (# 62:10 Unique) &rst ixpk= 62, iat=2599,2621, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 166 LEU HN 165 ILE HN 4.50 (# 63:10 Unique) &rst ixpk= 63, iat=2640,2621, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 131 ILE HN 132 ILE HN 6.00 (# 65:10 Unique) &rst ixpk= 65, iat=2054,2073, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 122 SER HN 123 GLY HN 4.50 (# 66:10 Unique) &rst ixpk= 66, iat=1937,1948, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 86 PHE HD 123 GLY HN 3.50 (# 67:10 Unique) &rst ixpk= 67, iat= -1,1948, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1401,1409, &end # # 86 PHE HZ 123 GLY HN 6.00 (# 68:10 Unique) &rst ixpk= 68, iat=1405,1948, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 49 GLN HE2+ 79 MET HN 6.00 (# 69:10 Unique) &rst ixpk= 69, iat= -1,1275, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 782, 783, &end # # 49 GLN HE2- 79 MET HN 4.50 (# 70:10 Unique) &rst ixpk= 70, iat= -1,1275, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 782, 783, &end # # 163 VAL HN 164 LYS HN 6.00 (# 71:10 Unique) &rst ixpk= 71, iat=2583,2599, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 24 PHE HE 79 MET HN 6.00 (# 72:10 Unique) &rst ixpk= 72, iat= -1,1275, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 356, 360, &end # # 0 AMB 10-2:73 79 MET HN 6.00 (# 73:10 Single Ambig) &rst ixpk= 73, iat= -1,1275, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1313, 354, 362, &end # # 78 HIS HD2 79 MET HN 4.50 (# 74:10 Unique) &rst ixpk= 74, iat=1271,1275, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 134 TYR HD 164 LYS HN 6.00 (# 75:10 Unique) &rst ixpk= 75, iat= -1,2599, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2124,2133, &end # # 49 GLN HE2+ 77 LYS HN 4.50 (# 76:10 Unique) &rst ixpk= 76, iat= -1,1236, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 782, 783, &end # # 49 GLN HE2- 77 LYS HN 4.50 (# 77:10 Unique) &rst ixpk= 77, iat= -1,1236, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 782, 783, &end # # 0 AMB 10-2:78 77 LYS HN 4.50 (# 78:10 Single Ambig) &rst ixpk= 78, iat= -1,1236, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1220, 201, &end # # 111 LEU HA 111 LEU HN 4.50 (# 79:10 Unique) &rst ixpk= 79, iat=1779,1777, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:80 111 LEU HN 4.50 (# 80:10 Single Ambig) &rst ixpk= 80, iat= -1,1777, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2094,1798, &end # # 0 AMB 10-2:83 94 THR HN 4.50 (# 83:10 Single Ambig) &rst ixpk= 83, iat= -1,1510, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1539,1555, &end # # 66 TRP HN 66 TRP HE1 6.00 (# 84:10 Unique) &rst ixpk= 84, iat=1049,1059, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 66 TRP HD1 66 TRP HE1 2.70 (# 86:10 Unique) &rst ixpk= 86, iat=1057,1059, r1= 0.00, r2= 1.80, r3= 2.70, r4= 3.45, &end # # 66 TRP HH2 66 TRP HE1 6.00 (# 87:10 Unique) &rst ixpk= 87, iat=1064,1059, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 24 PHE HD 78 HIS HN 6.00 (# 88:10 Unique) &rst ixpk= 88, iat= -1,1258, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 354, 362, &end # # 98 ARG HN 102 GLY HN 6.00 (# 90:10 Unique) &rst ixpk= 90, iat=1575,1648, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 103 ALA HN 102 GLY HN 3.50 (# 91:10 Unique) &rst ixpk= 91, iat=1655,1648, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 101 LEU HN 102 GLY HN 3.50 (# 92:10 Unique) &rst ixpk= 92, iat=1629,1648, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 11 PHE HD 12 LEU HN 4.50 (# 94:10 Unique) &rst ixpk= 94, iat= -1, 170, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 158, 166, &end # # 13 PHE HD 12 LEU HN 6.00 (# 95:10 Unique) &rst ixpk= 95, iat= -1, 170, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 197, 205, &end # # 113 ILE HA 12 LEU HN 4.50 (# 96:10 Unique) &rst ixpk= 96, iat=1817, 170, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 11 PHE HA 12 LEU HN 3.50 (# 97:10 Unique) &rst ixpk= 97, iat= 152, 170, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 83 THR HN 84 ASN HN 4.50 (# 98:10 Unique) &rst ixpk= 98, iat=1351,1365, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 84 ASN HD2- 84 ASN HN 4.50 (# 99:10 Unique) &rst ixpk= 99, iat= -1,1365, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1374,1375, &end # # 50 PHE HD 84 ASN HN 3.50 (# 100:10 Unique) &rst ixpk= 100, iat= -1,1365, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 795, 803, &end # # 0 AMB 10-2:101 84 ASN HN 6.00 (# 101:10 Single Ambig) &rst ixpk= 101, iat= -1,1365, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1361, 814, 789, &end # # 84 ASN HA 84 ASN HN 3.50 (# 102:10 Unique) &rst ixpk= 102, iat=1367,1365, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 49 GLN HE2+ 49 GLN HN 4.50 (# 103:10 Unique) &rst ixpk= 103, iat= -1, 770, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 782, 783, &end # # 0 AMB 10-2:104 49 GLN HN 4.50 (# 104:10 Single Ambig) &rst ixpk= 104, iat= -1, 770, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 782, 783, 915, &end # # 0 AMB 10-2:107 113 ILE HN 4.50 (# 107:10 Single Ambig) &rst ixpk= 107, iat= -1,1815, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2116,1796, &end # # 0 AMB 10-2:108 49 GLN HN 4.50 (# 108:10 Single Ambig) &rst ixpk= 108, iat= -1, 770, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1= 199, 203, 197, 205, 201, &end # # 156 SER HG 133 ARG HN 4.50 (# 109:10 Unique) &rst ixpk= 109, iat=2487,2092, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:110 49 GLN HN 6.00 (# 110:10 Single Ambig) &rst ixpk= 110, iat= -1, 770, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 789, 746, &end # # 113 ILE HA 113 ILE HN 4.50 (# 111:10 Unique) &rst ixpk= 111, iat=1817,1815, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 133 ARG HA 133 ARG HN 4.50 (# 112:10 Unique) &rst ixpk= 112, iat=2094,2092, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 112 ILE HA 113 ILE HN 3.50 (# 113:10 Preassigned) &rst ixpk= 113, iat=1798,1815, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 54 TYR HA 49 GLN HN 6.00 (# 114:10 Unique) &rst ixpk= 114, iat= 845, 770, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 134 TYR HD 136 ILE HN 6.00 (# 115:10 Unique) &rst ixpk= 115, iat= -1,2156, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2124,2133, &end # # 0 AMB 10-2:116 136 ILE HN 3.50 (# 116:10 Single Ambig) &rst ixpk= 116, iat= -1,2156, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2139,1836, &end # # 14 ASP HN 114 ILE HN 4.50 (# 117:10 Unique) &rst ixpk= 117, iat= 209,1834, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 50 PHE HE 14 ASP HN 4.50 (# 119:10 Unique) &rst ixpk= 119, iat= -1, 209, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 797, 801, &end # # 0 AMB 10-2:120 114 ILE HN 6.00 (# 120:10 Single Ambig) &rst ixpk= 120, iat= -1,1834, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1= 799, 197, 205, &end # # 0 AMB 10-2:121 14 ASP HN 4.50 (# 121:10 Single Ambig) &rst ixpk= 121, iat= -1, 209, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 197, 205, 799, &end # # 13 PHE HA 114 ILE HN 4.50 (# 122:10 Unique) &rst ixpk= 122, iat= 191,1834, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 13 PHE HA 14 ASP HN 3.50 (# 123:10 Unique) &rst ixpk= 123, iat= 191, 209, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 115 THR HA 14 ASP HN 4.50 (# 124:10 Unique) &rst ixpk= 124, iat=1855, 209, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 113 ILE HA 114 ILE HN 3.50 (# 125:10 Unique) &rst ixpk= 125, iat=1817,1834, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 114 ILE HA 114 ILE HN 4.50 (# 126:10 Unique) &rst ixpk= 126, iat=1836,1834, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 97 PHE HE 9 LEU HN 6.00 (# 127:10 Unique) &rst ixpk= 127, iat= -1, 115, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1565,1569, &end # # 0 AMB 10-2:128 9 LEU HN 4.50 (# 128:10 Single Ambig) &rst ixpk= 128, iat= -1, 115, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 957, 961, 709, 710, 684, 693, &end # # 0 AMB 10-2:129 9 LEU HN 4.50 (# 129:10 Single Ambig) &rst ixpk= 129, iat= -1, 115, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 684, 693, 959, &end # # 45 PHE HD 9 LEU HN 4.50 (# 131:10 Unique) &rst ixpk= 131, iat= -1, 115, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 722, 730, &end # # 45 PHE HA 9 LEU HN 4.50 (# 132:10 Unique) &rst ixpk= 132, iat= 716, 115, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 9 LEU HA 9 LEU HN 4.50 (# 133:10 Unique) &rst ixpk= 133, iat= 117, 115, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:134 126 ASP HN 6.00 (# 134:10 Single Ambig) &rst ixpk= 134, iat= -1,1988, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1=1964,1965,1458,1459, &end # # 124 ASN HD2+ 126 ASP HN 6.00 (# 135:10 Unique) &rst ixpk= 135, iat= -1,1988, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1964,1965, &end # # 128 ALA HN 126 ASP HN 4.50 (# 136:10 Unique) &rst ixpk= 136, iat=2010,1988, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 129 LYS HN 126 ASP HN 6.00 (# 137:10 Unique) &rst ixpk= 137, iat=2020,1988, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 124 ASN HD2- 126 ASP HN 6.00 (# 138:10 Unique) &rst ixpk= 138, iat= -1,1988, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1964,1965, &end # # 14 ASP HN 116 ASP HN 6.00 (# 140:10 Unique) &rst ixpk= 140, iat= 209,1867, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:141 116 ASP HN 4.50 (# 141:10 Single Ambig) &rst ixpk= 141, iat= -1,1867, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2257,2261, 799,2259, &end # # 116 ASP HA 116 ASP HN 4.50 (# 143:10 Unique) &rst ixpk= 143, iat=1869,1867, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 115 THR HA 116 ASP HN 3.50 (# 144:10 Unique) &rst ixpk= 144, iat=1855,1867, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:145 104 ARG HN 4.50 (# 145:10 Single Ambig) &rst ixpk= 145, iat= -1,1665, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1678,1655, &end # # 107 ALA HN 104 ARG HN 6.00 (# 146:10 Unique) &rst ixpk= 146, iat=1715,1665, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 44 GLN HE2+ 104 ARG HN 4.50 (# 147:10 Unique) &rst ixpk= 147, iat= -1,1665, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 709, 710, &end # # 44 GLN HE2- 104 ARG HN 4.50 (# 148:10 Unique) &rst ixpk= 148, iat= -1,1665, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 709, 710, &end # # 0 AMB 10-2:151 88 ALA HN 6.00 (# 151:10 Single Ambig) &rst ixpk= 151, iat= -1,1420, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1=1374,1375,1401,1409, &end # # 0 AMB 10-2:152 88 ALA HN 4.50 (# 152:10 Single Ambig) &rst ixpk= 152, iat= -1,1420, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 853, 858, 795, 803, &end # # 54 TYR HD 88 ALA HN 4.50 (# 153:10 Unique) &rst ixpk= 153, iat= -1,1420, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 851, 860, &end # # 86 PHE HB3 123 GLY HN 6.00 (# 154:10 Unique) &rst ixpk= 154, iat=1398,1948, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:155 123 GLY HN 4.50 (# 155:10 Single Ambig) &rst ixpk= 155, iat= -1,1948, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1927,1957, &end # # 122 SER HA 123 GLY HN 3.50 (# 158:10 Unique) &rst ixpk= 158, iat=1939,1948, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:159 132 ILE HN 3.50 (# 159:10 Single Ambig) &rst ixpk= 159, iat= -1,2073, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2056,2075, &end # # 123 GLY HA- 123 GLY HN 2.70 (# 160:10 Unique) &rst ixpk= 160, iat= -1,1948, r1= 0.00, r2= 1.80, r3= 3.03, r4= 3.78, igr1=1950,1951, &end # # 0 AMB 10-2:161 123 GLY HN 6.00 (# 161:10 Single Ambig) &rst ixpk= 161, iat= -1,1948, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1397,1929,1930, &end # # 136 ILE HA 164 LYS HN 3.50 (# 162:10 Unique) &rst ixpk= 162, iat=2158,2599, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 164 LYS HA 164 LYS HN 4.50 (# 164:10 Unique) &rst ixpk= 164, iat=2601,2599, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 15 GLY HA+ 79 MET HN 4.50 (# 165:10 Unique) &rst ixpk= 165, iat= -1,1275, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 223, 224, &end # # 78 HIS HA 79 MET HN 3.50 (# 166:10 Preassigned) &rst ixpk= 166, iat=1260,1275, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 79 MET HA 79 MET HN 3.50 (# 167:10 Preassigned) &rst ixpk= 167, iat=1277,1275, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 80 LEU HA 79 MET HN 6.00 (# 168:10 Unique) &rst ixpk= 168, iat=1296,1275, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 79 MET HG+ 79 MET HN 3.50 (# 169:10 Unique) &rst ixpk= 169, iat= -1,1275, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1282,1283, &end # # 78 HIS HB2 79 MET HN 4.50 (# 170:10 Unique) &rst ixpk= 170, iat=1262,1275, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 77 LYS HA 77 LYS HN 3.50 (# 171:10 Unique) &rst ixpk= 171, iat=1238,1236, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 76 VAL HA 77 LYS HN 2.70 (# 172:10 Unique) &rst ixpk= 172, iat=1222,1236, r1= 0.00, r2= 1.80, r3= 2.70, r4= 3.45, &end # # 110 VAL HA 111 LEU HN 3.50 (# 173:10 Unique) &rst ixpk= 173, iat=1763,1777, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 132 ILE HG1- 111 LEU HN 4.50 (# 174:10 Unique) &rst ixpk= 174, iat= -1,1777, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2083,2084, &end # # 0 AMB 10-2:175 111 LEU HN 4.50 (# 175:10 Single Ambig) &rst ixpk= 175, iat= -1,1777, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2075,2056, &end # # 94 THR HA 94 THR HN 3.50 (# 177:10 Unique) &rst ixpk= 177, iat=1512,1510, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:178 94 THR HN 3.50 (# 178:10 Single Ambig) &rst ixpk= 178, iat= -1,1510, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1502,1514, &end # # 91 TYR HA 94 THR HN 4.50 (# 179:10 Unique) &rst ixpk= 179, iat=1465,1510, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:180 94 THR HN 6.00 (# 180:10 Single Ambig) &rst ixpk= 180, iat= -1,1510, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1486,1559,1560, &end # # 96 VAL MG2 94 THR HN 6.00 (# 181:10 Unique) &rst ixpk= 181, iat= -1,1510, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1549,1550,1551, &end # # 92 VAL HB 94 THR HN 6.00 (# 182:10 Unique) &rst ixpk= 182, iat=1488,1510, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 95 GLU QG 94 THR HN 4.50 (# 183:10 Unique) &rst ixpk= 183, iat= -1,1510, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1531,1532, &end # # 77 LYS HA 78 HIS HN 3.50 (# 185:10 Unique) &rst ixpk= 185, iat=1238,1258, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 62 ASP HA 66 TRP HE1 6.00 (# 186:10 Unique) &rst ixpk= 186, iat= 980,1059, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 78 HIS HA 78 HIS HN 4.50 (# 187:10 Unique) &rst ixpk= 187, iat=1260,1258, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 72 LEU HA 66 TRP HE1 6.00 (# 188:10 Unique) &rst ixpk= 188, iat=1145,1059, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:189 66 TRP HE1 6.00 (# 189:10 Single Ambig) &rst ixpk= 189, iat= -1,1059, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1= 982, 919, 920, &end # # 66 TRP HB3 66 TRP HE1 6.00 (# 190:10 Unique) &rst ixpk= 190, iat=1054,1059, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:191 66 TRP HE1 4.50 (# 191:10 Single Ambig) &rst ixpk= 191, iat= -1,1059, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 983,1053, &end # # 24 PHE HE 78 HIS HN 6.00 (# 192:10 Unique) &rst ixpk= 192, iat= -1,1258, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 356, 360, &end # # 0 AMB 10-2:193 66 TRP HE1 4.50 (# 193:10 Single Ambig) &rst ixpk= 193, iat= -1,1059, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1040,1041,1040,1041, &end # # 78 HIS HB3 78 HIS HN 4.50 (# 194:10 Unique) &rst ixpk= 194, iat=1263,1258, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 101 LEU HA 102 GLY HN 3.50 (# 195:10 Unique) &rst ixpk= 195, iat=1631,1648, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:196 88 ALA HN 6.00 (# 196:10 Single Ambig) &rst ixpk= 196, iat= -1,1420, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1463,1484, &end # # 100 GLU HA 102 GLY HN 4.50 (# 197:10 Unique) &rst ixpk= 197, iat=1616,1648, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 100 GLU QG 102 GLY HN 4.50 (# 198:10 Unique) &rst ixpk= 198, iat= -1,1648, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1621,1622, &end # # 102 GLY HA- 102 GLY HN 3.50 (# 199:10 Unique) &rst ixpk= 199, iat= -1,1648, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1650,1651, &end # # 0 AMB 10-2:200 102 GLY HN 4.50 (# 200:10 Single Ambig) &rst ixpk= 200, iat= -1,1648, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 951, 952, 951, 952, &end # # 0 AMB 10-2:201 102 GLY HN 4.50 (# 201:10 Single Ambig) &rst ixpk= 201, iat= -1,1648, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1634,1606,1607, &end # # 0 AMB 10-2:202 102 GLY HN 4.50 (# 202:10 Single Ambig) &rst ixpk= 202, iat= -1,1648, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1618,1619,1618,1619,1603,1604, &end # # 103 ALA HA 102 GLY HN 6.00 (# 203:10 Unique) &rst ixpk= 203, iat=1657,1648, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 11 PHE QB 12 LEU HN 3.50 (# 204:10 Unique) &rst ixpk= 204, iat= -1, 170, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 154, 155, &end # # 12 LEU HB3 12 LEU HN 3.50 (# 205:10 Unique) &rst ixpk= 205, iat= 175, 170, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:207 84 ASN HN 3.50 (# 207:10 Single Ambig) &rst ixpk= 207, iat= -1,1365, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1353, 820, &end # # 51 SER HB- 84 ASN HN 6.00 (# 208:10 Unique) &rst ixpk= 208, iat= -1,1365, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 811, 812, &end # # 84 ASN HB2 84 ASN HN 3.50 (# 209:10 Unique) &rst ixpk= 209, iat=1369,1365, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 84 ASN HB3 84 ASN HN 3.50 (# 210:10 Unique) &rst ixpk= 210, iat=1370,1365, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 48 VAL HA 49 GLN HN 3.50 (# 211:10 Unique) &rst ixpk= 211, iat= 756, 770, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 55 LYS HA 49 GLN HN 6.00 (# 214:10 Unique) &rst ixpk= 214, iat= 866, 770, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 56 THR HA 49 GLN HN 4.50 (# 215:10 Unique) &rst ixpk= 215, iat= 888, 770, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 155 ALA HA 133 ARG HN 6.00 (# 216:10 Unique) &rst ixpk= 216, iat=2472,2092, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:217 133 ARG HN 4.50 (# 217:10 Single Ambig) &rst ixpk= 217, iat= -1,2092, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2484,2485,2482, &end # # 49 GLN HA 49 GLN HN 4.50 (# 218:10 Unique) &rst ixpk= 218, iat= 772, 770, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:219 109 LYS HN 4.50 (# 219:10 Single Ambig) &rst ixpk= 219, iat= -1,1739, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1729,2056, &end # # 132 ILE HA 133 ARG HN 3.50 (# 220:10 Unique) &rst ixpk= 220, iat=2075,2092, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 134 TYR HB2 113 ILE HN 6.00 (# 221:10 Unique) &rst ixpk= 221, iat=2120,1815, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:222 133 ARG HN 4.50 (# 222:10 Single Ambig) &rst ixpk= 222, iat= -1,2092, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2102,2103,2484,2485, &end # # 134 TYR HB3 113 ILE HN 4.50 (# 223:10 Unique) &rst ixpk= 223, iat=2121,1815, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 57 GLU HG+ 49 GLN HN 4.50 (# 224:10 Unique) &rst ixpk= 224, iat= -1, 770, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 907, 908, &end # # 108 THR HA 109 LYS HN 2.70 (# 225:10 Unique) &rst ixpk= 225, iat=1727,1739, r1= 0.00, r2= 1.80, r3= 2.70, r4= 3.45, &end # # 0 AMB 10-2:226 49 GLN HN 4.50 (# 226:10 Single Ambig) &rst ixpk= 226, iat= -1, 770, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 777, 778, 905, &end # # 7 VAL HA 109 LYS HN 6.00 (# 227:10 Unique) &rst ixpk= 227, iat= 89,1739, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 57 GLU HG- 49 GLN HN 4.50 (# 228:10 Unique) &rst ixpk= 228, iat= -1, 770, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 907, 908, &end # # 0 AMB 10-2:229 113 ILE HN 4.50 (# 229:10 Single Ambig) &rst ixpk= 229, iat= -1,1815, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 175,1800, &end # # 136 ILE HA 136 ILE HN 4.50 (# 230:10 Unique) &rst ixpk= 230, iat=2158,2156, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 115 THR HB 14 ASP HN 4.50 (# 231:10 Unique) &rst ixpk= 231, iat=1857, 209, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 14 ASP HA 14 ASP HN 4.50 (# 232:10 Unique) &rst ixpk= 232, iat= 211, 209, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:233 114 ILE HN 4.50 (# 233:10 Single Ambig) &rst ixpk= 233, iat= -1,1834, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 193, 194, 193, 194, 213, 214, &end # # 0 AMB 10-2:234 14 ASP HN 3.50 (# 234:10 Single Ambig) &rst ixpk= 234, iat= -1, 209, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 213, 214, 213, 214, 193, 194, &end # # 0 AMB 10-2:235 166 LEU HN 3.50 (# 235:10 Single Ambig) &rst ixpk= 235, iat= -1,2640, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2623,2184, &end # # 166 LEU HA 166 LEU HN 3.50 (# 236:10 Unique) &rst ixpk= 236, iat=2642,2640, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 137 GLY HA- 166 LEU HN 6.00 (# 237:10 Unique) &rst ixpk= 237, iat= -1,2640, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2177,2178, &end # # 0 AMB 10-2:240 9 LEU HN 4.50 (# 240:10 Single Ambig) &rst ixpk= 240, iat= -1, 115, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 704, 705, 107, &end # # 0 AMB 10-2:241 9 LEU HN 4.50 (# 241:10 Single Ambig) &rst ixpk= 241, iat= -1, 115, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1= 701, 702, 108, 704, 705, &end # # 0 AMB 10-2:242 9 LEU HN 4.50 (# 242:10 Single Ambig) &rst ixpk= 242, iat= -1, 115, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 701, 702, 681, &end # # 125 ILE HA 126 ASP HN 3.50 (# 243:10 Unique) &rst ixpk= 243, iat=1971,1988, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 126 ASP HA 126 ASP HN 3.50 (# 245:10 Unique) &rst ixpk= 245, iat=1990,1988, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 127 ALA HA 126 ASP HN 6.00 (# 246:10 Unique) &rst ixpk= 246, iat=2002,1988, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 124 ASN HB+ 126 ASP HN 3.50 (# 247:10 Unique) &rst ixpk= 247, iat= -1,1988, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1959,1960, &end # # 126 ASP QB 126 ASP HN 2.70 (# 248:10 Unique) &rst ixpk= 248, iat= -1,1988, r1= 0.00, r2= 1.80, r3= 3.03, r4= 3.78, igr1=1992,1993, &end # # 128 ALA MB 126 ASP HN 6.00 (# 249:10 Unique) &rst ixpk= 249, iat= -1,1988, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2014,2015,2016, &end # # 0 AMB 10-2:250 56 THR HN 6.00 (# 250:10 Single Ambig) &rst ixpk= 250, iat= -1, 886, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 756, 902, &end # # 55 LYS HA 56 THR HN 3.50 (# 252:10 Unique) &rst ixpk= 252, iat= 866, 886, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 56 THR HB 56 THR HN 3.50 (# 253:10 Unique) &rst ixpk= 253, iat= 890, 886, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:255 116 ASP HN 4.50 (# 255:10 Single Ambig) &rst ixpk= 255, iat= -1,1867, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1857, 262, 263, &end # # 0 AMB 10-2:256 116 ASP HN 6.00 (# 256:10 Single Ambig) &rst ixpk= 256, iat= -1,1867, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1=1881,1882, 232, 233, &end # # 116 ASP HB3 116 ASP HN 4.50 (# 257:10 Unique) &rst ixpk= 257, iat=1872,1867, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:258 116 ASP HN 3.50 (# 258:10 Single Ambig) &rst ixpk= 258, iat= -1,1867, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 213, 214, 213, 214, &end # # 116 ASP HB2 116 ASP HN 4.50 (# 259:10 Unique) &rst ixpk= 259, iat=1871,1867, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 104 ARG HA 104 ARG HN 4.50 (# 261:10 Unique) &rst ixpk= 261, iat=1667,1665, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 107 ALA MB 104 ARG HN 4.50 (# 262:10 Unique) &rst ixpk= 262, iat= -1,1665, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1719,1720,1721, &end # # 105 PRO HD- 104 ARG HN 4.50 (# 263:10 Unique) &rst ixpk= 263, iat= -1,1665, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1690,1691, &end # # 103 ALA HA 104 ARG HN 3.50 (# 264:10 Unique) &rst ixpk= 264, iat=1657,1665, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 60 PHE HB+ 104 ARG HN 6.00 (# 265:10 Unique) &rst ixpk= 265, iat= -1,1665, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 951, 952, &end # # 0 AMB 10-2:266 104 ARG HN 4.50 (# 266:10 Single Ambig) &rst ixpk= 266, iat= -1,1665, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1= 704, 705, 701, 702, 108, &end # # 0 AMB 10-2:267 88 ALA HN 6.00 (# 267:10 Single Ambig) &rst ixpk= 267, iat= -1,1420, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1369,1383, &end # # 88 ALA HA 88 ALA HN 3.50 (# 268:10 Unique) &rst ixpk= 268, iat=1422,1420, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 87 GLY HA+ 88 ALA HN 3.50 (# 269:10 Unique) &rst ixpk= 269, iat= -1,1420, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1415,1416, &end # # 87 GLY HA- 88 ALA HN 3.50 (# 270:10 Unique) &rst ixpk= 270, iat= -1,1420, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1415,1416, &end # # 0 AMB 10-2:271 88 ALA HN 4.50 (# 271:10 Single Ambig) &rst ixpk= 271, iat= -1,1420, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1370,1397,1929,1930, &end # # 0 AMB 10-2:272 88 ALA HN 3.50 (# 272:10 Single Ambig) &rst ixpk= 272, iat= -1,1420, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1381, 791, &end # # 86 PHE HB3 88 ALA HN 6.00 (# 273:10 Unique) &rst ixpk= 273, iat=1398,1420, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 165 ILE HA 165 ILE HN 4.50 (# 274:10 Unique) &rst ixpk= 274, iat=2623,2621, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 164 LYS HA 165 ILE HN 3.50 (# 276:10 Unique) &rst ixpk= 276, iat=2601,2621, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 132 ILE HB 132 ILE HN 3.50 (# 278:10 Unique) &rst ixpk= 278, iat=2077,2073, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 111 LEU HB3 132 ILE HN 4.50 (# 279:10 Unique) &rst ixpk= 279, iat=1782,2073, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 132 ILE HG1+ 132 ILE HN 3.50 (# 280:10 Unique) &rst ixpk= 280, iat= -1,2073, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2083,2084, &end # # 0 AMB 10-2:281 132 ILE HN 4.50 (# 281:10 Single Ambig) &rst ixpk= 281, iat= -1,2073, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1743,2064,2065, &end # # 132 ILE HG1- 132 ILE HN 3.50 (# 282:10 Unique) &rst ixpk= 282, iat= -1,2073, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2083,2084, &end # # 0 AMB 10-2:283 132 ILE HN 3.50 (# 283:10 Single Ambig) &rst ixpk= 283, iat= -1,2073, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=2086,2087,2088,2064,2065,2067,2068,2069, &end # # 0 AMB 10-2:284 132 ILE HN 3.50 (# 284:10 Single Ambig) &rst ixpk= 284, iat= -1,2073, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2060,2061,2062,1744, &end # # 0 AMB 10-2:286 164 LYS HN 4.50 (# 286:10 Single Ambig) &rst ixpk= 286, iat= -1,2599, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2587,2160, &end # # 0 AMB 10-2:287 79 MET HN 3.50 (# 287:10 Single Ambig) &rst ixpk= 287, iat= -1,1275, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1280,1288,1289,1290, &end # # 0 AMB 10-2:288 164 LYS HN 3.50 (# 288:10 Single Ambig) &rst ixpk= 288, iat= -1,2599, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2603,2604,2603,2604,2609,2610, &end # # 164 LYS HG- 164 LYS HN 4.50 (# 289:10 Unique) &rst ixpk= 289, iat= -1,2599, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2606,2607, &end # # 135 ILE MG2 164 LYS HN 3.50 (# 290:10 Unique) &rst ixpk= 290, iat= -1,2599, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2143,2144,2145, &end # # 136 ILE HG1- 164 LYS HN 4.50 (# 291:10 Unique) &rst ixpk= 291, iat= -1,2599, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2166,2167, &end # # 163 VAL MG1 164 LYS HN 3.50 (# 292:10 Unique) &rst ixpk= 292, iat= -1,2599, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2589,2590,2591, &end # # 77 LYS HG- 77 LYS HN 4.50 (# 293:10 Unique) &rst ixpk= 293, iat= -1,1236, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1243,1244, &end # # 0 AMB 10-2:294 77 LYS HN 3.50 (# 294:10 Single Ambig) &rst ixpk= 294, iat= -1,1236, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1240,1241,1246,1247, &end # # 76 VAL MG1 77 LYS HN 3.50 (# 295:10 Unique) &rst ixpk= 295, iat= -1,1236, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1226,1227,1228, &end # # 76 VAL MG2 77 LYS HN 4.50 (# 296:10 Unique) &rst ixpk= 296, iat= -1,1236, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1230,1231,1232, &end # # 132 ILE HB 111 LEU HN 4.50 (# 297:10 Unique) &rst ixpk= 297, iat=2077,1777, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 111 LEU HB3 111 LEU HN 3.50 (# 298:10 Unique) &rst ixpk= 298, iat=1782,1777, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:299 111 LEU HN 4.50 (# 299:10 Single Ambig) &rst ixpk= 299, iat= -1,1777, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1765,2083,2084,2058, &end # # 111 LEU HB2 111 LEU HN 3.50 (# 300:10 Unique) &rst ixpk= 300, iat=1781,1777, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:301 111 LEU HN 3.50 (# 301:10 Single Ambig) &rst ixpk= 301, iat= -1,1777, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1767,1768,1769,2079,2080,2081,1786,1787,1788,1790, 1791,1792, &end # # 131 ILE MG2 111 LEU HN 3.50 (# 302:10 Unique) &rst ixpk= 302, iat= -1,1777, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2060,2061,2062, &end # # 94 THR MG2 94 THR HN 3.50 (# 304:10 Unique) &rst ixpk= 304, iat= -1,1510, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1516,1517,1518, &end # # 92 VAL MG1 94 THR HN 6.00 (# 305:10 Unique) &rst ixpk= 305, iat= -1,1510, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1490,1491,1492, &end # # 0 AMB 10-2:306 94 THR HN 6.00 (# 306:10 Single Ambig) &rst ixpk= 306, iat= -1,1510, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1=1528,2067,2068,2069, &end # # 0 AMB 10-2:307 78 HIS HN 4.50 (# 307:10 Single Ambig) &rst ixpk= 307, iat= -1,1258, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1240,1241,1246,1247, &end # # 65 LYS HB+ 66 TRP HE1 4.50 (# 308:10 Unique) &rst ixpk= 308, iat= -1,1059, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1031,1032, &end # # 77 LYS HG+ 78 HIS HN 6.00 (# 309:10 Unique) &rst ixpk= 309, iat= -1,1258, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1243,1244, &end # # 65 LYS QD 66 TRP HE1 3.50 (# 310:10 Unique) &rst ixpk= 310, iat= -1,1059, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1037,1038, &end # # 65 LYS HG+ 66 TRP HE1 6.00 (# 312:10 Unique) &rst ixpk= 312, iat= -1,1059, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1034,1035, &end # # 72 LEU MDY 66 TRP HE1 4.50 (# 313:10 Unique) &rst ixpk= 313, iat= -1,1059, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1152,1153,1154,1156,1157,1158, &end # # 65 LYS HG- 66 TRP HE1 4.50 (# 314:10 Unique) &rst ixpk= 314, iat= -1,1059, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1034,1035, &end # # 101 LEU HB2 102 GLY HN 4.50 (# 315:10 Unique) &rst ixpk= 315, iat=1633,1648, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:316 12 LEU HN 4.50 (# 316:10 Single Ambig) &rst ixpk= 316, iat= -1, 170, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=1844,1845,1825,1826, 138, &end # # 101 LEU HG 102 GLY HN 4.50 (# 317:10 Unique) &rst ixpk= 317, iat=1636,1648, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 98 ARG HB- 102 GLY HN 6.00 (# 318:10 Unique) &rst ixpk= 318, iat= -1,1648, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1579,1580, &end # # 0 AMB 10-2:319 102 GLY HN 4.50 (# 319:10 Single Ambig) &rst ixpk= 319, iat= -1,1648, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1=1659,1660,1661,1638,1639,1640,1642,1643,1644, &end # # 101 LEU MDY 102 GLY HN 4.50 (# 320:10 Unique) &rst ixpk= 320, iat= -1,1648, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1638,1639,1640,1642,1643,1644, &end # # 0 AMB 10-2:321 12 LEU HN 4.50 (# 321:10 Single Ambig) &rst ixpk= 321, iat= -1, 170, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 177,1806,1807, &end # # 0 AMB 10-2:322 12 LEU HN 3.50 (# 322:10 Single Ambig) &rst ixpk= 322, iat= -1, 170, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 174,1844,1845, &end # # 0 AMB 10-2:323 12 LEU HN 4.50 (# 323:10 Single Ambig) &rst ixpk= 323, iat= -1, 170, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1786,1787,1788,1790,1791,1792,1786,1787,1788,1790, 1791,1792, &end # # 0 AMB 10-2:324 12 LEU HN 4.50 (# 324:10 Single Ambig) &rst ixpk= 324, iat= -1, 170, r1= 0.00, r2= 1.80, r3= 7.07, r4= 7.82, igr1= 179, 180, 181, 183, 184, 185,1821,1822,1823, 124, 125, 126, 128, 129, 130, &end # # 10 VAL MG1 12 LEU HN 4.50 (# 325:10 Unique) &rst ixpk= 325, iat= -1, 170, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 140, 141, 142, &end # # 12 LEU MDX 12 LEU HN 4.50 (# 326:10 Unique) &rst ixpk= 326, iat= -1, 170, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 179, 180, 181, 183, 184, 185, &end # # 82 LEU HB+ 84 ASN HN 4.50 (# 328:10 Unique) &rst ixpk= 328, iat= -1,1365, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1336,1337, &end # # 0 AMB 10-2:329 84 ASN HN 4.50 (# 329:10 Single Ambig) &rst ixpk= 329, iat= -1,1365, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1357,1358,1359,1917,1918,1919, &end # # 52 THR MG2 84 ASN HN 6.00 (# 330:10 Unique) &rst ixpk= 330, iat= -1,1365, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1= 824, 825, 826, &end # # 88 ALA MB 84 ASN HN 4.50 (# 332:10 Unique) &rst ixpk= 332, iat= -1,1365, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1424,1425,1426, &end # # 132 ILE HB 133 ARG HN 4.50 (# 333:10 Unique) &rst ixpk= 333, iat=2077,2092, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:334 113 ILE HN 3.50 (# 334:10 Single Ambig) &rst ixpk= 334, iat= -1,1815, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1825,1826,1819, &end # # 0 AMB 10-2:335 133 ARG HN 3.50 (# 335:10 Single Ambig) &rst ixpk= 335, iat= -1,2092, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2097,1782, &end # # 49 GLN QB 49 GLN HN 3.50 (# 336:10 Unique) &rst ixpk= 336, iat= -1, 770, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 774, 775, &end # # 0 AMB 10-2:337 113 ILE HN 4.50 (# 337:10 Single Ambig) &rst ixpk= 337, iat= -1,1815, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1784,2166,2167, &end # # 133 ARG HB2 133 ARG HN 3.50 (# 338:10 Unique) &rst ixpk= 338, iat=2096,2092, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 132 ILE HG1+ 109 LYS HN 4.50 (# 339:10 Unique) &rst ixpk= 339, iat= -1,1739, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2083,2084, &end # # 0 AMB 10-2:340 113 ILE HN 4.50 (# 340:10 Single Ambig) &rst ixpk= 340, iat= -1,1815, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=2147,2148,1806,1807, 177, &end # # 0 AMB 10-2:341 49 GLN HN 6.00 (# 341:10 Single Ambig) &rst ixpk= 341, iat= -1, 770, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1= 868, 847, 848, &end # # 109 LYS HB2 109 LYS HN 3.50 (# 342:10 Unique) &rst ixpk= 342, iat=1743,1739, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:343 113 ILE HN 4.50 (# 343:10 Single Ambig) &rst ixpk= 343, iat= -1,1815, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2147,2148,1806,1807, &end # # 109 LYS HG+ 109 LYS HN 3.50 (# 345:10 Unique) &rst ixpk= 345, iat= -1,1739, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1746,1747, &end # # 0 AMB 10-2:346 49 GLN HN 4.50 (# 346:10 Single Ambig) &rst ixpk= 346, iat= -1, 770, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1= 871, 872, 748, 749, 750, &end # # 132 ILE HG1- 133 ARG HN 6.00 (# 347:10 Unique) &rst ixpk= 347, iat= -1,2092, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2083,2084, &end # # 0 AMB 10-2:348 113 ILE HN 3.50 (# 348:10 Single Ambig) &rst ixpk= 348, iat= -1,1815, r1= 0.00, r2= 1.80, r3= 4.58, r4= 5.33, igr1=1802,1803,1804,1844,1845, &end # # 0 AMB 10-2:349 109 LYS HN 3.50 (# 349:10 Single Ambig) &rst ixpk= 349, iat= -1,1739, r1= 0.00, r2= 1.80, r3= 4.58, r4= 5.33, igr1=1746,1747,1731,1732,1733, &end # # 0 AMB 10-2:350 49 GLN HN 3.50 (# 350:10 Single Ambig) &rst ixpk= 350, iat= -1, 770, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 760, 761, 762, 764, 765, 766, 871, 872, &end # # 113 ILE HG1- 113 ILE HN 3.50 (# 351:10 Unique) &rst ixpk= 351, iat= -1,1815, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1825,1826, &end # # 0 AMB 10-2:352 133 ARG HN 3.50 (# 352:10 Single Ambig) &rst ixpk= 352, iat= -1,2092, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2079,2080,2081,2086,2087,2088, &end # # 0 AMB 10-2:353 113 ILE HN 4.50 (# 353:10 Single Ambig) &rst ixpk= 353, iat= -1,1815, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2169,2170,2171,1821,1822,1823, &end # # 0 AMB 10-2:354 109 LYS HN 4.50 (# 354:10 Single Ambig) &rst ixpk= 354, iat= -1,1739, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1771,1772,1773,1749,1750,2086,2087,2088, &end # # 48 VAL MGY 49 GLN HN 3.50 (# 355:10 Unique) &rst ixpk= 355, iat= -1, 770, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 760, 761, 762, 764, 765, 766, &end # # 113 ILE MD1 113 ILE HN 4.50 (# 356:10 Unique) &rst ixpk= 356, iat= -1,1815, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1828,1829,1830, &end # # 131 ILE MG2 133 ARG HN 6.00 (# 357:10 Unique) &rst ixpk= 357, iat= -1,2092, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2060,2061,2062, &end # # 109 LYS HB3 109 LYS HN 3.50 (# 358:10 Unique) &rst ixpk= 358, iat=1744,1739, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 7 VAL MG1 109 LYS HN 6.00 (# 359:10 Unique) &rst ixpk= 359, iat= -1,1739, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1= 93, 94, 95, &end # # 89 ILE HG1- 113 ILE HN 6.00 (# 360:10 Unique) &rst ixpk= 360, iat= -1,1815, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1440,1441, &end # # 0 AMB 10-2:362 136 ILE HN 3.50 (# 362:10 Single Ambig) &rst ixpk= 362, iat= -1,2156, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2160,1819, &end # # 0 AMB 10-2:363 136 ILE HN 4.50 (# 363:10 Single Ambig) &rst ixpk= 363, iat= -1,2156, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=2141,2603,2604,2603,2604, &end # # 135 ILE HG1+ 136 ILE HN 3.50 (# 364:10 Unique) &rst ixpk= 364, iat= -1,2156, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2147,2148, &end # # 135 ILE HG1- 136 ILE HN 4.50 (# 365:10 Unique) &rst ixpk= 365, iat= -1,2156, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2147,2148, &end # # 0 AMB 10-2:366 136 ILE HN 3.50 (# 366:10 Single Ambig) &rst ixpk= 366, iat= -1,2156, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1844,1845,1840,1841,1842,2143,2144,2145, &end # # 0 AMB 10-2:367 136 ILE HN 3.50 (# 367:10 Single Ambig) &rst ixpk= 367, iat= -1,2156, r1= 0.00, r2= 1.80, r3= 4.58, r4= 5.33, igr1=2166,2167,2150,2151,2152, &end # # 136 ILE MD1 136 ILE HN 3.50 (# 368:10 Unique) &rst ixpk= 368, iat= -1,2156, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2169,2170,2171, &end # # 136 ILE MG2 136 ILE HN 4.50 (# 369:10 Unique) &rst ixpk= 369, iat= -1,2156, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2162,2163,2164, &end # # 0 AMB 10-2:370 114 ILE HN 3.50 (# 370:10 Single Ambig) &rst ixpk= 370, iat= -1,1834, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1844,1845,1838, &end # # 114 ILE HB 14 ASP HN 4.50 (# 371:10 Unique) &rst ixpk= 371, iat=1838, 209, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 135 ILE HG1+ 114 ILE HN 6.00 (# 372:10 Unique) &rst ixpk= 372, iat= -1,1834, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2147,2148, &end # # 135 ILE HG1- 114 ILE HN 6.00 (# 373:10 Unique) &rst ixpk= 373, iat= -1,1834, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2147,2148, &end # # 114 ILE HG1- 114 ILE HN 3.50 (# 374:10 Unique) &rst ixpk= 374, iat= -1,1834, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1844,1845, &end # # 0 AMB 10-2:375 14 ASP HN 4.50 (# 375:10 Single Ambig) &rst ixpk= 375, iat= -1, 209, r1= 0.00, r2= 1.80, r3= 6.90, r4= 7.65, igr1= 278, 279, 280, 282, 283, 284,1844,1845, 415, 416, 1847,1848,1849, &end # # 0 AMB 10-2:376 114 ILE HN 4.50 (# 376:10 Single Ambig) &rst ixpk= 376, iat= -1,1834, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=1825,1826,1840,1841,1842, &end # # 114 ILE MG2 14 ASP HN 4.50 (# 377:10 Unique) &rst ixpk= 377, iat= -1, 209, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1840,1841,1842, &end # # 0 AMB 10-2:378 114 ILE HN 3.50 (# 378:10 Single Ambig) &rst ixpk= 378, iat= -1,1834, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1821,1822,1823,2169,2170,2171, &end # # 27 ILE MG2 14 ASP HN 4.50 (# 379:10 Unique) &rst ixpk= 379, iat= -1, 209, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 411, 412, 413, &end # # 12 LEU HB3 114 ILE HN 4.50 (# 381:10 Unique) &rst ixpk= 381, iat= 175,1834, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:382 166 LEU HN 4.50 (# 382:10 Single Ambig) &rst ixpk= 382, iat= -1,2640, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2625,2160, &end # # 0 AMB 10-2:383 166 LEU HN 6.00 (# 383:10 Single Ambig) &rst ixpk= 383, iat= -1,2640, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1=2603,2604,2609,2610, &end # # 0 AMB 10-2:384 166 LEU HN 3.50 (# 384:10 Single Ambig) &rst ixpk= 384, iat= -1,2640, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2644,2645,2647, &end # # 165 ILE HG1- 166 LEU HN 6.00 (# 385:10 Unique) &rst ixpk= 385, iat= -1,2640, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2631,2632, &end # # 0 AMB 10-2:387 166 LEU HN 3.50 (# 387:10 Single Ambig) &rst ixpk= 387, iat= -1,2640, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2627,2628,2629,2649,2650,2651,2653,2654,2655, &end # # 0 AMB 10-2:388 166 LEU HN 4.50 (# 388:10 Single Ambig) &rst ixpk= 388, iat= -1,2640, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1=2162,2163,2164,2649,2650,2651,2653,2654,2655, &end # # 0 AMB 10-2:389 166 LEU HN 4.50 (# 389:10 Single Ambig) &rst ixpk= 389, iat= -1,2640, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=2192,2193,2634,2635,2636, &end # # 138 ILE MG2 166 LEU HN 6.00 (# 390:10 Unique) &rst ixpk= 390, iat= -1,2640, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2188,2189,2190, &end # # 9 LEU HB3 9 LEU HN 3.50 (# 391:10 Unique) &rst ixpk= 391, iat= 120, 115, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 9 LEU HG 9 LEU HN 4.50 (# 392:10 Unique) &rst ixpk= 392, iat= 122, 115, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 9 LEU HB2 9 LEU HN 3.50 (# 393:10 Unique) &rst ixpk= 393, iat= 119, 115, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:395 9 LEU HN 4.50 (# 395:10 Single Ambig) &rst ixpk= 395, iat= -1, 115, r1= 0.00, r2= 1.80, r3= 6.22, r4= 6.97, igr1= 91, 124, 125, 126, 128, 129, 130, &end # # 7 VAL MG1 9 LEU HN 4.50 (# 396:10 Unique) &rst ixpk= 396, iat= -1, 115, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 93, 94, 95, &end # # 0 AMB 10-2:397 9 LEU HN 4.50 (# 397:10 Single Ambig) &rst ixpk= 397, iat= -1, 115, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 144, 145, 146, 738, 739, 740, &end # # 9 LEU MDY 9 LEU HN 4.50 (# 398:10 Unique) &rst ixpk= 398, iat= -1, 115, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 124, 125, 126, 128, 129, 130, &end # # 127 ALA MB 126 ASP HN 4.50 (# 399:10 Unique) &rst ixpk= 399, iat= -1,1988, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2004,2005,2006, &end # # 0 AMB 10-2:400 126 ASP HN 4.50 (# 400:10 Single Ambig) &rst ixpk= 400, iat= -1,1988, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1975,1976,1977,1982,1983,1984, &end # # 0 AMB 10-2:402 56 THR HN 4.50 (# 402:10 Single Ambig) &rst ixpk= 402, iat= -1, 886, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 869, 874, 875, &end # # 55 LYS HG+ 56 THR HN 4.50 (# 403:10 Unique) &rst ixpk= 403, iat= -1, 886, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 871, 872, &end # # 55 LYS HG- 56 THR HN 4.50 (# 404:10 Unique) &rst ixpk= 404, iat= -1, 886, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 871, 872, &end # # 48 VAL MGY 56 THR HN 6.00 (# 405:10 Unique) &rst ixpk= 405, iat= -1, 886, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1= 760, 761, 762, 764, 765, 766, &end # # 0 AMB 10-2:406 116 ASP HN 4.50 (# 406:10 Single Ambig) &rst ixpk= 406, iat= -1,1867, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1859,1860,1861,1357,1358,1359, &end # # 104 ARG QB 104 ARG HN 3.50 (# 407:10 Unique) &rst ixpk= 407, iat= -1,1665, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1669,1670, &end # # 103 ALA MB 104 ARG HN 3.50 (# 409:10 Unique) &rst ixpk= 409, iat= -1,1665, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1659,1660,1661, &end # # 0 AMB 10-2:410 88 ALA HN 4.50 (# 410:10 Single Ambig) &rst ixpk= 410, iat= -1,1420, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 179, 180, 181, 183, 184, 185,1440,1441, &end # # 89 ILE HB 88 ALA HN 4.50 (# 411:10 Unique) &rst ixpk= 411, iat=1434,1420, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:412 88 ALA HN 4.50 (# 412:10 Single Ambig) &rst ixpk= 412, iat= -1,1420, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1440,1441, 177, &end # # 54 TYR HB- 88 ALA HN 6.00 (# 413:10 Unique) &rst ixpk= 413, iat= -1,1420, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 847, 848, &end # # 165 ILE HB 165 ILE HN 3.50 (# 414:10 Unique) &rst ixpk= 414, iat=2625,2621, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:415 165 ILE HN 3.50 (# 415:10 Single Ambig) &rst ixpk= 415, iat= -1,2621, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2609,2610,2603,2604, &end # # 165 ILE HG1+ 165 ILE HN 3.50 (# 416:10 Unique) &rst ixpk= 416, iat= -1,2621, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2631,2632, &end # # 165 ILE HG1- 165 ILE HN 3.50 (# 417:10 Unique) &rst ixpk= 417, iat= -1,2621, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2631,2632, &end # # 0 AMB 10-2:418 165 ILE HN 3.50 (# 418:10 Single Ambig) &rst ixpk= 418, iat= -1,2621, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2589,2590,2591,2627,2628,2629, &end # # 165 ILE MD1 165 ILE HN 4.50 (# 419:10 Unique) &rst ixpk= 419, iat= -1,2621, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2634,2635,2636, &end # # 113 ILE MD1 134 TYR HN 4.50 (# 420:10 Unique) &rst ixpk= 420, iat= -1,2116, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1828,1829,1830, &end # # 111 LEU HN 134 TYR HN 4.50 (# 421:10 Unique) &rst ixpk= 421, iat=1777,2116, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 113 ILE HN 134 TYR HN 4.50 (# 422:10 Unique) &rst ixpk= 422, iat=1815,2116, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 111 LEU HN 112 ILE HN 4.50 (# 424:10 Preassigned) &rst ixpk= 424, iat=1777,1796, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 12 LEU HN 11 PHE HN 4.50 (# 425:10 Unique) &rst ixpk= 425, iat= 170, 150, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 48 VAL HN 11 PHE HN 4.50 (# 426:10 Unique) &rst ixpk= 426, iat= 754, 150, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 18 SER HG 19 LEU HN 4.50 (# 428:10 Unique) &rst ixpk= 428, iat= 265, 269, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 104 ARG HN 103 ALA HN 4.50 (# 429:10 Unique) &rst ixpk= 429, iat=1665,1655, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 111 LEU HN 110 VAL HN 4.50 (# 430:10 Unique) &rst ixpk= 430, iat=1777,1761, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 10 VAL HN 110 VAL HN 4.50 (# 432:10 Unique) &rst ixpk= 432, iat= 134,1761, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 20 GLN HN 19 LEU HN 4.50 (# 433:10 Unique) &rst ixpk= 433, iat= 288, 269, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 8 ASP HN 110 VAL HN 6.00 (# 434:10 Unique) &rst ixpk= 434, iat= 103,1761, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 16 SER HG 19 LEU HN 6.00 (# 435:10 Unique) &rst ixpk= 435, iat= 235, 269, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:436 110 VAL HN 6.00 (# 436:10 Single Ambig) &rst ixpk= 436, iat= -1,1761, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1739,2073, &end # # 59 ASP HN 62 ASP HN 4.50 (# 437:10 Unique) &rst ixpk= 437, iat= 935, 978, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 146 GLU HN 148 GLN HN 6.00 (# 438:10 Unique) &rst ixpk= 438, iat=2320,2346, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 42 SER HN 43 TYR HN 3.50 (# 439:10 Unique) &rst ixpk= 439, iat= 665, 676, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 63 TYR HN 62 ASP HN 3.50 (# 440:10 Unique) &rst ixpk= 440, iat= 990, 978, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 44 GLN HN 43 TYR HN 4.50 (# 443:10 Unique) &rst ixpk= 443, iat= 697, 676, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 49 GLN HN 48 VAL HN 6.00 (# 446:10 Unique) &rst ixpk= 446, iat= 770, 754, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 11 PHE HN 48 VAL HN 4.50 (# 447:10 Unique) &rst ixpk= 447, iat= 150, 754, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 51 SER HN 55 LYS HN 6.00 (# 448:10 Unique) &rst ixpk= 448, iat= 807, 864, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:449 55 LYS HN 4.50 (# 449:10 Single Ambig) &rst ixpk= 449, iat= -1, 864, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 886, 900, &end # # 110 VAL HN 10 VAL HN 4.50 (# 451:10 Unique) &rst ixpk= 451, iat=1761, 134, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:453 10 VAL HN 4.50 (# 453:10 Single Ambig) &rst ixpk= 453, iat= -1, 134, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 115, 103, &end # # 13 PHE HN 50 PHE HN 4.50 (# 454:10 Unique) &rst ixpk= 454, iat= 189, 787, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 15 GLY HN 50 PHE HN 4.50 (# 457:10 Unique) &rst ixpk= 457, iat= 221, 787, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 86 PHE HN 121 ASP HN 6.00 (# 458:10 Unique) &rst ixpk= 458, iat=1393,1925, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 120 THR HN 121 ASP HN 3.50 (# 459:10 Unique) &rst ixpk= 459, iat=1911,1925, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 53 SER HN 52 THR HN 3.50 (# 460:10 Unique) &rst ixpk= 460, iat= 832, 818, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 85 THR HN 121 ASP HN 4.50 (# 461:10 Unique) &rst ixpk= 461, iat=1379,1925, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:463 52 THR HN 4.50 (# 463:10 Single Ambig) &rst ixpk= 463, iat= -1, 818, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 807,1294, &end # # 83 THR HN 121 ASP HN 6.00 (# 464:10 Unique) &rst ixpk= 464, iat=1351,1925, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:467 13 PHE HN 4.50 (# 467:10 Single Ambig) &rst ixpk= 467, iat= -1, 189, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 787, 770, &end # # 120 THR HN 119 ALA HN 4.50 (# 468:10 Unique) &rst ixpk= 468, iat=1911,1901, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 63 TYR HN 59 ASP HN 6.00 (# 469:10 Unique) &rst ixpk= 469, iat= 990, 935, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 62 ASP HN 59 ASP HN 4.50 (# 471:10 Unique) &rst ixpk= 471, iat= 978, 935, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 118 GLU HN 119 ALA HN 4.50 (# 472:10 Unique) &rst ixpk= 472, iat=1886,1901, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 115 THR HN 138 ILE HN 4.50 (# 474:10 Unique) &rst ixpk= 474, iat=1853,2182, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:475 138 ILE HN 4.50 (# 475:10 Single Ambig) &rst ixpk= 475, iat= -1,2182, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2175,2208, &end # # 0 AMB 10-2:476 91 TYR HN 4.50 (# 476:10 Single Ambig) &rst ixpk= 476, iat= -1,1463, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 853, 858,1471,1480, &end # # 87 GLY HN 86 PHE HN 3.50 (# 477:10 Unique) &rst ixpk= 477, iat=1413,1393, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 121 ASP HN 86 PHE HN 6.00 (# 478:10 Unique) &rst ixpk= 478, iat=1925,1393, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 29 ASP HN 30 PHE HN 3.50 (# 479:10 Unique) &rst ixpk= 479, iat= 443, 455, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 77 LYS HN 76 VAL HN 4.50 (# 480:10 Unique) &rst ixpk= 480, iat=1236,1220, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 104 ARG HN 107 ALA HN 6.00 (# 481:10 Unique) &rst ixpk= 481, iat=1665,1715, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 20 GLN HN 23 GLU HN 4.50 (# 482:10 Unique) &rst ixpk= 482, iat= 288, 331, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:483 107 ALA HN 4.50 (# 483:10 Single Ambig) &rst ixpk= 483, iat= -1,1715, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 82, 83,1678, &end # # 22 ASP HN 23 GLU HN 3.50 (# 484:10 Preassigned) &rst ixpk= 484, iat= 319, 331, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 29 ASP HN 27 ILE HN 4.50 (# 485:10 Unique) &rst ixpk= 485, iat= 443, 405, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 75 HIS HN 76 VAL HN 4.50 (# 486:10 Unique) &rst ixpk= 486, iat=1203,1220, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 8 ASP HN 107 ALA HN 6.00 (# 487:10 Unique) &rst ixpk= 487, iat= 103,1715, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 106 ASP HN 107 ALA HN 3.50 (# 488:10 Unique) &rst ixpk= 488, iat=1703,1715, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 187 GLU HN 186 ILE HN 3.50 (# 489:10 Unique) &rst ixpk= 489, iat=3018,2999, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 130 ASP HN 131 ILE HN 3.50 (# 490:10 Unique) &rst ixpk= 490, iat=2042,2054, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 156 SER HN 155 ALA HN 4.50 (# 491:10 Unique) &rst ixpk= 491, iat=2480,2470, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 16 SER HN 81 LEU HN 6.00 (# 492:10 Unique) &rst ixpk= 492, iat= 228,1313, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 17 MET HN 81 LEU HN 4.50 (# 494:10 Unique) &rst ixpk= 494, iat= 239,1313, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 80 LEU HN 81 LEU HN 3.50 (# 496:10 Unique) &rst ixpk= 496, iat=1294,1313, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 176 PHE HN 175 LEU HN 3.50 (# 497:10 Unique) &rst ixpk= 497, iat=2814,2795, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 59 ASP HN 63 TYR HN 6.00 (# 498:10 Unique) &rst ixpk= 498, iat= 935, 990, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 64 VAL HN 63 TYR HN 3.50 (# 500:10 Unique) &rst ixpk= 500, iat=1011, 990, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 62 ASP HN 63 TYR HN 3.50 (# 501:10 Unique) &rst ixpk= 501, iat= 978, 990, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 180 GLN HN 178 GLU HN 4.50 (# 502:10 Unique) &rst ixpk= 502, iat=2882,2848, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 75 HIS HN 74 LYS HN 4.50 (# 503:10 Unique) &rst ixpk= 503, iat=1203,1181, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 180 GLN HN 179 LEU HN 3.50 (# 504:10 Unique) &rst ixpk= 504, iat=2882,2863, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 114 ILE HN 115 THR HN 6.00 (# 508:10 Unique) &rst ixpk= 508, iat=1834,1853, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 137 GLY HN 115 THR HN 6.00 (# 509:10 Unique) &rst ixpk= 509, iat=2175,1853, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 116 ASP HN 115 THR HN 6.00 (# 510:10 Unique) &rst ixpk= 510, iat=1867,1853, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 138 ILE HN 115 THR HN 4.50 (# 511:10 Unique) &rst ixpk= 511, iat=2182,1853, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 87 GLY HN 85 THR HN 6.00 (# 512:10 Unique) &rst ixpk= 512, iat=1413,1379, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 126 ASP HN 127 ALA HN 3.50 (# 513:10 Unique) &rst ixpk= 513, iat=1988,2000, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 86 PHE HN 85 THR HN 4.50 (# 514:10 Preassigned) &rst ixpk= 514, iat=1393,1379, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 8 ASP HN 108 THR HN 3.50 (# 515:10 Unique) &rst ixpk= 515, iat= 103,1725, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 95 GLU HN 92 VAL HN 6.00 (# 516:10 Unique) &rst ixpk= 516, iat=1524,1484, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 121 ASP HN 85 THR HN 4.50 (# 517:10 Unique) &rst ixpk= 517, iat=1925,1379, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:519 124 ASN HN 4.50 (# 519:10 Single Ambig) &rst ixpk= 519, iat= -1,1955, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1969,1988, &end # # 29 ASP HN 28 LEU HN 3.50 (# 521:10 Unique) &rst ixpk= 521, iat= 443, 424, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 5 GLY HN 6 ASN HN 4.50 (# 522:10 Unique) &rst ixpk= 522, iat= 66, 73, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 36 LYS HN 37 LYS HN 3.50 (# 524:10 Unique) &rst ixpk= 524, iat= 563, 585, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 38 LEU HN 37 LYS HN 3.50 (# 525:10 Unique) &rst ixpk= 525, iat= 607, 585, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 160 SER HN 161 GLU HN 3.50 (# 526:10 Unique) &rst ixpk= 526, iat=2537,2548, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 87 GLY HN 89 ILE HN 6.00 (# 527:10 Unique) &rst ixpk= 527, iat=1413,1430, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 140 LYS HN 141 HIS HN 4.50 (# 531:10 Unique) &rst ixpk= 531, iat=2208,2230, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 141 HIS HN 140 LYS HN 4.50 (# 532:10 Unique) &rst ixpk= 532, iat=2230,2208, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 133 ARG HN 156 SER HN 4.50 (# 533:10 Unique) &rst ixpk= 533, iat=2092,2480, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 53 SER HN 54 TYR HN 4.50 (# 534:10 Unique) &rst ixpk= 534, iat= 832, 843, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 55 LYS HN 54 TYR HN 4.50 (# 537:10 Unique) &rst ixpk= 537, iat= 864, 843, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 51 SER HN 54 TYR HN 6.00 (# 538:10 Unique) &rst ixpk= 538, iat= 807, 843, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 139 GLY HN 140 LYS HN 4.50 (# 539:10 Unique) &rst ixpk= 539, iat=2201,2208, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 36 LYS HN 38 LEU HN 4.50 (# 541:10 Unique) &rst ixpk= 541, iat= 563, 607, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 134 TYR HD 134 TYR HN 4.50 (# 542:10 Unique) &rst ixpk= 542, iat= -1,2116, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2124,2133, &end # # 162 PHE HD 134 TYR HN 6.00 (# 543:10 Unique) &rst ixpk= 543, iat= -1,2116, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2571,2579, &end # # 134 TYR HA 134 TYR HN 3.50 (# 544:10 Preassigned) &rst ixpk= 544, iat=2118,2116, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:545 134 TYR HN 3.50 (# 545:10 Single Ambig) &rst ixpk= 545, iat= -1,2116, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2094,1798, &end # # 46 ALA HN 11 PHE HN 4.50 (# 546:10 Unique) &rst ixpk= 546, iat= 734, 150, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 11 PHE HD 112 ILE HN 4.50 (# 547:10 Unique) &rst ixpk= 547, iat= -1,1796, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 158, 166, &end # # 11 PHE HD 11 PHE HN 3.50 (# 548:10 Unique) &rst ixpk= 548, iat= -1, 150, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 158, 166, &end # # 0 AMB 10-2:549 11 PHE HN 4.50 (# 549:10 Single Ambig) &rst ixpk= 549, iat= -1, 150, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 160, 164, 927, 162, &end # # 47 ALA HA 11 PHE HN 3.50 (# 550:10 Unique) &rst ixpk= 550, iat= 746, 150, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:551 112 ILE HN 3.50 (# 551:10 Single Ambig) &rst ixpk= 551, iat= -1,1796, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1779, 152, &end # # 11 PHE HA 11 PHE HN 3.50 (# 552:10 Unique) &rst ixpk= 552, iat= 152, 150, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 112 ILE HA 112 ILE HN 4.50 (# 553:10 Unique) &rst ixpk= 553, iat=1798,1796, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 102 GLY HN 103 ALA HN 3.50 (# 555:10 Unique) &rst ixpk= 555, iat=1648,1655, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 97 PHE HZ 110 VAL HN 4.50 (# 558:10 Unique) &rst ixpk= 558, iat=1567,1761, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 134 TYR HD 135 ILE HN 4.50 (# 559:10 Unique) &rst ixpk= 559, iat= -1,2137, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2124,2133, &end # # 101 LEU HN 103 ALA HN 3.50 (# 560:10 Unique) &rst ixpk= 560, iat=1629,1655, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 162 PHE HD 135 ILE HN 6.00 (# 562:10 Unique) &rst ixpk= 562, iat= -1,2137, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2571,2579, &end # # 134 TYR HA 135 ILE HN 3.50 (# 563:10 Unique) &rst ixpk= 563, iat=2118,2137, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 9 LEU HA 110 VAL HN 3.50 (# 564:10 Unique) &rst ixpk= 564, iat= 117,1761, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 135 ILE HA 135 ILE HN 4.50 (# 565:10 Unique) &rst ixpk= 565, iat=2139,2137, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:566 110 VAL HN 6.00 (# 566:10 Single Ambig) &rst ixpk= 566, iat= -1,1761, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1729,2056, &end # # 0 AMB 10-2:567 148 GLN HN 3.50 (# 567:10 Single Ambig) &rst ixpk= 567, iat= -1,2346, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2335,2363, &end # # 45 PHE HZ 43 TYR HN 6.00 (# 569:10 Unique) &rst ixpk= 569, iat= 726, 676, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:570 43 TYR HN 6.00 (# 570:10 Single Ambig) &rst ixpk= 570, iat= -1, 676, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1= 686, 691, 709, 710, &end # # 0 AMB 10-2:571 148 GLN HN 4.50 (# 571:10 Single Ambig) &rst ixpk= 571, iat= -1,2346, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2342,2249, &end # # 43 TYR HA 43 TYR HN 3.50 (# 572:10 Unique) &rst ixpk= 572, iat= 678, 676, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:573 48 VAL HN 4.50 (# 573:10 Single Ambig) &rst ixpk= 573, iat= -1, 754, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 744, 915, &end # # 11 PHE HD 48 VAL HN 6.00 (# 574:10 Unique) &rst ixpk= 574, iat= -1, 754, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 158, 166, &end # # 0 AMB 10-2:575 48 VAL HN 4.50 (# 575:10 Single Ambig) &rst ixpk= 575, iat= -1, 754, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 197, 205, 199, 203, &end # # 142 PHE HD 148 GLN HN 4.50 (# 576:10 Unique) &rst ixpk= 576, iat= -1,2346, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2255,2263, &end # # 54 TYR HD 55 LYS HN 4.50 (# 577:10 Unique) &rst ixpk= 577, iat= -1, 864, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 851, 860, &end # # 12 LEU HA 48 VAL HN 3.50 (# 578:10 Unique) &rst ixpk= 578, iat= 172, 754, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 47 ALA HA 48 VAL HN 3.50 (# 579:10 Unique) &rst ixpk= 579, iat= 746, 754, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 97 PHE HZ 10 VAL HN 4.50 (# 580:10 Unique) &rst ixpk= 580, iat=1567, 134, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 54 TYR HN 55 LYS HN 4.50 (# 581:10 Unique) &rst ixpk= 581, iat= 843, 864, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 50 PHE HA 55 LYS HN 4.50 (# 582:10 Unique) &rst ixpk= 582, iat= 789, 864, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:583 10 VAL HN 3.50 (# 583:10 Single Ambig) &rst ixpk= 583, iat= -1, 134, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 117,1779, &end # # 54 TYR HA 55 LYS HN 3.50 (# 584:10 Unique) &rst ixpk= 584, iat= 845, 864, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 49 GLN HE2+ 50 PHE HN 6.00 (# 585:10 Unique) &rst ixpk= 585, iat= -1, 787, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 782, 783, &end # # 0 AMB 10-2:586 50 PHE HN 4.50 (# 586:10 Single Ambig) &rst ixpk= 586, iat= -1, 787, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 197, 205, 199, 203, 201, 799, &end # # 50 PHE HD 50 PHE HN 3.50 (# 588:10 Unique) &rst ixpk= 588, iat= -1, 787, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 795, 803, &end # # 12 LEU HA 50 PHE HN 6.00 (# 590:10 Unique) &rst ixpk= 590, iat= 172, 787, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:591 50 PHE HN 4.50 (# 591:10 Single Ambig) &rst ixpk= 591, iat= -1, 787, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 789, 814, &end # # 54 TYR HA 50 PHE HN 6.00 (# 592:10 Unique) &rst ixpk= 592, iat= 845, 787, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 122 SER HN 121 ASP HN 4.50 (# 594:10 Unique) &rst ixpk= 594, iat=1937,1925, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 82 LEU HN 52 THR HN 4.50 (# 595:10 Unique) &rst ixpk= 595, iat=1332, 818, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:596 187 GLU HN 3.50 (# 596:10 Single Ambig) &rst ixpk= 596, iat= -1,3018, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2999,3033, &end # # 123 GLY HN 121 ASP HN 6.00 (# 597:10 Unique) &rst ixpk= 597, iat=1948,1925, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 51 SER HG 52 THR HN 4.50 (# 598:10 Unique) &rst ixpk= 598, iat= 814, 818, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:599 121 ASP HN 3.50 (# 599:10 Single Ambig) &rst ixpk= 599, iat= -1,1925, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1367,1903, &end # # 81 LEU HN 52 THR HN 6.00 (# 600:10 Unique) &rst ixpk= 600, iat=1313, 818, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 14 ASP HN 13 PHE HN 6.00 (# 601:10 Unique) &rst ixpk= 601, iat= 209, 189, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:602 20 GLN HN 6.00 (# 602:10 Single Ambig) &rst ixpk= 602, iat= -1, 288, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 346,1268, &end # # 13 PHE HD 13 PHE HN 3.50 (# 603:10 Unique) &rst ixpk= 603, iat= -1, 189, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 197, 205, &end # # 0 AMB 10-2:604 20 GLN HN 4.50 (# 604:10 Single Ambig) &rst ixpk= 604, iat= -1, 288, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 300, 301, 331, &end # # 12 LEU HA 13 PHE HN 3.50 (# 606:10 Unique) &rst ixpk= 606, iat= 172, 189, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:608 119 ALA HN 4.50 (# 608:10 Single Ambig) &rst ixpk= 608, iat= -1,1901, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2259,2257,2261, &end # # 0 AMB 10-2:609 119 ALA HN 4.50 (# 609:10 Single Ambig) &rst ixpk= 609, iat= -1,1901, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2462,2460,2464, &end # # 85 THR HG1 119 ALA HN 6.00 (# 611:10 Unique) &rst ixpk= 611, iat=1389,1901, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 119 ALA HA 119 ALA HN 3.50 (# 612:10 Unique) &rst ixpk= 612, iat=1903,1901, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 89 ILE HN 91 TYR HN 4.50 (# 613:10 Unique) &rst ixpk= 613, iat=1430,1463, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 60 PHE HN 59 ASP HN 4.50 (# 614:10 Unique) &rst ixpk= 614, iat= 947, 935, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 90 ASN HN 91 TYR HN 3.50 (# 615:10 Unique) &rst ixpk= 615, iat=1449,1463, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:616 59 ASP HN 4.50 (# 616:10 Single Ambig) &rst ixpk= 616, iat= -1, 935, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 915, 744, &end # # 90 ASN HD2- 91 TYR HN 4.50 (# 617:10 Unique) &rst ixpk= 617, iat= -1,1463, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1458,1459, &end # # 142 PHE HE 138 ILE HN 3.50 (# 618:10 Unique) &rst ixpk= 618, iat= -1,2182, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2257,2261, &end # # 142 PHE HD 138 ILE HN 4.50 (# 619:10 Unique) &rst ixpk= 619, iat= -1,2182, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2255,2263, &end # # 54 TYR HD 91 TYR HN 4.50 (# 621:10 Unique) &rst ixpk= 621, iat= -1,1463, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 851, 860, &end # # 116 ASP HA 138 ILE HN 4.50 (# 622:10 Unique) &rst ixpk= 622, iat=1869,2182, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 72 LEU HN 71 ALA HN 3.50 (# 623:10 Unique) &rst ixpk= 623, iat=1143,1133, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 70 ASP HN 71 ALA HN 3.50 (# 624:10 Unique) &rst ixpk= 624, iat=1121,1133, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 86 PHE HD 86 PHE HN 3.50 (# 625:10 Unique) &rst ixpk= 625, iat= -1,1393, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1401,1409, &end # # 0 AMB 10-2:626 71 ALA HN 4.50 (# 626:10 Single Ambig) &rst ixpk= 626, iat= -1,1133, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1162,1181,1095, &end # # 0 AMB 10-2:627 86 PHE HN 6.00 (# 627:10 Single Ambig) &rst ixpk= 627, iat= -1,1393, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1=1948,2460,2464,2462, &end # # 85 THR MG2 86 PHE HN 4.50 (# 628:10 Unique) &rst ixpk= 628, iat= -1,1393, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1385,1386,1387, &end # # 0 AMB 10-2:629 86 PHE HN 4.50 (# 629:10 Single Ambig) &rst ixpk= 629, iat= -1,1393, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1367,1903, &end # # 0 AMB 10-2:630 86 PHE HN 4.50 (# 630:10 Single Ambig) &rst ixpk= 630, iat= -1,1393, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1420,1430, &end # # 31 MET HN 30 PHE HN 3.50 (# 632:10 Unique) &rst ixpk= 632, iat= 475, 455, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:633 30 PHE HN 4.50 (# 633:10 Single Ambig) &rst ixpk= 633, iat= -1, 455, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 424, 463, 471, &end # # 0 AMB 10-2:635 27 ILE HN 4.50 (# 635:10 Single Ambig) &rst ixpk= 635, iat= -1, 405, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 366, 346, &end # # 152 HIS HN 155 ALA HN 6.00 (# 636:10 Unique) &rst ixpk= 636, iat=2411,2470, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 24 PHE HN 23 GLU HN 3.50 (# 637:10 Unique) &rst ixpk= 637, iat= 346, 331, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 30 PHE HN 27 ILE HN 6.00 (# 638:10 Unique) &rst ixpk= 638, iat= 455, 405, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 185 VAL HN 186 ILE HN 3.50 (# 639:10 Unique) &rst ixpk= 639, iat=2983,2999, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 169 PHE HD 23 GLU HN 6.00 (# 640:10 Unique) &rst ixpk= 640, iat= -1, 331, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2693,2701, &end # # 0 AMB 10-2:642 27 ILE HN 3.50 (# 642:10 Single Ambig) &rst ixpk= 642, iat= -1, 405, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 424,2693,2701, &end # # 24 PHE HD 27 ILE HN 6.00 (# 644:10 Unique) &rst ixpk= 644, iat= -1, 405, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 354, 362, &end # # 44 GLN HE2+ 107 ALA HN 4.50 (# 645:10 Unique) &rst ixpk= 645, iat= -1,1715, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 709, 710, &end # # 6 ASN HD2- 107 ALA HN 6.00 (# 648:10 Unique) &rst ixpk= 648, iat= -1,1715, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 82, 83, &end # # 52 THR HN 82 LEU HN 4.50 (# 649:10 Preassigned) &rst ixpk= 649, iat= 818,1332, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 153 LYS HN 155 ALA HN 4.50 (# 651:10 Unique) &rst ixpk= 651, iat=2428,2470, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:654 155 ALA HN 4.50 (# 654:10 Single Ambig) &rst ixpk= 654, iat= -1,2470, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2458,2466,2460,2464, &end # # 52 THR HG1 82 LEU HN 4.50 (# 655:10 Unique) &rst ixpk= 655, iat= 828,1332, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 51 SER HG 82 LEU HN 6.00 (# 656:10 Unique) &rst ixpk= 656, iat= 814,1332, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:658 98 ARG HN 4.50 (# 658:10 Single Ambig) &rst ixpk= 658, iat= -1,1575, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1629,1588, &end # # 82 LEU HN 81 LEU HN 4.50 (# 659:10 Unique) &rst ixpk= 659, iat=1332,1313, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 97 PHE HD 98 ARG HN 6.00 (# 660:10 Unique) &rst ixpk= 660, iat= -1,1575, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1563,1571, &end # # 0 AMB 10-2:661 98 ARG HN 3.50 (# 661:10 Single Ambig) &rst ixpk= 661, iat= -1,1575, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1555, 955, 963, &end # # 60 PHE HZ 98 ARG HN 6.00 (# 662:10 Unique) &rst ixpk= 662, iat= 959,1575, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 52 THR HN 81 LEU HN 4.50 (# 663:10 Unique) &rst ixpk= 663, iat= 818,1313, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 78 HIS HD2 81 LEU HN 6.00 (# 664:10 Unique) &rst ixpk= 664, iat=1271,1313, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 52 THR HG1 81 LEU HN 6.00 (# 665:10 Unique) &rst ixpk= 665, iat= 828,1313, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 51 SER HG 81 LEU HN 4.50 (# 666:10 Unique) &rst ixpk= 666, iat= 814,1313, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 65 LYS HN 63 TYR HN 4.50 (# 669:10 Unique) &rst ixpk= 669, iat=1027, 990, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:670 178 GLU HN 3.50 (# 670:10 Single Ambig) &rst ixpk= 670, iat= -1,2848, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2863,2834, &end # # 0 AMB 10-2:672 63 TYR HN 6.00 (# 672:10 Single Ambig) &rst ixpk= 672, iat= -1, 990, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1057, 744, &end # # 63 TYR HD 63 TYR HN 4.50 (# 673:10 Unique) &rst ixpk= 673, iat= -1, 990, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 998,1007, &end # # 58 PHE HD 63 TYR HN 4.50 (# 675:10 Unique) &rst ixpk= 675, iat= -1, 990, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 923, 931, &end # # 45 PHE HN 63 TYR HN 6.00 (# 676:10 Unique) &rst ixpk= 676, iat= 714, 990, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 72 LEU HN 74 LYS HN 4.50 (# 678:10 Unique) &rst ixpk= 678, iat=1143,1181, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 178 GLU HN 179 LEU HN 3.50 (# 679:10 Unique) &rst ixpk= 679, iat=2848,2863, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 71 ALA HN 74 LYS HN 6.00 (# 681:10 Unique) &rst ixpk= 681, iat=1133,1181, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 176 PHE HD 179 LEU HN 6.00 (# 683:10 Unique) &rst ixpk= 683, iat= -1,2863, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2822,2830, &end # # 171 LYS HN 172 LEU HN 3.50 (# 684:10 Unique) &rst ixpk= 684, iat=2720,2742, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 180 GLN HE2+ 184 TYR HN 4.50 (# 686:10 Unique) &rst ixpk= 686, iat= -1,2962, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2894,2895, &end # # 101 LEU HN 100 GLU HN 4.50 (# 687:10 Unique) &rst ixpk= 687, iat=1629,1614, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 182 LYS HN 184 TYR HN 6.00 (# 688:10 Unique) &rst ixpk= 688, iat=2921,2962, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:689 115 THR HN 4.50 (# 689:10 Single Ambig) &rst ixpk= 689, iat= -1,1853, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2257,2261, 799,2259, &end # # 50 PHE HE 115 THR HN 6.00 (# 690:10 Unique) &rst ixpk= 690, iat= -1,1853, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 797, 801, &end # # 0 AMB 10-2:691 115 THR HN 6.00 (# 691:10 Single Ambig) &rst ixpk= 691, iat= -1,1853, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1869, 191, &end # # 114 ILE HA 115 THR HN 3.50 (# 692:10 Unique) &rst ixpk= 692, iat=1836,1853, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 86 PHE HD 85 THR HN 6.00 (# 693:10 Unique) &rst ixpk= 693, iat= -1,1379, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1401,1409, &end # # 0 AMB 10-2:694 127 ALA HN 6.00 (# 694:10 Single Ambig) &rst ixpk= 694, iat= -1,2000, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1=1964,1965,1458,1459, &end # # 94 THR HN 92 VAL HN 4.50 (# 695:10 Unique) &rst ixpk= 695, iat=1510,1484, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 90 ASN HN 92 VAL HN 6.00 (# 696:10 Unique) &rst ixpk= 696, iat=1449,1484, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 128 ALA HN 127 ALA HN 3.50 (# 697:10 Unique) &rst ixpk= 697, iat=2010,2000, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 107 ALA HN 108 THR HN 4.50 (# 698:10 Preassigned) &rst ixpk= 698, iat=1715,1725, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 50 PHE HD 85 THR HN 4.50 (# 699:10 Unique) &rst ixpk= 699, iat= -1,1379, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 795, 803, &end # # 0 AMB 10-2:700 92 VAL HN 6.00 (# 700:10 Single Ambig) &rst ixpk= 700, iat= -1,1484, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1539,1555, &end # # 50 PHE HZ 85 THR HN 6.00 (# 701:10 Unique) &rst ixpk= 701, iat= 799,1379, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 85 THR HG1 85 THR HN 3.50 (# 704:10 Unique) &rst ixpk= 704, iat=1389,1379, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:705 85 THR HN 3.50 (# 705:10 Single Ambig) &rst ixpk= 705, iat= -1,1379, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1903,1367, &end # # 124 ASN HD2+ 124 ASN HN 6.00 (# 706:10 Unique) &rst ixpk= 706, iat= -1,1955, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1964,1965, &end # # 90 ASN HD2- 124 ASN HN 6.00 (# 707:10 Unique) &rst ixpk= 707, iat= -1,1955, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1458,1459, &end # # 86 PHE HD 124 ASN HN 4.50 (# 708:10 Unique) &rst ixpk= 708, iat= -1,1955, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1401,1409, &end # # 124 ASN HD2- 124 ASN HN 4.50 (# 709:10 Unique) &rst ixpk= 709, iat= -1,1955, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1964,1965, &end # # 0 AMB 10-2:710 124 ASN HN 6.00 (# 710:10 Single Ambig) &rst ixpk= 710, iat= -1,1955, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1=1964,1965,1458,1459, &end # # 123 GLY HN 124 ASN HN 4.50 (# 711:10 Unique) &rst ixpk= 711, iat=1948,1955, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:713 28 LEU HN 4.50 (# 713:10 Single Ambig) &rst ixpk= 713, iat= -1, 424, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 455, 378, 379, &end # # 6 ASN HD2+ 6 ASN HN 4.50 (# 714:10 Unique) &rst ixpk= 714, iat= -1, 73, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 82, 83, &end # # 27 ILE HN 28 LEU HN 3.50 (# 715:10 Unique) &rst ixpk= 715, iat= 405, 424, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 39 SER HN 37 LYS HN 4.50 (# 717:10 Unique) &rst ixpk= 717, iat= 626, 585, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 162 PHE HN 161 GLU HN 3.50 (# 719:10 Unique) &rst ixpk= 719, iat=2563,2548, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 7 VAL HN 6 ASN HN 4.50 (# 722:10 Unique) &rst ixpk= 722, iat= 87, 73, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 162 PHE HD 161 GLU HN 4.50 (# 723:10 Unique) &rst ixpk= 723, iat= -1,2548, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2571,2579, &end # # 6 ASN HD2- 6 ASN HN 4.50 (# 724:10 Unique) &rst ixpk= 724, iat= -1, 73, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 82, 83, &end # # 90 ASN HN 89 ILE HN 3.50 (# 725:10 Unique) &rst ixpk= 725, iat=1449,1430, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 50 PHE HD 89 ILE HN 6.00 (# 727:10 Unique) &rst ixpk= 727, iat= -1,1430, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 795, 803, &end # # 177 THR HN 176 PHE HN 4.50 (# 728:10 Unique) &rst ixpk= 728, iat=2834,2814, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 143 GLN HN 141 HIS HN 6.00 (# 729:10 Unique) &rst ixpk= 729, iat=2267,2230, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:730 33 ASP HN 3.50 (# 730:10 Single Ambig) &rst ixpk= 730, iat= -1, 516, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 528, 494, &end # # 142 PHE HN 141 HIS HN 3.50 (# 731:10 Unique) &rst ixpk= 731, iat=2247,2230, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:732 176 PHE HN 4.50 (# 732:10 Single Ambig) &rst ixpk= 732, iat= -1,2814, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2795,2848, &end # # 0 AMB 10-2:733 33 ASP HN 4.50 (# 733:10 Single Ambig) &rst ixpk= 733, iat= -1, 516, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 475, 544, &end # # 176 PHE HD 176 PHE HN 4.50 (# 734:10 Unique) &rst ixpk= 734, iat= -1,2814, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2822,2830, &end # # 0 AMB 10-2:735 169 PHE HN 4.50 (# 735:10 Single Ambig) &rst ixpk= 735, iat= -1,2685, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2720,2671, &end # # 37 LYS HN 36 LYS HN 3.50 (# 736:10 Preassigned) &rst ixpk= 736, iat= 585, 563, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 37 LYS HN 38 LEU HN 3.50 (# 737:10 Unique) &rst ixpk= 737, iat= 585, 607, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:738 36 LYS HN 6.00 (# 738:10 Single Ambig) &rst ixpk= 738, iat= -1, 563, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 528, 494, &end # # 157 LYS HN 156 SER HN 4.50 (# 739:10 Unique) &rst ixpk= 739, iat=2491,2480, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 142 PHE HN 140 LYS HN 6.00 (# 740:10 Unique) &rst ixpk= 740, iat=2247,2208, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 38 LEU HN 36 LYS HN 6.00 (# 741:10 Unique) &rst ixpk= 741, iat= 607, 563, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 35 MET HN 36 LYS HN 4.50 (# 743:10 Preassigned) &rst ixpk= 743, iat= 544, 563, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 169 PHE HD 169 PHE HN 3.50 (# 744:10 Unique) &rst ixpk= 744, iat= -1,2685, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2693,2701, &end # # 39 SER HN 38 LEU HN 3.50 (# 745:10 Unique) &rst ixpk= 745, iat= 626, 607, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:747 38 LEU HN 4.50 (# 747:10 Single Ambig) &rst ixpk= 747, iat= -1, 607, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 726,2894,2895, &end # # 0 AMB 10-2:749 156 SER HN 4.50 (# 749:10 Single Ambig) &rst ixpk= 749, iat= -1,2480, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2470,2573,2577, &end # # 0 AMB 10-2:750 140 LYS HN 6.00 (# 750:10 Single Ambig) &rst ixpk= 750, iat= -1,2208, r1= 0.00, r2= 1.80, r3= 7.85, r4= 8.60, igr1=2255,2263,2243,2279,2280, &end # # 162 PHE HD 156 SER HN 4.50 (# 751:10 Unique) &rst ixpk= 751, iat= -1,2480, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2571,2579, &end # # 0 AMB 10-2:752 54 TYR HN 4.50 (# 752:10 Single Ambig) &rst ixpk= 752, iat= -1, 843, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 853, 858,1471,1480, &end # # 54 TYR HD 54 TYR HN 3.50 (# 753:10 Unique) &rst ixpk= 753, iat= -1, 843, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 851, 860, &end # # 156 SER HG 156 SER HN 4.50 (# 754:10 Unique) &rst ixpk= 754, iat=2487,2480, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 54 TYR HA 54 TYR HN 3.50 (# 755:10 Unique) &rst ixpk= 755, iat= 845, 843, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 133 ARG HA 156 SER HN 6.00 (# 756:10 Unique) &rst ixpk= 756, iat=2094,2480, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 102 GLY HN 101 LEU HN 3.50 (# 757:10 Unique) &rst ixpk= 757, iat=1648,1629, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 98 ARG HN 101 LEU HN 4.50 (# 758:10 Unique) &rst ixpk= 758, iat=1575,1629, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 103 ALA HN 101 LEU HN 3.50 (# 759:10 Unique) &rst ixpk= 759, iat=1655,1629, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 134 TYR HB2 134 TYR HN 3.50 (# 760:10 Preassigned) &rst ixpk= 760, iat=2120,2116, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 134 TYR HB3 134 TYR HN 4.50 (# 761:10 Unique) &rst ixpk= 761, iat=2121,2116, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 10 VAL HA 11 PHE HN 3.50 (# 763:10 Unique) &rst ixpk= 763, iat= 136, 150, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:764 112 ILE HN 6.00 (# 764:10 Single Ambig) &rst ixpk= 764, iat= -1,1796, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2120, 154, 155, &end # # 11 PHE QB 11 PHE HN 3.50 (# 765:10 Unique) &rst ixpk= 765, iat= -1, 150, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 154, 155, &end # # 0 AMB 10-2:766 112 ILE HN 4.50 (# 766:10 Single Ambig) &rst ixpk= 766, iat= -1,1796, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1802,1803,1804, 174,1844,1845, &end # # 112 ILE HB 112 ILE HN 3.50 (# 767:10 Unique) &rst ixpk= 767, iat=1800,1796, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 110 VAL HA 110 VAL HN 4.50 (# 768:10 Unique) &rst ixpk= 768, iat=1763,1761, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:772 103 ALA HN 6.00 (# 772:10 Single Ambig) &rst ixpk= 772, iat= -1,1655, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1557,1667, &end # # 102 GLY HA+ 103 ALA HN 3.50 (# 773:10 Preassigned) &rst ixpk= 773, iat= -1,1655, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1650,1651, &end # # 19 LEU HA 19 LEU HN 3.50 (# 774:10 Unique) &rst ixpk= 774, iat= 271, 269, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 100 GLU HA 103 ALA HN 6.00 (# 775:10 Unique) &rst ixpk= 775, iat=1616,1655, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:776 19 LEU HN 3.50 (# 776:10 Single Ambig) &rst ixpk= 776, iat= -1, 269, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 262, 263, 260, &end # # 162 PHE HB+ 135 ILE HN 4.50 (# 777:10 Unique) &rst ixpk= 777, iat= -1,2137, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2567,2568, &end # # 0 AMB 10-2:778 19 LEU HN 4.50 (# 778:10 Single Ambig) &rst ixpk= 778, iat= -1, 269, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 232, 233, 241, &end # # 18 SER HB- 19 LEU HN 4.50 (# 779:10 Unique) &rst ixpk= 779, iat= -1, 269, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 262, 263, &end # # 102 GLY HA- 103 ALA HN 3.50 (# 780:10 Unique) &rst ixpk= 780, iat= -1,1655, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1650,1651, &end # # 103 ALA HA 103 ALA HN 3.50 (# 781:10 Unique) &rst ixpk= 781, iat=1657,1655, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 134 TYR HB2 135 ILE HN 4.50 (# 782:10 Unique) &rst ixpk= 782, iat=2120,2137, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:783 103 ALA HN 4.50 (# 783:10 Single Ambig) &rst ixpk= 783, iat= -1,1655, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 951, 952, 951, 952, &end # # 134 TYR HB3 135 ILE HN 4.50 (# 784:10 Unique) &rst ixpk= 784, iat=2121,2137, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 8 ASP HB2 110 VAL HN 6.00 (# 785:10 Unique) &rst ixpk= 785, iat= 107,1761, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:786 19 LEU HN 6.00 (# 786:10 Single Ambig) &rst ixpk= 786, iat= -1, 269, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1= 243, 244, 335, 336, &end # # 0 AMB 10-2:787 103 ALA HN 4.50 (# 787:10 Single Ambig) &rst ixpk= 787, iat= -1,1655, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1606,1607,1634, &end # # 0 AMB 10-2:789 11 PHE HN 6.00 (# 789:10 Single Ambig) &rst ixpk= 789, iat= -1, 150, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1800, 175, &end # # 0 AMB 10-2:790 103 ALA HN 6.00 (# 790:10 Single Ambig) &rst ixpk= 790, iat= -1,1655, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1603,1604,1618,1619,1618,1619, &end # # 40 ASN HA 43 TYR HN 6.00 (# 791:10 Unique) &rst ixpk= 791, iat= 639, 676, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 62 ASP HA 62 ASP HN 4.50 (# 795:10 Unique) &rst ixpk= 795, iat= 980, 978, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 61 SER HA 62 ASP HN 4.50 (# 797:10 Unique) &rst ixpk= 797, iat= 969, 978, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 147 SER HA 148 GLN HN 4.50 (# 798:10 Unique) &rst ixpk= 798, iat=2337,2346, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 61 SER HB+ 62 ASP HN 4.50 (# 799:10 Unique) &rst ixpk= 799, iat= -1, 978, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 971, 972, &end # # 147 SER QB 148 GLN HN 3.50 (# 800:10 Unique) &rst ixpk= 800, iat= -1,2346, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2339,2340, &end # # 42 SER QB 43 TYR HN 4.50 (# 801:10 Unique) &rst ixpk= 801, iat= -1, 676, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 669, 670, &end # # 61 SER HB- 62 ASP HN 4.50 (# 802:10 Unique) &rst ixpk= 802, iat= -1, 978, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 971, 972, &end # # 145 LYS HA 148 GLN HN 3.50 (# 803:10 Unique) &rst ixpk= 803, iat=2300,2346, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 62 ASP HB2 62 ASP HN 4.50 (# 804:10 Preassigned) &rst ixpk= 804, iat= 982, 978, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 142 PHE HB3 148 GLN HN 6.00 (# 805:10 Unique) &rst ixpk= 805, iat=2252,2346, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 58 PHE HB- 62 ASP HN 6.00 (# 806:10 Unique) &rst ixpk= 806, iat= -1, 978, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 919, 920, &end # # 0 AMB 10-2:807 62 ASP HN 4.50 (# 807:10 Single Ambig) &rst ixpk= 807, iat= -1, 978, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 939, 940, 951, 952, 951, 952, &end # # 43 TYR HB2 43 TYR HN 3.50 (# 808:10 Unique) &rst ixpk= 808, iat= 680, 676, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:809 62 ASP HN 3.50 (# 809:10 Single Ambig) &rst ixpk= 809, iat= -1, 978, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 983, 939, 940, &end # # 148 GLN HG- 148 GLN HN 4.50 (# 811:10 Unique) &rst ixpk= 811, iat= -1,2346, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2353,2354, &end # # 43 TYR HB3 43 TYR HN 3.50 (# 812:10 Preassigned) &rst ixpk= 812, iat= 681, 676, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 48 VAL HA 48 VAL HN 4.50 (# 813:10 Unique) &rst ixpk= 813, iat= 756, 754, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 48 VAL HA 55 LYS HN 6.00 (# 814:10 Unique) &rst ixpk= 814, iat= 756, 864, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 10 VAL HA 48 VAL HN 6.00 (# 815:10 Unique) &rst ixpk= 815, iat= 136, 754, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 48 VAL HB 48 VAL HN 3.50 (# 816:10 Unique) &rst ixpk= 816, iat= 758, 754, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:817 55 LYS HN 4.50 (# 817:10 Single Ambig) &rst ixpk= 817, iat= -1, 864, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 792, 907, 908, &end # # 54 TYR HB+ 55 LYS HN 4.50 (# 818:10 Unique) &rst ixpk= 818, iat= -1, 864, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 847, 848, &end # # 10 VAL HA 10 VAL HN 4.50 (# 819:10 Unique) &rst ixpk= 819, iat= 136, 134, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 55 LYS HA 55 LYS HN 4.50 (# 820:10 Unique) &rst ixpk= 820, iat= 866, 864, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 56 THR HA 55 LYS HN 6.00 (# 821:10 Unique) &rst ixpk= 821, iat= 888, 864, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:822 55 LYS HN 6.00 (# 822:10 Single Ambig) &rst ixpk= 822, iat= -1, 864, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1= 836, 837, 834, &end # # 50 PHE HB2 55 LYS HN 4.50 (# 823:10 Unique) &rst ixpk= 823, iat= 791, 864, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 15 GLY HA+ 50 PHE HN 6.00 (# 825:10 Unique) &rst ixpk= 825, iat= -1, 787, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 223, 224, &end # # 4 LYS HA 4 LYS HN 6.00 (# 829:10 Unique) &rst ixpk= 829, iat= 46, 44, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 49 GLN HA 50 PHE HN 3.50 (# 831:10 Preassigned) &rst ixpk= 831, iat= 772, 787, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 14 ASP HA 50 PHE HN 4.50 (# 833:10 Unique) &rst ixpk= 833, iat= 211, 787, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:834 50 PHE HN 4.50 (# 834:10 Single Ambig) &rst ixpk= 834, iat= -1, 787, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 791, 193, 194, &end # # 50 PHE HB3 50 PHE HN 4.50 (# 835:10 Unique) &rst ixpk= 835, iat= 792, 787, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 49 GLN QG 50 PHE HN 3.50 (# 837:10 Unique) &rst ixpk= 837, iat= -1, 787, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 777, 778, &end # # 120 THR HB 121 ASP HN 4.50 (# 838:10 Unique) &rst ixpk= 838, iat=1915,1925, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:839 52 THR HN 4.50 (# 839:10 Single Ambig) &rst ixpk= 839, iat= -1, 818, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 809,1334, &end # # 120 THR HA 121 ASP HN 4.50 (# 840:10 Unique) &rst ixpk= 840, iat=1913,1925, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 52 THR HA 52 THR HN 4.50 (# 841:10 Unique) &rst ixpk= 841, iat= 820, 818, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:842 187 GLU HN 3.50 (# 842:10 Single Ambig) &rst ixpk= 842, iat= -1,3018, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=3001,2985, &end # # 52 THR HB 52 THR HN 3.50 (# 843:10 Unique) &rst ixpk= 843, iat= 822, 818, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 51 SER HB+ 52 THR HN 3.50 (# 844:10 Unique) &rst ixpk= 844, iat= -1, 818, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 811, 812, &end # # 51 SER HB- 52 THR HN 3.50 (# 845:10 Unique) &rst ixpk= 845, iat= -1, 818, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 811, 812, &end # # 119 ALA MB 121 ASP HN 3.50 (# 846:10 Unique) &rst ixpk= 846, iat= -1,1925, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1905,1906,1907, &end # # 121 ASP HB- 121 ASP HN 3.50 (# 847:10 Unique) &rst ixpk= 847, iat= -1,1925, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1929,1930, &end # # 186 ILE MG2 187 GLU HN 3.50 (# 848:10 Unique) &rst ixpk= 848, iat= -1,3018, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=3005,3006,3007, &end # # 187 GLU HA 187 GLU HN 3.50 (# 850:10 Unique) &rst ixpk= 850, iat=3020,3018, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 49 GLN HA 13 PHE HN 4.50 (# 851:10 Unique) &rst ixpk= 851, iat= 772, 189, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 23 GLU HA 20 GLN HN 6.00 (# 852:10 Unique) &rst ixpk= 852, iat= 333, 288, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 11 PHE QB 13 PHE HN 4.50 (# 853:10 Unique) &rst ixpk= 853, iat= -1, 189, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 154, 155, &end # # 0 AMB 10-2:854 13 PHE HN 3.50 (# 854:10 Single Ambig) &rst ixpk= 854, iat= -1, 189, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 193, 194, 193, 194, &end # # 24 PHE HB2 20 GLN HN 4.50 (# 855:10 Unique) &rst ixpk= 855, iat= 350, 288, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 62 ASP HA 59 ASP HN 6.00 (# 857:10 Unique) &rst ixpk= 857, iat= 980, 935, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 19 LEU HA 20 GLN HN 3.50 (# 858:10 Unique) &rst ixpk= 858, iat= 271, 288, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 118 GLU HA 119 ALA HN 2.70 (# 859:10 Preassigned) &rst ixpk= 859, iat=1888,1901, r1= 0.00, r2= 1.80, r3= 2.70, r4= 3.45, &end # # 0 AMB 10-2:860 20 GLN HN 4.50 (# 860:10 Single Ambig) &rst ixpk= 860, iat= -1, 288, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1= 306, 307, 306, 307, 348, &end # # 58 PHE HB- 59 ASP HN 3.50 (# 861:10 Unique) &rst ixpk= 861, iat= -1, 935, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 919, 920, &end # # 85 THR HB 119 ALA HN 6.00 (# 862:10 Unique) &rst ixpk= 862, iat=1383,1901, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 59 ASP HB+ 59 ASP HN 3.50 (# 863:10 Unique) &rst ixpk= 863, iat= -1, 935, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 939, 940, &end # # 118 GLU HG+ 119 ALA HN 4.50 (# 864:10 Unique) &rst ixpk= 864, iat= -1,1901, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1893,1894, &end # # 20 GLN HG- 20 GLN HN 3.50 (# 865:10 Unique) &rst ixpk= 865, iat= -1, 288, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 295, 296, &end # # 118 GLU HB3 119 ALA HN 3.50 (# 866:10 Unique) &rst ixpk= 866, iat=1891,1901, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:868 59 ASP HN 3.50 (# 868:10 Single Ambig) &rst ixpk= 868, iat= -1, 935, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 917, 937, &end # # 137 GLY HA+ 138 ILE HN 3.50 (# 869:10 Unique) &rst ixpk= 869, iat= -1,2182, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2177,2178, &end # # 0 AMB 10-2:870 91 TYR HN 4.50 (# 870:10 Single Ambig) &rst ixpk= 870, iat= -1,1463, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1451,1415,1416, &end # # 91 TYR HA 91 TYR HN 3.50 (# 871:10 Unique) &rst ixpk= 871, iat=1465,1463, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 87 GLY HA- 91 TYR HN 6.00 (# 872:10 Unique) &rst ixpk= 872, iat= -1,1463, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1415,1416, &end # # 0 AMB 10-2:873 59 ASP HN 3.50 (# 873:10 Single Ambig) &rst ixpk= 873, iat= -1, 935, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 982, 919, 920, &end # # 92 VAL HA 91 TYR HN 6.00 (# 874:10 Unique) &rst ixpk= 874, iat=1486,1463, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 89 ILE HA 91 TYR HN 4.50 (# 875:10 Unique) &rst ixpk= 875, iat=1432,1463, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 59 ASP HB- 59 ASP HN 3.50 (# 876:10 Unique) &rst ixpk= 876, iat= -1, 935, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 939, 940, &end # # 0 AMB 10-2:877 91 TYR HN 3.50 (# 877:10 Single Ambig) &rst ixpk= 877, iat= -1,1463, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1468,1422, &end # # 90 ASN QB 91 TYR HN 3.50 (# 878:10 Unique) &rst ixpk= 878, iat= -1,1463, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1453,1454, &end # # 91 TYR HB2 91 TYR HN 3.50 (# 879:10 Unique) &rst ixpk= 879, iat=1467,1463, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:880 138 ILE HN 4.50 (# 880:10 Single Ambig) &rst ixpk= 880, iat= -1,2182, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2195,2196,2197,2162,2163,2164, &end # # 92 VAL HB 91 TYR HN 6.00 (# 881:10 Unique) &rst ixpk= 881, iat=1488,1463, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 95 GLU QG 91 TYR HN 6.00 (# 883:10 Unique) &rst ixpk= 883, iat= -1,1463, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1531,1532, &end # # 68 ASP HA 71 ALA HN 6.00 (# 884:10 Unique) &rst ixpk= 884, iat=1097,1133, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:885 86 PHE HN 4.50 (# 885:10 Single Ambig) &rst ixpk= 885, iat= -1,1393, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1415,1416,1950,1951, &end # # 70 ASP HA 71 ALA HN 3.50 (# 886:10 Unique) &rst ixpk= 886, iat=1123,1133, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 71 ALA HA 71 ALA HN 3.50 (# 887:10 Unique) &rst ixpk= 887, iat=1135,1133, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 86 PHE HA 86 PHE HN 3.50 (# 888:10 Unique) &rst ixpk= 888, iat=1395,1393, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 84 ASN HB3 86 PHE HN 6.00 (# 889:10 Unique) &rst ixpk= 889, iat=1370,1393, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 85 THR HB 86 PHE HN 4.50 (# 890:10 Unique) &rst ixpk= 890, iat=1383,1393, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:891 86 PHE HN 3.50 (# 891:10 Single Ambig) &rst ixpk= 891, iat= -1,1393, r1= 0.00, r2= 1.80, r3= 4.58, r4= 5.33, igr1=1397,1929,1930,1929,1930, &end # # 0 AMB 10-2:892 71 ALA HN 3.50 (# 892:10 Single Ambig) &rst ixpk= 892, iat= -1,1133, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1125,1126,1099,1100, &end # # 119 ALA MB 86 PHE HN 4.50 (# 893:10 Unique) &rst ixpk= 893, iat= -1,1393, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1905,1906,1907, &end # # 70 ASP HB- 71 ALA HN 3.50 (# 894:10 Unique) &rst ixpk= 894, iat= -1,1133, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1125,1126, &end # # 85 THR HG1 86 PHE HN 6.00 (# 895:10 Unique) &rst ixpk= 895, iat=1389,1393, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:896 30 PHE HN 3.50 (# 896:10 Single Ambig) &rst ixpk= 896, iat= -1, 455, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 445, 385, &end # # 0 AMB 10-2:897 30 PHE HN 3.50 (# 897:10 Single Ambig) &rst ixpk= 897, iat= -1, 455, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 407, 426, &end # # 30 PHE QB 30 PHE HN 3.50 (# 898:10 Preassigned) &rst ixpk= 898, iat= -1, 455, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 459, 460, &end # # 0 AMB 10-2:899 30 PHE HN 6.00 (# 899:10 Single Ambig) &rst ixpk= 899, iat= -1, 455, r1= 0.00, r2= 1.80, r3= 7.85, r4= 8.60, igr1= 415, 416,1847,1848,1849, &end # # 29 ASP HB- 30 PHE HN 3.50 (# 900:10 Unique) &rst ixpk= 900, iat= -1, 455, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 447, 448, &end # # 31 MET HG+ 30 PHE HN 4.50 (# 901:10 Unique) &rst ixpk= 901, iat= -1, 455, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 482, 483, &end # # 81 LEU HA 82 LEU HN 4.50 (# 902:10 Preassigned) &rst ixpk= 902, iat=1315,1332, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 184 TYR HA 186 ILE HN 6.00 (# 907:10 Unique) &rst ixpk= 907, iat=2964,2999, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 82 LEU HA 82 LEU HN 4.50 (# 908:10 Preassigned) &rst ixpk= 908, iat=1334,1332, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 106 ASP HA 107 ALA HN 3.50 (# 909:10 Unique) &rst ixpk= 909, iat=1705,1715, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 20 GLN HA 23 GLU HN 6.00 (# 910:10 Unique) &rst ixpk= 910, iat= 290, 331, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 7 VAL HA 107 ALA HN 6.00 (# 911:10 Unique) &rst ixpk= 911, iat= 89,1715, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 22 ASP HA 23 GLU HN 4.50 (# 912:10 Unique) &rst ixpk= 912, iat= 321, 331, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 154 PHE HA 155 ALA HN 4.50 (# 913:10 Unique) &rst ixpk= 913, iat=2452,2470, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 107 ALA HA 107 ALA HN 3.50 (# 914:10 Preassigned) &rst ixpk= 914, iat=1717,1715, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 185 VAL HA 186 ILE HN 3.50 (# 915:10 Unique) &rst ixpk= 915, iat=2985,2999, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 26 LYS HA 27 ILE HN 4.50 (# 916:10 Unique) &rst ixpk= 916, iat= 385, 405, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 24 PHE HA 27 ILE HN 3.50 (# 917:10 Unique) &rst ixpk= 917, iat= 348, 405, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 74 LYS HA 76 VAL HN 4.50 (# 918:10 Unique) &rst ixpk= 918, iat=1183,1220, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:919 23 GLU HN 4.50 (# 919:10 Single Ambig) &rst ixpk= 919, iat= -1, 331, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1= 306, 307, 306, 307, 348, &end # # 76 VAL HA 76 VAL HN 3.50 (# 920:10 Preassigned) &rst ixpk= 920, iat=1222,1220, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 75 HIS HB+ 76 VAL HN 4.50 (# 921:10 Unique) &rst ixpk= 921, iat= -1,1220, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1207,1208, &end # # 0 AMB 10-2:922 27 ILE HN 4.50 (# 922:10 Single Ambig) &rst ixpk= 922, iat= -1, 405, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 333, 459, 460, &end # # 23 GLU HA 23 GLU HN 3.50 (# 923:10 Unique) &rst ixpk= 923, iat= 333, 331, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 25 GLN HA 27 ILE HN 4.50 (# 924:10 Unique) &rst ixpk= 924, iat= 368, 405, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 75 HIS HB- 76 VAL HN 4.50 (# 926:10 Unique) &rst ixpk= 926, iat= -1,1220, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1207,1208, &end # # 24 PHE HB3 23 GLU HN 4.50 (# 927:10 Unique) &rst ixpk= 927, iat= 351, 331, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 22 ASP HB- 23 GLU HN 3.50 (# 928:10 Unique) &rst ixpk= 928, iat= -1, 331, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 323, 324, &end # # 106 ASP HB- 107 ALA HN 4.50 (# 929:10 Unique) &rst ixpk= 929, iat= -1,1715, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1707,1708, &end # # 0 AMB 10-2:930 23 GLU HN 4.50 (# 930:10 Single Ambig) &rst ixpk= 930, iat= -1, 331, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 350, 373, 374, &end # # 6 ASN HB- 107 ALA HN 4.50 (# 931:10 Unique) &rst ixpk= 931, iat= -1,1715, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 77, 78, &end # # 0 AMB 10-2:932 23 GLU HN 4.50 (# 932:10 Single Ambig) &rst ixpk= 932, iat= -1, 331, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 370, 371, 309, 310, &end # # 185 VAL HB 186 ILE HN 3.50 (# 933:10 Unique) &rst ixpk= 933, iat=2987,2999, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 27 ILE HB 27 ILE HN 3.50 (# 937:10 Preassigned) &rst ixpk= 937, iat= 409, 405, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 130 ASP HA 131 ILE HN 3.50 (# 939:10 Unique) &rst ixpk= 939, iat=2044,2054, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 128 ALA HA 131 ILE HN 4.50 (# 940:10 Unique) &rst ixpk= 940, iat=2012,2054, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:941 155 ALA HN 3.50 (# 941:10 Single Ambig) &rst ixpk= 941, iat= -1,2470, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2472,2413, &end # # 0 AMB 10-2:942 155 ALA HN 3.50 (# 942:10 Single Ambig) &rst ixpk= 942, iat= -1,2470, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2413,2430,2529, &end # # 0 AMB 10-2:943 131 ILE HN 4.50 (# 943:10 Single Ambig) &rst ixpk= 943, iat= -1,2054, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=2022,2024,2025,2024,2025, &end # # 0 AMB 10-2:944 82 LEU HN 4.50 (# 944:10 Preassigned) &rst ixpk= 944, iat= -1,1332, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 822, 232, 233, &end # # 131 ILE HA 131 ILE HN 3.50 (# 945:10 Preassigned) &rst ixpk= 945, iat=2056,2054, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 27 ILE HA 27 ILE HN 3.50 (# 946:10 Unique) &rst ixpk= 946, iat= 407, 405, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 130 ASP HB+ 131 ILE HN 4.50 (# 947:10 Unique) &rst ixpk= 947, iat= -1,2054, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2046,2047, &end # # 154 PHE HB- 155 ALA HN 3.50 (# 948:10 Unique) &rst ixpk= 948, iat= -1,2470, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2454,2455, &end # # 162 PHE HB- 155 ALA HN 6.00 (# 949:10 Unique) &rst ixpk= 949, iat= -1,2470, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2567,2568, &end # # 0 AMB 10-2:950 27 ILE HN 6.00 (# 950:10 Single Ambig) &rst ixpk= 950, iat= -1, 405, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1= 350, 373, 374, &end # # 81 LEU HA 81 LEU HN 3.50 (# 951:10 Unique) &rst ixpk= 951, iat=1315,1313, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 98 ARG HA 98 ARG HN 3.50 (# 952:10 Unique) &rst ixpk= 952, iat=1577,1575, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 97 PHE HA 98 ARG HN 3.50 (# 953:10 Unique) &rst ixpk= 953, iat=1557,1575, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:954 81 LEU HN 4.50 (# 954:10 Single Ambig) &rst ixpk= 954, iat= -1,1313, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 809,1334, 223, 224, &end # # 0 AMB 10-2:955 98 ARG HN 6.00 (# 955:10 Single Ambig) &rst ixpk= 955, iat= -1,1575, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1=1601,1526,1650,1651, &end # # 16 SER HA 81 LEU HN 3.50 (# 957:10 Unique) &rst ixpk= 957, iat= 230,1313, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 96 VAL HA 98 ARG HN 4.50 (# 958:10 Unique) &rst ixpk= 958, iat=1541,1575, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 17 MET HA 81 LEU HN 4.50 (# 959:10 Unique) &rst ixpk= 959, iat= 241,1313, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 51 SER HB+ 81 LEU HN 4.50 (# 960:10 Unique) &rst ixpk= 960, iat= -1,1313, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 811, 812, &end # # 51 SER HB- 81 LEU HN 4.50 (# 961:10 Unique) &rst ixpk= 961, iat= -1,1313, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 811, 812, &end # # 0 AMB 10-2:962 98 ARG HN 4.50 (# 962:10 Single Ambig) &rst ixpk= 962, iat= -1,1575, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1585,1586,1657, &end # # 97 PHE HB+ 98 ARG HN 4.50 (# 963:10 Unique) &rst ixpk= 963, iat= -1,1575, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1559,1560, &end # # 0 AMB 10-2:964 98 ARG HN 4.50 (# 964:10 Single Ambig) &rst ixpk= 964, iat= -1,1575, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1585,1586, 939, 940, 951, 952, &end # # 0 AMB 10-2:965 81 LEU HN 4.50 (# 965:10 Single Ambig) &rst ixpk= 965, iat= -1,1313, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 232, 233, 822, &end # # 0 AMB 10-2:966 98 ARG HN 4.50 (# 966:10 Single Ambig) &rst ixpk= 966, iat= -1,1575, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1559,1560,1752,1753, &end # # 0 AMB 10-2:967 81 LEU HN 4.50 (# 967:10 Single Ambig) &rst ixpk= 967, iat= -1,1313, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 246, 247,1282,1283, &end # # 0 AMB 10-2:968 81 LEU HN 3.50 (# 968:10 Single Ambig) &rst ixpk= 968, iat= -1,1313, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1280,1279, &end # # 98 ARG HB+ 98 ARG HN 3.50 (# 969:10 Unique) &rst ixpk= 969, iat= -1,1575, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1579,1580, &end # # 0 AMB 10-2:970 81 LEU HN 4.50 (# 970:10 Single Ambig) &rst ixpk= 970, iat= -1,1313, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 243, 244, 243, 244, &end # # 174 ASP HA 175 LEU HN 4.50 (# 971:10 Unique) &rst ixpk= 971, iat=2785,2795, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 175 LEU HA 175 LEU HN 3.50 (# 973:10 Unique) &rst ixpk= 973, iat=2797,2795, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:974 175 LEU HN 4.50 (# 974:10 Single Ambig) &rst ixpk= 974, iat= -1,2795, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2722,2763,2838, &end # # 172 LEU HA 175 LEU HN 4.50 (# 975:10 Unique) &rst ixpk= 975, iat=2744,2795, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 176 PHE HB+ 175 LEU HN 4.50 (# 976:10 Unique) &rst ixpk= 976, iat= -1,2795, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2818,2819, &end # # 174 ASP HB2 175 LEU HN 4.50 (# 977:10 Unique) &rst ixpk= 977, iat=2787,2795, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 174 ASP HB3 175 LEU HN 4.50 (# 978:10 Unique) &rst ixpk= 978, iat=2788,2795, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 60 PHE HA 63 TYR HN 4.50 (# 979:10 Unique) &rst ixpk= 979, iat= 949, 990, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:980 63 TYR HN 3.50 (# 980:10 Single Ambig) &rst ixpk= 980, iat= -1, 990, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 994, 995, 992, &end # # 62 ASP HA 63 TYR HN 4.50 (# 981:10 Unique) &rst ixpk= 981, iat= 980, 990, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 61 SER HA 63 TYR HN 6.00 (# 982:10 Unique) &rst ixpk= 982, iat= 969, 990, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 177 THR HB 178 GLU HN 3.50 (# 984:10 Unique) &rst ixpk= 984, iat=2838,2848, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 178 GLU HA 178 GLU HN 3.50 (# 985:10 Unique) &rst ixpk= 985, iat=2850,2848, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 63 TYR HB+ 63 TYR HN 3.50 (# 986:10 Unique) &rst ixpk= 986, iat= -1, 990, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 994, 995, &end # # 63 TYR HB- 63 TYR HN 3.50 (# 987:10 Unique) &rst ixpk= 987, iat= -1, 990, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 994, 995, &end # # 177 THR HA 178 GLU HN 3.50 (# 988:10 Unique) &rst ixpk= 988, iat=2836,2848, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 62 ASP HB2 63 TYR HN 3.50 (# 989:10 Unique) &rst ixpk= 989, iat= 982, 990, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 58 PHE HB- 63 TYR HN 4.50 (# 990:10 Unique) &rst ixpk= 990, iat= -1, 990, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 919, 920, &end # # 0 AMB 10-2:991 63 TYR HN 4.50 (# 991:10 Single Ambig) &rst ixpk= 991, iat= -1, 990, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 951, 952, 951, 952, 939, 940, &end # # 0 AMB 10-2:992 40 ASN HN 4.50 (# 992:10 Single Ambig) &rst ixpk= 992, iat= -1, 637, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 641, 642, 680, &end # # 62 ASP HB3 63 TYR HN 4.50 (# 993:10 Unique) &rst ixpk= 993, iat= 983, 990, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 178 GLU HG+ 178 GLU HN 4.50 (# 994:10 Unique) &rst ixpk= 994, iat= -1,2848, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2855,2856, &end # # 0 AMB 10-2:995 63 TYR HN 4.50 (# 995:10 Single Ambig) &rst ixpk= 995, iat= -1, 990, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=1015, 701, 702, 701, 702, &end # # 178 GLU QB 178 GLU HN 2.70 (# 996:10 Unique) &rst ixpk= 996, iat= -1,2848, r1= 0.00, r2= 1.80, r3= 3.03, r4= 3.78, igr1=2852,2853, &end # # 40 ASN HA 40 ASN HN 4.50 (# 997:10 Unique) &rst ixpk= 997, iat= 639, 637, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 73 LEU HA 74 LYS HN 3.50 (# 1001:10 Unique) &rst ixpk= 1001, iat=1164,1181, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 99 GLU HA 100 GLU HN 6.00 (# 1002:10 Unique) &rst ixpk= 1002, iat=1601,1614, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 39 SER HA 40 ASN HN 4.50 (# 1003:10 Unique) &rst ixpk= 1003, iat= 628, 637, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 175 LEU HA 179 LEU HN 4.50 (# 1004:10 Unique) &rst ixpk= 1004, iat=2797,2863, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 171 LYS HA 172 LEU HN 3.50 (# 1005:10 Unique) &rst ixpk= 1005, iat=2722,2742, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 39 SER QB 40 ASN HN 6.00 (# 1006:10 Unique) &rst ixpk= 1006, iat= -1, 637, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 630, 631, &end # # 176 PHE HA 179 LEU HN 3.50 (# 1007:10 Unique) &rst ixpk= 1007, iat=2816,2863, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 170 GLU HA 172 LEU HN 4.50 (# 1008:10 Unique) &rst ixpk= 1008, iat=2707,2742, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 70 ASP HA 74 LYS HN 6.00 (# 1009:10 Unique) &rst ixpk= 1009, iat=1123,1181, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:1010 74 LYS HN 3.50 (# 1010:10 Single Ambig) &rst ixpk= 1010, iat= -1,1181, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1183,1135, &end # # 0 AMB 10-2:1011 179 LEU HN 4.50 (# 1011:10 Single Ambig) &rst ixpk= 1011, iat= -1,2863, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2855,2856,2855,2856, &end # # 169 PHE HA 172 LEU HN 4.50 (# 1012:10 Unique) &rst ixpk= 1012, iat=2687,2742, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 172 LEU HA 172 LEU HN 3.50 (# 1013:10 Unique) &rst ixpk= 1013, iat=2744,2742, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 70 ASP HB+ 74 LYS HN 6.00 (# 1014:10 Unique) &rst ixpk= 1014, iat= -1,1181, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1125,1126, &end # # 0 AMB 10-2:1015 172 LEU HN 3.50 (# 1015:10 Single Ambig) &rst ixpk= 1015, iat= -1,2742, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2724,2725, 387, 388, 387, 388, &end # # 99 GLU HG- 100 GLU HN 4.50 (# 1016:10 Unique) &rst ixpk= 1016, iat= -1,1614, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1606,1607, &end # # 0 AMB 10-2:1017 179 LEU HN 4.50 (# 1017:10 Single Ambig) &rst ixpk= 1017, iat= -1,2863, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2886,2887,2931,2932, &end # # 0 AMB 10-2:1018 172 LEU HN 4.50 (# 1018:10 Single Ambig) &rst ixpk= 1018, iat= -1,2742, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2724,2725,2709,2710, &end # # 137 GLY HA+ 115 THR HN 4.50 (# 1019:10 Unique) &rst ixpk= 1019, iat= -1,1853, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2177,2178, &end # # 184 TYR HA 184 TYR HN 3.50 (# 1022:10 Unique) &rst ixpk= 1022, iat=2964,2962, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 100 GLU HA 100 GLU HN 4.50 (# 1023:10 Unique) &rst ixpk= 1023, iat=1616,1614, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 115 THR HB 115 THR HN 4.50 (# 1024:10 Unique) &rst ixpk= 1024, iat=1857,1853, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 182 LYS HA 184 TYR HN 4.50 (# 1025:10 Unique) &rst ixpk= 1025, iat=2923,2962, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:1026 184 TYR HN 3.50 (# 1026:10 Single Ambig) &rst ixpk= 1026, iat= -1,2962, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2901,2945, &end # # 0 AMB 10-2:1027 184 TYR HN 4.50 (# 1027:10 Single Ambig) &rst ixpk= 1027, iat= -1,2962, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2953,2954,2906,2907, &end # # 184 TYR QB 184 TYR HN 3.50 (# 1028:10 Preassigned) &rst ixpk= 1028, iat= -1,2962, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2966,2967, &end # # 0 AMB 10-2:1029 115 THR HN 4.50 (# 1029:10 Single Ambig) &rst ixpk= 1029, iat= -1,1853, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 213, 214, 213, 214, &end # # 100 GLU QG 100 GLU HN 4.50 (# 1030:10 Unique) &rst ixpk= 1030, iat= -1,1614, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1621,1622, &end # # 137 GLY HA- 115 THR HN 4.50 (# 1031:10 Unique) &rst ixpk= 1031, iat= -1,1853, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2177,2178, &end # # 185 VAL HB 184 TYR HN 6.00 (# 1032:10 Unique) &rst ixpk= 1032, iat=2987,2962, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:1033 100 GLU HN 3.50 (# 1033:10 Single Ambig) &rst ixpk= 1033, iat= -1,1614, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1618,1619,1618,1619,1603,1604, &end # # 125 ILE HA 127 ALA HN 4.50 (# 1034:10 Unique) &rst ixpk= 1034, iat=1971,2000, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 128 ALA HA 127 ALA HN 6.00 (# 1038:10 Unique) &rst ixpk= 1038, iat=2012,2000, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 7 VAL HA 108 THR HN 3.50 (# 1039:10 Unique) &rst ixpk= 1039, iat= 89,1725, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1041 127 ALA HN 3.50 (# 1041:10 Single Ambig) &rst ixpk= 1041, iat= -1,2000, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1990,1451, &end # # 107 ALA HA 108 THR HN 3.50 (# 1042:10 Preassigned) &rst ixpk= 1042, iat=1717,1725, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1043 92 VAL HN 4.50 (# 1043:10 Single Ambig) &rst ixpk= 1043, iat= -1,1484, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1451,1415,1416, &end # # 127 ALA HA 127 ALA HN 3.50 (# 1044:10 Unique) &rst ixpk= 1044, iat=2002,2000, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 108 THR HA 108 THR HN 3.50 (# 1045:10 Unique) &rst ixpk= 1045, iat=1727,1725, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 91 TYR HA 92 VAL HN 4.50 (# 1046:10 Unique) &rst ixpk= 1046, iat=1465,1484, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 108 THR HB 108 THR HN 3.50 (# 1047:10 Unique) &rst ixpk= 1047, iat=1729,1725, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 86 PHE HA 85 THR HN 6.00 (# 1048:10 Unique) &rst ixpk= 1048, iat=1395,1379, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 85 THR HB 85 THR HN 3.50 (# 1049:10 Unique) &rst ixpk= 1049, iat=1383,1379, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 92 VAL HA 92 VAL HN 4.50 (# 1050:10 Preassigned) &rst ixpk= 1050, iat=1486,1484, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 89 ILE HA 92 VAL HN 4.50 (# 1051:10 Unique) &rst ixpk= 1051, iat=1432,1484, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:1052 85 THR HN 4.50 (# 1052:10 Single Ambig) &rst ixpk= 1052, iat= -1,1379, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1929,1930,1397, &end # # 0 AMB 10-2:1053 85 THR HN 3.50 (# 1053:10 Single Ambig) &rst ixpk= 1053, iat= -1,1379, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1381,1929,1930, &end # # 91 TYR HB3 92 VAL HN 3.50 (# 1054:10 Unique) &rst ixpk= 1054, iat=1468,1484, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 126 ASP QB 127 ALA HN 3.50 (# 1055:10 Unique) &rst ixpk= 1055, iat= -1,2000, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1992,1993, &end # # 91 TYR HB2 92 VAL HN 3.50 (# 1056:10 Unique) &rst ixpk= 1056, iat=1467,1484, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 6 ASN HB- 108 THR HN 4.50 (# 1057:10 Unique) &rst ixpk= 1057, iat= -1,1725, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 77, 78, &end # # 125 ILE HB 127 ALA HN 6.00 (# 1058:10 Unique) &rst ixpk= 1058, iat=1973,2000, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 92 VAL HB 92 VAL HN 3.50 (# 1059:10 Unique) &rst ixpk= 1059, iat=1488,1484, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1060 92 VAL HN 4.50 (# 1060:10 Single Ambig) &rst ixpk= 1060, iat= -1,1484, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=1543, 847, 848,1531,1532, &end # # 124 ASN HA 124 ASN HN 4.50 (# 1061:10 Unique) &rst ixpk= 1061, iat=1957,1955, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:1062 85 THR HN 4.50 (# 1062:10 Single Ambig) &rst ixpk= 1062, iat= -1,1379, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1353, 820, &end # # 123 GLY HA+ 124 ASN HN 3.50 (# 1063:10 Unique) &rst ixpk= 1063, iat= -1,1955, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1950,1951, &end # # 123 GLY HA- 124 ASN HN 3.50 (# 1064:10 Unique) &rst ixpk= 1064, iat= -1,1955, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1950,1951, &end # # 124 ASN HB+ 124 ASN HN 4.50 (# 1065:10 Unique) &rst ixpk= 1065, iat= -1,1955, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1959,1960, &end # # 124 ASN HB- 124 ASN HN 4.50 (# 1066:10 Unique) &rst ixpk= 1066, iat= -1,1955, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1959,1960, &end # # 6 ASN HB+ 108 THR HN 4.50 (# 1067:10 Unique) &rst ixpk= 1067, iat= -1,1725, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 77, 78, &end # # 86 PHE HB3 124 ASN HN 6.00 (# 1068:10 Unique) &rst ixpk= 1068, iat=1398,1955, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 38 LEU HA 37 LYS HN 6.00 (# 1071:10 Unique) &rst ixpk= 1071, iat= 609, 585, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:1072 161 GLU HN 4.50 (# 1072:10 Single Ambig) &rst ixpk= 1072, iat= -1,2548, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2565,2493, &end # # 0 AMB 10-2:1073 6 ASN HN 4.50 (# 1073:10 Single Ambig) &rst ixpk= 1073, iat= -1, 73, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 46, 89, &end # # 161 GLU HA 161 GLU HN 3.50 (# 1074:10 Unique) &rst ixpk= 1074, iat=2550,2548, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 107 ALA HA 6 ASN HN 4.50 (# 1075:10 Unique) &rst ixpk= 1075, iat=1717, 73, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:1076 37 LYS HN 4.50 (# 1076:10 Single Ambig) &rst ixpk= 1076, iat= -1, 585, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 518, 630, 631, &end # # 0 AMB 10-2:1077 161 GLU HN 3.50 (# 1077:10 Single Ambig) &rst ixpk= 1077, iat= -1,2548, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2539,2529,2567,2568, &end # # 5 GLY HA+ 6 ASN HN 3.50 (# 1078:10 Unique) &rst ixpk= 1078, iat= -1, 73, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 68, 69, &end # # 36 LYS HA 37 LYS HN 3.50 (# 1079:10 Unique) &rst ixpk= 1079, iat= 565, 585, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 5 GLY HA- 6 ASN HN 3.50 (# 1080:10 Unique) &rst ixpk= 1080, iat= -1, 73, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 68, 69, &end # # 0 AMB 10-2:1081 161 GLU HN 4.50 (# 1081:10 Single Ambig) &rst ixpk= 1081, iat= -1,2548, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2514,2515,2514,2515, &end # # 25 GLN HA 28 LEU HN 4.50 (# 1082:10 Unique) &rst ixpk= 1082, iat= 368, 424, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 28 LEU HA 28 LEU HN 3.50 (# 1083:10 Unique) &rst ixpk= 1083, iat= 426, 424, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1084 28 LEU HN 6.00 (# 1084:10 Single Ambig) &rst ixpk= 1084, iat= -1, 424, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1= 459, 460, 333, &end # # 85 THR HA 89 ILE HN 4.50 (# 1085:10 Unique) &rst ixpk= 1085, iat=1381,1430, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 162 PHE HB- 161 GLU HN 4.50 (# 1086:10 Unique) &rst ixpk= 1086, iat= -1,2548, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2567,2568, &end # # 6 ASN HB+ 6 ASN HN 3.50 (# 1087:10 Unique) &rst ixpk= 1087, iat= -1, 73, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 77, 78, &end # # 29 ASP HB- 28 LEU HN 4.50 (# 1088:10 Unique) &rst ixpk= 1088, iat= -1, 424, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 447, 448, &end # # 158 PRO HB3 161 GLU HN 4.50 (# 1089:10 Unique) &rst ixpk= 1089, iat=2521,2548, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 25 GLN HG- 28 LEU HN 6.00 (# 1090:10 Unique) &rst ixpk= 1090, iat= -1, 424, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 373, 374, &end # # 6 ASN HB- 6 ASN HN 3.50 (# 1091:10 Unique) &rst ixpk= 1091, iat= -1, 73, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 77, 78, &end # # 158 PRO HB2 161 GLU HN 4.50 (# 1092:10 Unique) &rst ixpk= 1092, iat=2520,2548, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 25 GLN HB- 28 LEU HN 6.00 (# 1093:10 Unique) &rst ixpk= 1093, iat= -1, 424, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 370, 371, &end # # 27 ILE HB 28 LEU HN 3.50 (# 1094:10 Unique) &rst ixpk= 1094, iat= 409, 424, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 86 PHE HA 89 ILE HN 4.50 (# 1095:10 Unique) &rst ixpk= 1095, iat=1395,1430, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 89 ILE HA 89 ILE HN 3.50 (# 1096:10 Preassigned) &rst ixpk= 1096, iat=1432,1430, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1097 89 ILE HN 4.50 (# 1097:10 Single Ambig) &rst ixpk= 1097, iat= -1,1430, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1422,1468, &end # # 139 GLY HA+ 141 HIS HN 6.00 (# 1100:10 Unique) &rst ixpk= 1100, iat= -1,2230, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2203,2204, &end # # 30 PHE HA 33 ASP HN 4.50 (# 1101:10 Unique) &rst ixpk= 1101, iat= 457, 516, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 141 HIS HA 141 HIS HN 3.50 (# 1102:10 Unique) &rst ixpk= 1102, iat=2232,2230, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1103 176 PHE HN 4.50 (# 1103:10 Single Ambig) &rst ixpk= 1103, iat= -1,2814, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2763,2797, &end # # 33 ASP HA 33 ASP HN 3.50 (# 1104:10 Preassigned) &rst ixpk= 1104, iat= 518, 516, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 140 LYS HA 141 HIS HN 4.50 (# 1105:10 Unique) &rst ixpk= 1105, iat=2210,2230, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 176 PHE HA 176 PHE HN 4.50 (# 1106:10 Unique) &rst ixpk= 1106, iat=2816,2814, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 139 GLY HA- 141 HIS HN 4.50 (# 1107:10 Unique) &rst ixpk= 1107, iat= -1,2230, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2203,2204, &end # # 140 LYS QE 141 HIS HN 6.00 (# 1108:10 Unique) &rst ixpk= 1108, iat= -1,2230, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2221,2222, &end # # 32 LYS HA 33 ASP HN 4.50 (# 1109:10 Unique) &rst ixpk= 1109, iat= 496, 516, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 176 PHE HB+ 176 PHE HN 3.50 (# 1110:10 Unique) &rst ixpk= 1110, iat= -1,2814, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2818,2819, &end # # 176 PHE HB- 176 PHE HN 4.50 (# 1111:10 Unique) &rst ixpk= 1111, iat= -1,2814, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2818,2819, &end # # 141 HIS HB+ 141 HIS HN 3.50 (# 1112:10 Unique) &rst ixpk= 1112, iat= -1,2230, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2234,2235, &end # # 141 HIS HB- 141 HIS HN 3.50 (# 1113:10 Unique) &rst ixpk= 1113, iat= -1,2230, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2234,2235, &end # # 32 LYS QE 33 ASP HN 3.50 (# 1114:10 Unique) &rst ixpk= 1114, iat= -1, 516, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 507, 508, &end # # 0 AMB 10-2:1115 141 HIS HN 4.50 (# 1115:10 Single Ambig) &rst ixpk= 1115, iat= -1,2230, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1871,2251,2274,2275, &end # # 33 ASP QB 33 ASP HN 3.50 (# 1116:10 Preassigned) &rst ixpk= 1116, iat= -1, 516, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 520, 521, &end # # 0 AMB 10-2:1117 169 PHE HN 4.50 (# 1117:10 Single Ambig) &rst ixpk= 1117, iat= -1,2685, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2709,2710, 338, 339,2724,2725, &end # # 168 THR HB 169 PHE HN 3.50 (# 1121:10 Unique) &rst ixpk= 1121, iat=2675,2685, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 140 LYS HD- 140 LYS HN 4.50 (# 1122:10 Unique) &rst ixpk= 1122, iat= -1,2208, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2218,2219, &end # # 0 AMB 10-2:1123 156 SER HN 6.00 (# 1123:10 Single Ambig) &rst ixpk= 1123, iat= -1,2480, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2493,2565,2452, &end # # 55 LYS HA 54 TYR HN 6.00 (# 1124:10 Unique) &rst ixpk= 1124, iat= 866, 843, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 139 GLY HA+ 140 LYS HN 3.50 (# 1125:10 Unique) &rst ixpk= 1125, iat= -1,2208, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2203,2204, &end # # 155 ALA HA 156 SER HN 3.50 (# 1126:10 Unique) &rst ixpk= 1126, iat=2472,2480, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 33 ASP HA 36 LYS HN 3.50 (# 1127:10 Unique) &rst ixpk= 1127, iat= 518, 563, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 140 LYS HA 140 LYS HN 3.50 (# 1128:10 Unique) &rst ixpk= 1128, iat=2210,2208, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1129 156 SER HN 3.50 (# 1129:10 Single Ambig) &rst ixpk= 1129, iat= -1,2480, r1= 0.00, r2= 1.80, r3= 4.58, r4= 5.33, igr1=2484,2485,2482,2567,2568, &end # # 36 LYS HA 38 LEU HN 6.00 (# 1130:10 Unique) &rst ixpk= 1130, iat= 565, 607, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 139 GLY HA- 140 LYS HN 3.50 (# 1132:10 Unique) &rst ixpk= 1132, iat= -1,2208, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2203,2204, &end # # 169 PHE HA 169 PHE HN 4.50 (# 1133:10 Unique) &rst ixpk= 1133, iat=2687,2685, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 132 ILE HA 156 SER HN 6.00 (# 1134:10 Unique) &rst ixpk= 1134, iat=2075,2480, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 32 LYS HA 36 LYS HN 6.00 (# 1136:10 Unique) &rst ixpk= 1136, iat= 496, 563, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 36 LYS HA 36 LYS HN 3.50 (# 1137:10 Unique) &rst ixpk= 1137, iat= 565, 563, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1138 54 TYR HN 2.70 (# 1138:10 Single Ambig) &rst ixpk= 1138, iat= -1, 843, r1= 0.00, r2= 1.80, r3= 3.24, r4= 3.99, igr1= 834, 836, 837, &end # # 169 PHE HB2 169 PHE HN 3.50 (# 1139:10 Preassigned) &rst ixpk= 1139, iat=2689,2685, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 156 SER HB- 156 SER HN 3.50 (# 1141:10 Unique) &rst ixpk= 1141, iat= -1,2480, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2484,2485, &end # # 140 LYS QE 140 LYS HN 6.00 (# 1142:10 Unique) &rst ixpk= 1142, iat= -1,2208, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2221,2222, &end # # 169 PHE HB3 169 PHE HN 3.50 (# 1143:10 Unique) &rst ixpk= 1143, iat=2690,2685, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 162 PHE HB- 156 SER HN 4.50 (# 1144:10 Unique) &rst ixpk= 1144, iat= -1,2480, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2567,2568, &end # # 0 AMB 10-2:1145 140 LYS HN 6.00 (# 1145:10 Single Ambig) &rst ixpk= 1145, iat= -1,2208, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1871,2251,2274,2275,2271,2272, &end # # 88 ALA MB 54 TYR HN 6.00 (# 1146:10 Unique) &rst ixpk= 1146, iat= -1, 843, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1424,1425,1426, &end # # 35 MET HG+ 36 LYS HN 4.50 (# 1147:10 Unique) &rst ixpk= 1147, iat= -1, 563, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 551, 552, &end # # 54 TYR HB+ 54 TYR HN 3.50 (# 1148:10 Unique) &rst ixpk= 1148, iat= -1, 843, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 847, 848, &end # # 0 AMB 10-2:1149 101 LEU HN 4.50 (# 1149:10 Single Ambig) &rst ixpk= 1149, iat= -1,1629, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1601,1650,1651, &end # # 100 GLU HA 101 LEU HN 4.50 (# 1150:10 Unique) &rst ixpk= 1150, iat=1616,1629, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:1151 38 LEU HN 6.00 (# 1151:10 Single Ambig) &rst ixpk= 1151, iat= -1, 607, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1= 630, 631, 518, &end # # 61 SER HB+ 101 LEU HN 6.00 (# 1152:10 Unique) &rst ixpk= 1152, iat= -1,1629, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 971, 972, &end # # 102 GLY HA- 101 LEU HN 4.50 (# 1153:10 Unique) &rst ixpk= 1153, iat= -1,1629, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1650,1651, &end # # 0 AMB 10-2:1154 101 LEU HN 6.00 (# 1154:10 Single Ambig) &rst ixpk= 1154, iat= -1,1629, r1= 0.00, r2= 1.80, r3= 8.49, r4= 9.24, igr1=1585,1586, 939, 940, 951, 952, 951, 952, &end # # 35 MET HA 38 LEU HN 4.50 (# 1155:10 Unique) &rst ixpk= 1155, iat= 546, 607, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 100 GLU QG 101 LEU HN 4.50 (# 1156:10 Unique) &rst ixpk= 1156, iat= -1,1629, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1621,1622, &end # # 101 LEU HB3 101 LEU HN 3.50 (# 1157:10 Unique) &rst ixpk= 1157, iat=1634,1629, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1158 101 LEU HN 3.50 (# 1158:10 Single Ambig) &rst ixpk= 1158, iat= -1,1629, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1618,1619,1618,1619,1579,1580, &end # # 100 GLU HB- 101 LEU HN 3.50 (# 1159:10 Unique) &rst ixpk= 1159, iat= -1,1629, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1618,1619, &end # # 0 AMB 10-2:1160 134 TYR HN 3.50 (# 1160:10 Single Ambig) &rst ixpk= 1160, iat= -1,2116, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1782,1825,1826,2097, &end # # 0 AMB 10-2:1161 134 TYR HN 3.50 (# 1161:10 Single Ambig) &rst ixpk= 1161, iat= -1,2116, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1806,1807,2096, &end # # 0 AMB 10-2:1163 134 TYR HN 4.50 (# 1163:10 Single Ambig) &rst ixpk= 1163, iat= -1,2116, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1802,1803,1804,2143,2144,2145, &end # # 132 ILE MG2 134 TYR HN 3.50 (# 1164:10 Unique) &rst ixpk= 1164, iat= -1,2116, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2079,2080,2081, &end # # 0 AMB 10-2:1165 112 ILE HN 3.50 (# 1165:10 Single Ambig) &rst ixpk= 1165, iat= -1,1796, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 138,1782,1825,1826, &end # # 10 VAL HB 11 PHE HN 4.50 (# 1166:10 Unique) &rst ixpk= 1166, iat= 138, 150, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:1167 112 ILE HN 4.50 (# 1167:10 Single Ambig) &rst ixpk= 1167, iat= -1,1796, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1784,1765, &end # # 112 ILE HG1+ 112 ILE HN 3.50 (# 1168:10 Unique) &rst ixpk= 1168, iat= -1,1796, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1806,1807, &end # # 0 AMB 10-2:1169 11 PHE HN 3.50 (# 1169:10 Single Ambig) &rst ixpk= 1169, iat= -1, 150, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 748, 749, 750, 174, &end # # 0 AMB 10-2:1170 112 ILE HN 3.50 (# 1170:10 Single Ambig) &rst ixpk= 1170, iat= -1,1796, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1=1786,1787,1788,1790,1791,1792,1786,1787,1788,1790, 1791,1792,1767,1768,1769, &end # # 48 VAL MGX 11 PHE HN 4.50 (# 1171:10 Unique) &rst ixpk= 1171, iat= -1, 150, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 760, 761, 762, 764, 765, 766, &end # # 0 AMB 10-2:1172 112 ILE HN 3.50 (# 1172:10 Single Ambig) &rst ixpk= 1172, iat= -1,1796, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1=1786,1787,1788,1790,1791,1792,1786,1787,1788,1790, 1791,1792,1767,1768,1769, &end # # 9 LEU MDX 112 ILE HN 4.50 (# 1173:10 Unique) &rst ixpk= 1173, iat= -1,1796, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 124, 125, 126, 128, 129, 130, &end # # 10 VAL MG2 112 ILE HN 6.00 (# 1174:10 Unique) &rst ixpk= 1174, iat= -1,1796, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1= 144, 145, 146, &end # # 0 AMB 10-2:1175 11 PHE HN 6.00 (# 1175:10 Single Ambig) &rst ixpk= 1175, iat= -1, 150, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1= 738, 739, 740, 144, 145, 146, &end # # 9 LEU MDY 112 ILE HN 4.50 (# 1176:10 Unique) &rst ixpk= 1176, iat= -1,1796, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 124, 125, 126, 128, 129, 130, &end # # 9 LEU MDY 11 PHE HN 4.50 (# 1177:10 Unique) &rst ixpk= 1177, iat= -1, 150, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 124, 125, 126, 128, 129, 130, &end # # 132 ILE HB 110 VAL HN 6.00 (# 1178:10 Unique) &rst ixpk= 1178, iat=2077,1761, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 101 LEU HB2 103 ALA HN 4.50 (# 1179:10 Unique) &rst ixpk= 1179, iat=1633,1655, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:1182 135 ILE HN 4.50 (# 1182:10 Single Ambig) &rst ixpk= 1182, iat= -1,2137, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2141,2603,2604, &end # # 101 LEU HG 103 ALA HN 6.00 (# 1184:10 Unique) &rst ixpk= 1184, iat=1636,1655, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 110 VAL HB 110 VAL HN 3.50 (# 1185:10 Unique) &rst ixpk= 1185, iat=1765,1761, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 19 LEU HG 19 LEU HN 4.50 (# 1186:10 Unique) &rst ixpk= 1186, iat= 276, 269, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 101 LEU HG 103 ALA HN 6.00 (# 1187:10 Unique) &rst ixpk= 1187, iat=1636,1655, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:1188 135 ILE HN 4.50 (# 1188:10 Single Ambig) &rst ixpk= 1188, iat= -1,2137, r1= 0.00, r2= 1.80, r3= 6.22, r4= 6.97, igr1=2474,2475,2476,2606,2607,2147,2148, &end # # 0 AMB 10-2:1189 110 VAL HN 4.50 (# 1189:10 Single Ambig) &rst ixpk= 1189, iat= -1,1761, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1743,1781, &end # # 0 AMB 10-2:1190 103 ALA HN 6.00 (# 1190:10 Single Ambig) &rst ixpk= 1190, iat= -1,1655, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1=1579,1580,1582,1583, &end # # 0 AMB 10-2:1191 135 ILE HN 4.50 (# 1191:10 Single Ambig) &rst ixpk= 1191, iat= -1,2137, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2147,2148,1806,1807, &end # # 0 AMB 10-2:1192 110 VAL HN 4.50 (# 1192:10 Single Ambig) &rst ixpk= 1192, iat= -1,1761, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1= 122,1746,1747,1806,1807, &end # # 19 LEU HB- 19 LEU HN 3.50 (# 1193:10 Unique) &rst ixpk= 1193, iat= -1, 269, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 273, 274, &end # # 103 ALA MB 103 ALA HN 2.70 (# 1194:10 Unique) &rst ixpk= 1194, iat= -1,1655, r1= 0.00, r2= 1.80, r3= 3.24, r4= 3.99, igr1=1659,1660,1661, &end # # 135 ILE MG2 135 ILE HN 3.50 (# 1195:10 Preassigned) &rst ixpk= 1195, iat= -1,2137, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2143,2144,2145, &end # # 19 LEU MDX 19 LEU HN 3.50 (# 1197:10 Unique) &rst ixpk= 1197, iat= -1, 269, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 278, 279, 280, 282, 283, 284, &end # # 0 AMB 10-2:1198 135 ILE HN 4.50 (# 1198:10 Single Ambig) &rst ixpk= 1198, iat= -1,2137, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=2166,2167,2150,2151,2152, &end # # 110 VAL MG2 110 VAL HN 3.50 (# 1199:10 Unique) &rst ixpk= 1199, iat= -1,1761, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1771,1772,1773, &end # # 19 LEU MDY 19 LEU HN 4.50 (# 1201:10 Unique) &rst ixpk= 1201, iat= -1, 269, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 278, 279, 280, 282, 283, 284, &end # # 0 AMB 10-2:1202 135 ILE HN 4.50 (# 1202:10 Single Ambig) &rst ixpk= 1202, iat= -1,2137, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1=2169,2170,2171,2593,2594,2595,2589,2590,2591, &end # # 0 AMB 10-2:1203 110 VAL HN 4.50 (# 1203:10 Single Ambig) &rst ixpk= 1203, iat= -1,1761, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1744,2060,2061,2062, &end # # 10 VAL MG1 11 PHE HN 3.50 (# 1204:10 Unique) &rst ixpk= 1204, iat= -1, 150, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 140, 141, 142, &end # # 7 VAL MG1 110 VAL HN 4.50 (# 1205:10 Unique) &rst ixpk= 1205, iat= -1,1761, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 93, 94, 95, &end # # 80 LEU MDY 19 LEU HN 4.50 (# 1207:10 Unique) &rst ixpk= 1207, iat= -1, 269, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1303,1304,1305,1307,1308,1309, &end # # 148 GLN HB- 148 GLN HN 3.50 (# 1208:10 Unique) &rst ixpk= 1208, iat= -1,2346, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2350,2351, &end # # 0 AMB 10-2:1209 148 GLN HN 4.50 (# 1209:10 Single Ambig) &rst ixpk= 1209, iat= -1,2346, r1= 0.00, r2= 1.80, r3= 6.22, r4= 6.97, igr1=2308,2309,2399,2367,2368,2302,2303, &end # # 41 THR MG2 43 TYR HN 6.00 (# 1210:10 Unique) &rst ixpk= 1210, iat= -1, 676, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1= 657, 658, 659, &end # # 0 AMB 10-2:1211 43 TYR HN 4.50 (# 1211:10 Single Ambig) &rst ixpk= 1211, iat= -1, 676, r1= 0.00, r2= 1.80, r3= 6.22, r4= 6.97, igr1= 91, 616, 617, 618, 620, 621, 622, &end # # 10 VAL MG2 110 VAL HN 6.00 (# 1213:10 Unique) &rst ixpk= 1213, iat= -1,1761, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1= 144, 145, 146, &end # # 0 AMB 10-2:1214 148 GLN HN 6.00 (# 1214:10 Single Ambig) &rst ixpk= 1214, iat= -1,2346, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1=2305,2306,2631,2632, &end # # 0 AMB 10-2:1215 48 VAL HN 3.50 (# 1215:10 Single Ambig) &rst ixpk= 1215, iat= -1, 754, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 748, 749, 750, 174, &end # # 48 VAL MGX 48 VAL HN 3.50 (# 1216:10 Unique) &rst ixpk= 1216, iat= -1, 754, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 760, 761, 762, 764, 765, 766, &end # # 48 VAL MGY 48 VAL HN 3.50 (# 1218:10 Unique) &rst ixpk= 1218, iat= -1, 754, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 760, 761, 762, 764, 765, 766, &end # # 165 ILE MG2 148 GLN HN 6.00 (# 1219:10 Unique) &rst ixpk= 1219, iat= -1,2346, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2627,2628,2629, &end # # 10 VAL MG1 48 VAL HN 4.50 (# 1220:10 Unique) &rst ixpk= 1220, iat= -1, 754, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 140, 141, 142, &end # # 165 ILE MD1 148 GLN HN 6.00 (# 1221:10 Unique) &rst ixpk= 1221, iat= -1,2346, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2634,2635,2636, &end # # 46 ALA MB 48 VAL HN 6.00 (# 1222:10 Unique) &rst ixpk= 1222, iat= -1, 754, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1= 738, 739, 740, &end # # 10 VAL HB 10 VAL HN 3.50 (# 1223:10 Unique) &rst ixpk= 1223, iat= 138, 134, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1224 55 LYS HN 3.50 (# 1224:10 Single Ambig) &rst ixpk= 1224, iat= -1, 864, r1= 0.00, r2= 1.80, r3= 4.58, r4= 5.33, igr1=1288,1289,1290, 774, 775, &end # # 110 VAL HB 10 VAL HN 4.50 (# 1225:10 Unique) &rst ixpk= 1225, iat=1765, 134, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 55 LYS HB3 55 LYS HN 3.50 (# 1226:10 Unique) &rst ixpk= 1226, iat= 869, 864, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1227 10 VAL HN 4.50 (# 1227:10 Single Ambig) &rst ixpk= 1227, iat= -1, 134, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1806,1807, 120,1781, &end # # 0 AMB 10-2:1228 55 LYS HN 3.50 (# 1228:10 Single Ambig) &rst ixpk= 1228, iat= -1, 864, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 847, 848, 868, &end # # 0 AMB 10-2:1229 10 VAL HN 3.50 (# 1229:10 Single Ambig) &rst ixpk= 1229, iat= -1, 134, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 122,1806,1807, &end # # 55 LYS HG+ 55 LYS HN 4.50 (# 1230:10 Unique) &rst ixpk= 1230, iat= -1, 864, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 871, 872, &end # # 9 LEU HB2 10 VAL HN 4.50 (# 1231:10 Unique) &rst ixpk= 1231, iat= 119, 134, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:1232 10 VAL HN 4.50 (# 1232:10 Single Ambig) &rst ixpk= 1232, iat= -1, 134, r1= 0.00, r2= 1.80, r3= 7.07, r4= 7.82, igr1=1767,1768,1769,1786,1787,1788,1790,1791,1792,1786, 1787,1788,1790,1791,1792, &end # # 48 VAL MGX 55 LYS HN 4.50 (# 1233:10 Unique) &rst ixpk= 1233, iat= -1, 864, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 760, 761, 762, 764, 765, 766, &end # # 0 AMB 10-2:1234 10 VAL HN 4.50 (# 1234:10 Single Ambig) &rst ixpk= 1234, iat= -1, 134, r1= 0.00, r2= 1.80, r3= 7.07, r4= 7.82, igr1=1767,1768,1769,1786,1787,1788,1790,1791,1792,1786, 1787,1788,1790,1791,1792, &end # # 48 VAL MGY 55 LYS HN 3.50 (# 1235:10 Unique) &rst ixpk= 1235, iat= -1, 864, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 760, 761, 762, 764, 765, 766, &end # # 9 LEU MDX 10 VAL HN 3.50 (# 1236:10 Unique) &rst ixpk= 1236, iat= -1, 134, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 124, 125, 126, 128, 129, 130, &end # # 10 VAL MG2 10 VAL HN 3.50 (# 1238:10 Unique) &rst ixpk= 1238, iat= -1, 134, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 144, 145, 146, &end # # 9 LEU MDY 10 VAL HN 4.50 (# 1239:10 Unique) &rst ixpk= 1239, iat= -1, 134, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 124, 125, 126, 128, 129, 130, &end # # 79 MET HE 50 PHE HN 3.50 (# 1240:10 Unique) &rst ixpk= 1240, iat= -1, 787, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1288,1289,1290, &end # # 0 AMB 10-2:1241 50 PHE HN 3.50 (# 1241:10 Single Ambig) &rst ixpk= 1241, iat= -1, 787, r1= 0.00, r2= 1.80, r3= 4.58, r4= 5.33, igr1=1288,1289,1290, 774, 775, &end # # 4 LYS HB- 4 LYS HN 4.50 (# 1242:10 Unique) &rst ixpk= 1242, iat= -1, 44, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 48, 49, &end # # 4 LYS QG 4 LYS HN 6.00 (# 1243:10 Unique) &rst ixpk= 1243, iat= -1, 44, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 51, 52, &end # # 0 AMB 10-2:1245 50 PHE HN 4.50 (# 1245:10 Single Ambig) &rst ixpk= 1245, iat= -1, 787, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 179, 180, 181, 183, 184, 185, 760, 761, 762, 764, 765, 766, &end # # 0 AMB 10-2:1246 7 VAL HN 4.50 (# 1246:10 Single Ambig) &rst ixpk= 1246, iat= -1, 87, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 97, 98, 99, 93, 94, 95, &end # # 186 ILE HB 187 GLU HN 3.50 (# 1247:10 Unique) &rst ixpk= 1247, iat=3003,3018, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 81 LEU HB3 52 THR HN 4.50 (# 1248:10 Unique) &rst ixpk= 1248, iat=1318, 818, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 81 LEU HB2 52 THR HN 3.50 (# 1249:10 Unique) &rst ixpk= 1249, iat=1317, 818, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 186 ILE HB 187 GLU HN 3.50 (# 1250:10 Unique) &rst ixpk= 1250, iat=3003,3018, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1252 52 THR HN 3.50 (# 1252:10 Single Ambig) &rst ixpk= 1252, iat= -1, 818, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1322,1323,1324,1326,1327,1328,1322,1323,1324,1326, 1327,1328, &end # # 186 ILE HG1+ 187 GLU HN 6.00 (# 1253:10 Unique) &rst ixpk= 1253, iat= -1,3018, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=3009,3010, &end # # 186 ILE HG1- 187 GLU HN 6.00 (# 1254:10 Unique) &rst ixpk= 1254, iat= -1,3018, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=3009,3010, &end # # 0 AMB 10-2:1255 20 GLN HN 3.50 (# 1255:10 Single Ambig) &rst ixpk= 1255, iat= -1, 288, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 335, 336, 273, 274, &end # # 0 AMB 10-2:1256 13 PHE HN 4.50 (# 1256:10 Single Ambig) &rst ixpk= 1256, iat= -1, 189, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 758,1844,1845,1838, &end # # 12 LEU HB3 13 PHE HN 4.50 (# 1257:10 Unique) &rst ixpk= 1257, iat= 175, 189, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 12 LEU HG 13 PHE HN 4.50 (# 1258:10 Unique) &rst ixpk= 1258, iat= 177, 189, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 20 GLN QB 20 GLN HN 3.50 (# 1259:10 Unique) &rst ixpk= 1259, iat= -1, 288, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 292, 293, &end # # 23 GLU HG- 20 GLN HN 4.50 (# 1260:10 Unique) &rst ixpk= 1260, iat= -1, 288, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 338, 339, &end # # 0 AMB 10-2:1261 13 PHE HN 6.00 (# 1261:10 Single Ambig) &rst ixpk= 1261, iat= -1, 189, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1844,1845, 174,1847,1848,1849, &end # # 19 LEU MDX 20 GLN HN 4.50 (# 1262:10 Unique) &rst ixpk= 1262, iat= -1, 288, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 278, 279, 280, 282, 283, 284, &end # # 0 AMB 10-2:1264 13 PHE HN 3.50 (# 1264:10 Single Ambig) &rst ixpk= 1264, iat= -1, 189, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 179, 180, 181, 183, 184, 185, 760, 761, 762, 764, 765, 766, &end # # 118 GLU HB2 119 ALA HN 4.50 (# 1265:10 Unique) &rst ixpk= 1265, iat=1890,1901, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 119 ALA MB 119 ALA HN 3.50 (# 1267:10 Unique) &rst ixpk= 1267, iat= -1,1901, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1905,1906,1907, &end # # 19 LEU HB- 20 GLN HN 4.50 (# 1268:10 Unique) &rst ixpk= 1268, iat= -1, 288, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 273, 274, &end # # 56 THR MG2 59 ASP HN 4.50 (# 1269:10 Unique) &rst ixpk= 1269, iat= -1, 935, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 892, 893, 894, &end # # 48 VAL MGX 13 PHE HN 4.50 (# 1270:10 Unique) &rst ixpk= 1270, iat= -1, 189, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 760, 761, 762, 764, 765, 766, &end # # 0 AMB 10-2:1271 119 ALA HN 6.00 (# 1271:10 Single Ambig) &rst ixpk= 1271, iat= -1,1901, r1= 0.00, r2= 1.80, r3= 8.65, r4= 9.40, igr1=2401,2402,2403,2405,2406,2407,2150,2151,2152, &end # # 19 LEU MDY 20 GLN HN 4.50 (# 1272:10 Unique) &rst ixpk= 1272, iat= -1, 288, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 278, 279, 280, 282, 283, 284, &end # # 72 LEU MDY 59 ASP HN 4.50 (# 1273:10 Unique) &rst ixpk= 1273, iat= -1, 935, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1152,1153,1154,1156,1157,1158, &end # # 23 GLU HB- 20 GLN HN 4.50 (# 1274:10 Unique) &rst ixpk= 1274, iat= -1, 288, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 335, 336, &end # # 0 AMB 10-2:1275 59 ASP HN 6.00 (# 1275:10 Single Ambig) &rst ixpk= 1275, iat= -1, 935, r1= 0.00, r2= 1.80, r3= 8.65, r4= 9.40, igr1=1152,1153,1154,1156,1157,1158, 738, 739, 740, &end # # 89 ILE HB 91 TYR HN 6.00 (# 1276:10 Unique) &rst ixpk= 1276, iat=1434,1463, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 138 ILE HG1+ 138 ILE HN 3.50 (# 1277:10 Unique) &rst ixpk= 1277, iat= -1,2182, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2192,2193, &end # # 0 AMB 10-2:1278 91 TYR HN 4.50 (# 1278:10 Single Ambig) &rst ixpk= 1278, iat= -1,1463, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1504,1505,1506, 847, 848,2004,2005,2006, &end # # 92 VAL MG2 91 TYR HN 4.50 (# 1279:10 Unique) &rst ixpk= 1279, iat= -1,1463, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1494,1495,1496, &end # # 138 ILE HB 138 ILE HN 3.50 (# 1281:10 Unique) &rst ixpk= 1281, iat=2186,2182, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1282 91 TYR HN 4.50 (# 1282:10 Single Ambig) &rst ixpk= 1282, iat= -1,1463, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1424,1425,1426,1528, &end # # 89 ILE MG2 91 TYR HN 6.00 (# 1284:10 Unique) &rst ixpk= 1284, iat= -1,1463, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1436,1437,1438, &end # # 138 ILE MD1 138 ILE HN 4.50 (# 1285:10 Unique) &rst ixpk= 1285, iat= -1,2182, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2195,2196,2197, &end # # 138 ILE HG1- 138 ILE HN 4.50 (# 1287:10 Unique) &rst ixpk= 1287, iat= -1,2182, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2192,2193, &end # # 151 LEU MDX 138 ILE HN 4.50 (# 1288:10 Unique) &rst ixpk= 1288, iat= -1,2182, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2401,2402,2403,2405,2406,2407, &end # # 138 ILE MG2 138 ILE HN 4.50 (# 1289:10 Unique) &rst ixpk= 1289, iat= -1,2182, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2188,2189,2190, &end # # 0 AMB 10-2:1290 71 ALA HN 6.00 (# 1290:10 Single Ambig) &rst ixpk= 1290, iat= -1,1133, r1= 0.00, r2= 1.80, r3= 7.85, r4= 8.60, igr1=1191,1192,1150,1185,1186, &end # # 71 ALA MB 71 ALA HN 2.70 (# 1291:10 Unique) &rst ixpk= 1291, iat= -1,1133, r1= 0.00, r2= 1.80, r3= 3.24, r4= 3.99, igr1=1137,1138,1139, &end # # 125 ILE MG2 86 PHE HN 4.50 (# 1292:10 Unique) &rst ixpk= 1292, iat= -1,1393, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1975,1976,1977, &end # # 88 ALA MB 86 PHE HN 6.00 (# 1293:10 Unique) &rst ixpk= 1293, iat= -1,1393, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1424,1425,1426, &end # # 72 LEU HB3 71 ALA HN 6.00 (# 1294:10 Unique) &rst ixpk= 1294, iat=1148,1133, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:1295 86 PHE HN 6.00 (# 1295:10 Single Ambig) &rst ixpk= 1295, iat= -1,1393, r1= 0.00, r2= 1.80, r3= 7.85, r4= 8.60, igr1=1443,1444,1445,1440,1441, &end # # 72 LEU MDX 71 ALA HN 6.00 (# 1296:10 Unique) &rst ixpk= 1296, iat= -1,1133, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1152,1153,1154,1156,1157,1158, &end # # 0 AMB 10-2:1297 30 PHE HN 4.50 (# 1297:10 Single Ambig) &rst ixpk= 1297, iat= -1, 455, r1= 0.00, r2= 1.80, r3= 6.22, r4= 6.97, igr1=2746,2747, 479, 480, 488, 489, 490, &end # # 0 AMB 10-2:1298 30 PHE HN 4.50 (# 1298:10 Single Ambig) &rst ixpk= 1298, iat= -1, 455, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 498, 499,2768,2769, &end # # 172 LEU HB- 30 PHE HN 4.50 (# 1299:10 Unique) &rst ixpk= 1299, iat= -1, 455, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2746,2747, &end # # 0 AMB 10-2:1300 30 PHE HN 4.50 (# 1300:10 Single Ambig) &rst ixpk= 1300, iat= -1, 455, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 387, 388, 387, 388, 498, 499, 428, 429, &end # # 0 AMB 10-2:1301 30 PHE HN 4.50 (# 1301:10 Single Ambig) &rst ixpk= 1301, iat= -1, 455, r1= 0.00, r2= 1.80, r3= 6.22, r4= 6.97, igr1= 482, 483, 428, 429, 418, 419, 420, &end # # 0 AMB 10-2:1302 30 PHE HN 4.50 (# 1302:10 Single Ambig) &rst ixpk= 1302, iat= -1, 455, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=2751,2752,2753,2755,2756,2757, 479, 480, &end # # 172 LEU MDY 30 PHE HN 4.50 (# 1303:10 Unique) &rst ixpk= 1303, iat= -1, 455, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2751,2752,2753,2755,2756,2757, &end # # 186 ILE HB 186 ILE HN 3.50 (# 1304:10 Unique) &rst ixpk= 1304, iat=3003,2999, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 76 VAL HB 76 VAL HN 3.50 (# 1306:10 Unique) &rst ixpk= 1306, iat=1224,1220, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 23 GLU HB+ 23 GLU HN 3.50 (# 1307:10 Unique) &rst ixpk= 1307, iat= -1, 331, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 335, 336, &end # # 0 AMB 10-2:1308 27 ILE HN 3.50 (# 1308:10 Single Ambig) &rst ixpk= 1308, iat= -1, 405, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 387, 388, 387, 388, &end # # 104 ARG QB 107 ALA HN 3.50 (# 1309:10 Unique) &rst ixpk= 1309, iat= -1,1715, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1669,1670, &end # # 186 ILE HG1+ 186 ILE HN 3.50 (# 1310:10 Unique) &rst ixpk= 1310, iat= -1,2999, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=3009,3010, &end # # 20 GLN QB 23 GLU HN 4.50 (# 1311:10 Unique) &rst ixpk= 1311, iat= -1, 331, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 292, 293, &end # # 23 GLU HG- 23 GLU HN 3.50 (# 1313:10 Unique) &rst ixpk= 1313, iat= -1, 331, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 338, 339, &end # # 0 AMB 10-2:1314 76 VAL HN 4.50 (# 1314:10 Single Ambig) &rst ixpk= 1314, iat= -1,1220, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1243,1244,1185,1186, &end # # 19 LEU HB- 23 GLU HN 6.00 (# 1315:10 Unique) &rst ixpk= 1315, iat= -1, 331, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 273, 274, &end # # 186 ILE HG1- 186 ILE HN 3.50 (# 1316:10 Unique) &rst ixpk= 1316, iat= -1,2999, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=3009,3010, &end # # 76 VAL MG1 76 VAL HN 4.50 (# 1317:10 Unique) &rst ixpk= 1317, iat= -1,1220, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1226,1227,1228, &end # # 27 ILE HG1- 27 ILE HN 3.50 (# 1318:10 Unique) &rst ixpk= 1318, iat= -1, 405, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 415, 416, &end # # 76 VAL MG2 76 VAL HN 3.50 (# 1319:10 Preassigned) &rst ixpk= 1319, iat= -1,1220, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1230,1231,1232, &end # # 28 LEU MDY 76 VAL HN 6.00 (# 1320:10 Unique) &rst ixpk= 1320, iat= -1,1220, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1= 433, 434, 435, 437, 438, 439, &end # # 107 ALA MB 107 ALA HN 2.70 (# 1321:10 Unique) &rst ixpk= 1321, iat= -1,1715, r1= 0.00, r2= 1.80, r3= 3.24, r4= 3.99, igr1=1719,1720,1721, &end # # 0 AMB 10-2:1322 27 ILE HN 4.50 (# 1322:10 Single Ambig) &rst ixpk= 1322, iat= -1, 405, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 431,1840,1841,1842, &end # # 186 ILE MD1 186 ILE HN 3.50 (# 1323:10 Unique) &rst ixpk= 1323, iat= -1,2999, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=3012,3013,3014, &end # # 19 LEU MDY 23 GLU HN 4.50 (# 1324:10 Unique) &rst ixpk= 1324, iat= -1, 331, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 278, 279, 280, 282, 283, 284, &end # # 27 ILE MG2 27 ILE HN 4.50 (# 1325:10 Unique) &rst ixpk= 1325, iat= -1, 405, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 411, 412, 413, &end # # 28 LEU MDX 27 ILE HN 6.00 (# 1326:10 Unique) &rst ixpk= 1326, iat= -1, 405, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1= 433, 434, 435, 437, 438, 439, &end # # 23 GLU HB- 23 GLU HN 3.50 (# 1328:10 Unique) &rst ixpk= 1328, iat= -1, 331, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 335, 336, &end # # 28 LEU MDY 27 ILE HN 6.00 (# 1329:10 Unique) &rst ixpk= 1329, iat= -1, 405, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1= 433, 434, 435, 437, 438, 439, &end # # 81 LEU HB3 82 LEU HN 3.50 (# 1330:10 Unique) &rst ixpk= 1330, iat=1318,1332, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 131 ILE HB 131 ILE HN 3.50 (# 1331:10 Unique) &rst ixpk= 1331, iat=2058,2054, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1332 155 ALA HN 6.00 (# 1332:10 Single Ambig) &rst ixpk= 1332, iat= -1,2470, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1=2397,2096,2432,2433, &end # # 0 AMB 10-2:1333 82 LEU HN 3.50 (# 1333:10 Single Ambig) &rst ixpk= 1333, iat= -1,1332, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1339,1317, &end # # 155 ALA MB 155 ALA HN 2.70 (# 1334:10 Unique) &rst ixpk= 1334, iat= -1,2470, r1= 0.00, r2= 1.80, r3= 3.24, r4= 3.99, igr1=2474,2475,2476, &end # # 82 LEU MDX 82 LEU HN 4.50 (# 1336:10 Unique) &rst ixpk= 1336, iat= -1,1332, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1341,1342,1343,1345,1346,1347, &end # # 82 LEU MDY 82 LEU HN 4.50 (# 1337:10 Unique) &rst ixpk= 1337, iat= -1,1332, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1341,1342,1343,1345,1346,1347, &end # # 163 VAL MG2 155 ALA HN 4.50 (# 1338:10 Unique) &rst ixpk= 1338, iat= -1,2470, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2593,2594,2595, &end # # 0 AMB 10-2:1339 131 ILE HN 4.50 (# 1339:10 Single Ambig) &rst ixpk= 1339, iat= -1,2054, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2060,2061,2062,1744, &end # # 133 ARG HB3 155 ALA HN 4.50 (# 1340:10 Unique) &rst ixpk= 1340, iat=2097,2470, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 101 LEU HB2 98 ARG HN 4.50 (# 1342:10 Unique) &rst ixpk= 1342, iat=1633,1575, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 101 LEU HB3 98 ARG HN 4.50 (# 1343:10 Unique) &rst ixpk= 1343, iat=1634,1575, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:1344 81 LEU HN 4.50 (# 1344:10 Single Ambig) &rst ixpk= 1344, iat= -1,1313, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1318,1288,1289,1290, &end # # 101 LEU HG 98 ARG HN 4.50 (# 1345:10 Unique) &rst ixpk= 1345, iat=1636,1575, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:1346 81 LEU HN 3.50 (# 1346:10 Single Ambig) &rst ixpk= 1346, iat= -1,1313, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1317,1320, &end # # 0 AMB 10-2:1347 98 ARG HN 3.50 (# 1347:10 Single Ambig) &rst ixpk= 1347, iat= -1,1575, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1579,1580,1582,1583,1582,1583, &end # # 0 AMB 10-2:1348 98 ARG HN 3.50 (# 1348:10 Single Ambig) &rst ixpk= 1348, iat= -1,1575, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1659,1660,1661,1638,1639,1640,1642,1643,1644, &end # # 81 LEU MDY 81 LEU HN 3.50 (# 1350:10 Unique) &rst ixpk= 1350, iat= -1,1313, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1322,1323,1324,1326,1327,1328, &end # # 80 LEU MDY 81 LEU HN 4.50 (# 1352:10 Unique) &rst ixpk= 1352, iat= -1,1313, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1303,1304,1305,1307,1308,1309, &end # # 80 LEU HG 81 LEU HN 6.00 (# 1353:10 Unique) &rst ixpk= 1353, iat=1301,1313, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 175 LEU HB2 175 LEU HN 3.50 (# 1354:10 Unique) &rst ixpk= 1354, iat=2799,2795, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 175 LEU HB3 175 LEU HN 3.50 (# 1355:10 Unique) &rst ixpk= 1355, iat=2800,2795, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 175 LEU MDY 175 LEU HN 4.50 (# 1356:10 Unique) &rst ixpk= 1356, iat= -1,2795, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2804,2805,2806,2808,2809,2810, &end # # 166 LEU MDY 175 LEU HN 4.50 (# 1357:10 Unique) &rst ixpk= 1357, iat= -1,2795, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2649,2650,2651,2653,2654,2655, &end # # 166 LEU MDY 175 LEU HN 4.50 (# 1358:10 Unique) &rst ixpk= 1358, iat= -1,2795, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2649,2650,2651,2653,2654,2655, &end # # 166 LEU MDX 175 LEU HN 6.00 (# 1359:10 Unique) &rst ixpk= 1359, iat= -1,2795, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=2649,2650,2651,2653,2654,2655, &end # # 64 VAL MG2 63 TYR HN 4.50 (# 1361:10 Unique) &rst ixpk= 1361, iat= -1, 990, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1021,1022,1023, &end # # 177 THR MG2 178 GLU HN 4.50 (# 1362:10 Unique) &rst ixpk= 1362, iat= -1,2848, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2840,2841,2842, &end # # 175 LEU MDY 178 GLU HN 4.50 (# 1363:10 Unique) &rst ixpk= 1363, iat= -1,2848, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2804,2805,2806,2808,2809,2810, &end # # 72 LEU MDY 63 TYR HN 4.50 (# 1364:10 Unique) &rst ixpk= 1364, iat= -1, 990, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1152,1153,1154,1156,1157,1158, &end # # 72 LEU MDX 63 TYR HN 4.50 (# 1365:10 Unique) &rst ixpk= 1365, iat= -1, 990, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1152,1153,1154,1156,1157,1158, &end # # 74 LYS HB+ 74 LYS HN 3.50 (# 1366:10 Unique) &rst ixpk= 1366, iat= -1,1181, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1185,1186, &end # # 0 AMB 10-2:1367 179 LEU HN 4.50 (# 1367:10 Single Ambig) &rst ixpk= 1367, iat= -1,2863, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2802,2925,2926, &end # # 172 LEU HB+ 172 LEU HN 3.50 (# 1368:10 Unique) &rst ixpk= 1368, iat= -1,2742, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2746,2747, &end # # 73 LEU HB2 74 LYS HN 4.50 (# 1369:10 Unique) &rst ixpk= 1369, iat=1166,1181, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 101 LEU HG 100 GLU HN 6.00 (# 1370:10 Unique) &rst ixpk= 1370, iat=1636,1614, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:1371 179 LEU HN 2.70 (# 1371:10 Single Ambig) &rst ixpk= 1371, iat= -1,2863, r1= 0.00, r2= 1.80, r3= 3.40, r4= 4.15, igr1=2867,2868,2867,2868, &end # # 74 LYS HB- 74 LYS HN 3.50 (# 1372:10 Unique) &rst ixpk= 1372, iat= -1,1181, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1185,1186, &end # # 0 AMB 10-2:1373 178 GLU HN 4.50 (# 1373:10 Single Ambig) &rst ixpk= 1373, iat= -1,2848, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2867,2868,2867,2868,2886,2887, &end # # 172 LEU HB- 172 LEU HN 3.50 (# 1374:10 Unique) &rst ixpk= 1374, iat= -1,2742, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2746,2747, &end # # 0 AMB 10-2:1375 74 LYS HN 3.50 (# 1375:10 Single Ambig) &rst ixpk= 1375, iat= -1,1181, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1191,1192,1167, &end # # 172 LEU HG 172 LEU HN 3.50 (# 1376:10 Unique) &rst ixpk= 1376, iat=2749,2742, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 74 LYS HG+ 74 LYS HN 3.50 (# 1377:10 Unique) &rst ixpk= 1377, iat= -1,1181, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1188,1189, &end # # 175 LEU MDY 179 LEU HN 4.50 (# 1378:10 Unique) &rst ixpk= 1378, iat= -1,2863, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2804,2805,2806,2808,2809,2810, &end # # 175 LEU MDX 179 LEU HN 4.50 (# 1379:10 Unique) &rst ixpk= 1379, iat= -1,2863, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2804,2805,2806,2808,2809,2810, &end # # 74 LYS HG- 74 LYS HN 4.50 (# 1380:10 Unique) &rst ixpk= 1380, iat= -1,1181, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1188,1189, &end # # 0 AMB 10-2:1381 179 LEU HN 4.50 (# 1381:10 Single Ambig) &rst ixpk= 1381, iat= -1,2863, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2872,2873,2874,2876,2877,2878,2872,2873,2874,2876, 2877,2878, &end # # 0 AMB 10-2:1382 178 GLU HN 4.50 (# 1382:10 Single Ambig) &rst ixpk= 1382, iat= -1,2848, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2872,2873,2874,2876,2877,2878,2872,2873,2874,2876, 2877,2878, &end # # 172 LEU MDX 172 LEU HN 3.50 (# 1383:10 Unique) &rst ixpk= 1383, iat= -1,2742, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2751,2752,2753,2755,2756,2757, &end # # 0 AMB 10-2:1384 74 LYS HN 6.00 (# 1384:10 Single Ambig) &rst ixpk= 1384, iat= -1,1181, r1= 0.00, r2= 1.80, r3= 8.30, r4= 9.05, igr1=1171,1172,1173,1175,1176,1177,1148, &end # # 166 LEU MDX 172 LEU HN 3.50 (# 1385:10 Unique) &rst ixpk= 1385, iat= -1,2742, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2649,2650,2651,2653,2654,2655, &end # # 138 ILE MD1 172 LEU HN 6.00 (# 1386:10 Unique) &rst ixpk= 1386, iat= -1,2742, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2195,2196,2197, &end # # 172 LEU MDY 172 LEU HN 4.50 (# 1387:10 Unique) &rst ixpk= 1387, iat= -1,2742, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2751,2752,2753,2755,2756,2757, &end # # 136 ILE HB 115 THR HN 3.50 (# 1388:10 Unique) &rst ixpk= 1388, iat=2160,1853, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 183 ILE HB 184 TYR HN 3.50 (# 1389:10 Unique) &rst ixpk= 1389, iat=2947,2962, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1390 115 THR HN 6.00 (# 1390:10 Single Ambig) &rst ixpk= 1390, iat= -1,1853, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1=2147,2148,2166,2167, &end # # 98 ARG HB- 100 GLU HN 4.50 (# 1391:10 Unique) &rst ixpk= 1391, iat= -1,1614, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1579,1580, &end # # 0 AMB 10-2:1392 184 TYR HN 4.50 (# 1392:10 Single Ambig) &rst ixpk= 1392, iat= -1,2962, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2953,2954,2886,2887,2928,2929, &end # # 115 THR MG2 115 THR HN 3.50 (# 1393:10 Unique) &rst ixpk= 1393, iat= -1,1853, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1859,1860,1861, &end # # 114 ILE MD1 115 THR HN 6.00 (# 1394:10 Unique) &rst ixpk= 1394, iat= -1,1853, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1847,1848,1849, &end # # 0 AMB 10-2:1395 100 GLU HN 6.00 (# 1395:10 Single Ambig) &rst ixpk= 1395, iat= -1,1614, r1= 0.00, r2= 1.80, r3= 8.65, r4= 9.40, igr1=1659,1660,1661,1638,1639,1640,1642,1643,1644, &end # # 114 ILE HG1- 115 THR HN 6.00 (# 1396:10 Unique) &rst ixpk= 1396, iat= -1,1853, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1844,1845, &end # # 114 ILE MG2 115 THR HN 3.50 (# 1397:10 Unique) &rst ixpk= 1397, iat= -1,1853, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1840,1841,1842, &end # # 183 ILE MG2 184 TYR HN 4.50 (# 1399:10 Unique) &rst ixpk= 1399, iat= -1,2962, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2949,2950,2951, &end # # 0 AMB 10-2:1400 115 THR HN 4.50 (# 1400:10 Single Ambig) &rst ixpk= 1400, iat= -1,1853, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1821,1822,1823,2169,2170,2171, &end # # 183 ILE MD1 184 TYR HN 6.00 (# 1401:10 Unique) &rst ixpk= 1401, iat= -1,2962, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2956,2957,2958, &end # # 136 ILE MG2 115 THR HN 4.50 (# 1402:10 Unique) &rst ixpk= 1402, iat= -1,1853, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2162,2163,2164, &end # # 138 ILE MD1 115 THR HN 6.00 (# 1403:10 Unique) &rst ixpk= 1403, iat= -1,1853, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2195,2196,2197, &end # # 151 LEU MDX 115 THR HN 6.00 (# 1404:10 Unique) &rst ixpk= 1404, iat= -1,1853, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=2401,2402,2403,2405,2406,2407, &end # # 129 LYS QD 127 ALA HN 6.00 (# 1406:10 Unique) &rst ixpk= 1406, iat= -1,2000, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2030,2031, &end # # 89 ILE HG1+ 92 VAL HN 6.00 (# 1407:10 Unique) &rst ixpk= 1407, iat= -1,1484, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1440,1441, &end # # 119 ALA MB 85 THR HN 3.50 (# 1408:10 Unique) &rst ixpk= 1408, iat= -1,1379, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1905,1906,1907, &end # # 93 ALA MB 92 VAL HN 4.50 (# 1409:10 Unique) &rst ixpk= 1409, iat= -1,1484, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1504,1505,1506, &end # # 127 ALA MB 127 ALA HN 2.70 (# 1410:10 Unique) &rst ixpk= 1410, iat= -1,2000, r1= 0.00, r2= 1.80, r3= 3.24, r4= 3.99, igr1=2004,2005,2006, &end # # 92 VAL MG2 92 VAL HN 3.50 (# 1411:10 Unique) &rst ixpk= 1411, iat= -1,1484, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1494,1495,1496, &end # # 107 ALA MB 108 THR HN 3.50 (# 1412:10 Unique) &rst ixpk= 1412, iat= -1,1725, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1719,1720,1721, &end # # 0 AMB 10-2:1413 92 VAL HN 3.50 (# 1413:10 Single Ambig) &rst ixpk= 1413, iat= -1,1484, r1= 0.00, r2= 1.80, r3= 5.81, r4= 6.56, igr1=1490,1491,1492, 760, 761, 762, 764, 765, 766,1786, 1787,1788,1790,1791,1792,1786,1787,1788,1790,1791, 1792, &end # # 94 THR MG2 127 ALA HN 6.00 (# 1414:10 Unique) &rst ixpk= 1414, iat= -1,2000, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1516,1517,1518, &end # # 88 ALA MB 85 THR HN 4.50 (# 1415:10 Unique) &rst ixpk= 1415, iat= -1,1379, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1424,1425,1426, &end # # 88 ALA MB 92 VAL HN 4.50 (# 1416:10 Unique) &rst ixpk= 1416, iat= -1,1484, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1424,1425,1426, &end # # 0 AMB 10-2:1417 92 VAL HN 3.50 (# 1417:10 Single Ambig) &rst ixpk= 1417, iat= -1,1484, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1=1549,1550,1551, 179, 180, 181, 183, 184, 185, 760, 761, 762, 764, 765, 766, &end # # 0 AMB 10-2:1419 108 THR HN 4.50 (# 1419:10 Single Ambig) &rst ixpk= 1419, iat= -1,1725, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=1731,1732,1733,1746,1747, &end # # 0 AMB 10-2:1420 92 VAL HN 4.50 (# 1420:10 Single Ambig) &rst ixpk= 1420, iat= -1,1484, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 179, 180, 181, 183, 184, 185,1440,1441, &end # # 85 THR MG2 85 THR HN 4.50 (# 1421:10 Unique) &rst ixpk= 1421, iat= -1,1379, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1385,1386,1387, &end # # 125 ILE MG2 124 ASN HN 4.50 (# 1422:10 Unique) &rst ixpk= 1422, iat= -1,1955, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1975,1976,1977, &end # # 161 GLU QG 161 GLU HN 3.50 (# 1423:10 Unique) &rst ixpk= 1423, iat= -1,2548, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2555,2556, &end # # 36 LYS QB 37 LYS HN 3.50 (# 1424:10 Unique) &rst ixpk= 1424, iat= -1, 585, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 567, 568, &end # # 28 LEU HB+ 28 LEU HN 3.50 (# 1425:10 Unique) &rst ixpk= 1425, iat= -1, 424, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 428, 429, &end # # 161 GLU HB2 161 GLU HN 3.50 (# 1426:10 Unique) &rst ixpk= 1426, iat=2552,2548, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 161 GLU HB3 161 GLU HN 3.50 (# 1427:10 Unique) &rst ixpk= 1427, iat=2553,2548, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 37 LYS HB- 37 LYS HN 3.50 (# 1428:10 Unique) &rst ixpk= 1428, iat= -1, 585, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 589, 590, &end # # 37 LYS QG 37 LYS HN 3.50 (# 1429:10 Unique) &rst ixpk= 1429, iat= -1, 585, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 592, 593, &end # # 27 ILE HG1- 28 LEU HN 4.50 (# 1430:10 Unique) &rst ixpk= 1430, iat= -1, 424, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 415, 416, &end # # 107 ALA MB 6 ASN HN 6.00 (# 1431:10 Unique) &rst ixpk= 1431, iat= -1, 73, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1719,1720,1721, &end # # 28 LEU HG 28 LEU HN 3.50 (# 1432:10 Unique) &rst ixpk= 1432, iat= 431, 424, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 159 ALA MB 161 GLU HN 4.50 (# 1433:10 Unique) &rst ixpk= 1433, iat= -1,2548, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2531,2532,2533, &end # # 28 LEU HB- 28 LEU HN 3.50 (# 1434:10 Unique) &rst ixpk= 1434, iat= -1, 424, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 428, 429, &end # # 27 ILE MG2 28 LEU HN 4.50 (# 1435:10 Unique) &rst ixpk= 1435, iat= -1, 424, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 411, 412, 413, &end # # 7 VAL MG2 6 ASN HN 4.50 (# 1436:10 Unique) &rst ixpk= 1436, iat= -1, 73, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 97, 98, 99, &end # # 28 LEU MDX 28 LEU HN 4.50 (# 1437:10 Unique) &rst ixpk= 1437, iat= -1, 424, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 433, 434, 435, 437, 438, 439, &end # # 28 LEU MDY 28 LEU HN 4.50 (# 1438:10 Unique) &rst ixpk= 1438, iat= -1, 424, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 433, 434, 435, 437, 438, 439, &end # # 89 ILE HB 89 ILE HN 3.50 (# 1439:10 Unique) &rst ixpk= 1439, iat=1434,1430, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 89 ILE HG1+ 89 ILE HN 3.50 (# 1440:10 Unique) &rst ixpk= 1440, iat= -1,1430, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1440,1441, &end # # 0 AMB 10-2:1441 89 ILE HN 3.50 (# 1441:10 Single Ambig) &rst ixpk= 1441, iat= -1,1430, r1= 0.00, r2= 1.80, r3= 5.61, r4= 6.36, igr1=1975,1976,1977,1786,1787,1788,1790,1791,1792,1786, 1787,1788,1790,1791,1792,1825,1826, &end # # 88 ALA MB 89 ILE HN 3.50 (# 1442:10 Unique) &rst ixpk= 1442, iat= -1,1430, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1424,1425,1426, &end # # 89 ILE MG2 89 ILE HN 4.50 (# 1443:10 Unique) &rst ixpk= 1443, iat= -1,1430, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1436,1437,1438, &end # # 89 ILE HG1- 89 ILE HN 3.50 (# 1444:10 Unique) &rst ixpk= 1444, iat= -1,1430, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1440,1441, &end # # 85 THR MG2 89 ILE HN 6.00 (# 1445:10 Unique) &rst ixpk= 1445, iat= -1,1430, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1385,1386,1387, &end # # 140 LYS QB 141 HIS HN 4.50 (# 1446:10 Unique) &rst ixpk= 1446, iat= -1,2230, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2212,2213, &end # # 32 LYS HB+ 33 ASP HN 3.50 (# 1447:10 Unique) &rst ixpk= 1447, iat= -1, 516, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 498, 499, &end # # 175 LEU HB3 176 PHE HN 4.50 (# 1448:10 Unique) &rst ixpk= 1448, iat=2800,2814, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 138 ILE HB 141 HIS HN 4.50 (# 1449:10 Unique) &rst ixpk= 1449, iat=2186,2230, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 168 THR MG2 169 PHE HN 4.50 (# 1450:10 Unique) &rst ixpk= 1450, iat= -1,2685, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2677,2678,2679, &end # # 0 AMB 10-2:1451 36 LYS HN 2.70 (# 1451:10 Single Ambig) &rst ixpk= 1451, iat= -1, 563, r1= 0.00, r2= 1.80, r3= 3.24, r4= 3.99, igr1= 567, 568, 548, &end # # 0 AMB 10-2:1452 156 SER HN 3.50 (# 1452:10 Single Ambig) &rst ixpk= 1452, iat= -1,2480, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2097,2141, &end # # 0 AMB 10-2:1453 140 LYS HN 3.50 (# 1453:10 Single Ambig) &rst ixpk= 1453, iat= -1,2208, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2218,2219,2212,2213, &end # # 79 MET HE 54 TYR HN 4.50 (# 1454:10 Unique) &rst ixpk= 1454, iat= -1, 843, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1288,1289,1290, &end # # 38 LEU QB 38 LEU HN 3.50 (# 1455:10 Unique) &rst ixpk= 1455, iat= -1, 607, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 611, 612, &end # # 133 ARG HB2 156 SER HN 3.50 (# 1456:10 Unique) &rst ixpk= 1456, iat=2096,2480, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1457 36 LYS HN 3.50 (# 1457:10 Single Ambig) &rst ixpk= 1457, iat= -1, 563, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 570, 571, 549, 573, 574, 504, 505, 504, 505, &end # # 155 ALA MB 156 SER HN 3.50 (# 1459:10 Unique) &rst ixpk= 1459, iat= -1,2480, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2474,2475,2476, &end # # 37 LYS HB- 38 LEU HN 3.50 (# 1460:10 Unique) &rst ixpk= 1460, iat= -1, 607, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 589, 590, &end # # 140 LYS QG 140 LYS HN 3.50 (# 1461:10 Unique) &rst ixpk= 1461, iat= -1,2208, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2215,2216, &end # # 0 AMB 10-2:1462 169 PHE HN 4.50 (# 1462:10 Single Ambig) &rst ixpk= 1462, iat= -1,2685, r1= 0.00, r2= 1.80, r3= 6.22, r4= 6.97, igr1=2215,2216,2192,2193,2647, 338, 339, &end # # 36 LYS HG- 36 LYS HN 3.50 (# 1463:10 Unique) &rst ixpk= 1463, iat= -1, 563, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 570, 571, &end # # 54 TYR HB- 54 TYR HN 3.50 (# 1464:10 Unique) &rst ixpk= 1464, iat= -1, 843, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 847, 848, &end # # 37 LYS QG 38 LEU HN 4.50 (# 1465:10 Unique) &rst ixpk= 1465, iat= -1, 607, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 592, 593, &end # # 38 LEU HG 38 LEU HN 3.50 (# 1466:10 Unique) &rst ixpk= 1466, iat= 614, 607, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 132 ILE MG2 156 SER HN 4.50 (# 1468:10 Unique) &rst ixpk= 1468, iat= -1,2480, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2079,2080,2081, &end # # 163 VAL MG2 156 SER HN 6.00 (# 1469:10 Unique) &rst ixpk= 1469, iat= -1,2480, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2593,2594,2595, &end # # 0 AMB 10-2:1470 38 LEU HN 3.50 (# 1470:10 Single Ambig) &rst ixpk= 1470, iat= -1, 607, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 616, 617, 618, 620, 621, 622, 534, 535, 536, &end # # 38 LEU MDX 38 LEU HN 4.50 (# 1472:10 Unique) &rst ixpk= 1472, iat= -1, 607, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 616, 617, 618, 620, 621, 622, &end # # 138 ILE MG2 140 LYS HN 6.00 (# 1473:10 Unique) &rst ixpk= 1473, iat= -1,2208, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2188,2189,2190, &end # # 138 ILE MG2 169 PHE HN 4.50 (# 1474:10 Unique) &rst ixpk= 1474, iat= -1,2685, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2188,2189,2190, &end # # 101 LEU HB2 101 LEU HN 3.50 (# 1475:10 Unique) &rst ixpk= 1475, iat=1633,1629, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 101 LEU HG 101 LEU HN 3.50 (# 1476:10 Unique) &rst ixpk= 1476, iat=1636,1629, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 23 GLU HG- 24 PHE HN 4.50 (# 1477:10 Unique) &rst ixpk= 1477, iat= -1, 346, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 338, 339, &end # # 98 ARG HB- 101 LEU HN 3.50 (# 1478:10 Unique) &rst ixpk= 1478, iat= -1,1629, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1579,1580, &end # # 101 LEU MDX 101 LEU HN 3.50 (# 1479:10 Unique) &rst ixpk= 1479, iat= -1,1629, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1638,1639,1640,1642,1643,1644, &end # # 101 LEU MDY 101 LEU HN 4.50 (# 1480:10 Unique) &rst ixpk= 1480, iat= -1,1629, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1638,1639,1640,1642,1643,1644, &end # # 89 ILE HG1- 93 ALA HN 6.00 (# 1481:10 Unique) &rst ixpk= 1481, iat= -1,1500, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1440,1441, &end # # 127 ALA HN 129 LYS HN 4.50 (# 1482:10 Unique) &rst ixpk= 1482, iat=2000,2020, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 20 GLN HN 24 PHE HN 4.50 (# 1483:10 Unique) &rst ixpk= 1483, iat= 288, 346, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:1484 129 LYS HN 6.00 (# 1484:10 Single Ambig) &rst ixpk= 1484, iat= -1,2020, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1988,1969, &end # # 22 ASP HN 24 PHE HN 6.00 (# 1485:10 Unique) &rst ixpk= 1485, iat= 319, 346, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 95 GLU HN 93 ALA HN 4.50 (# 1486:10 Unique) &rst ixpk= 1486, iat=1524,1500, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 130 ASP HN 129 LYS HN 3.50 (# 1487:10 Unique) &rst ixpk= 1487, iat=2042,2020, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 95 GLU HN 97 PHE HN 4.50 (# 1488:10 Unique) &rst ixpk= 1488, iat=1524,1555, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 128 ALA HN 129 LYS HN 3.50 (# 1489:10 Unique) &rst ixpk= 1489, iat=2010,2020, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1490 26 LYS HN 4.50 (# 1490:10 Single Ambig) &rst ixpk= 1490, iat= -1, 383, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 443, 319, &end # # 164 LYS HN 163 VAL HN 4.50 (# 1491:10 Unique) &rst ixpk= 1491, iat=2599,2583, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 67 LYS HN 65 LYS HN 4.50 (# 1492:10 Unique) &rst ixpk= 1492, iat=1073,1027, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 63 TYR HN 65 LYS HN 4.50 (# 1493:10 Unique) &rst ixpk= 1493, iat= 990,1027, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 64 VAL HN 65 LYS HN 3.50 (# 1494:10 Unique) &rst ixpk= 1494, iat=1011,1027, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 36 LYS HN 34 VAL HN 4.50 (# 1495:10 Unique) &rst ixpk= 1495, iat= 563, 528, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 130 ASP HN 128 ALA HN 6.00 (# 1496:10 Unique) &rst ixpk= 1496, iat=2042,2010, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 95 GLU HN 96 VAL HN 3.50 (# 1498:10 Unique) &rst ixpk= 1498, iat=1524,1539, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 51 SER HN 53 SER HN 4.50 (# 1499:10 Unique) &rst ixpk= 1499, iat= 807, 832, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 93 ALA HN 96 VAL HN 6.00 (# 1500:10 Unique) &rst ixpk= 1500, iat=1500,1539, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 84 ASN HN 83 THR HN 4.50 (# 1501:10 Unique) &rst ixpk= 1501, iat=1365,1351, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 141 HIS HN 143 GLN HN 4.50 (# 1502:10 Unique) &rst ixpk= 1502, iat=2230,2267, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:1505 151 LEU HN 4.50 (# 1505:10 Single Ambig) &rst ixpk= 1505, iat= -1,2392, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2257,2261,2450,2259, &end # # 0 AMB 10-2:1506 90 ASN HN 3.50 (# 1506:10 Single Ambig) &rst ixpk= 1506, iat= -1,1449, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1463,1484, &end # # 144 THR HN 143 GLN HN 3.50 (# 1507:10 Unique) &rst ixpk= 1507, iat=2284,2267, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1508 95 GLU HN 4.50 (# 1508:10 Single Ambig) &rst ixpk= 1508, iat= -1,1524, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1500,1484,1463, &end # # 11 PHE HN 46 ALA HN 3.50 (# 1510:10 Unique) &rst ixpk= 1510, iat= 150, 734, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 11 PHE HD 46 ALA HN 4.50 (# 1511:10 Unique) &rst ixpk= 1511, iat= -1, 734, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 158, 166, &end # # 48 VAL HN 47 ALA HN 4.50 (# 1512:10 Unique) &rst ixpk= 1512, iat= 754, 744, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 57 GLU HN 47 ALA HN 4.50 (# 1513:10 Unique) &rst ixpk= 1513, iat= 900, 744, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 133 ARG HN 157 LYS HN 6.00 (# 1514:10 Unique) &rst ixpk= 1514, iat=2092,2491, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 11 PHE HN 47 ALA HN 4.50 (# 1515:10 Unique) &rst ixpk= 1515, iat= 150, 744, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 156 SER HN 157 LYS HN 4.50 (# 1516:10 Unique) &rst ixpk= 1516, iat=2480,2491, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 180 GLN HN 182 LYS HN 4.50 (# 1517:10 Unique) &rst ixpk= 1517, iat=2882,2921, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 64 VAL HN 67 LYS HN 6.00 (# 1518:10 Unique) &rst ixpk= 1518, iat=1011,1073, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 141 HIS HN 142 PHE HN 3.50 (# 1519:10 Unique) &rst ixpk= 1519, iat=2230,2247, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 67 LYS HN 64 VAL HN 6.00 (# 1520:10 Unique) &rst ixpk= 1520, iat=1073,1011, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 63 TYR HN 64 VAL HN 3.50 (# 1521:10 Unique) &rst ixpk= 1521, iat= 990,1011, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1522 45 PHE HN 4.50 (# 1522:10 Single Ambig) &rst ixpk= 1522, iat= -1, 714, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 115, 990, &end # # 0 AMB 10-2:1525 51 SER HN 4.50 (# 1525:10 Single Ambig) &rst ixpk= 1525, iat= -1, 807, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 832, 787, &end # # 140 LYS HN 142 PHE HN 6.00 (# 1526:10 Unique) &rst ixpk= 1526, iat=2208,2247, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 17 MET HN 16 SER HN 4.50 (# 1527:10 Unique) &rst ixpk= 1527, iat= 239, 228, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 55 LYS HN 51 SER HN 6.00 (# 1528:10 Unique) &rst ixpk= 1528, iat= 864, 807, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 16 SER HG 16 SER HN 3.50 (# 1529:10 Unique) &rst ixpk= 1529, iat= 235, 228, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 16 SER HG 17 MET HN 4.50 (# 1530:10 Unique) &rst ixpk= 1530, iat= 235, 239, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 15 GLY HN 16 SER HN 3.50 (# 1531:10 Unique) &rst ixpk= 1531, iat= 221, 228, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1532 17 MET HN 6.00 (# 1532:10 Single Ambig) &rst ixpk= 1532, iat= -1, 239, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1294, 221, &end # # 16 SER HN 17 MET HN 4.50 (# 1534:10 Unique) &rst ixpk= 1534, iat= 228, 239, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 40 ASN HN 39 SER HN 4.50 (# 1535:10 Unique) &rst ixpk= 1535, iat= 637, 626, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 9 LEU HN 44 GLN HN 4.50 (# 1536:10 Unique) &rst ixpk= 1536, iat= 115, 697, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 134 TYR HD 162 PHE HN 6.00 (# 1538:10 Unique) &rst ixpk= 1538, iat= -1,2563, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2124,2133, &end # # 0 AMB 10-2:1542 162 PHE HN 4.50 (# 1542:10 Single Ambig) &rst ixpk= 1542, iat= -1,2563, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2537,2480, &end # # 146 GLU HN 147 SER HN 3.50 (# 1543:10 Unique) &rst ixpk= 1543, iat=2320,2335, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 182 LYS HN 181 LYS HN 3.50 (# 1545:10 Unique) &rst ixpk= 1545, iat=2921,2899, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 66 TRP HE1 66 TRP HN 6.00 (# 1546:10 Unique) &rst ixpk= 1546, iat=1059,1049, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 67 LYS HN 66 TRP HN 3.50 (# 1547:10 Unique) &rst ixpk= 1547, iat=1073,1049, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 64 VAL HN 66 TRP HN 4.50 (# 1548:10 Unique) &rst ixpk= 1548, iat=1011,1049, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 168 THR HB 171 LYS HN 4.50 (# 1549:10 Unique) &rst ixpk= 1549, iat=2675,2720, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 187 GLU HN 188 GLY HN 3.50 (# 1551:10 Preassigned) &rst ixpk= 1551, iat=3018,3033, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 36 LYS HN 35 MET HN 3.50 (# 1553:10 Preassigned) &rst ixpk= 1553, iat= 563, 544, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 20 GLN HN 20 GLN HE2+ 6.00 (# 1554:10 Unique) &rst ixpk= 1554, iat= 288, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2= 300, 301, &end # # 43 TYR HN 42 SER HN 4.50 (# 1557:10 Unique) &rst ixpk= 1557, iat= 676, 665, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 118 GLU HN 117 GLY HN 4.50 (# 1561:10 Unique) &rst ixpk= 1561, iat=1886,1879, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 116 ASP HN 117 GLY HN 3.50 (# 1562:10 Unique) &rst ixpk= 1562, iat=1867,1879, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1563 137 GLY HN 4.50 (# 1563:10 Single Ambig) &rst ixpk= 1563, iat= -1,2175, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2156,1853, &end # # 164 LYS HN 137 GLY HN 4.50 (# 1564:10 Unique) &rst ixpk= 1564, iat=2599,2175, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 166 LEU HN 137 GLY HN 4.50 (# 1565:10 Unique) &rst ixpk= 1565, iat=2640,2175, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:1566 137 GLY HN 4.50 (# 1566:10 Single Ambig) &rst ixpk= 1566, iat= -1,2175, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2182,2621, &end # # 79 MET HN 80 LEU HN 4.50 (# 1567:10 Unique) &rst ixpk= 1567, iat=1275,1294, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 176 PHE HN 177 THR HN 4.50 (# 1570:10 Unique) &rst ixpk= 1570, iat=2814,2834, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:1572 93 ALA HN 6.00 (# 1572:10 Single Ambig) &rst ixpk= 1572, iat= -1,1500, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1539,1555, &end # # 98 ARG HN 97 PHE HN 4.50 (# 1573:10 Unique) &rst ixpk= 1573, iat=1575,1555, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:1574 24 PHE HN 4.50 (# 1574:10 Single Ambig) &rst ixpk= 1574, iat= -1, 346, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 383, 405, &end # # 131 ILE HN 129 LYS HN 4.50 (# 1575:10 Unique) &rst ixpk= 1575, iat=2054,2020, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:1577 24 PHE HN 6.00 (# 1577:10 Single Ambig) &rst ixpk= 1577, iat= -1, 346, r1= 0.00, r2= 1.80, r3= 7.85, r4= 8.60, igr1=2695,2699,2697, 356, 360, &end # # 97 PHE HD 93 ALA HN 4.50 (# 1578:10 Unique) &rst ixpk= 1578, iat= -1,1500, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1563,1571, &end # # 24 PHE HD 24 PHE HN 4.50 (# 1580:10 Unique) &rst ixpk= 1580, iat= -1, 346, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 354, 362, &end # # 23 GLU HN 24 PHE HN 3.50 (# 1581:10 Unique) &rst ixpk= 1581, iat= 331, 346, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 60 PHE HZ 97 PHE HN 6.00 (# 1583:10 Unique) &rst ixpk= 1583, iat= 959,1555, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:1584 26 LYS HN 3.50 (# 1584:10 Single Ambig) &rst ixpk= 1584, iat= -1, 383, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 366, 346, &end # # 30 PHE HN 29 ASP HN 3.50 (# 1585:10 Unique) &rst ixpk= 1585, iat= 455, 443, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1587 29 ASP HN 4.50 (# 1587:10 Single Ambig) &rst ixpk= 1587, iat= -1, 443, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 405, 383, &end # # 31 MET HN 29 ASP HN 4.50 (# 1588:10 Unique) &rst ixpk= 1588, iat= 475, 443, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:1589 26 LYS HN 4.50 (# 1589:10 Single Ambig) &rst ixpk= 1589, iat= -1, 383, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 424,2693,2701, &end # # 28 LEU HN 29 ASP HN 3.50 (# 1590:10 Unique) &rst ixpk= 1590, iat= 424, 443, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 25 GLN HE2- 29 ASP HN 6.00 (# 1592:10 Unique) &rst ixpk= 1592, iat= -1, 443, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 378, 379, &end # # 0 AMB 10-2:1593 26 LYS HN 6.00 (# 1593:10 Single Ambig) &rst ixpk= 1593, iat= -1, 383, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1= 331, 378, 379, &end # # 66 TRP HN 65 LYS HN 3.50 (# 1594:10 Unique) &rst ixpk= 1594, iat=1049,1027, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 33 ASP HN 34 VAL HN 3.50 (# 1595:10 Unique) &rst ixpk= 1595, iat= 516, 528, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 35 MET HN 34 VAL HN 3.50 (# 1598:10 Unique) &rst ixpk= 1598, iat= 544, 528, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 162 PHE HN 163 VAL HN 3.50 (# 1599:10 Unique) &rst ixpk= 1599, iat=2563,2583, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 176 PHE HD 34 VAL HN 4.50 (# 1600:10 Unique) &rst ixpk= 1600, iat= -1, 528, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2822,2830, &end # # 0 AMB 10-2:1601 163 VAL HN 6.00 (# 1601:10 Single Ambig) &rst ixpk= 1601, iat= -1,2583, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2124,2133,2470, &end # # 162 PHE HD 163 VAL HN 6.00 (# 1602:10 Unique) &rst ixpk= 1602, iat= -1,2583, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2571,2579, &end # # 127 ALA HN 128 ALA HN 3.50 (# 1603:10 Unique) &rst ixpk= 1603, iat=2000,2010, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1605 96 VAL HN 4.50 (# 1605:10 Single Ambig) &rst ixpk= 1605, iat= -1,1539, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1510,1575, &end # # 52 THR HN 53 SER HN 3.50 (# 1606:10 Unique) &rst ixpk= 1606, iat= 818, 832, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 82 LEU HN 53 SER HN 6.00 (# 1607:10 Unique) &rst ixpk= 1607, iat=1332, 832, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 54 TYR HN 53 SER HN 4.50 (# 1608:10 Unique) &rst ixpk= 1608, iat= 843, 832, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 53 SER HG 53 SER HN 4.50 (# 1610:10 Unique) &rst ixpk= 1610, iat= 839, 832, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:1611 53 SER HN 4.50 (# 1611:10 Single Ambig) &rst ixpk= 1611, iat= -1, 832, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 814, 789, &end # # 128 ALA HN 130 ASP HN 6.00 (# 1612:10 Unique) &rst ixpk= 1612, iat=2010,2042, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 179 LEU HN 180 GLN HN 3.50 (# 1613:10 Unique) &rst ixpk= 1613, iat=2863,2882, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 89 ILE HN 90 ASN HN 3.50 (# 1614:10 Unique) &rst ixpk= 1614, iat=1430,1449, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 94 THR HN 95 GLU HN 3.50 (# 1616:10 Unique) &rst ixpk= 1616, iat=1510,1524, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1618 31 MET HN 3.50 (# 1618:10 Single Ambig) &rst ixpk= 1618, iat= -1, 475, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 494, 455, &end # # 0 AMB 10-2:1620 143 GLN HN 3.50 (# 1620:10 Single Ambig) &rst ixpk= 1620, iat= -1,2267, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2247,2279,2280, &end # # 131 ILE HN 130 ASP HN 3.50 (# 1622:10 Unique) &rst ixpk= 1622, iat=2054,2042, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 150 THR HN 151 LEU HN 3.50 (# 1623:10 Unique) &rst ixpk= 1623, iat=2378,2392, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 90 ASN HD2- 90 ASN HN 3.50 (# 1624:10 Unique) &rst ixpk= 1624, iat= -1,1449, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1458,1459, &end # # 129 LYS HN 130 ASP HN 3.50 (# 1627:10 Unique) &rst ixpk= 1627, iat=2020,2042, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 181 LYS HN 180 GLN HN 4.50 (# 1628:10 Unique) &rst ixpk= 1628, iat=2899,2882, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:1629 31 MET HN 4.50 (# 1629:10 Single Ambig) &rst ixpk= 1629, iat= -1, 475, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 465, 469, 467, &end # # 96 VAL HN 95 GLU HN 3.50 (# 1630:10 Unique) &rst ixpk= 1630, iat=1539,1524, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 142 PHE HD 143 GLN HN 6.00 (# 1631:10 Unique) &rst ixpk= 1631, iat= -1,2267, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2255,2263, &end # # 0 AMB 10-2:1632 151 LEU HN 4.50 (# 1632:10 Single Ambig) &rst ixpk= 1632, iat= -1,2392, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2424,2460,2464,2462,2458,2466, &end # # 29 ASP HN 31 MET HN 4.50 (# 1633:10 Unique) &rst ixpk= 1633, iat= 443, 475, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:1634 143 GLN HN 3.50 (# 1634:10 Single Ambig) &rst ixpk= 1634, iat= -1,2267, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2249,2342, &end # # 0 AMB 10-2:1635 83 THR HN 6.00 (# 1635:10 Single Ambig) &rst ixpk= 1635, iat= -1,1351, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1367,1903, &end # # 147 SER HN 146 GLU HN 3.50 (# 1637:10 Unique) &rst ixpk= 1637, iat=2335,2320, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 148 GLN HN 146 GLU HN 6.00 (# 1639:10 Unique) &rst ixpk= 1639, iat=2346,2320, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 153 LYS HN 152 HIS HN 3.50 (# 1640:10 Unique) &rst ixpk= 1640, iat=2428,2411, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 47 ALA HN 46 ALA HN 6.00 (# 1641:10 Unique) &rst ixpk= 1641, iat= 744, 734, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 151 LEU HN 152 HIS HN 3.50 (# 1642:10 Unique) &rst ixpk= 1642, iat=2392,2411, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1643 152 HIS HN 4.50 (# 1643:10 Single Ambig) &rst ixpk= 1643, iat= -1,2411, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2450,2470, &end # # 0 AMB 10-2:1644 46 ALA HN 4.50 (# 1644:10 Single Ambig) &rst ixpk= 1644, iat= -1, 734, r1= 0.00, r2= 1.80, r3= 6.22, r4= 6.97, igr1= 957, 961, 927, 160, 164, 923, 931, &end # # 152 HIS HD2 152 HIS HN 3.50 (# 1646:10 Unique) &rst ixpk= 1646, iat=2424,2411, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 45 PHE HD 46 ALA HN 4.50 (# 1647:10 Unique) &rst ixpk= 1647, iat= -1, 734, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 722, 730, &end # # 45 PHE HA 46 ALA HN 3.50 (# 1648:10 Unique) &rst ixpk= 1648, iat= 716, 734, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 45 PHE HN 46 ALA HN 4.50 (# 1649:10 Unique) &rst ixpk= 1649, iat= 714, 734, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 11 PHE HD 47 ALA HN 6.00 (# 1652:10 Unique) &rst ixpk= 1652, iat= -1, 744, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 158, 166, &end # # 0 AMB 10-2:1653 47 ALA HN 4.50 (# 1653:10 Single Ambig) &rst ixpk= 1653, iat= -1, 744, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 923, 931, 927, &end # # 162 PHE HD 157 LYS HN 4.50 (# 1654:10 Unique) &rst ixpk= 1654, iat= -1,2491, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2571,2579, &end # # 47 ALA HA 47 ALA HN 3.50 (# 1655:10 Preassigned) &rst ixpk= 1655, iat= 746, 744, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 183 ILE HN 182 LYS HN 3.50 (# 1656:10 Unique) &rst ixpk= 1656, iat=2943,2921, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 181 LYS HN 182 LYS HN 3.50 (# 1657:10 Unique) &rst ixpk= 1657, iat=2899,2921, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1658 157 LYS HN 4.50 (# 1658:10 Single Ambig) &rst ixpk= 1658, iat= -1,2491, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2573,2577,2575, &end # # 156 SER HG 157 LYS HN 4.50 (# 1659:10 Unique) &rst ixpk= 1659, iat=2487,2491, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 66 TRP HN 67 LYS HN 3.50 (# 1660:10 Unique) &rst ixpk= 1660, iat=1049,1073, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 63 TYR HD 67 LYS HN 4.50 (# 1661:10 Unique) &rst ixpk= 1661, iat= -1,1073, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 998,1007, &end # # 68 ASP HN 67 LYS HN 4.50 (# 1662:10 Unique) &rst ixpk= 1662, iat=1095,1073, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 144 THR HN 142 PHE HN 4.50 (# 1663:10 Unique) &rst ixpk= 1663, iat=2284,2247, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 44 GLN HN 45 PHE HN 4.50 (# 1664:10 Unique) &rst ixpk= 1664, iat= 697, 714, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 66 TRP HN 64 VAL HN 6.00 (# 1665:10 Unique) &rst ixpk= 1665, iat=1049,1011, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 65 LYS HN 64 VAL HN 3.50 (# 1667:10 Preassigned) &rst ixpk= 1667, iat=1027,1011, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 90 ASN HD2- 124 ASN HD2+ 3.50 (# 1668:10 Preassigned) &rst ixpk= 1668, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1458,1459, igr2=1964,1965, &end # # 143 GLN HN 142 PHE HN 3.50 (# 1669:10 Unique) &rst ixpk= 1669, iat=2267,2247, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 63 TYR HD 64 VAL HN 3.50 (# 1670:10 Unique) &rst ixpk= 1670, iat= -1,1011, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 998,1007, &end # # 0 AMB 10-2:1671 45 PHE HN 4.50 (# 1671:10 Single Ambig) &rst ixpk= 1671, iat= -1, 714, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1= 724, 728, 709, 710, 927, &end # # 0 AMB 10-2:1672 142 PHE HN 4.50 (# 1672:10 Single Ambig) &rst ixpk= 1672, iat= -1,2247, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2257,2261,2259, &end # # 63 TYR HD 45 PHE HN 3.50 (# 1673:10 Unique) &rst ixpk= 1673, iat= -1, 714, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 998,1007, &end # # 142 PHE HD 142 PHE HN 3.50 (# 1674:10 Unique) &rst ixpk= 1674, iat= -1,2247, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2255,2263, &end # # 44 GLN HE2- 45 PHE HN 6.00 (# 1675:10 Unique) &rst ixpk= 1675, iat= -1, 714, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 709, 710, &end # # 45 PHE HD 45 PHE HN 3.50 (# 1676:10 Unique) &rst ixpk= 1676, iat= -1, 714, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 722, 730, &end # # 45 PHE HA 45 PHE HN 4.50 (# 1677:10 Unique) &rst ixpk= 1677, iat= 716, 714, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 142 PHE HA 142 PHE HN 3.50 (# 1678:10 Unique) &rst ixpk= 1678, iat=2249,2247, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 52 THR HN 51 SER HN 4.50 (# 1681:10 Unique) &rst ixpk= 1681, iat= 818, 807, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 73 LEU HN 72 LEU HN 3.50 (# 1682:10 Unique) &rst ixpk= 1682, iat=1162,1143, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 24 PHE HE 16 SER HN 6.00 (# 1683:10 Unique) &rst ixpk= 1683, iat= -1, 228, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 356, 360, &end # # 81 LEU HN 51 SER HN 6.00 (# 1684:10 Unique) &rst ixpk= 1684, iat=1313, 807, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 44 GLN HE2+ 44 GLN HN 3.50 (# 1685:10 Unique) &rst ixpk= 1685, iat= -1, 697, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 709, 710, &end # # 0 AMB 10-2:1686 16 SER HN 4.50 (# 1686:10 Single Ambig) &rst ixpk= 1686, iat= -1, 228, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 269,1313, &end # # 18 SER HN 17 MET HN 3.50 (# 1687:10 Unique) &rst ixpk= 1687, iat= 258, 239, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 50 PHE HD 51 SER HN 4.50 (# 1688:10 Unique) &rst ixpk= 1688, iat= -1, 807, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 795, 803, &end # # 44 GLN HE2- 44 GLN HN 3.50 (# 1689:10 Unique) &rst ixpk= 1689, iat= -1, 697, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 709, 710, &end # # 0 AMB 10-2:1691 44 GLN HN 6.00 (# 1691:10 Single Ambig) &rst ixpk= 1691, iat= -1, 697, r1= 0.00, r2= 1.80, r3= 7.85, r4= 8.60, igr1= 955, 963, 998,1007, 726, &end # # 0 AMB 10-2:1692 16 SER HN 4.50 (# 1692:10 Single Ambig) &rst ixpk= 1692, iat= -1, 228, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 814,1361, &end # # 0 AMB 10-2:1693 17 MET HN 4.50 (# 1693:10 Single Ambig) &rst ixpk= 1693, iat= -1, 239, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 814,1361, &end # # 50 PHE HA 51 SER HN 3.50 (# 1694:10 Unique) &rst ixpk= 1694, iat= 789, 807, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 45 PHE HN 44 GLN HN 4.50 (# 1695:10 Unique) &rst ixpk= 1695, iat= 714, 697, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 54 TYR HA 51 SER HN 4.50 (# 1696:10 Unique) &rst ixpk= 1696, iat= 845, 807, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 43 TYR HA 44 GLN HN 3.50 (# 1697:10 Unique) &rst ixpk= 1697, iat= 678, 697, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 38 LEU HN 39 SER HN 3.50 (# 1699:10 Unique) &rst ixpk= 1699, iat= 607, 626, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 81 LEU HN 17 MET HN 3.50 (# 1700:10 Unique) &rst ixpk= 1700, iat=1313, 239, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1701 162 PHE HN 3.50 (# 1701:10 Single Ambig) &rst ixpk= 1701, iat= -1,2563, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2548,2583, &end # # 63 TYR HD 68 ASP HN 6.00 (# 1702:10 Unique) &rst ixpk= 1702, iat= -1,1095, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 998,1007, &end # # 171 LYS HN 173 LYS HN 6.00 (# 1704:10 Unique) &rst ixpk= 1704, iat=2720,2761, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 162 PHE HD 162 PHE HN 3.50 (# 1710:10 Unique) &rst ixpk= 1710, iat= -1,2563, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2571,2579, &end # # 154 PHE HD 154 PHE HN 3.50 (# 1711:10 Unique) &rst ixpk= 1711, iat= -1,2450, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2458,2466, &end # # 148 GLN HN 147 SER HN 4.50 (# 1714:10 Unique) &rst ixpk= 1714, iat=2346,2335, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:1715 75 HIS HN 4.50 (# 1715:10 Single Ambig) &rst ixpk= 1715, iat= -1,1203, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1220,1181, &end # # 147 SER HG 147 SER HN 6.00 (# 1716:10 Unique) &rst ixpk= 1716, iat=2342,2335, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 33 ASP HN 32 LYS HN 3.50 (# 1717:10 Unique) &rst ixpk= 1717, iat= 516, 494, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 66 TRP HE3 66 TRP HN 4.50 (# 1719:10 Unique) &rst ixpk= 1719, iat=1068,1049, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 65 LYS HN 66 TRP HN 3.50 (# 1720:10 Unique) &rst ixpk= 1720, iat=1027,1049, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 66 TRP HD1 66 TRP HN 4.50 (# 1721:10 Unique) &rst ixpk= 1721, iat=1057,1049, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 68 ASP HN 66 TRP HN 6.00 (# 1724:10 Unique) &rst ixpk= 1724, iat=1095,1049, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:1727 0 AMB 10-1:1727 3.50 (# 1727:10 Double Ambig) &rst ixpk= 1727, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 383,2378, igr2= 366,2363, &end # # 151 LEU HN 149 GLU HN 6.00 (# 1728:10 Unique) &rst ixpk= 1728, iat=2392,2363, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 172 LEU HN 171 LYS HN 3.50 (# 1729:10 Unique) &rst ixpk= 1729, iat=2742,2720, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 169 PHE HD 171 LYS HN 6.00 (# 1731:10 Unique) &rst ixpk= 1731, iat= -1,2720, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2693,2701, &end # # 34 VAL HN 35 MET HN 3.50 (# 1734:10 Unique) &rst ixpk= 1734, iat= 528, 544, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 152 HIS HN 153 LYS HN 3.50 (# 1739:10 Unique) &rst ixpk= 1739, iat=2411,2428, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 154 PHE HN 153 LYS HN 3.50 (# 1746:10 Unique) &rst ixpk= 1746, iat=2450,2428, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1750 22 ASP HN 4.50 (# 1750:10 Single Ambig) &rst ixpk= 1750, iat= -1, 319, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 346, 366, &end # # 60 PHE HN 61 SER HN 3.50 (# 1751:10 Preassigned) &rst ixpk= 1751, iat= 947, 967, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 72 LEU HN 73 LEU HN 3.50 (# 1752:10 Unique) &rst ixpk= 1752, iat=1143,1162, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 107 ALA HN 106 ASP HN 3.50 (# 1753:10 Unique) &rst ixpk= 1753, iat=1715,1703, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 71 ALA HN 73 LEU HN 4.50 (# 1754:10 Unique) &rst ixpk= 1754, iat=1133,1162, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 23 GLU HN 22 ASP HN 3.50 (# 1755:10 Unique) &rst ixpk= 1755, iat= 331, 319, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 142 PHE HE 117 GLY HN 3.50 (# 1757:10 Unique) &rst ixpk= 1757, iat= -1,1879, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2257,2261, &end # # 0 AMB 10-2:1758 117 GLY HN 4.50 (# 1758:10 Single Ambig) &rst ixpk= 1758, iat= -1,1879, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2255,2263,2243, &end # # 116 ASP HA 117 GLY HN 4.50 (# 1759:10 Unique) &rst ixpk= 1759, iat=1869,1879, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:1760 117 GLY HN 4.50 (# 1760:10 Single Ambig) &rst ixpk= 1760, iat= -1,1879, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1855,1361, &end # # 0 AMB 10-2:1763 137 GLY HN 6.00 (# 1763:10 Single Ambig) &rst ixpk= 1763, iat= -1,2175, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2139,1836, &end # # 0 AMB 10-2:1764 80 LEU HN 6.00 (# 1764:10 Single Ambig) &rst ixpk= 1764, iat= -1,1294, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1= 782, 783, 818, &end # # 81 LEU HN 80 LEU HN 4.50 (# 1767:10 Unique) &rst ixpk= 1767, iat=1313,1294, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 78 HIS HD2 80 LEU HN 3.50 (# 1770:10 Unique) &rst ixpk= 1770, iat=1271,1294, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 178 GLU HN 177 THR HN 3.50 (# 1772:10 Unique) &rst ixpk= 1772, iat=2848,2834, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 97 PHE HA 97 PHE HN 3.50 (# 1773:10 Unique) &rst ixpk= 1773, iat=1557,1555, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 184 TYR HA 185 VAL HN 3.50 (# 1774:10 Unique) &rst ixpk= 1774, iat=2964,2983, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1775 97 PHE HN 4.50 (# 1775:10 Single Ambig) &rst ixpk= 1775, iat= -1,1555, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1526,1512, &end # # 94 THR HA 93 ALA HN 6.00 (# 1776:10 Unique) &rst ixpk= 1776, iat=1512,1500, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 128 ALA HA 129 LYS HN 3.50 (# 1777:10 Unique) &rst ixpk= 1777, iat=2012,2020, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1778 24 PHE HN 4.50 (# 1778:10 Single Ambig) &rst ixpk= 1778, iat= -1, 346, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 315, 271, 321, &end # # 126 ASP HA 129 LYS HN 4.50 (# 1779:10 Unique) &rst ixpk= 1779, iat=1990,2020, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:1780 93 ALA HN 3.50 (# 1780:10 Single Ambig) &rst ixpk= 1780, iat= -1,1500, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1502,1451, &end # # 93 ALA HA 93 ALA HN 3.50 (# 1781:10 Preassigned) &rst ixpk= 1781, iat=1502,1500, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 127 ALA HA 129 LYS HN 4.50 (# 1782:10 Unique) &rst ixpk= 1782, iat=2002,2020, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:1783 97 PHE HN 3.50 (# 1783:10 Single Ambig) &rst ixpk= 1783, iat= -1,1555, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1541,1502, &end # # 91 TYR HA 93 ALA HN 6.00 (# 1784:10 Unique) &rst ixpk= 1784, iat=1465,1500, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 24 PHE HA 24 PHE HN 3.50 (# 1785:10 Unique) &rst ixpk= 1785, iat= 348, 346, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1786 129 LYS HN 3.50 (# 1786:10 Single Ambig) &rst ixpk= 1786, iat= -1,2020, r1= 0.00, r2= 1.80, r3= 4.58, r4= 5.33, igr1=2024,2025,2024,2025,2022, &end # # 92 VAL HA 93 ALA HN 4.50 (# 1787:10 Unique) &rst ixpk= 1787, iat=1486,1500, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 97 PHE HB+ 97 PHE HN 3.50 (# 1788:10 Unique) &rst ixpk= 1788, iat= -1,1555, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1559,1560, &end # # 23 GLU HA 24 PHE HN 4.50 (# 1789:10 Unique) &rst ixpk= 1789, iat= 333, 346, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 89 ILE HA 93 ALA HN 4.50 (# 1790:10 Unique) &rst ixpk= 1790, iat=1432,1500, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 184 TYR QB 185 VAL HN 3.50 (# 1791:10 Preassigned) &rst ixpk= 1791, iat= -1,2983, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2966,2967, &end # # 24 PHE HB3 24 PHE HN 3.50 (# 1792:10 Unique) &rst ixpk= 1792, iat= 351, 346, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1793 93 ALA HN 4.50 (# 1793:10 Single Ambig) &rst ixpk= 1793, iat= -1,1500, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1468,1559,1560, &end # # 97 PHE HB- 97 PHE HN 3.50 (# 1794:10 Unique) &rst ixpk= 1794, iat= -1,1555, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1559,1560, &end # # 129 LYS QE 129 LYS HN 6.00 (# 1795:10 Unique) &rst ixpk= 1795, iat= -1,2020, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2033,2034, &end # # 0 AMB 10-2:1796 129 LYS HN 4.50 (# 1796:10 Single Ambig) &rst ixpk= 1796, iat= -1,2020, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1992,1993,2046,2047, &end # # 24 PHE HB2 24 PHE HN 3.50 (# 1798:10 Unique) &rst ixpk= 1798, iat= 350, 346, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1799 97 PHE HN 6.00 (# 1799:10 Single Ambig) &rst ixpk= 1799, iat= -1,1555, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1488,1634, &end # # 0 AMB 10-2:1800 24 PHE HN 4.50 (# 1800:10 Single Ambig) &rst ixpk= 1800, iat= -1, 346, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 370, 371, 370, 371, &end # # 125 ILE HB 129 LYS HN 6.00 (# 1801:10 Unique) &rst ixpk= 1801, iat=1973,2020, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 96 VAL HB 93 ALA HN 6.00 (# 1802:10 Unique) &rst ixpk= 1802, iat=1543,1500, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 96 VAL HB 97 PHE HN 3.50 (# 1803:10 Unique) &rst ixpk= 1803, iat=1543,1555, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 92 VAL HB 93 ALA HN 3.50 (# 1804:10 Unique) &rst ixpk= 1804, iat=1488,1500, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 30 PHE HA 29 ASP HN 6.00 (# 1805:10 Unique) &rst ixpk= 1805, iat= 457, 443, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:1807 29 ASP HN 3.50 (# 1807:10 Single Ambig) &rst ixpk= 1807, iat= -1, 443, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 445, 385, &end # # 25 GLN HA 26 LYS HN 4.50 (# 1808:10 Unique) &rst ixpk= 1808, iat= 368, 383, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:1809 26 LYS HN 6.00 (# 1809:10 Single Ambig) &rst ixpk= 1809, iat= -1, 383, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 407, 426, &end # # 28 LEU HA 29 ASP HN 4.50 (# 1810:10 Unique) &rst ixpk= 1810, iat= 426, 443, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 30 PHE QB 29 ASP HN 4.50 (# 1811:10 Unique) &rst ixpk= 1811, iat= -1, 443, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 459, 460, &end # # 23 GLU HA 26 LYS HN 3.50 (# 1812:10 Unique) &rst ixpk= 1812, iat= 333, 383, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1813 26 LYS HN 4.50 (# 1813:10 Single Ambig) &rst ixpk= 1813, iat= -1, 383, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 396, 397,2690, &end # # 29 ASP HB- 29 ASP HN 3.50 (# 1814:10 Unique) &rst ixpk= 1814, iat= -1, 443, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 447, 448, &end # # 0 AMB 10-2:1815 26 LYS HN 4.50 (# 1815:10 Single Ambig) &rst ixpk= 1815, iat= -1, 383, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 447, 448, 323, 324, 323, 324, &end # # 0 AMB 10-2:1816 29 ASP HN 6.00 (# 1816:10 Single Ambig) &rst ixpk= 1816, iat= -1, 443, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1= 504, 505, 390, 391, &end # # 0 AMB 10-2:1817 26 LYS HN 4.50 (# 1817:10 Single Ambig) &rst ixpk= 1817, iat= -1, 383, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1= 373, 374, 373, 374, 350, &end # # 25 GLN HB- 29 ASP HN 4.50 (# 1818:10 Unique) &rst ixpk= 1818, iat= -1, 443, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 370, 371, &end # # 25 GLN HB- 26 LYS HN 3.50 (# 1819:10 Unique) &rst ixpk= 1819, iat= -1, 383, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 370, 371, &end # # 62 ASP HA 65 LYS HN 3.50 (# 1821:10 Unique) &rst ixpk= 1821, iat= 980,1027, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 30 PHE HA 34 VAL HN 4.50 (# 1822:10 Unique) &rst ixpk= 1822, iat= 457, 528, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 61 SER HA 65 LYS HN 4.50 (# 1823:10 Unique) &rst ixpk= 1823, iat= 969,1027, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 22 ASP HA 26 LYS HN 4.50 (# 1824:10 Unique) &rst ixpk= 1824, iat= 321, 383, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 33 ASP HA 34 VAL HN 4.50 (# 1825:10 Unique) &rst ixpk= 1825, iat= 518, 528, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:1826 163 VAL HN 4.50 (# 1826:10 Single Ambig) &rst ixpk= 1826, iat= -1,2583, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2529,2567,2568, &end # # 0 AMB 10-2:1827 65 LYS HN 4.50 (# 1827:10 Single Ambig) &rst ixpk= 1827, iat= -1,1027, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 971, 972, 994, 995, &end # # 0 AMB 10-2:1828 65 LYS HN 4.50 (# 1828:10 Single Ambig) &rst ixpk= 1828, iat= -1,1027, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 992, 994, 995, &end # # 162 PHE HA 163 VAL HN 4.50 (# 1829:10 Unique) &rst ixpk= 1829, iat=2565,2583, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:1831 34 VAL HN 6.00 (# 1831:10 Single Ambig) &rst ixpk= 1831, iat= -1, 528, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2818,2819, 546, &end # # 34 VAL HA 34 VAL HN 3.50 (# 1832:10 Unique) &rst ixpk= 1832, iat= 530, 528, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1833 65 LYS HN 6.00 (# 1833:10 Single Ambig) &rst ixpk= 1833, iat= -1,1027, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1053, 983, &end # # 0 AMB 10-2:1834 65 LYS HN 4.50 (# 1834:10 Single Ambig) &rst ixpk= 1834, iat= -1,1027, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1040,1041,1040,1041, &end # # 162 PHE HB- 163 VAL HN 4.50 (# 1835:10 Unique) &rst ixpk= 1835, iat= -1,2583, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2567,2568, &end # # 33 ASP QB 34 VAL HN 3.50 (# 1836:10 Unique) &rst ixpk= 1836, iat= -1, 528, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 520, 521, &end # # 31 MET HA 34 VAL HN 3.50 (# 1837:10 Unique) &rst ixpk= 1837, iat= 477, 528, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1838 34 VAL HN 4.50 (# 1838:10 Single Ambig) &rst ixpk= 1838, iat= -1, 528, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 551, 552, 482, 483, &end # # 64 VAL HB 65 LYS HN 3.50 (# 1839:10 Unique) &rst ixpk= 1839, iat=1015,1027, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 125 ILE HA 128 ALA HN 4.50 (# 1840:10 Unique) &rst ixpk= 1840, iat=1971,2010, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 128 ALA HA 128 ALA HN 3.50 (# 1841:10 Unique) &rst ixpk= 1841, iat=2012,2010, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1842 128 ALA HN 4.50 (# 1842:10 Single Ambig) &rst ixpk= 1842, iat= -1,2010, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1990,1451, &end # # 127 ALA HA 128 ALA HN 3.50 (# 1843:10 Unique) &rst ixpk= 1843, iat=2002,2010, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1844 128 ALA HN 4.50 (# 1844:10 Single Ambig) &rst ixpk= 1844, iat= -1,2010, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=2024,2025,2024,2025,2022, &end # # 126 ASP QB 128 ALA HN 4.50 (# 1845:10 Unique) &rst ixpk= 1845, iat= -1,2010, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1992,1993, &end # # 125 ILE HB 128 ALA HN 4.50 (# 1846:10 Unique) &rst ixpk= 1846, iat=1973,2010, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 96 VAL HA 96 VAL HN 3.50 (# 1849:10 Unique) &rst ixpk= 1849, iat=1541,1539, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 52 THR HB 53 SER HN 3.50 (# 1850:10 Unique) &rst ixpk= 1850, iat= 822, 832, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 91 TYR HA 90 ASN HN 6.00 (# 1851:10 Unique) &rst ixpk= 1851, iat=1465,1449, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 51 SER HB+ 53 SER HN 4.50 (# 1852:10 Unique) &rst ixpk= 1852, iat= -1, 832, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 811, 812, &end # # 0 AMB 10-2:1853 53 SER HN 3.50 (# 1853:10 Single Ambig) &rst ixpk= 1853, iat= -1, 832, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 836, 837, 834, &end # # 92 VAL HA 96 VAL HN 3.50 (# 1854:10 Unique) &rst ixpk= 1854, iat=1486,1539, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 97 PHE HB- 96 VAL HN 4.50 (# 1855:10 Unique) &rst ixpk= 1855, iat= -1,1539, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1559,1560, &end # # 96 VAL HB 96 VAL HN 3.50 (# 1856:10 Unique) &rst ixpk= 1856, iat=1543,1539, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1857 60 PHE HN 3.50 (# 1857:10 Single Ambig) &rst ixpk= 1857, iat= -1, 947, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 939, 940, 951, 952, &end # # 130 ASP HA 130 ASP HN 3.50 (# 1858:10 Unique) &rst ixpk= 1858, iat=2044,2042, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 144 THR HA 143 GLN HN 6.00 (# 1862:10 Unique) &rst ixpk= 1862, iat=2286,2267, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:1863 0 AMB 10-1:1863 3.50 (# 1863:10 Double Ambig) &rst ixpk= 1863, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1526,1512,2012, igr2=1524,2042, &end # # 0 AMB 10-2:1864 83 THR HN 3.50 (# 1864:10 Single Ambig) &rst ixpk= 1864, iat= -1,1351, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1355, 820, &end # # 141 HIS HA 143 GLN HN 3.50 (# 1865:10 Unique) &rst ixpk= 1865, iat=2232,2267, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 151 LEU HA 151 LEU HN 3.50 (# 1866:10 Preassigned) &rst ixpk= 1866, iat=2394,2392, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1867 95 GLU HN 3.50 (# 1867:10 Single Ambig) &rst ixpk= 1867, iat= -1,1524, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1514,1541,1502, &end # # 143 GLN HA 143 GLN HN 3.50 (# 1868:10 Preassigned) &rst ixpk= 1868, iat=2269,2267, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 176 PHE HA 180 GLN HN 4.50 (# 1869:10 Unique) &rst ixpk= 1869, iat=2816,2882, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:1870 143 GLN HN 4.50 (# 1870:10 Single Ambig) &rst ixpk= 1870, iat= -1,2267, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2210,2339,2340, &end # # 0 AMB 10-2:1871 0 AMB 10-1:1871 3.50 (# 1871:10 Double Ambig) &rst ixpk= 1871, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1465,2022,2024,2025,2024,2025, igr2=1524,2042, &end # # 131 ILE HA 130 ASP HN 6.00 (# 1872:10 Unique) &rst ixpk= 1872, iat=2056,2042, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 177 THR HA 180 GLN HN 4.50 (# 1873:10 Unique) &rst ixpk= 1873, iat=2836,2882, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:1874 90 ASN HN 3.50 (# 1874:10 Single Ambig) &rst ixpk= 1874, iat= -1,1449, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1451,1415,1416, &end # # 180 GLN HA 180 GLN HN 4.50 (# 1876:10 Unique) &rst ixpk= 1876, iat=2884,2882, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 142 PHE HB3 143 GLN HN 4.50 (# 1877:10 Unique) &rst ixpk= 1877, iat=2252,2267, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 28 LEU HA 31 MET HN 4.50 (# 1878:10 Unique) &rst ixpk= 1878, iat= 426, 475, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:1879 95 GLU HN 4.50 (# 1879:10 Single Ambig) &rst ixpk= 1879, iat= -1,1524, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1486,1559,1560, &end # # 13 PHE HB- 31 MET HN 6.00 (# 1880:10 Unique) &rst ixpk= 1880, iat= -1, 475, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 193, 194, &end # # 89 ILE HA 90 ASN HN 4.50 (# 1882:10 Unique) &rst ixpk= 1882, iat=1432,1449, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 129 LYS QE 130 ASP HN 4.50 (# 1883:10 Unique) &rst ixpk= 1883, iat= -1,2042, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2033,2034, &end # # 149 GLU HA 151 LEU HN 4.50 (# 1884:10 Unique) &rst ixpk= 1884, iat=2365,2392, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 141 HIS HB- 143 GLN HN 4.50 (# 1885:10 Unique) &rst ixpk= 1885, iat= -1,2267, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2234,2235, &end # # 129 LYS QG 130 ASP HN 3.50 (# 1886:10 Unique) &rst ixpk= 1886, iat= -1,2042, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2027,2028, &end # # 90 ASN QB 90 ASN HN 3.50 (# 1887:10 Unique) &rst ixpk= 1887, iat= -1,1449, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1453,1454, &end # # 31 MET HA 31 MET HN 3.50 (# 1888:10 Preassigned) &rst ixpk= 1888, iat= 477, 475, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1889 90 ASN HN 6.00 (# 1889:10 Single Ambig) &rst ixpk= 1889, iat= -1,1449, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1398,1467, &end # # 0 AMB 10-2:1891 143 GLN HN 3.50 (# 1891:10 Single Ambig) &rst ixpk= 1891, iat= -1,2267, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2274,2275,2271,2272, &end # # 0 AMB 10-2:1892 143 GLN HN 3.50 (# 1892:10 Single Ambig) &rst ixpk= 1892, iat= -1,2267, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=2274,2275,2274,2275,2271,2272,2271,2272, &end # # 148 GLN HG- 143 GLN HN 6.00 (# 1893:10 Unique) &rst ixpk= 1893, iat= -1,2267, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2353,2354, &end # # 31 MET HG+ 31 MET HN 3.50 (# 1894:10 Unique) &rst ixpk= 1894, iat= -1, 475, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 482, 483, &end # # 125 ILE HB 90 ASN HN 6.00 (# 1895:10 Unique) &rst ixpk= 1895, iat=1973,1449, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 180 GLN QG 180 GLN HN 4.50 (# 1898:10 Unique) &rst ixpk= 1898, iat= -1,2882, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2889,2890, &end # # 151 LEU HB2 151 LEU HN 3.50 (# 1899:10 Unique) &rst ixpk= 1899, iat=2396,2392, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 144 THR HB 146 GLU HN 3.50 (# 1901:10 Unique) &rst ixpk= 1901, iat=2288,2320, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 10 VAL HA 46 ALA HN 3.50 (# 1902:10 Unique) &rst ixpk= 1902, iat= 136, 734, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 144 THR HA 146 GLU HN 4.50 (# 1903:10 Unique) &rst ixpk= 1903, iat=2286,2320, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 151 LEU HA 152 HIS HN 3.50 (# 1904:10 Unique) &rst ixpk= 1904, iat=2394,2411, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 147 SER HA 146 GLU HN 6.00 (# 1905:10 Unique) &rst ixpk= 1905, iat=2337,2320, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 152 HIS HA 152 HIS HN 3.50 (# 1906:10 Unique) &rst ixpk= 1906, iat=2413,2411, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 146 GLU HA 146 GLU HN 3.50 (# 1907:10 Unique) &rst ixpk= 1907, iat=2322,2320, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 46 ALA HA 46 ALA HN 4.50 (# 1908:10 Unique) &rst ixpk= 1908, iat= 736, 734, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 145 LYS HA 146 GLU HN 4.50 (# 1909:10 Unique) &rst ixpk= 1909, iat=2300,2320, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 152 HIS HB2 152 HIS HN 3.50 (# 1910:10 Unique) &rst ixpk= 1910, iat=2415,2411, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 45 PHE HB3 46 ALA HN 3.50 (# 1911:10 Unique) &rst ixpk= 1911, iat= 719, 734, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 152 HIS HB3 152 HIS HN 3.50 (# 1912:10 Unique) &rst ixpk= 1912, iat=2416,2411, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 149 GLU HA 152 HIS HN 3.50 (# 1914:10 Unique) &rst ixpk= 1914, iat=2365,2411, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 146 GLU HG+ 146 GLU HN 4.50 (# 1915:10 Unique) &rst ixpk= 1915, iat= -1,2320, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2327,2328, &end # # 146 GLU HG- 146 GLU HN 3.50 (# 1916:10 Unique) &rst ixpk= 1916, iat= -1,2320, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2327,2328, &end # # 0 AMB 10-2:1917 46 ALA HN 3.50 (# 1917:10 Single Ambig) &rst ixpk= 1917, iat= -1, 734, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 718, 551, 552, &end # # 151 LEU HB2 152 HIS HN 4.50 (# 1919:10 Unique) &rst ixpk= 1919, iat=2396,2411, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:1920 47 ALA HN 4.50 (# 1920:10 Single Ambig) &rst ixpk= 1920, iat= -1, 744, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 756, 917, &end # # 59 ASP HA 47 ALA HN 4.50 (# 1921:10 Unique) &rst ixpk= 1921, iat= 937, 744, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 174 ASP HA 174 ASP HN 3.50 (# 1922:10 Unique) &rst ixpk= 1922, iat=2785,2783, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1923 157 LYS HN 3.50 (# 1923:10 Single Ambig) &rst ixpk= 1923, iat= -1,2491, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2482,2484,2485, &end # # 157 LYS HA 157 LYS HN 3.50 (# 1924:10 Preassigned) &rst ixpk= 1924, iat=2493,2491, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 172 LEU HA 174 ASP HN 6.00 (# 1925:10 Unique) &rst ixpk= 1925, iat=2744,2783, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:1926 47 ALA HN 6.00 (# 1926:10 Single Ambig) &rst ixpk= 1926, iat= -1, 744, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1= 919, 920, 982, &end # # 0 AMB 10-2:1927 47 ALA HN 4.50 (# 1927:10 Single Ambig) &rst ixpk= 1927, iat= -1, 744, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1= 154, 155, 939, 940, 719, &end # # 174 ASP HB2 174 ASP HN 3.50 (# 1929:10 Preassigned) &rst ixpk= 1929, iat=2787,2783, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 173 LYS HB- 174 ASP HN 3.50 (# 1930:10 Unique) &rst ixpk= 1930, iat= -1,2783, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2765,2766, &end # # 182 LYS HA 182 LYS HN 3.50 (# 1931:10 Unique) &rst ixpk= 1931, iat=2923,2921, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1932 182 LYS HN 4.50 (# 1932:10 Single Ambig) &rst ixpk= 1932, iat= -1,2921, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2901,2945, &end # # 179 LEU HA 182 LYS HN 3.50 (# 1933:10 Unique) &rst ixpk= 1933, iat=2865,2921, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1934 157 LYS HN 4.50 (# 1934:10 Single Ambig) &rst ixpk= 1934, iat= -1,2491, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=2514,2515,2514,2515,2075, &end # # 67 LYS HA 67 LYS HN 2.70 (# 1935:10 Preassigned) &rst ixpk= 1935, iat=1075,1073, r1= 0.00, r2= 1.80, r3= 2.70, r4= 3.45, &end # # 63 TYR HA 67 LYS HN 4.50 (# 1936:10 Unique) &rst ixpk= 1936, iat= 992,1073, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:1937 67 LYS HN 4.50 (# 1937:10 Single Ambig) &rst ixpk= 1937, iat= -1,1073, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1029, 994, 995, &end # # 64 VAL HA 67 LYS HN 4.50 (# 1938:10 Unique) &rst ixpk= 1938, iat=1013,1073, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 66 TRP HB2 67 LYS HN 4.50 (# 1939:10 Unique) &rst ixpk= 1939, iat=1053,1073, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 68 ASP QB 67 LYS HN 6.00 (# 1940:10 Unique) &rst ixpk= 1940, iat= -1,1073, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1099,1100, &end # # 60 PHE HA 64 VAL HN 6.00 (# 1941:10 Unique) &rst ixpk= 1941, iat= 949,1011, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 60 PHE HA 45 PHE HN 4.50 (# 1942:10 Unique) &rst ixpk= 1942, iat= 949, 714, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 44 GLN HA 45 PHE HN 3.50 (# 1944:10 Unique) &rst ixpk= 1944, iat= 699, 714, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1945 64 VAL HN 4.50 (# 1945:10 Single Ambig) &rst ixpk= 1945, iat= -1,1011, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 980, 699, &end # # 44 GLN HA 45 PHE HN 3.50 (# 1946:10 Unique) &rst ixpk= 1946, iat= 699, 714, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 141 HIS HA 142 PHE HN 3.50 (# 1947:10 Unique) &rst ixpk= 1947, iat=2232,2247, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 61 SER HA 64 VAL HN 4.50 (# 1948:10 Unique) &rst ixpk= 1948, iat= 969,1011, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 143 GLN HA 142 PHE HN 6.00 (# 1949:10 Unique) &rst ixpk= 1949, iat=2269,2247, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 63 TYR HB+ 64 VAL HN 3.50 (# 1950:10 Unique) &rst ixpk= 1950, iat= -1,1011, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 994, 995, &end # # 0 AMB 10-2:1951 142 PHE HN 4.50 (# 1951:10 Single Ambig) &rst ixpk= 1951, iat= -1,2247, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=2339,2340,2210,1881,1882, &end # # 63 TYR HB+ 45 PHE HN 3.50 (# 1952:10 Unique) &rst ixpk= 1952, iat= -1, 714, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 994, 995, &end # # 63 TYR HB- 64 VAL HN 3.50 (# 1953:10 Unique) &rst ixpk= 1953, iat= -1,1011, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 994, 995, &end # # 63 TYR HB- 45 PHE HN 4.50 (# 1954:10 Unique) &rst ixpk= 1954, iat= -1, 714, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 994, 995, &end # # 142 PHE HB3 142 PHE HN 4.50 (# 1955:10 Unique) &rst ixpk= 1955, iat=2252,2247, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 64 VAL HB 64 VAL HN 3.50 (# 1956:10 Unique) &rst ixpk= 1956, iat=1015,1011, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1957 45 PHE HN 4.50 (# 1957:10 Single Ambig) &rst ixpk= 1957, iat= -1, 714, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 719, 951, 952, &end # # 0 AMB 10-2:1958 64 VAL HN 6.00 (# 1958:10 Single Ambig) &rst ixpk= 1958, iat= -1,1011, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1= 951, 952, 951, 952,1086,1087, &end # # 141 HIS HB+ 142 PHE HN 4.50 (# 1959:10 Unique) &rst ixpk= 1959, iat= -1,2247, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2234,2235, &end # # 141 HIS HB- 142 PHE HN 4.50 (# 1960:10 Unique) &rst ixpk= 1960, iat= -1,2247, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2234,2235, &end # # 142 PHE HB2 142 PHE HN 3.50 (# 1961:10 Unique) &rst ixpk= 1961, iat=2251,2247, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 44 GLN HG+ 45 PHE HN 4.50 (# 1962:10 Unique) &rst ixpk= 1962, iat= -1, 714, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 704, 705, &end # # 0 AMB 10-2:1963 45 PHE HN 3.50 (# 1963:10 Single Ambig) &rst ixpk= 1963, iat= -1, 714, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 701, 702, 701, 702, &end # # 15 GLY HA+ 16 SER HN 4.50 (# 1965:10 Unique) &rst ixpk= 1965, iat= -1, 228, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 223, 224, &end # # 51 SER HA 51 SER HN 3.50 (# 1969:10 Preassigned) &rst ixpk= 1969, iat= 809, 807, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 44 GLN HA 44 GLN HN 4.50 (# 1970:10 Unique) &rst ixpk= 1970, iat= 699, 697, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 15 GLY HA- 16 SER HN 4.50 (# 1971:10 Unique) &rst ixpk= 1971, iat= -1, 228, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 223, 224, &end # # 0 AMB 10-2:1972 51 SER HN 4.50 (# 1972:10 Single Ambig) &rst ixpk= 1972, iat= -1, 807, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1353, 820, &end # # 16 SER HA 17 MET HN 3.50 (# 1973:10 Unique) &rst ixpk= 1973, iat= 230, 239, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1974 124 ASN HD2+ 4.50 (# 1974:10 Single Ambig) &rst ixpk= 1974, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1451,1415,1416,2002, igr2=1964,1965, &end # # 16 SER HA 16 SER HN 3.50 (# 1975:10 Unique) &rst ixpk= 1975, iat= 230, 228, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 70 ASP HA 72 LEU HN 4.50 (# 1976:10 Unique) &rst ixpk= 1976, iat=1123,1143, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:1977 51 SER HN 6.00 (# 1977:10 Single Ambig) &rst ixpk= 1977, iat= -1, 807, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1= 822, 232, 233, 772, &end # # 16 SER QB 16 SER HN 4.50 (# 1979:10 Unique) &rst ixpk= 1979, iat= -1, 228, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 232, 233, &end # # 0 AMB 10-2:1980 17 MET HN 3.50 (# 1980:10 Single Ambig) &rst ixpk= 1980, iat= -1, 239, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 232, 233, 241, &end # # 17 MET HA 17 MET HN 3.50 (# 1981:10 Unique) &rst ixpk= 1981, iat= 241, 239, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1982 72 LEU HN 3.50 (# 1982:10 Single Ambig) &rst ixpk= 1982, iat= -1,1143, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1145,1117, &end # # 51 SER HB+ 51 SER HN 4.50 (# 1984:10 Unique) &rst ixpk= 1984, iat= -1, 807, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 811, 812, &end # # 83 THR MG2 16 SER HN 6.00 (# 1985:10 Unique) &rst ixpk= 1985, iat= -1, 228, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1357,1358,1359, &end # # 0 AMB 10-2:1986 51 SER HN 4.50 (# 1986:10 Single Ambig) &rst ixpk= 1986, iat= -1, 807, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 836, 837, 834,1369, &end # # 14 ASP HA 16 SER HN 4.50 (# 1987:10 Unique) &rst ixpk= 1987, iat= 211, 228, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 43 TYR HB2 44 GLN HN 4.50 (# 1988:10 Unique) &rst ixpk= 1988, iat= 680, 697, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 50 PHE HB2 51 SER HN 3.50 (# 1989:10 Unique) &rst ixpk= 1989, iat= 791, 807, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 66 TRP HB2 72 LEU HN 6.00 (# 1990:10 Unique) &rst ixpk= 1990, iat=1053,1143, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:1991 51 SER HN 4.50 (# 1991:10 Single Ambig) &rst ixpk= 1991, iat= -1, 807, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 792,1282,1283, &end # # 0 AMB 10-2:1992 72 LEU HN 4.50 (# 1992:10 Single Ambig) &rst ixpk= 1992, iat= -1,1143, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1099,1100,1125,1126, &end # # 17 MET HG+ 17 MET HN 3.50 (# 1993:10 Unique) &rst ixpk= 1993, iat= -1, 239, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 246, 247, &end # # 17 MET HG- 17 MET HN 4.50 (# 1994:10 Unique) &rst ixpk= 1994, iat= -1, 239, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 246, 247, &end # # 54 TYR HB+ 51 SER HN 6.00 (# 1995:10 Unique) &rst ixpk= 1995, iat= -1, 807, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 847, 848, &end # # 0 AMB 10-2:1996 44 GLN HN 3.50 (# 1996:10 Single Ambig) &rst ixpk= 1996, iat= -1, 697, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 701, 702, 681, &end # # 0 AMB 10-2:1997 17 MET HN 3.50 (# 1997:10 Single Ambig) &rst ixpk= 1997, iat= -1, 239, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 243, 244, 243, 244, &end # # 38 LEU HA 39 SER HN 3.50 (# 1998:10 Unique) &rst ixpk= 1998, iat= 609, 626, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:1999 17 MET HN 4.50 (# 1999:10 Single Ambig) &rst ixpk= 1999, iat= -1, 239, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1334, 809, &end # # 43 TYR HN 44 GLN HN 4.50 (# 2001:10 Unique) &rst ixpk= 2001, iat= 676, 697, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 39 SER QB 39 SER HN 3.50 (# 2002:10 Unique) &rst ixpk= 2002, iat= -1, 626, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 630, 631, &end # # 36 LYS HA 39 SER HN 4.50 (# 2003:10 Unique) &rst ixpk= 2003, iat= 565, 626, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 66 TRP HB3 72 LEU HN 6.00 (# 2006:10 Unique) &rst ixpk= 2006, iat=1054,1143, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 174 ASP HA 173 LYS HN 6.00 (# 2008:10 Unique) &rst ixpk= 2008, iat=2785,2761, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 68 ASP HA 68 ASP HN 3.50 (# 2009:10 Unique) &rst ixpk= 2009, iat=1097,1095, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 162 PHE HA 162 PHE HN 3.50 (# 2015:10 Unique) &rst ixpk= 2015, iat=2565,2563, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 154 PHE HA 154 PHE HN 3.50 (# 2016:10 Unique) &rst ixpk= 2016, iat=2452,2450, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 118 GLU HA 118 GLU HN 3.50 (# 2017:10 Unique) &rst ixpk= 2017, iat=1888,1886, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:2018 173 LYS HN 3.50 (# 2018:10 Single Ambig) &rst ixpk= 2018, iat= -1,2761, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2763,2722, &end # # 161 GLU HA 162 PHE HN 4.50 (# 2019:10 Unique) &rst ixpk= 2019, iat=2550,2563, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 63 TYR HA 68 ASP HN 4.50 (# 2020:10 Unique) &rst ixpk= 2020, iat= 992,1095, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 170 GLU HA 173 LYS HN 4.50 (# 2021:10 Unique) &rst ixpk= 2021, iat=2707,2761, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:2022 162 PHE HN 3.50 (# 2022:10 Single Ambig) &rst ixpk= 2022, iat= -1,2563, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2567,2568,2529, &end # # 151 LEU HA 154 PHE HN 4.50 (# 2023:10 Unique) &rst ixpk= 2023, iat=2394,2450, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 117 GLY HA+ 118 GLU HN 2.70 (# 2024:10 Unique) &rst ixpk= 2024, iat= -1,1886, r1= 0.00, r2= 1.80, r3= 3.03, r4= 3.78, igr1=1881,1882, &end # # 0 AMB 10-2:2025 68 ASP HN 4.50 (# 2025:10 Single Ambig) &rst ixpk= 2025, iat= -1,1095, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1117,1145, 994, 995, &end # # 117 GLY HA- 118 GLU HN 3.50 (# 2026:10 Unique) &rst ixpk= 2026, iat= -1,1886, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1881,1882, &end # # 172 LEU HA 173 LYS HN 4.50 (# 2027:10 Unique) &rst ixpk= 2027, iat=2744,2761, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:2030 68 ASP HN 3.50 (# 2030:10 Single Ambig) &rst ixpk= 2030, iat= -1,1095, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1075,1054, &end # # 173 LYS QE 173 LYS HN 6.00 (# 2031:10 Unique) &rst ixpk= 2031, iat= -1,2761, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2774,2775, &end # # 154 PHE HB+ 154 PHE HN 3.50 (# 2032:10 Unique) &rst ixpk= 2032, iat= -1,2450, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2454,2455, &end # # 66 TRP HB2 68 ASP HN 3.50 (# 2033:10 Unique) &rst ixpk= 2033, iat=1053,1095, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 141 HIS HB+ 118 GLU HN 4.50 (# 2036:10 Unique) &rst ixpk= 2036, iat= -1,1886, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2234,2235, &end # # 154 PHE HB- 154 PHE HN 3.50 (# 2037:10 Unique) &rst ixpk= 2037, iat= -1,2450, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2454,2455, &end # # 118 GLU HG+ 118 GLU HN 4.50 (# 2040:10 Unique) &rst ixpk= 2040, iat= -1,1886, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1893,1894, &end # # 162 PHE HB- 162 PHE HN 4.50 (# 2041:10 Preassigned) &rst ixpk= 2041, iat= -1,2563, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2567,2568, &end # # 68 ASP QB 68 ASP HN 2.70 (# 2042:10 Preassigned) &rst ixpk= 2042, iat= -1,1095, r1= 0.00, r2= 1.80, r3= 3.03, r4= 3.78, igr1=1099,1100, &end # # 174 ASP HB3 173 LYS HN 6.00 (# 2043:10 Unique) &rst ixpk= 2043, iat=2788,2761, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 118 GLU HG- 118 GLU HN 3.50 (# 2046:10 Unique) &rst ixpk= 2046, iat= -1,1886, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1893,1894, &end # # 144 THR HA 147 SER HN 6.00 (# 2049:10 Unique) &rst ixpk= 2049, iat=2286,2335, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 147 SER HA 147 SER HN 3.50 (# 2050:10 Unique) &rst ixpk= 2050, iat=2337,2335, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 181 LYS HA 181 LYS HN 3.50 (# 2051:10 Unique) &rst ixpk= 2051, iat=2901,2899, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 147 SER QB 147 SER HN 3.50 (# 2052:10 Unique) &rst ixpk= 2052, iat= -1,2335, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2339,2340, &end # # 0 AMB 10-2:2053 75 HIS HN 4.50 (# 2053:10 Single Ambig) &rst ixpk= 2053, iat= -1,1203, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1183,1145, &end # # 145 LYS HA 147 SER HN 4.50 (# 2054:10 Unique) &rst ixpk= 2054, iat=2300,2335, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:2055 181 LYS HN 6.00 (# 2055:10 Single Ambig) &rst ixpk= 2055, iat= -1,2899, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2836,2865, &end # # 180 GLN HA 181 LYS HN 4.50 (# 2056:10 Unique) &rst ixpk= 2056, iat=2884,2899, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 75 HIS HB+ 75 HIS HN 4.50 (# 2057:10 Unique) &rst ixpk= 2057, iat= -1,1203, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1207,1208, &end # # 30 PHE QB 32 LYS HN 6.00 (# 2058:10 Unique) &rst ixpk= 2058, iat= -1, 494, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 459, 460, &end # # 146 GLU HG+ 147 SER HN 4.50 (# 2061:10 Unique) &rst ixpk= 2061, iat= -1,2335, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2327,2328, &end # # 146 GLU HG- 147 SER HN 3.50 (# 2062:10 Unique) &rst ixpk= 2062, iat= -1,2335, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2327,2328, &end # # 148 GLN HB+ 147 SER HN 4.50 (# 2063:10 Unique) &rst ixpk= 2063, iat= -1,2335, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2350,2351, &end # # 29 ASP HA 32 LYS HN 4.50 (# 2064:10 Unique) &rst ixpk= 2064, iat= 445, 494, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:2065 32 LYS HN 3.50 (# 2065:10 Single Ambig) &rst ixpk= 2065, iat= -1, 494, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 496, 426, &end # # 0 AMB 10-2:2066 32 LYS HN 3.50 (# 2066:10 Single Ambig) &rst ixpk= 2066, iat= -1, 494, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 477, 507, 508, &end # # 147 SER HA 149 GLU HN 4.50 (# 2067:10 Unique) &rst ixpk= 2067, iat=2337,2363, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 66 TRP HA 66 TRP HN 3.50 (# 2068:10 Unique) &rst ixpk= 2068, iat=1051,1049, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 65 LYS HA 66 TRP HN 4.50 (# 2069:10 Unique) &rst ixpk= 2069, iat=1029,1049, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 64 VAL HA 66 TRP HN 6.00 (# 2070:10 Unique) &rst ixpk= 2070, iat=1013,1049, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:2071 66 TRP HN 3.50 (# 2071:10 Single Ambig) &rst ixpk= 2071, iat= -1,1049, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1054,1075, &end # # 66 TRP HB2 66 TRP HN 3.50 (# 2073:10 Unique) &rst ixpk= 2073, iat=1053,1049, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:2074 66 TRP HN 6.00 (# 2074:10 Single Ambig) &rst ixpk= 2074, iat= -1,1049, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1040,1041,1040,1041,1099,1100, &end # # 64 VAL HB 66 TRP HN 6.00 (# 2075:10 Unique) &rst ixpk= 2075, iat=1015,1049, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 170 GLU HA 171 LYS HN 4.50 (# 2080:10 Unique) &rst ixpk= 2080, iat=2707,2720, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 24 PHE HA 25 GLN HN 3.50 (# 2081:10 Unique) &rst ixpk= 2081, iat= 348, 366, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 145 LYS HA 149 GLU HN 4.50 (# 2082:10 Unique) &rst ixpk= 2082, iat=2300,2363, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 188 GLY QA 188 GLY HN 2.70 (# 2083:10 Unique) &rst ixpk= 2083, iat= -1,3033, r1= 0.00, r2= 1.80, r3= 3.03, r4= 3.78, igr1=3035,3036, &end # # 171 LYS QE 171 LYS HN 4.50 (# 2084:10 Unique) &rst ixpk= 2084, iat= -1,2720, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2733,2734, &end # # 24 PHE HB3 25 GLN HN 3.50 (# 2085:10 Unique) &rst ixpk= 2085, iat= 351, 366, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 170 GLU HG+ 171 LYS HN 4.50 (# 2086:10 Unique) &rst ixpk= 2086, iat= -1,2720, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2712,2713, &end # # 25 GLN HG- 25 GLN HN 3.50 (# 2087:10 Unique) &rst ixpk= 2087, iat= -1, 366, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 373, 374, &end # # 170 GLU HG- 171 LYS HN 4.50 (# 2088:10 Unique) &rst ixpk= 2088, iat= -1,2720, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2712,2713, &end # # 0 AMB 10-2:2089 188 GLY HN 4.50 (# 2089:10 Single Ambig) &rst ixpk= 2089, iat= -1,3033, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=3022,3023,3025,3026, &end # # 0 AMB 10-2:2090 171 LYS HN 3.50 (# 2090:10 Single Ambig) &rst ixpk= 2090, iat= -1,2720, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2724,2725,2709,2710, &end # # 0 AMB 10-2:2095 35 MET HN 6.00 (# 2095:10 Single Ambig) &rst ixpk= 2095, iat= -1, 544, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1= 565,1108,1109, &end # # 25 GLN HA 25 GLN HE2+ 6.00 (# 2096:10 Unique) &rst ixpk= 2096, iat= 368, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2= 378, 379, &end # # 32 LYS HA 35 MET HN 4.50 (# 2098:10 Unique) &rst ixpk= 2098, iat= 496, 544, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 35 MET HA 35 MET HN 4.50 (# 2099:10 Unique) &rst ixpk= 2099, iat= 546, 544, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 35 MET HA 35 MET HN 3.50 (# 2100:10 Unique) &rst ixpk= 2100, iat= 546, 544, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 34 VAL HA 35 MET HN 4.50 (# 2101:10 Unique) &rst ixpk= 2101, iat= 530, 544, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 31 MET HA 35 MET HN 4.50 (# 2104:10 Unique) &rst ixpk= 2104, iat= 477, 544, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 35 MET HG+ 35 MET HN 3.50 (# 2106:10 Unique) &rst ixpk= 2106, iat= -1, 544, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 551, 552, &end # # 0 AMB 10-2:2107 125 ILE HN 4.50 (# 2107:10 Single Ambig) &rst ixpk= 2107, iat= -1,1969, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1957,1971, &end # # 154 PHE HA 153 LYS HN 6.00 (# 2111:10 Unique) &rst ixpk= 2111, iat=2452,2428, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:2113 106 ASP HN 3.50 (# 2113:10 Single Ambig) &rst ixpk= 2113, iat= -1,1703, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1690,1691,1690,1691, &end # # 52 THR HA 84 ASN HD2- 4.50 (# 2114:10 Unique) &rst ixpk= 2114, iat= 820, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1374,1375, &end # # 0 AMB 10-2:2115 0 AMB 10-1:2115 4.50 (# 2115:10 Double Ambig) &rst ixpk= 2115, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 271,2394, igr2= 300, 301,2428, &end # # 42 SER QB 42 SER HN 4.50 (# 2116:10 Unique) &rst ixpk= 2116, iat= -1, 665, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 669, 670, &end # # 0 AMB 10-2:2117 153 LYS HN 3.50 (# 2117:10 Single Ambig) &rst ixpk= 2117, iat= -1,2428, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2430,2413, &end # # 0 AMB 10-2:2118 84 ASN HD2- 4.50 (# 2118:10 Single Ambig) &rst ixpk= 2118, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1369, 834, igr2=1374,1375, &end # # 84 ASN HB3 84 ASN HD2- 4.50 (# 2120:10 Unique) &rst ixpk= 2120, iat=1370, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1374,1375, &end # # 0 AMB 10-2:2121 153 LYS HN 4.50 (# 2121:10 Single Ambig) &rst ixpk= 2121, iat= -1,2428, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=2416,2504,2505,2454,2455, &end # # 0 AMB 10-2:2124 0 AMB 10-1:2124 6.00 (# 2124:10 Double Ambig) &rst ixpk= 2124, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.97, r4=10.72, igr1= 243, 244, 338, 339,2396, 335, 336, igr2= 300, 301,2428, &end # # 60 PHE HA 61 SER HN 4.50 (# 2125:10 Unique) &rst ixpk= 2125, iat= 949, 967, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 73 LEU HA 73 LEU HN 4.50 (# 2127:10 Unique) &rst ixpk= 2127, iat=1164,1162, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 20 GLN HA 22 ASP HN 6.00 (# 2129:10 Unique) &rst ixpk= 2129, iat= 290, 319, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 22 ASP HA 22 ASP HN 3.50 (# 2131:10 Unique) &rst ixpk= 2131, iat= 321, 319, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 61 SER HA 61 SER HN 3.50 (# 2132:10 Unique) &rst ixpk= 2132, iat= 969, 967, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 105 PRO HA 106 ASP HN 3.50 (# 2133:10 Unique) &rst ixpk= 2133, iat=1699,1703, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 70 ASP HA 73 LEU HN 4.50 (# 2134:10 Unique) &rst ixpk= 2134, iat=1123,1162, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:2136 61 SER HN 3.50 (# 2136:10 Single Ambig) &rst ixpk= 2136, iat= -1, 967, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1650,1651, 971, 972, &end # # 105 PRO HD- 106 ASP HN 3.50 (# 2137:10 Unique) &rst ixpk= 2137, iat= -1,1703, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1690,1691, &end # # 0 AMB 10-2:2138 73 LEU HN 3.50 (# 2138:10 Single Ambig) &rst ixpk= 2138, iat= -1,1162, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1145,1117, &end # # 102 GLY HA- 61 SER HN 4.50 (# 2139:10 Unique) &rst ixpk= 2139, iat= -1, 967, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1650,1651, &end # # 23 GLU HA 22 ASP HN 6.00 (# 2140:10 Unique) &rst ixpk= 2140, iat= 333, 319, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:2141 61 SER HN 3.50 (# 2141:10 Single Ambig) &rst ixpk= 2141, iat= -1, 967, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 951, 952, 951, 952, &end # # 59 ASP HB- 61 SER HN 4.50 (# 2142:10 Unique) &rst ixpk= 2142, iat= -1, 967, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 939, 940, &end # # 61 SER HB+ 61 SER HN 3.50 (# 2143:10 Unique) &rst ixpk= 2143, iat= -1, 967, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 971, 972, &end # # 106 ASP HB+ 106 ASP HN 3.50 (# 2144:10 Unique) &rst ixpk= 2144, iat= -1,1703, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1707,1708, &end # # 22 ASP HB- 22 ASP HN 2.70 (# 2146:10 Unique) &rst ixpk= 2146, iat= -1, 319, r1= 0.00, r2= 1.80, r3= 3.03, r4= 3.78, igr1= 323, 324, &end # # 106 ASP HB- 106 ASP HN 3.50 (# 2147:10 Unique) &rst ixpk= 2147, iat= -1,1703, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1707,1708, &end # # 0 AMB 10-2:2148 106 ASP HN 4.50 (# 2148:10 Single Ambig) &rst ixpk= 2148, iat= -1,1703, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=1697, 77, 78,1606,1607, &end # # 0 AMB 10-2:2149 61 SER HN 4.50 (# 2149:10 Single Ambig) &rst ixpk= 2149, iat= -1, 967, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1634,1015, 701, 702, &end # # 0 AMB 10-2:2150 22 ASP HN 4.50 (# 2150:10 Single Ambig) &rst ixpk= 2150, iat= -1, 319, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 309, 310, 370, 371, &end # # 21 PRO HB2 22 ASP HN 3.50 (# 2151:10 Unique) &rst ixpk= 2151, iat= 312, 319, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 115 THR HB 117 GLY HN 4.50 (# 2152:10 Unique) &rst ixpk= 2152, iat=1857,1879, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 117 GLY HA+ 117 GLY HN 3.50 (# 2153:10 Unique) &rst ixpk= 2153, iat= -1,1879, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1881,1882, &end # # 117 GLY HA- 117 GLY HN 3.50 (# 2154:10 Unique) &rst ixpk= 2154, iat= -1,1879, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1881,1882, &end # # 116 ASP HB2 117 GLY HN 4.50 (# 2155:10 Unique) &rst ixpk= 2155, iat=1871,1879, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:2157 137 GLY HN 2.70 (# 2157:10 Single Ambig) &rst ixpk= 2157, iat= -1,2175, r1= 0.00, r2= 1.80, r3= 3.24, r4= 3.99, igr1=2158,2177,2178, &end # # 70 ASP HA 70 ASP HN 3.50 (# 2158:10 Unique) &rst ixpk= 2158, iat=1123,1121, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:2159 70 ASP HN 3.50 (# 2159:10 Single Ambig) &rst ixpk= 2159, iat= -1,1121, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1108,1109,1117, &end # # 32 LYS HA 70 ASP HN 6.00 (# 2160:10 Unique) &rst ixpk= 2160, iat= 496,1121, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 36 LYS HE+ 70 ASP HN 4.50 (# 2161:10 Unique) &rst ixpk= 2161, iat= -1,1121, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 576, 577, &end # # 70 ASP HB+ 70 ASP HN 3.50 (# 2162:10 Unique) &rst ixpk= 2162, iat= -1,1121, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1125,1126, &end # # 70 ASP HB- 70 ASP HN 3.50 (# 2163:10 Unique) &rst ixpk= 2163, iat= -1,1121, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1125,1126, &end # # 69 PRO HB2 70 ASP HN 4.50 (# 2164:10 Unique) &rst ixpk= 2164, iat=1114,1121, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 137 GLY HA- 137 GLY HN 3.50 (# 2165:10 Unique) &rst ixpk= 2165, iat= -1,2175, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2177,2178, &end # # 0 AMB 10-2:2166 80 LEU HN 4.50 (# 2166:10 Single Ambig) &rst ixpk= 2166, iat= -1,1294, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 223, 224,1315, &end # # 15 GLY HA- 80 LEU HN 4.50 (# 2167:10 Unique) &rst ixpk= 2167, iat= -1,1294, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 223, 224, &end # # 0 AMB 10-2:2168 80 LEU HN 4.50 (# 2168:10 Single Ambig) &rst ixpk= 2168, iat= -1,1294, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 230,1260, &end # # 17 MET HA 80 LEU HN 4.50 (# 2169:10 Unique) &rst ixpk= 2169, iat= 241,1294, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:2170 80 LEU HN 3.50 (# 2170:10 Single Ambig) &rst ixpk= 2170, iat= -1,1294, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 811, 812,1277, &end # # 0 AMB 10-2:2173 80 LEU HN 4.50 (# 2173:10 Single Ambig) &rst ixpk= 2173, iat= -1,1294, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1282,1283, 246, 247, &end # # 0 AMB 10-2:2174 80 LEU HN 4.50 (# 2174:10 Single Ambig) &rst ixpk= 2174, iat= -1,1294, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1= 243, 244, 243, 244,1262, &end # # 174 ASP HA 177 THR HN 6.00 (# 2175:10 Unique) &rst ixpk= 2175, iat=2785,2834, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:2176 177 THR HN 6.00 (# 2176:10 Single Ambig) &rst ixpk= 2176, iat= -1,2834, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2763,2797, &end # # 176 PHE HA 177 THR HN 4.50 (# 2177:10 Unique) &rst ixpk= 2177, iat=2816,2834, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 177 THR HA 177 THR HN 3.50 (# 2178:10 Unique) &rst ixpk= 2178, iat=2836,2834, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 176 PHE HB+ 177 THR HN 4.50 (# 2179:10 Unique) &rst ixpk= 2179, iat= -1,2834, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2818,2819, &end # # 176 PHE HB- 177 THR HN 4.50 (# 2180:10 Unique) &rst ixpk= 2180, iat= -1,2834, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2818,2819, &end # # 178 GLU QB 177 THR HN 4.50 (# 2181:10 Unique) &rst ixpk= 2181, iat= -1,2834, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2852,2853, &end # # 0 AMB 10-2:2182 24 PHE HN 3.50 (# 2182:10 Single Ambig) &rst ixpk= 2182, iat= -1, 346, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 335, 336, 273, 274, &end # # 129 LYS QD 129 LYS HN 4.50 (# 2184:10 Unique) &rst ixpk= 2184, iat= -1,2020, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2030,2031, &end # # 0 AMB 10-2:2186 24 PHE HN 4.50 (# 2186:10 Single Ambig) &rst ixpk= 2186, iat= -1, 346, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 338, 339, 292, 293, &end # # 129 LYS QG 129 LYS HN 3.50 (# 2187:10 Unique) &rst ixpk= 2187, iat= -1,2020, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2027,2028, &end # # 93 ALA MB 93 ALA HN 2.70 (# 2188:10 Unique) &rst ixpk= 2188, iat= -1,1500, r1= 0.00, r2= 1.80, r3= 3.24, r4= 3.99, igr1=1504,1505,1506, &end # # 98 ARG HG- 97 PHE HN 4.50 (# 2189:10 Unique) &rst ixpk= 2189, iat= -1,1555, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1582,1583, &end # # 19 LEU HB- 24 PHE HN 4.50 (# 2190:10 Unique) &rst ixpk= 2190, iat= -1, 346, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 273, 274, &end # # 128 ALA MB 129 LYS HN 3.50 (# 2191:10 Unique) &rst ixpk= 2191, iat= -1,2020, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2014,2015,2016, &end # # 0 AMB 10-2:2192 93 ALA HN 4.50 (# 2192:10 Single Ambig) &rst ixpk= 2192, iat= -1,1500, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1494,1495,1496,1516,1517,1518, &end # # 19 LEU MDX 24 PHE HN 4.50 (# 2194:10 Unique) &rst ixpk= 2194, iat= -1, 346, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 278, 279, 280, 282, 283, 284, &end # # 0 AMB 10-2:2195 93 ALA HN 3.50 (# 2195:10 Single Ambig) &rst ixpk= 2195, iat= -1,1500, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1=1490,1491,1492,1786,1787,1788,1790,1791,1792,1786, 1787,1788,1790,1791,1792, &end # # 92 VAL MG1 97 PHE HN 4.50 (# 2196:10 Unique) &rst ixpk= 2196, iat= -1,1555, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1490,1491,1492, &end # # 0 AMB 10-2:2197 129 LYS HN 6.00 (# 2197:10 Single Ambig) &rst ixpk= 2197, iat= -1,2020, r1= 0.00, r2= 1.80, r3= 7.85, r4= 8.60, igr1=2064,2065,1982,1983,1984, &end # # 0 AMB 10-2:2198 185 VAL HN 3.50 (# 2198:10 Single Ambig) &rst ixpk= 2198, iat= -1,2983, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2989,2990,2991,2993,2994,2995,2989,2990,2991,2993, 2994,2995, &end # # 0 AMB 10-2:2199 24 PHE HN 4.50 (# 2199:10 Single Ambig) &rst ixpk= 2199, iat= -1, 346, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1= 278, 279, 280, 282, 283, 284, 418, 419, 420, &end # # 0 AMB 10-2:2200 97 PHE HN 6.00 (# 2200:10 Single Ambig) &rst ixpk= 2200, iat= -1,1555, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1528,2067,2068,2069,1749,1750, &end # # 89 ILE MG2 93 ALA HN 4.50 (# 2201:10 Unique) &rst ixpk= 2201, iat= -1,1500, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1436,1437,1438, &end # # 131 ILE MD1 93 ALA HN 4.50 (# 2202:10 Unique) &rst ixpk= 2202, iat= -1,1500, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2067,2068,2069, &end # # 131 ILE MD1 129 LYS HN 6.00 (# 2203:10 Unique) &rst ixpk= 2203, iat= -1,2020, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2067,2068,2069, &end # # 0 AMB 10-2:2204 97 PHE HN 6.00 (# 2204:10 Single Ambig) &rst ixpk= 2204, iat= -1,1555, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1549,1550,1551, 140, 141, 142, &end # # 23 GLU HB- 24 PHE HN 4.50 (# 2205:10 Unique) &rst ixpk= 2205, iat= -1, 346, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 335, 336, &end # # 0 AMB 10-2:2206 97 PHE HN 4.50 (# 2206:10 Single Ambig) &rst ixpk= 2206, iat= -1,1555, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1545,1546,1547, 144, 145, 146, &end # # 23 GLU HB+ 26 LYS HN 6.00 (# 2208:10 Unique) &rst ixpk= 2208, iat= -1, 383, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 335, 336, &end # # 28 LEU HB+ 29 ASP HN 3.50 (# 2209:10 Unique) &rst ixpk= 2209, iat= -1, 443, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 428, 429, &end # # 26 LYS HB- 26 LYS HN 3.50 (# 2210:10 Unique) &rst ixpk= 2210, iat= -1, 383, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 387, 388, &end # # 26 LYS HG+ 26 LYS HN 3.50 (# 2211:10 Unique) &rst ixpk= 2211, iat= -1, 383, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 390, 391, &end # # 0 AMB 10-2:2212 29 ASP HN 4.50 (# 2212:10 Single Ambig) &rst ixpk= 2212, iat= -1, 443, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 498, 499, 504, 505, 501, 502, &end # # 26 LYS HG- 26 LYS HN 3.50 (# 2213:10 Unique) &rst ixpk= 2213, iat= -1, 383, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 390, 391, &end # # 28 LEU HG 29 ASP HN 4.50 (# 2215:10 Unique) &rst ixpk= 2215, iat= 431, 443, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 28 LEU HB- 29 ASP HN 3.50 (# 2216:10 Unique) &rst ixpk= 2216, iat= -1, 443, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 428, 429, &end # # 0 AMB 10-2:2217 29 ASP HN 6.00 (# 2217:10 Single Ambig) &rst ixpk= 2217, iat= -1, 443, r1= 0.00, r2= 1.80, r3= 7.85, r4= 8.60, igr1= 411, 412, 413, 482, 483, &end # # 28 LEU MDY 29 ASP HN 4.50 (# 2218:10 Unique) &rst ixpk= 2218, iat= -1, 443, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 433, 434, 435, 437, 438, 439, &end # # 163 VAL HB 163 VAL HN 3.50 (# 2219:10 Preassigned) &rst ixpk= 2219, iat=2587,2583, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:2220 34 VAL HN 4.50 (# 2220:10 Single Ambig) &rst ixpk= 2220, iat= -1, 528, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1= 548, 498, 499, 567, 568, &end # # 34 VAL HB 34 VAL HN 3.50 (# 2221:10 Unique) &rst ixpk= 2221, iat= 532, 528, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 65 LYS HB+ 65 LYS HN 3.50 (# 2222:10 Unique) &rst ixpk= 2222, iat= -1,1027, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1031,1032, &end # # 0 AMB 10-2:2223 34 VAL HN 4.50 (# 2223:10 Single Ambig) &rst ixpk= 2223, iat= -1, 528, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 589, 590, 498, 499, 501, 502, &end # # 0 AMB 10-2:2224 65 LYS HN 3.50 (# 2224:10 Single Ambig) &rst ixpk= 2224, iat= -1,1027, r1= 0.00, r2= 1.80, r3= 4.58, r4= 5.33, igr1=1017,1018,1019,1080,1081, &end # # 0 AMB 10-2:2225 65 LYS HN 4.50 (# 2225:10 Single Ambig) &rst ixpk= 2225, iat= -1,1027, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=1021,1022,1023,1037,1038, &end # # 65 LYS HG+ 65 LYS HN 4.50 (# 2226:10 Unique) &rst ixpk= 2226, iat= -1,1027, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1034,1035, &end # # 163 VAL MG2 163 VAL HN 3.50 (# 2227:10 Unique) &rst ixpk= 2227, iat= -1,2583, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2593,2594,2595, &end # # 34 VAL MG1 34 VAL HN 4.50 (# 2228:10 Unique) &rst ixpk= 2228, iat= -1, 528, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 534, 535, 536, &end # # 65 LYS HG- 65 LYS HN 4.50 (# 2229:10 Unique) &rst ixpk= 2229, iat= -1,1027, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1034,1035, &end # # 34 VAL MG2 34 VAL HN 3.50 (# 2230:10 Unique) &rst ixpk= 2230, iat= -1, 528, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 538, 539, 540, &end # # 0 AMB 10-2:2232 128 ALA HN 6.00 (# 2232:10 Single Ambig) &rst ixpk= 2232, iat= -1,2010, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2030,2031,2058, &end # # 128 ALA MB 128 ALA HN 2.70 (# 2233:10 Unique) &rst ixpk= 2233, iat= -1,2010, r1= 0.00, r2= 1.80, r3= 3.24, r4= 3.99, igr1=2014,2015,2016, &end # # 0 AMB 10-2:2234 128 ALA HN 4.50 (# 2234:10 Single Ambig) &rst ixpk= 2234, iat= -1,2010, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=1982,1983,1984,2064,2065, &end # # 131 ILE MD1 128 ALA HN 6.00 (# 2235:10 Unique) &rst ixpk= 2235, iat= -1,2010, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2067,2068,2069, &end # # 89 ILE MG2 128 ALA HN 4.50 (# 2236:10 Unique) &rst ixpk= 2236, iat= -1,2010, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1436,1437,1438, &end # # 0 AMB 10-2:2237 53 SER HN 4.50 (# 2237:10 Single Ambig) &rst ixpk= 2237, iat= -1, 832, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=1288,1289,1290,1280,1318, &end # # 95 GLU HB3 96 VAL HN 4.50 (# 2238:10 Unique) &rst ixpk= 2238, iat=1529,1539, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:2239 53 SER HN 4.50 (# 2239:10 Single Ambig) &rst ixpk= 2239, iat= -1, 832, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1317,1320, &end # # 98 ARG HG- 96 VAL HN 4.50 (# 2240:10 Unique) &rst ixpk= 2240, iat= -1,1539, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1582,1583, &end # # 0 AMB 10-2:2241 90 ASN HN 4.50 (# 2241:10 Single Ambig) &rst ixpk= 2241, iat= -1,1449, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2014,2015,2016,1494,1495,1496, &end # # 0 AMB 10-2:2242 96 VAL HN 4.50 (# 2242:10 Single Ambig) &rst ixpk= 2242, iat= -1,1539, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1494,1495,1496,1516,1517,1518, &end # # 52 THR MG2 53 SER HN 3.50 (# 2243:10 Unique) &rst ixpk= 2243, iat= -1, 832, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 824, 825, 826, &end # # 0 AMB 10-2:2245 53 SER HN 4.50 (# 2245:10 Single Ambig) &rst ixpk= 2245, iat= -1, 832, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1322,1323,1324,1326,1327,1328,1322,1323,1324,1326, 1327,1328, &end # # 89 ILE HG1+ 90 ASN HN 4.50 (# 2246:10 Unique) &rst ixpk= 2246, iat= -1,1449, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1440,1441, &end # # 95 GLU HB2 96 VAL HN 4.50 (# 2247:10 Unique) &rst ixpk= 2247, iat=1528,1539, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 96 VAL MG1 96 VAL HN 4.50 (# 2248:10 Unique) &rst ixpk= 2248, iat= -1,1539, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1545,1546,1547, &end # # 0 AMB 10-2:2250 180 GLN HN 6.00 (# 2250:10 Single Ambig) &rst ixpk= 2250, iat= -1,2882, r1= 0.00, r2= 1.80, r3= 7.85, r4= 8.60, igr1=2947,2903,2904,2925,2926, &end # # 10 VAL HB 46 ALA HN 6.00 (# 2251:10 Unique) &rst ixpk= 2251, iat= 138, 734, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 82 LEU HB+ 83 THR HN 3.50 (# 2252:10 Unique) &rst ixpk= 2252, iat= -1,1351, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1336,1337, &end # # 151 LEU HG 151 LEU HN 3.50 (# 2253:10 Unique) &rst ixpk= 2253, iat=2399,2392, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 89 ILE HB 90 ASN HN 3.50 (# 2254:10 Unique) &rst ixpk= 2254, iat=1434,1449, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:2255 0 AMB 10-1:2255 3.50 (# 2255:10 Double Ambig) &rst ixpk= 2255, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1529,2058, igr2=1524,2042, &end # # 180 GLN HB+ 180 GLN HN 3.50 (# 2256:10 Unique) &rst ixpk= 2256, iat= -1,2882, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2886,2887, &end # # 82 LEU HB- 83 THR HN 3.50 (# 2257:10 Unique) &rst ixpk= 2257, iat= -1,1351, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1336,1337, &end # # 0 AMB 10-2:2258 151 LEU HN 3.50 (# 2258:10 Single Ambig) &rst ixpk= 2258, iat= -1,2392, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2397,2384,2385,2386, &end # # 0 AMB 10-2:2260 180 GLN HN 3.50 (# 2260:10 Single Ambig) &rst ixpk= 2260, iat= -1,2882, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2886,2887,2867,2868, &end # # 120 THR MG2 83 THR HN 3.50 (# 2261:10 Unique) &rst ixpk= 2261, iat= -1,1351, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1917,1918,1919, &end # # 0 AMB 10-2:2262 90 ASN HN 6.00 (# 2262:10 Single Ambig) &rst ixpk= 2262, iat= -1,1449, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=2004,2005,2006,1504,1505,1506, &end # # 144 THR MG2 143 GLN HN 4.50 (# 2263:10 Unique) &rst ixpk= 2263, iat= -1,2267, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2290,2291,2292, &end # # 0 AMB 10-2:2264 0 AMB 10-1:2264 4.50 (# 2264:10 Double Ambig) &rst ixpk= 2264, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1516,1517,1518,2014,2015,2016, igr2=1524,2042, &end # # 114 ILE MD1 31 MET HN 4.50 (# 2265:10 Unique) &rst ixpk= 2265, iat= -1, 475, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1847,1848,1849, &end # # 92 VAL MG1 95 GLU HN 6.00 (# 2266:10 Unique) &rst ixpk= 2266, iat= -1,1524, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1490,1491,1492, &end # # 125 ILE MG2 90 ASN HN 3.50 (# 2267:10 Unique) &rst ixpk= 2267, iat= -1,1449, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1975,1976,1977, &end # # 0 AMB 10-2:2268 0 AMB 10-1:2268 3.50 (# 2268:10 Double Ambig) &rst ixpk= 2268, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=1341,1342,1343,1345,1346,1347,1638,1639,1640,1642, 1643,1644, igr2=1351, 947, &end # # 151 LEU MDY 151 LEU HN 3.50 (# 2269:10 Unique) &rst ixpk= 2269, iat= -1,2392, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2401,2402,2403,2405,2406,2407, &end # # 82 LEU MDY 83 THR HN 3.50 (# 2270:10 Unique) &rst ixpk= 2270, iat= -1,1351, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1341,1342,1343,1345,1346,1347, &end # # 88 ALA MB 90 ASN HN 6.00 (# 2271:10 Unique) &rst ixpk= 2271, iat= -1,1449, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1424,1425,1426, &end # # 0 AMB 10-2:2272 0 AMB 10-1:2272 3.50 (# 2272:10 Double Ambig) &rst ixpk= 2272, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1528,2067,2068,2069, igr2=1524,2042, &end # # 31 MET HG- 31 MET HN 3.50 (# 2273:10 Unique) &rst ixpk= 2273, iat= -1, 475, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 482, 483, &end # # 96 VAL MG2 95 GLU HN 6.00 (# 2274:10 Unique) &rst ixpk= 2274, iat= -1,1524, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1549,1550,1551, &end # # 0 AMB 10-2:2275 180 GLN HN 4.50 (# 2275:10 Single Ambig) &rst ixpk= 2275, iat= -1,2882, r1= 0.00, r2= 1.80, r3= 7.07, r4= 7.82, igr1=2956,2957,2958,2872,2873,2874,2876,2877,2878,2872, 2873,2874,2876,2877,2878, &end # # 31 MET HB- 31 MET HN 3.50 (# 2276:10 Unique) &rst ixpk= 2276, iat= -1, 475, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 479, 480, &end # # 89 ILE MG2 90 ASN HN 4.50 (# 2277:10 Unique) &rst ixpk= 2277, iat= -1,1449, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1436,1437,1438, &end # # 0 AMB 10-2:2278 90 ASN HN 6.00 (# 2278:10 Single Ambig) &rst ixpk= 2278, iat= -1,1449, r1= 0.00, r2= 1.80, r3= 8.65, r4= 9.40, igr1=1443,1444,1445, 179, 180, 181, 183, 184, 185, &end # # 151 LEU MDX 151 LEU HN 3.50 (# 2280:10 Unique) &rst ixpk= 2280, iat= -1,2392, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2401,2402,2403,2405,2406,2407, &end # # 0 AMB 10-2:2281 146 GLU HN 3.50 (# 2281:10 Single Ambig) &rst ixpk= 2281, iat= -1,2320, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2302,2303,2324,2325, &end # # 145 LYS HB- 146 GLU HN 3.50 (# 2282:10 Unique) &rst ixpk= 2282, iat= -1,2320, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2302,2303, &end # # 151 LEU HG 152 HIS HN 6.00 (# 2283:10 Unique) &rst ixpk= 2283, iat=2399,2411, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 151 LEU HB3 152 HIS HN 3.50 (# 2284:10 Unique) &rst ixpk= 2284, iat=2397,2411, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 9 LEU HB3 46 ALA HN 6.00 (# 2285:10 Unique) &rst ixpk= 2285, iat= 120, 734, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:2286 146 GLU HN 4.50 (# 2286:10 Single Ambig) &rst ixpk= 2286, iat= -1,2320, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2305,2306,2305,2306, &end # # 0 AMB 10-2:2287 146 GLU HN 4.50 (# 2287:10 Single Ambig) &rst ixpk= 2287, iat= -1,2320, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=2305,2306,2290,2291,2292, &end # # 153 LYS HG+ 152 HIS HN 4.50 (# 2288:10 Unique) &rst ixpk= 2288, iat= -1,2411, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2435,2436, &end # # 9 LEU HB2 46 ALA HN 6.00 (# 2289:10 Unique) &rst ixpk= 2289, iat= 119, 734, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:2291 152 HIS HN 4.50 (# 2291:10 Single Ambig) &rst ixpk= 2291, iat= -1,2411, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2593,2594,2595,2589,2590,2591, &end # # 10 VAL MG1 46 ALA HN 4.50 (# 2292:10 Unique) &rst ixpk= 2292, iat= -1, 734, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 140, 141, 142, &end # # 0 AMB 10-2:2293 152 HIS HN 6.00 (# 2293:10 Single Ambig) &rst ixpk= 2293, iat= -1,2411, r1= 0.00, r2= 1.80, r3= 7.85, r4= 8.60, igr1=2435,2436,2634,2635,2636, &end # # 46 ALA MB 46 ALA HN 3.50 (# 2294:10 Unique) &rst ixpk= 2294, iat= -1, 734, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 738, 739, 740, &end # # 9 LEU MDY 46 ALA HN 6.00 (# 2295:10 Unique) &rst ixpk= 2295, iat= -1, 734, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1= 124, 125, 126, 128, 129, 130, &end # # 151 LEU MDX 152 HIS HN 6.00 (# 2296:10 Unique) &rst ixpk= 2296, iat= -1,2411, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=2401,2402,2403,2405,2406,2407, &end # # 157 LYS HB2 157 LYS HN 4.50 (# 2297:10 Unique) &rst ixpk= 2297, iat=2495,2491, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:2298 157 LYS HN 4.50 (# 2298:10 Single Ambig) &rst ixpk= 2298, iat= -1,2491, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2501,2502,2496, &end # # 173 LYS QG 174 ASP HN 4.50 (# 2299:10 Unique) &rst ixpk= 2299, iat= -1,2783, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2768,2769, &end # # 0 AMB 10-2:2300 157 LYS HN 3.50 (# 2300:10 Single Ambig) &rst ixpk= 2300, iat= -1,2491, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2498,2499,2498,2499, &end # # 157 LYS HG- 157 LYS HN 3.50 (# 2301:10 Unique) &rst ixpk= 2301, iat= -1,2491, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2498,2499, &end # # 47 ALA MB 47 ALA HN 3.50 (# 2302:10 Unique) &rst ixpk= 2302, iat= -1, 744, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 748, 749, 750, &end # # 0 AMB 10-2:2303 47 ALA HN 3.50 (# 2303:10 Single Ambig) &rst ixpk= 2303, iat= -1, 744, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 892, 893, 894, 760, 761, 762, 764, 765, 766, &end # # 46 ALA MB 47 ALA HN 3.50 (# 2305:10 Unique) &rst ixpk= 2305, iat= -1, 744, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 738, 739, 740, &end # # 0 AMB 10-2:2307 182 LYS HN 2.70 (# 2307:10 Single Ambig) &rst ixpk= 2307, iat= -1,2921, r1= 0.00, r2= 1.80, r3= 3.40, r4= 4.15, igr1=2925,2926,2903,2904, &end # # 181 LYS HG- 182 LYS HN 4.50 (# 2308:10 Unique) &rst ixpk= 2308, iat= -1,2921, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2906,2907, &end # # 67 LYS QB 67 LYS HN 3.50 (# 2309:10 Unique) &rst ixpk= 2309, iat= -1,1073, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1077,1078, &end # # 67 LYS HD+ 67 LYS HN 4.50 (# 2310:10 Unique) &rst ixpk= 2310, iat= -1,1073, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1083,1084, &end # # 67 LYS HD- 67 LYS HN 6.00 (# 2311:10 Unique) &rst ixpk= 2311, iat= -1,1073, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1083,1084, &end # # 67 LYS HG+ 67 LYS HN 3.50 (# 2313:10 Unique) &rst ixpk= 2313, iat= -1,1073, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1080,1081, &end # # 67 LYS HG- 67 LYS HN 3.50 (# 2314:10 Unique) &rst ixpk= 2314, iat= -1,1073, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1080,1081, &end # # 72 LEU MDY 67 LYS HN 6.00 (# 2315:10 Unique) &rst ixpk= 2315, iat= -1,1073, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1152,1153,1154,1156,1157,1158, &end # # 0 AMB 10-2:2317 142 PHE HN 6.00 (# 2317:10 Single Ambig) &rst ixpk= 2317, iat= -1,2247, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1=2212,2213,2218,2219, &end # # 0 AMB 10-2:2318 64 VAL HN 4.50 (# 2318:10 Single Ambig) &rst ixpk= 2318, iat= -1,1011, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1083,1084,1031,1032, &end # # 0 AMB 10-2:2319 142 PHE HN 6.00 (# 2319:10 Single Ambig) &rst ixpk= 2319, iat= -1,2247, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1=2215,2216,2192,2193, &end # # 64 VAL MG2 64 VAL HN 3.50 (# 2320:10 Unique) &rst ixpk= 2320, iat= -1,1011, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1021,1022,1023, &end # # 64 VAL MG2 45 PHE HN 4.50 (# 2321:10 Unique) &rst ixpk= 2321, iat= -1, 714, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1021,1022,1023, &end # # 165 ILE MG2 142 PHE HN 6.00 (# 2322:10 Unique) &rst ixpk= 2322, iat= -1,2247, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2627,2628,2629, &end # # 0 AMB 10-2:2324 64 VAL HN 4.50 (# 2324:10 Single Ambig) &rst ixpk= 2324, iat= -1,1011, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=1017,1018,1019,1080,1081, &end # # 46 ALA MB 45 PHE HN 6.00 (# 2325:10 Unique) &rst ixpk= 2325, iat= -1, 714, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1= 738, 739, 740, &end # # 17 MET HB- 17 MET HN 3.50 (# 2327:10 Unique) &rst ixpk= 2327, iat= -1, 239, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 243, 244, &end # # 0 AMB 10-2:2328 16 SER HN 6.00 (# 2328:10 Single Ambig) &rst ixpk= 2328, iat= -1, 228, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1279,1280, &end # # 79 MET HE 51 SER HN 4.50 (# 2330:10 Unique) &rst ixpk= 2330, iat= -1, 807, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1288,1289,1290, &end # # 0 AMB 10-2:2331 72 LEU HN 6.00 (# 2331:10 Single Ambig) &rst ixpk= 2331, iat= -1,1143, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1=1166, 557, 558, 559, &end # # 19 LEU HG 16 SER HN 6.00 (# 2332:10 Unique) &rst ixpk= 2332, iat= 276, 228, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:2333 17 MET HN 4.50 (# 2333:10 Single Ambig) &rst ixpk= 2333, iat= -1, 239, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1298,1299,1317,1320, &end # # 72 LEU HG 72 LEU HN 3.50 (# 2334:10 Unique) &rst ixpk= 2334, iat=1150,1143, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 127 ALA MB 124 ASN HD2+ 3.50 (# 2335:10 Unique) &rst ixpk= 2335, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2004,2005,2006, igr2=1964,1965, &end # # 71 ALA MB 72 LEU HN 3.50 (# 2337:10 Unique) &rst ixpk= 2337, iat= -1,1143, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1137,1138,1139, &end # # 19 LEU MDX 16 SER HN 4.50 (# 2338:10 Unique) &rst ixpk= 2338, iat= -1, 228, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 278, 279, 280, 282, 283, 284, &end # # 107 ALA MB 44 GLN HN 4.50 (# 2339:10 Unique) &rst ixpk= 2339, iat= -1, 697, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1719,1720,1721, &end # # 125 ILE MG2 124 ASN HD2+ 4.50 (# 2340:10 Unique) &rst ixpk= 2340, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1975,1976,1977, igr2=1964,1965, &end # # 72 LEU HB2 72 LEU HN 3.50 (# 2341:10 Unique) &rst ixpk= 2341, iat=1147,1143, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 19 LEU MDY 16 SER HN 6.00 (# 2342:10 Unique) &rst ixpk= 2342, iat= -1, 228, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1= 278, 279, 280, 282, 283, 284, &end # # 88 ALA MB 51 SER HN 4.50 (# 2343:10 Unique) &rst ixpk= 2343, iat= -1, 807, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1424,1425,1426, &end # # 81 LEU MDY 17 MET HN 6.00 (# 2344:10 Unique) &rst ixpk= 2344, iat= -1, 239, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1322,1323,1324,1326,1327,1328, &end # # 7 VAL HB 44 GLN HN 4.50 (# 2347:10 Unique) &rst ixpk= 2347, iat= 91, 697, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 72 LEU HB3 72 LEU HN 4.50 (# 2348:10 Unique) &rst ixpk= 2348, iat=1148,1143, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:2349 44 GLN HN 4.50 (# 2349:10 Single Ambig) &rst ixpk= 2349, iat= -1, 697, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 93, 94, 95, 97, 98, 99, &end # # 0 AMB 10-2:2350 72 LEU HN 3.50 (# 2350:10 Single Ambig) &rst ixpk= 2350, iat= -1,1143, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1152,1153,1154,1156,1157,1158,1171,1172,1173,1175, 1176,1177, &end # # 72 LEU MDX 72 LEU HN 4.50 (# 2351:10 Unique) &rst ixpk= 2351, iat= -1,1143, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1152,1153,1154,1156,1157,1158, &end # # 0 AMB 10-2:2352 39 SER HN 4.50 (# 2352:10 Single Ambig) &rst ixpk= 2352, iat= -1, 626, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 549, 614, 573, 574, &end # # 38 LEU QB 39 SER HN 4.50 (# 2353:10 Unique) &rst ixpk= 2353, iat= -1, 626, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 611, 612, &end # # 0 AMB 10-2:2354 118 GLU HN 4.50 (# 2354:10 Single Ambig) &rst ixpk= 2354, iat= -1,1886, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1357,1358,1359,1917,1918,1919, &end # # 37 LYS QG 39 SER HN 6.00 (# 2355:10 Unique) &rst ixpk= 2355, iat= -1, 626, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 592, 593, &end # # 163 VAL MG2 162 PHE HN 4.50 (# 2356:10 Unique) &rst ixpk= 2356, iat= -1,2563, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2593,2594,2595, &end # # 38 LEU MDY 39 SER HN 4.50 (# 2357:10 Unique) &rst ixpk= 2357, iat= -1, 626, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 616, 617, 618, 620, 621, 622, &end # # 80 LEU MDY 17 MET HN 4.50 (# 2359:10 Unique) &rst ixpk= 2359, iat= -1, 239, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1303,1304,1305,1307,1308,1309, &end # # 0 AMB 10-2:2360 173 LYS HN 2.70 (# 2360:10 Single Ambig) &rst ixpk= 2360, iat= -1,2761, r1= 0.00, r2= 1.80, r3= 3.40, r4= 4.15, igr1=2765,2766,2765,2766, &end # # 118 GLU HB2 118 GLU HN 3.50 (# 2361:10 Unique) &rst ixpk= 2361, iat=1890,1886, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 67 LYS QB 68 ASP HN 4.50 (# 2362:10 Unique) &rst ixpk= 2362, iat= -1,1095, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1077,1078, &end # # 0 AMB 10-2:2363 173 LYS HN 3.50 (# 2363:10 Single Ambig) &rst ixpk= 2363, iat= -1,2761, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2746,2747,2771,2772, &end # # 153 LYS HB+ 154 PHE HN 3.50 (# 2364:10 Unique) &rst ixpk= 2364, iat= -1,2450, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2432,2433, &end # # 173 LYS QG 173 LYS HN 3.50 (# 2365:10 Unique) &rst ixpk= 2365, iat= -1,2761, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2768,2769, &end # # 153 LYS HB- 154 PHE HN 3.50 (# 2366:10 Unique) &rst ixpk= 2366, iat= -1,2450, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2432,2433, &end # # 172 LEU HB- 173 LYS HN 3.50 (# 2367:10 Unique) &rst ixpk= 2367, iat= -1,2761, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2746,2747, &end # # 72 LEU HG 68 ASP HN 4.50 (# 2368:10 Unique) &rst ixpk= 2368, iat=1150,1095, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 153 LYS HG+ 154 PHE HN 4.50 (# 2369:10 Unique) &rst ixpk= 2369, iat= -1,2450, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2435,2436, &end # # 0 AMB 10-2:2370 68 ASP HN 3.50 (# 2370:10 Single Ambig) &rst ixpk= 2370, iat= -1,1095, r1= 0.00, r2= 1.80, r3= 4.58, r4= 5.33, igr1=1137,1138,1139,1080,1081, &end # # 0 AMB 10-2:2371 154 PHE HN 4.50 (# 2371:10 Single Ambig) &rst ixpk= 2371, iat= -1,2450, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=2143,2144,2145,1979,1980, &end # # 172 LEU MDX 173 LYS HN 4.50 (# 2374:10 Unique) &rst ixpk= 2374, iat= -1,2761, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2751,2752,2753,2755,2756,2757, &end # # 163 VAL MG2 154 PHE HN 6.00 (# 2375:10 Unique) &rst ixpk= 2375, iat= -1,2450, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2593,2594,2595, &end # # 153 LYS HG- 154 PHE HN 4.50 (# 2376:10 Unique) &rst ixpk= 2376, iat= -1,2450, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2435,2436, &end # # 72 LEU MDX 68 ASP HN 3.50 (# 2377:10 Unique) &rst ixpk= 2377, iat= -1,1095, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1152,1153,1154,1156,1157,1158, &end # # 172 LEU MDY 173 LYS HN 6.00 (# 2378:10 Unique) &rst ixpk= 2378, iat= -1,2761, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=2751,2752,2753,2755,2756,2757, &end # # 76 VAL HB 75 HIS HN 6.00 (# 2379:10 Unique) &rst ixpk= 2379, iat=1224,1203, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 146 GLU QB 147 SER HN 3.50 (# 2380:10 Unique) &rst ixpk= 2380, iat= -1,2335, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2324,2325, &end # # 181 LYS HB+ 181 LYS HN 3.50 (# 2381:10 Unique) &rst ixpk= 2381, iat= -1,2899, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2903,2904, &end # # 0 AMB 10-2:2382 147 SER HN 6.00 (# 2382:10 Single Ambig) &rst ixpk= 2382, iat= -1,2335, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2367,2368,2399, &end # # 31 MET HB+ 32 LYS HN 3.50 (# 2383:10 Unique) &rst ixpk= 2383, iat= -1, 494, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 479, 480, &end # # 150 THR MG2 147 SER HN 4.50 (# 2384:10 Unique) &rst ixpk= 2384, iat= -1,2335, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2384,2385,2386, &end # # 161 GLU HB3 162 PHE HN 3.50 (# 2385:10 Unique) &rst ixpk= 2385, iat=2553,2563, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 32 LYS HB- 32 LYS HN 3.50 (# 2386:10 Unique) &rst ixpk= 2386, iat= -1, 494, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 498, 499, &end # # 0 AMB 10-2:2387 181 LYS HN 3.50 (# 2387:10 Single Ambig) &rst ixpk= 2387, iat= -1,2899, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2903,2904,2886,2887, &end # # 74 LYS HB- 75 HIS HN 6.00 (# 2388:10 Unique) &rst ixpk= 2388, iat= -1,1203, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1185,1186, &end # # 144 THR MG2 147 SER HN 6.00 (# 2389:10 Unique) &rst ixpk= 2389, iat= -1,2335, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2290,2291,2292, &end # # 74 LYS HG+ 75 HIS HN 6.00 (# 2390:10 Unique) &rst ixpk= 2390, iat= -1,1203, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1188,1189, &end # # 0 AMB 10-2:2391 32 LYS HN 3.50 (# 2391:10 Single Ambig) &rst ixpk= 2391, iat= -1, 494, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1=1171,1172,1173,1175,1176,1177, 482, 483, 501, 502, &end # # 31 MET HB- 32 LYS HN 3.50 (# 2392:10 Unique) &rst ixpk= 2392, iat= -1, 494, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 479, 480, &end # # 67 LYS QB 66 TRP HN 6.00 (# 2393:10 Unique) &rst ixpk= 2393, iat= -1,1049, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1077,1078, &end # # 65 LYS HB+ 66 TRP HN 3.50 (# 2394:10 Unique) &rst ixpk= 2394, iat= -1,1049, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1031,1032, &end # # 65 LYS HB- 66 TRP HN 3.50 (# 2395:10 Unique) &rst ixpk= 2395, iat= -1,1049, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1031,1032, &end # # 67 LYS HG+ 66 TRP HN 6.00 (# 2396:10 Unique) &rst ixpk= 2396, iat= -1,1049, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1080,1081, &end # # 67 LYS HG- 66 TRP HN 4.50 (# 2397:10 Unique) &rst ixpk= 2397, iat= -1,1049, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1080,1081, &end # # 149 GLU HG+ 149 GLU HN 3.50 (# 2398:10 Unique) &rst ixpk= 2398, iat= -1,2363, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2370,2371, &end # # 65 LYS HG+ 66 TRP HN 4.50 (# 2399:10 Unique) &rst ixpk= 2399, iat= -1,1049, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1034,1035, &end # # 72 LEU MDY 66 TRP HN 4.50 (# 2400:10 Unique) &rst ixpk= 2400, iat= -1,1049, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1152,1153,1154,1156,1157,1158, &end # # 65 LYS HG- 66 TRP HN 4.50 (# 2402:10 Unique) &rst ixpk= 2402, iat= -1,1049, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1034,1035, &end # # 72 LEU MDX 66 TRP HN 4.50 (# 2403:10 Unique) &rst ixpk= 2403, iat= -1,1049, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1152,1153,1154,1156,1157,1158, &end # # 186 ILE HB 188 GLY HN 4.50 (# 2404:10 Unique) &rst ixpk= 2404, iat=3003,3033, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:2405 149 GLU HN 3.50 (# 2405:10 Single Ambig) &rst ixpk= 2405, iat= -1,2363, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2370,2371,2367,2368, &end # # 171 LYS HB- 171 LYS HN 3.50 (# 2406:10 Unique) &rst ixpk= 2406, iat= -1,2720, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2724,2725, &end # # 0 AMB 10-2:2407 149 GLU HN 3.50 (# 2407:10 Single Ambig) &rst ixpk= 2407, iat= -1,2363, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2367,2368,2308,2309, &end # # 171 LYS HG+ 171 LYS HN 3.50 (# 2408:10 Unique) &rst ixpk= 2408, iat= -1,2720, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2727,2728, &end # # 186 ILE HG1+ 188 GLY HN 6.00 (# 2409:10 Unique) &rst ixpk= 2409, iat= -1,3033, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=3009,3010, &end # # 0 AMB 10-2:2410 0 AMB 10-1:2410 6.00 (# 2410:10 Double Ambig) &rst ixpk= 2410, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.81, r4= 9.56, igr1=2384,2385,2386, 390, 391, igr2=2363, 366, &end # # 171 LYS HG- 171 LYS HN 3.50 (# 2411:10 Unique) &rst ixpk= 2411, iat= -1,2720, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2727,2728, &end # # 0 AMB 10-2:2412 171 LYS HN 4.50 (# 2412:10 Single Ambig) &rst ixpk= 2412, iat= -1,2720, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=2647,2644,2645,2746,2747, &end # # 172 LEU HG 171 LYS HN 4.50 (# 2413:10 Unique) &rst ixpk= 2413, iat=2749,2720, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 168 THR MG2 171 LYS HN 6.00 (# 2414:10 Unique) &rst ixpk= 2414, iat= -1,2720, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2677,2678,2679, &end # # 0 AMB 10-2:2415 171 LYS HN 4.50 (# 2415:10 Single Ambig) &rst ixpk= 2415, iat= -1,2720, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=2649,2650,2651,2653,2654,2655,2751,2752,2753,2755, 2756,2757, &end # # 166 LEU MDX 171 LYS HN 4.50 (# 2416:10 Unique) &rst ixpk= 2416, iat= -1,2720, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2649,2650,2651,2653,2654,2655, &end # # 23 GLU HB- 25 GLN HN 6.00 (# 2417:10 Unique) &rst ixpk= 2417, iat= -1, 366, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 335, 336, &end # # 35 MET HB2 35 MET HN 3.50 (# 2418:10 Unique) &rst ixpk= 2418, iat= 548, 544, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 34 VAL HB 35 MET HN 3.50 (# 2419:10 Unique) &rst ixpk= 2419, iat= 532, 544, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:2420 35 MET HN 3.50 (# 2420:10 Single Ambig) &rst ixpk= 2420, iat= -1, 544, r1= 0.00, r2= 1.80, r3= 4.58, r4= 5.33, igr1= 549, 589, 590, 501, 502, &end # # 159 ALA MB 153 LYS HN 6.00 (# 2423:10 Unique) &rst ixpk= 2423, iat= -1,2428, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2531,2532,2533, &end # # 34 VAL MG1 35 MET HN 3.50 (# 2424:10 Unique) &rst ixpk= 2424, iat= -1, 544, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 534, 535, 536, &end # # 150 THR HA 151 LEU HN 4.50 (# 2425:10 Unique) &rst ixpk= 2425, iat=2380,2392, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 35 MET HG- 35 MET HN 3.50 (# 2426:10 Unique) &rst ixpk= 2426, iat= -1, 544, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 551, 552, &end # # 34 VAL MG2 35 MET HN 4.50 (# 2427:10 Unique) &rst ixpk= 2427, iat= -1, 544, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 538, 539, 540, &end # # 153 LYS HB+ 153 LYS HN 3.50 (# 2429:10 Unique) &rst ixpk= 2429, iat= -1,2428, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2432,2433, &end # # 153 LYS HB- 153 LYS HN 3.50 (# 2430:10 Unique) &rst ixpk= 2430, iat= -1,2428, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2432,2433, &end # # 41 THR MG2 42 SER HN 4.50 (# 2431:10 Unique) &rst ixpk= 2431, iat= -1, 665, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 657, 658, 659, &end # # 153 LYS HG+ 153 LYS HN 3.50 (# 2432:10 Unique) &rst ixpk= 2432, iat= -1,2428, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2435,2436, &end # # 52 THR MG2 84 ASN HD2- 4.50 (# 2434:10 Unique) &rst ixpk= 2434, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 824, 825, 826, igr2=1374,1375, &end # # 0 AMB 10-2:2435 61 SER HN 3.50 (# 2435:10 Single Ambig) &rst ixpk= 2435, iat= -1, 967, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 951, 952, 951, 952, &end # # 0 AMB 10-2:2436 0 AMB 10-1:2436 3.50 (# 2436:10 Double Ambig) &rst ixpk= 2436, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=2435,2436,1303,1304,1305,1307,1308,1309, igr2=2428, 300, 301, &end # # 105 PRO QG 106 ASP HN 3.50 (# 2437:10 Unique) &rst ixpk= 2437, iat= -1,1703, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1693,1694, &end # # 104 ARG QB 106 ASP HN 3.50 (# 2438:10 Unique) &rst ixpk= 2438, iat= -1,1703, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1669,1670, &end # # 0 AMB 10-2:2439 73 LEU HN 4.50 (# 2439:10 Single Ambig) &rst ixpk= 2439, iat= -1,1162, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1185,1186,1111,1112, &end # # 0 AMB 10-2:2440 22 ASP HN 4.50 (# 2440:10 Single Ambig) &rst ixpk= 2440, iat= -1, 319, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 292, 293, 338, 339, &end # # 0 AMB 10-2:2441 73 LEU HN 3.50 (# 2441:10 Single Ambig) &rst ixpk= 2441, iat= -1,1162, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1169,1167, &end # # 107 ALA MB 106 ASP HN 4.50 (# 2442:10 Unique) &rst ixpk= 2442, iat= -1,1703, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1719,1720,1721, &end # # 72 LEU HB2 73 LEU HN 4.50 (# 2443:10 Unique) &rst ixpk= 2443, iat=1147,1162, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 73 LEU MDY 73 LEU HN 4.50 (# 2444:10 Unique) &rst ixpk= 2444, iat= -1,1162, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1171,1172,1173,1175,1176,1177, &end # # 73 LEU MDX 73 LEU HN 3.50 (# 2445:10 Unique) &rst ixpk= 2445, iat= -1,1162, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1171,1172,1173,1175,1176,1177, &end # # 0 AMB 10-2:2446 117 GLY HN 3.50 (# 2446:10 Single Ambig) &rst ixpk= 2446, iat= -1,1879, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1357,1358,1359,1859,1860,1861, &end # # 0 AMB 10-2:2447 117 GLY HN 6.00 (# 2447:10 Single Ambig) &rst ixpk= 2447, iat= -1,1879, r1= 0.00, r2= 1.80, r3= 8.30, r4= 9.05, igr1= 278, 279, 280, 282, 283, 284,2186, &end # # 69 PRO HG+ 70 ASP HN 4.50 (# 2448:10 Unique) &rst ixpk= 2448, iat= -1,1121, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1111,1112, &end # # 0 AMB 10-2:2449 137 GLY HN 4.50 (# 2449:10 Single Ambig) &rst ixpk= 2449, iat= -1,2175, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2160,2625, &end # # 69 PRO HG- 70 ASP HN 4.50 (# 2450:10 Unique) &rst ixpk= 2450, iat= -1,1121, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1111,1112, &end # # 0 AMB 10-2:2451 137 GLY HN 4.50 (# 2451:10 Single Ambig) &rst ixpk= 2451, iat= -1,2175, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2603,2604,2603,2604, &end # # 0 AMB 10-2:2453 137 GLY HN 4.50 (# 2453:10 Single Ambig) &rst ixpk= 2453, iat= -1,2175, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2166,2167,2397, &end # # 0 AMB 10-2:2454 70 ASP HN 4.50 (# 2454:10 Single Ambig) &rst ixpk= 2454, iat= -1,1121, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1= 501, 502, 504, 505, 504, 505, 573, 574, 570, 571, &end # # 0 AMB 10-2:2455 70 ASP HN 4.50 (# 2455:10 Single Ambig) &rst ixpk= 2455, iat= -1,1121, r1= 0.00, r2= 1.80, r3= 6.22, r4= 6.97, igr1= 501, 502, 504, 505,1169, 498, 499, &end # # 0 AMB 10-2:2456 137 GLY HN 6.00 (# 2456:10 Single Ambig) &rst ixpk= 2456, iat= -1,2175, r1= 0.00, r2= 1.80, r3= 8.30, r4= 9.05, igr1=2606,2607,2192,2193,1859,1860,1861, &end # # 71 ALA MB 70 ASP HN 4.50 (# 2457:10 Unique) &rst ixpk= 2457, iat= -1,1121, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1137,1138,1139, &end # # 135 ILE MG2 137 GLY HN 4.50 (# 2458:10 Unique) &rst ixpk= 2458, iat= -1,2175, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2143,2144,2145, &end # # 0 AMB 10-2:2460 137 GLY HN 4.50 (# 2460:10 Single Ambig) &rst ixpk= 2460, iat= -1,2175, r1= 0.00, r2= 1.80, r3= 6.71, r4= 7.46, igr1=2401,2402,2403,2405,2406,2407,2150,2151,2152,2166, 2167, &end # # 0 AMB 10-2:2461 70 ASP HN 6.00 (# 2461:10 Single Ambig) &rst ixpk= 2461, iat= -1,1121, r1= 0.00, r2= 1.80, r3= 8.49, r4= 9.24, igr1= 501, 502,1171,1172,1173,1175,1176,1177, &end # # 0 AMB 10-2:2462 137 GLY HN 3.50 (# 2462:10 Single Ambig) &rst ixpk= 2462, iat= -1,2175, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=2589,2590,2591,2649,2650,2651,2653,2654,2655,2627, 2628,2629, &end # # 73 LEU MDX 70 ASP HN 6.00 (# 2463:10 Unique) &rst ixpk= 2463, iat= -1,1121, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1171,1172,1173,1175,1176,1177, &end # # 0 AMB 10-2:2464 137 GLY HN 3.50 (# 2464:10 Single Ambig) &rst ixpk= 2464, iat= -1,2175, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2162,2163,2164,2649,2650,2651,2653,2654,2655, &end # # 165 ILE MD1 137 GLY HN 4.50 (# 2465:10 Unique) &rst ixpk= 2465, iat= -1,2175, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2634,2635,2636, &end # # 151 LEU MDX 137 GLY HN 4.50 (# 2467:10 Unique) &rst ixpk= 2467, iat= -1,2175, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2401,2402,2403,2405,2406,2407, &end # # 79 MET HB3 80 LEU HN 3.50 (# 2468:10 Unique) &rst ixpk= 2468, iat=1280,1294, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:2469 80 LEU HN 3.50 (# 2469:10 Single Ambig) &rst ixpk= 2469, iat= -1,1294, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1279,1280, &end # # 80 LEU MDX 80 LEU HN 4.50 (# 2470:10 Unique) &rst ixpk= 2470, iat= -1,1294, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1303,1304,1305,1307,1308,1309, &end # # 0 AMB 10-2:2472 6 ASN HD2- 4.50 (# 2472:10 Single Ambig) &rst ixpk= 2472, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 73,1703, igr2= 82, 83, &end # # 86 PHE HN 87 GLY HN 3.50 (# 2478:10 Unique) &rst ixpk= 2478, iat=1393,1413, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:2481 87 GLY HN 6.00 (# 2481:10 Single Ambig) &rst ixpk= 2481, iat= -1,1413, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1379,1955, &end # # 85 THR HN 120 THR HN 4.50 (# 2482:10 Unique) &rst ixpk= 2482, iat=1379,1911, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 119 ALA HN 120 THR HN 4.50 (# 2483:10 Unique) &rst ixpk= 2483, iat=1901,1911, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:2484 58 PHE HN 4.50 (# 2484:10 Single Ambig) &rst ixpk= 2484, iat= -1, 915, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 935, 754, &end # # 57 GLU HN 58 PHE HN 3.50 (# 2485:10 Unique) &rst ixpk= 2485, iat= 900, 915, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 49 GLN HN 58 PHE HN 6.00 (# 2486:10 Unique) &rst ixpk= 2486, iat= 770, 915, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 18 SER HG 18 SER HN 4.50 (# 2487:10 Unique) &rst ixpk= 2487, iat= 265, 258, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 16 SER HN 15 GLY HN 4.50 (# 2488:10 Unique) &rst ixpk= 2488, iat= 228, 221, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 16 SER HN 18 SER HN 6.00 (# 2489:10 Unique) &rst ixpk= 2489, iat= 228, 258, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 50 PHE HN 15 GLY HN 4.50 (# 2490:10 Unique) &rst ixpk= 2490, iat= 787, 221, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 17 MET HN 18 SER HN 4.50 (# 2491:10 Unique) &rst ixpk= 2491, iat= 239, 258, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 16 SER HG 18 SER HN 4.50 (# 2492:10 Unique) &rst ixpk= 2492, iat= 235, 258, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 166 LEU HN 139 GLY HN 4.50 (# 2494:10 Unique) &rst ixpk= 2494, iat=2640,2201, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 140 LYS HN 139 GLY HN 4.50 (# 2495:10 Unique) &rst ixpk= 2495, iat=2208,2201, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 138 ILE HN 139 GLY HN 4.50 (# 2496:10 Unique) &rst ixpk= 2496, iat=2182,2201, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 6 ASN HN 5 GLY HN 6.00 (# 2499:10 Unique) &rst ixpk= 2499, iat= 73, 66, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 104 ARG HN 104 ARG HE 6.00 (# 2500:10 Unique) &rst ixpk= 2500, iat=1665,1678, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 87 GLY HN 122 SER HN 6.00 (# 2501:10 Unique) &rst ixpk= 2501, iat=1413,1937, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 159 ALA HN 160 SER HN 6.00 (# 2502:10 Unique) &rst ixpk= 2502, iat=2527,2537, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 58 PHE HN 57 GLU HN 3.50 (# 2505:10 Unique) &rst ixpk= 2505, iat= 915, 900, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:2506 144 THR HN 6.00 (# 2506:10 Single Ambig) &rst ixpk= 2506, iat= -1,2284, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2320,2230, &end # # 145 LYS HN 144 THR HN 6.00 (# 2507:10 Unique) &rst ixpk= 2507, iat=2298,2284, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 167 ASP HN 168 THR HN 4.50 (# 2509:10 Unique) &rst ixpk= 2509, iat=2659,2671, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:2510 168 THR HN 4.50 (# 2510:10 Single Ambig) &rst ixpk= 2510, iat= -1,2671, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2685,2705, &end # # 139 GLY HN 168 THR HN 6.00 (# 2511:10 Unique) &rst ixpk= 2511, iat=2201,2671, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 149 GLU HN 150 THR HN 3.50 (# 2514:10 Unique) &rst ixpk= 2514, iat=2363,2378, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:2515 150 THR HN 6.00 (# 2515:10 Single Ambig) &rst ixpk= 2515, iat= -1,2378, r1= 0.00, r2= 1.80, r3= 7.85, r4= 8.60, igr1=2396,2350,2351,2324,2325, &end # # 121 ASP HN 120 THR HN 3.50 (# 2521:10 Unique) &rst ixpk= 2521, iat=1925,1911, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 88 ALA HN 87 GLY HN 3.50 (# 2522:10 Unique) &rst ixpk= 2522, iat=1420,1413, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 83 THR HN 120 THR HN 4.50 (# 2523:10 Unique) &rst ixpk= 2523, iat=1351,1911, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 119 ALA MB 87 GLY HN 6.00 (# 2524:10 Unique) &rst ixpk= 2524, iat= -1,1413, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1905,1906,1907, &end # # 0 AMB 10-2:2525 87 GLY HN 6.00 (# 2525:10 Single Ambig) &rst ixpk= 2525, iat= -1,1413, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1458,1459,1937, &end # # 0 AMB 10-2:2526 87 GLY HN 4.50 (# 2526:10 Single Ambig) &rst ixpk= 2526, iat= -1,1413, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1374,1375,1401,1409, &end # # 123 GLY HN 87 GLY HN 4.50 (# 2527:10 Unique) &rst ixpk= 2527, iat=1948,1413, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 84 ASN HA 87 GLY HN 6.00 (# 2528:10 Unique) &rst ixpk= 2528, iat=1367,1413, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 119 ALA HA 120 THR HN 3.50 (# 2529:10 Unique) &rst ixpk= 2529, iat=1903,1911, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 58 PHE HD 58 PHE HN 4.50 (# 2531:10 Unique) &rst ixpk= 2531, iat= -1, 915, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 923, 931, &end # # 14 ASP HN 15 GLY HN 4.50 (# 2532:10 Unique) &rst ixpk= 2532, iat= 209, 221, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 24 PHE HE 15 GLY HN 4.50 (# 2533:10 Unique) &rst ixpk= 2533, iat= -1, 221, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 356, 360, &end # # 0 AMB 10-2:2534 15 GLY HN 4.50 (# 2534:10 Single Ambig) &rst ixpk= 2534, iat= -1, 221, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1= 197, 205, 799,1313, 269, &end # # 78 HIS HD2 15 GLY HN 6.00 (# 2539:10 Unique) &rst ixpk= 2539, iat=1271, 221, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 51 SER HG 15 GLY HN 4.50 (# 2541:10 Unique) &rst ixpk= 2541, iat= 814, 221, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 142 PHE HD 139 GLY HN 6.00 (# 2545:10 Unique) &rst ixpk= 2545, iat= -1,2201, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2255,2263, &end # # 44 GLN HE2+ 104 ARG HE 4.50 (# 2553:10 Unique) &rst ixpk= 2553, iat= -1,1678, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 709, 710, &end # # 0 AMB 10-2:2554 104 ARG HE 3.50 (# 2554:10 Single Ambig) &rst ixpk= 2554, iat= -1,1678, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 82, 83, 709, 710, &end # # 86 PHE HD 122 SER HN 4.50 (# 2556:10 Unique) &rst ixpk= 2556, iat= -1,1937, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1401,1409, &end # # 121 ASP HN 122 SER HN 4.50 (# 2557:10 Unique) &rst ixpk= 2557, iat=1925,1937, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:2558 122 SER HN 6.00 (# 2558:10 Single Ambig) &rst ixpk= 2558, iat= -1,1937, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1903,1367, &end # # 161 GLU HN 160 SER HN 3.50 (# 2559:10 Unique) &rst ixpk= 2559, iat=2548,2537, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 162 PHE HN 160 SER HN 6.00 (# 2560:10 Unique) &rst ixpk= 2560, iat=2563,2537, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:2567 144 THR HN 4.50 (# 2567:10 Single Ambig) &rst ixpk= 2567, iat= -1,2284, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2346,2247,2279,2280, &end # # 143 GLN HN 144 THR HN 3.50 (# 2568:10 Unique) &rst ixpk= 2568, iat=2267,2284, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 142 PHE HD 144 THR HN 6.00 (# 2569:10 Unique) &rst ixpk= 2569, iat= -1,2284, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2255,2263, &end # # 0 AMB 10-2:2570 144 THR HN 4.50 (# 2570:10 Single Ambig) &rst ixpk= 2570, iat= -1,2284, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2342,2249, &end # # 107 ALA HA 6 ASN HD2- 6.00 (# 2572:10 Unique) &rst ixpk= 2572, iat=1717, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2= 82, 83, &end # # 0 AMB 10-2:2580 150 THR HN 3.50 (# 2580:10 Single Ambig) &rst ixpk= 2580, iat= -1,2378, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2337,2382, &end # # 150 THR HA 150 THR HN 3.50 (# 2581:10 Unique) &rst ixpk= 2581, iat=2380,2378, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:2582 150 THR HN 4.50 (# 2582:10 Single Ambig) &rst ixpk= 2582, iat= -1,2378, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2322,2339,2340, &end # # 0 AMB 10-2:2584 150 THR HN 4.50 (# 2584:10 Single Ambig) &rst ixpk= 2584, iat= -1,2378, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2365,2441,2442, &end # # 0 AMB 10-2:2589 143 GLN HE2+ 4.50 (# 2589:10 Single Ambig) &rst ixpk= 2589, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=2271,2272,2274,2275, igr2=2279,2280, &end # # 120 THR HB 120 THR HN 4.50 (# 2592:10 Unique) &rst ixpk= 2592, iat=1915,1911, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:2593 120 THR HN 3.50 (# 2593:10 Single Ambig) &rst ixpk= 2593, iat= -1,1911, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1355,1913, &end # # 87 GLY HA+ 87 GLY HN 3.50 (# 2595:10 Unique) &rst ixpk= 2595, iat= -1,1413, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1415,1416, &end # # 87 GLY HA- 87 GLY HN 3.50 (# 2596:10 Unique) &rst ixpk= 2596, iat= -1,1413, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1415,1416, &end # # 0 AMB 10-2:2597 87 GLY HN 4.50 (# 2597:10 Single Ambig) &rst ixpk= 2597, iat= -1,1413, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1369,1383, &end # # 85 THR HB 120 THR HN 6.00 (# 2598:10 Unique) &rst ixpk= 2598, iat=1383,1911, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:2599 87 GLY HN 3.50 (# 2599:10 Single Ambig) &rst ixpk= 2599, iat= -1,1413, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1397,1929,1930, &end # # 0 AMB 10-2:2600 120 THR HN 4.50 (# 2600:10 Single Ambig) &rst ixpk= 2600, iat= -1,1911, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1929,1930,1381, &end # # 86 PHE HB3 87 GLY HN 4.50 (# 2601:10 Unique) &rst ixpk= 2601, iat=1398,1413, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:2602 120 THR HN 3.50 (# 2602:10 Single Ambig) &rst ixpk= 2602, iat= -1,1911, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1917,1918,1919,1357,1358,1359, &end # # 40 ASN HA 41 THR HN 4.50 (# 2603:10 Unique) &rst ixpk= 2603, iat= 639, 651, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 58 PHE HA 58 PHE HN 3.50 (# 2604:10 Unique) &rst ixpk= 2604, iat= 917, 915, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:2606 58 PHE HN 3.50 (# 2606:10 Single Ambig) &rst ixpk= 2606, iat= -1, 915, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 888, 890, &end # # 46 ALA HA 58 PHE HN 6.00 (# 2607:10 Unique) &rst ixpk= 2607, iat= 736, 915, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 58 PHE HB+ 58 PHE HN 4.50 (# 2608:10 Unique) &rst ixpk= 2608, iat= -1, 915, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 919, 920, &end # # 58 PHE HB- 58 PHE HN 4.50 (# 2609:10 Unique) &rst ixpk= 2609, iat= -1, 915, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 919, 920, &end # # 59 ASP HB- 58 PHE HN 6.00 (# 2610:10 Unique) &rst ixpk= 2610, iat= -1, 915, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 939, 940, &end # # 57 GLU HG+ 58 PHE HN 4.50 (# 2611:10 Unique) &rst ixpk= 2611, iat= -1, 915, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 907, 908, &end # # 57 GLU HG- 58 PHE HN 4.50 (# 2612:10 Unique) &rst ixpk= 2612, iat= -1, 915, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 907, 908, &end # # 57 GLU HB3 58 PHE HN 4.50 (# 2613:10 Unique) &rst ixpk= 2613, iat= 905, 915, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 15 GLY HA+ 15 GLY HN 4.50 (# 2614:10 Unique) &rst ixpk= 2614, iat= -1, 221, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 223, 224, &end # # 15 GLY HA- 15 GLY HN 3.50 (# 2615:10 Unique) &rst ixpk= 2615, iat= -1, 221, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 223, 224, &end # # 19 LEU HA 18 SER HN 6.00 (# 2616:10 Unique) &rst ixpk= 2616, iat= 271, 258, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 18 SER HA 18 SER HN 3.50 (# 2618:10 Preassigned) &rst ixpk= 2618, iat= 260, 258, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:2621 15 GLY HN 4.50 (# 2621:10 Single Ambig) &rst ixpk= 2621, iat= -1, 221, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 232, 233, 772, &end # # 18 SER HB- 18 SER HN 3.50 (# 2623:10 Unique) &rst ixpk= 2623, iat= -1, 258, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 262, 263, &end # # 51 SER HB+ 15 GLY HN 4.50 (# 2625:10 Unique) &rst ixpk= 2625, iat= -1, 221, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 811, 812, &end # # 51 SER HB- 15 GLY HN 4.50 (# 2626:10 Unique) &rst ixpk= 2626, iat= -1, 221, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 811, 812, &end # # 14 ASP HA 15 GLY HN 3.50 (# 2627:10 Unique) &rst ixpk= 2627, iat= 211, 221, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 14 ASP HB- 15 GLY HN 4.50 (# 2628:10 Unique) &rst ixpk= 2628, iat= -1, 221, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 213, 214, &end # # 80 LEU HA 18 SER HN 6.00 (# 2629:10 Unique) &rst ixpk= 2629, iat=1296, 258, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 17 MET HG+ 18 SER HN 4.50 (# 2630:10 Unique) &rst ixpk= 2630, iat= -1, 258, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 246, 247, &end # # 49 GLN QG 15 GLY HN 6.00 (# 2631:10 Unique) &rst ixpk= 2631, iat= -1, 221, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 777, 778, &end # # 17 MET HG- 18 SER HN 4.50 (# 2632:10 Unique) &rst ixpk= 2632, iat= -1, 258, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 246, 247, &end # # 0 AMB 10-2:2634 18 SER HN 4.50 (# 2634:10 Single Ambig) &rst ixpk= 2634, iat= -1, 258, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1= 243, 244, 252, 253, 254, &end # # 138 ILE HA 139 GLY HN 3.50 (# 2636:10 Unique) &rst ixpk= 2636, iat=2184,2201, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 139 GLY HA+ 139 GLY HN 3.50 (# 2638:10 Preassigned) &rst ixpk= 2638, iat= -1,2201, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2203,2204, &end # # 139 GLY HA- 139 GLY HN 3.50 (# 2641:10 Unique) &rst ixpk= 2641, iat= -1,2201, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2203,2204, &end # # 5 GLY HA+ 5 GLY HN 4.50 (# 2655:10 Unique) &rst ixpk= 2655, iat= -1, 66, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 68, 69, &end # # 5 GLY HA- 5 GLY HN 4.50 (# 2656:10 Unique) &rst ixpk= 2656, iat= -1, 66, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 68, 69, &end # # 104 ARG HA 104 ARG HE 6.00 (# 2658:10 Unique) &rst ixpk= 2658, iat=1667,1678, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 44 GLN HG- 104 ARG HE 4.50 (# 2661:10 Unique) &rst ixpk= 2661, iat= -1,1678, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 704, 705, &end # # 95 GLU HA 98 ARG HE 4.50 (# 2662:10 Unique) &rst ixpk= 2662, iat=1526,1588, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 98 ARG HD+ 98 ARG HE 4.50 (# 2663:10 Unique) &rst ixpk= 2663, iat= -1,1588, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1585,1586, &end # # 98 ARG HD- 98 ARG HE 3.50 (# 2664:10 Unique) &rst ixpk= 2664, iat= -1,1588, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1585,1586, &end # # 98 ARG HB+ 98 ARG HE 4.50 (# 2665:10 Unique) &rst ixpk= 2665, iat= -1,1588, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1579,1580, &end # # 123 GLY HA+ 122 SER HN 6.00 (# 2666:10 Unique) &rst ixpk= 2666, iat= -1,1937, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1950,1951, &end # # 122 SER HA 122 SER HN 3.50 (# 2667:10 Unique) &rst ixpk= 2667, iat=1939,1937, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:2670 122 SER HN 3.50 (# 2670:10 Single Ambig) &rst ixpk= 2670, iat= -1,1937, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1929,1930,1929,1930, &end # # 86 PHE HB3 122 SER HN 6.00 (# 2671:10 Unique) &rst ixpk= 2671, iat=1398,1937, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 160 SER HA 160 SER HN 3.50 (# 2673:10 Unique) &rst ixpk= 2673, iat=2539,2537, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 160 SER QB 160 SER HN 3.50 (# 2674:10 Unique) &rst ixpk= 2674, iat= -1,2537, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2541,2542, &end # # 158 PRO HB3 160 SER HN 4.50 (# 2675:10 Unique) &rst ixpk= 2675, iat=2521,2537, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 158 PRO HB2 160 SER HN 4.50 (# 2676:10 Unique) &rst ixpk= 2676, iat=2520,2537, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:2677 57 GLU HN 3.50 (# 2677:10 Single Ambig) &rst ixpk= 2677, iat= -1, 900, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 756, 902, &end # # 56 THR HA 57 GLU HN 3.50 (# 2678:10 Unique) &rst ixpk= 2678, iat= 888, 900, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 57 GLU HG+ 57 GLU HN 4.50 (# 2679:10 Unique) &rst ixpk= 2679, iat= -1, 900, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 907, 908, &end # # 57 GLU HG- 57 GLU HN 4.50 (# 2680:10 Unique) &rst ixpk= 2680, iat= -1, 900, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 907, 908, &end # # 57 GLU HB3 57 GLU HN 4.50 (# 2681:10 Unique) &rst ixpk= 2681, iat= 905, 900, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 144 THR HA 144 THR HN 3.50 (# 2684:10 Unique) &rst ixpk= 2684, iat=2286,2284, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 141 HIS HA 144 THR HN 6.00 (# 2685:10 Unique) &rst ixpk= 2685, iat=2232,2284, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 143 GLN HA 144 THR HN 3.50 (# 2686:10 Unique) &rst ixpk= 2686, iat=2269,2284, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 147 SER QB 144 THR HN 4.50 (# 2687:10 Unique) &rst ixpk= 2687, iat= -1,2284, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2339,2340, &end # # 145 LYS HA 144 THR HN 6.00 (# 2688:10 Unique) &rst ixpk= 2688, iat=2300,2284, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 144 THR HB 144 THR HN 3.50 (# 2689:10 Unique) &rst ixpk= 2689, iat=2288,2284, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:2691 144 THR HN 4.50 (# 2691:10 Single Ambig) &rst ixpk= 2691, iat= -1,2284, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=2274,2275,2274,2275,2271,2272,2271,2272, &end # # 0 AMB 10-2:2692 144 THR HN 6.00 (# 2692:10 Single Ambig) &rst ixpk= 2692, iat= -1,2284, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1=2353,2354,2327,2328, &end # # 138 ILE HA 168 THR HN 6.00 (# 2694:10 Unique) &rst ixpk= 2694, iat=2184,2671, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 168 THR HB 168 THR HN 4.50 (# 2696:10 Unique) &rst ixpk= 2696, iat=2675,2671, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 171 LYS HA 168 THR HN 6.00 (# 2697:10 Unique) &rst ixpk= 2697, iat=2722,2671, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 171 LYS QE 168 THR HN 6.00 (# 2698:10 Unique) &rst ixpk= 2698, iat= -1,2671, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2733,2734, &end # # 0 AMB 10-2:2699 168 THR HN 3.50 (# 2699:10 Single Ambig) &rst ixpk= 2699, iat= -1,2671, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2663,2664,2663,2664, &end # # 171 LYS HB- 168 THR HN 3.50 (# 2700:10 Unique) &rst ixpk= 2700, iat= -1,2671, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2724,2725, &end # # 0 AMB 10-2:2701 168 THR HN 6.00 (# 2701:10 Single Ambig) &rst ixpk= 2701, iat= -1,2671, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2203,2204,2687, &end # # 149 GLU HB+ 150 THR HN 3.50 (# 2704:10 Unique) &rst ixpk= 2704, iat= -1,2378, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2367,2368, &end # # 0 AMB 10-2:2705 0 AMB 10-1:2705 3.50 (# 2705:10 Double Ambig) &rst ixpk= 2705, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1=2367,2368,2218,2219,2399, igr2=2378,2279,2280, &end # # 150 THR MG2 150 THR HN 3.50 (# 2706:10 Unique) &rst ixpk= 2706, iat= -1,2378, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2384,2385,2386, &end # # 151 LEU MDX 150 THR HN 6.00 (# 2707:10 Unique) &rst ixpk= 2707, iat= -1,2378, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=2401,2402,2403,2405,2406,2407, &end # # 151 LEU MDY 150 THR HN 4.50 (# 2710:10 Unique) &rst ixpk= 2710, iat= -1,2378, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2401,2402,2403,2405,2406,2407, &end # # 88 ALA MB 87 GLY HN 4.50 (# 2712:10 Unique) &rst ixpk= 2712, iat= -1,1413, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1424,1425,1426, &end # # 57 GLU HB2 58 PHE HN 3.50 (# 2713:10 Unique) &rst ixpk= 2713, iat= 904, 915, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 47 ALA MB 58 PHE HN 3.50 (# 2714:10 Unique) &rst ixpk= 2714, iat= -1, 915, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 748, 749, 750, &end # # 56 THR MG2 58 PHE HN 3.50 (# 2715:10 Unique) &rst ixpk= 2715, iat= -1, 915, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 892, 893, 894, &end # # 48 VAL MGY 58 PHE HN 6.00 (# 2717:10 Unique) &rst ixpk= 2717, iat= -1, 915, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1= 760, 761, 762, 764, 765, 766, &end # # 46 ALA MB 58 PHE HN 4.50 (# 2718:10 Unique) &rst ixpk= 2718, iat= -1, 915, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 738, 739, 740, &end # # 17 MET HB- 18 SER HN 4.50 (# 2719:10 Unique) &rst ixpk= 2719, iat= -1, 258, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 243, 244, &end # # 0 AMB 10-2:2720 15 GLY HN 4.50 (# 2720:10 Single Ambig) &rst ixpk= 2720, iat= -1, 221, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1288,1289,1290,1280, &end # # 0 AMB 10-2:2723 18 SER HN 6.00 (# 2723:10 Single Ambig) &rst ixpk= 2723, iat= -1, 258, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1= 276,1298,1299, &end # # 19 LEU MDX 15 GLY HN 4.50 (# 2726:10 Unique) &rst ixpk= 2726, iat= -1, 221, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 278, 279, 280, 282, 283, 284, &end # # 19 LEU MDY 18 SER HN 6.00 (# 2727:10 Unique) &rst ixpk= 2727, iat= -1, 258, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1= 278, 279, 280, 282, 283, 284, &end # # 0 AMB 10-2:2731 139 GLY HN 3.50 (# 2731:10 Single Ambig) &rst ixpk= 2731, iat= -1,2201, r1= 0.00, r2= 1.80, r3= 4.58, r4= 5.33, igr1=2215,2216,2192,2193,2647, &end # # 19 LEU MDX 18 SER HN 6.00 (# 2732:10 Unique) &rst ixpk= 2732, iat= -1, 258, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1= 278, 279, 280, 282, 283, 284, &end # # 138 ILE HB 139 GLY HN 4.50 (# 2733:10 Unique) &rst ixpk= 2733, iat=2186,2201, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:2734 139 GLY HN 4.50 (# 2734:10 Single Ambig) &rst ixpk= 2734, iat= -1,2201, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1=2627,2628,2629,2649,2650,2651,2653,2654,2655, &end # # 0 AMB 10-2:2737 139 GLY HN 4.50 (# 2737:10 Single Ambig) &rst ixpk= 2737, iat= -1,2201, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1=2649,2650,2651,2653,2654,2655,2162,2163,2164, &end # # 138 ILE MD1 139 GLY HN 4.50 (# 2738:10 Unique) &rst ixpk= 2738, iat= -1,2201, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2195,2196,2197, &end # # 138 ILE MG2 139 GLY HN 3.50 (# 2740:10 Unique) &rst ixpk= 2740, iat= -1,2201, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2188,2189,2190, &end # # 0 AMB 10-2:2744 5 GLY HN 6.00 (# 2744:10 Single Ambig) &rst ixpk= 2744, iat= -1, 66, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1= 48, 49, 48, 49, &end # # 107 ALA MB 104 ARG HE 4.50 (# 2745:10 Unique) &rst ixpk= 2745, iat= -1,1678, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1719,1720,1721, &end # # 0 AMB 10-2:2746 98 ARG HE 4.50 (# 2746:10 Single Ambig) &rst ixpk= 2746, iat= -1,1588, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1582,1583,1582,1583,1579,1580, &end # # 101 LEU MDX 98 ARG HE 6.00 (# 2747:10 Unique) &rst ixpk= 2747, iat= -1,1588, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1638,1639,1640,1642,1643,1644, &end # # 0 AMB 10-2:2748 160 SER HN 4.50 (# 2748:10 Single Ambig) &rst ixpk= 2748, iat= -1,2537, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=2555,2556,2587,2517,2518, &end # # 0 AMB 10-2:2749 160 SER HN 6.00 (# 2749:10 Single Ambig) &rst ixpk= 2749, iat= -1,2537, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1=2552,2496,2501,2502, &end # # 161 GLU HB3 160 SER HN 6.00 (# 2750:10 Unique) &rst ixpk= 2750, iat=2553,2537, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 159 ALA MB 160 SER HN 3.50 (# 2752:10 Unique) &rst ixpk= 2752, iat= -1,2537, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2531,2532,2533, &end # # 163 VAL MG2 160 SER HN 6.00 (# 2753:10 Unique) &rst ixpk= 2753, iat= -1,2537, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2593,2594,2595, &end # # 57 GLU HB2 57 GLU HN 4.50 (# 2758:10 Unique) &rst ixpk= 2758, iat= 904, 900, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:2759 57 GLU HN 4.50 (# 2759:10 Single Ambig) &rst ixpk= 2759, iat= -1, 900, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1= 748, 749, 750, 871, 872, &end # # 0 AMB 10-2:2760 57 GLU HN 3.50 (# 2760:10 Single Ambig) &rst ixpk= 2760, iat= -1, 900, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 892, 893, 894, 760, 761, 762, 764, 765, 766, &end # # 48 VAL MGY 57 GLU HN 4.50 (# 2761:10 Unique) &rst ixpk= 2761, iat= -1, 900, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 760, 761, 762, 764, 765, 766, &end # # 128 ALA MB 133 ARG HE 4.50 (# 2762:10 Unique) &rst ixpk= 2762, iat= -1,2105, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2014,2015,2016, &end # # 133 ARG HB2 133 ARG HE 3.50 (# 2763:10 Unique) &rst ixpk= 2763, iat=2096,2105, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 125 ILE MD1 133 ARG HE 4.50 (# 2765:10 Unique) &rst ixpk= 2765, iat= -1,2105, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1982,1983,1984, &end # # 0 AMB 10-2:2766 133 ARG HE 6.00 (# 2766:10 Single Ambig) &rst ixpk= 2766, iat= -1,2105, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1436,1437,1438,1828,1829,1830, &end # # 144 THR MG2 144 THR HN 3.50 (# 2768:10 Unique) &rst ixpk= 2768, iat= -1,2284, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2290,2291,2292, &end # # 171 LYS HG+ 168 THR HN 3.50 (# 2769:10 Unique) &rst ixpk= 2769, iat= -1,2671, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2727,2728, &end # # 0 AMB 10-2:2770 168 THR HN 3.50 (# 2770:10 Single Ambig) &rst ixpk= 2770, iat= -1,2671, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2647,2644,2645, &end # # 172 LEU HG 168 THR HN 6.00 (# 2771:10 Unique) &rst ixpk= 2771, iat=2749,2671, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 168 THR MG2 168 THR HN 3.50 (# 2772:10 Unique) &rst ixpk= 2772, iat= -1,2671, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2677,2678,2679, &end # # 166 LEU MDY 168 THR HN 4.50 (# 2773:10 Unique) &rst ixpk= 2773, iat= -1,2671, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2649,2650,2651,2653,2654,2655, &end # # 166 LEU MDX 168 THR HN 4.50 (# 2774:10 Unique) &rst ixpk= 2774, iat= -1,2671, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=2649,2650,2651,2653,2654,2655, &end # # 138 ILE MG2 168 THR HN 4.50 (# 2775:10 Unique) &rst ixpk= 2775, iat= -1,2671, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2188,2189,2190, &end # # 0 AMB 10-2:2776 84 ASN HN 4.50 (# 2776:10 Single Ambig) &rst ixpk= 2776, iat= -1,1365, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 791,1381,1929,1930, &end # # 88 ALA MB 88 ALA HN 3.50 (# 2777:10 Unique) &rst ixpk= 2777, iat= -1,1420, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1424,1425,1426, &end # # 11 PHE QB 48 VAL HN 4.50 (# 2778:10 Unique) &rst ixpk= 2778, iat= -1, 754, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 154, 155, &end # # 86 PHE HD 121 ASP HN 4.50 (# 2781:10 Unique) &rst ixpk= 2781, iat= -1,1925, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1401,1409, &end # # 0 AMB 10-2:2782 121 ASP HN 4.50 (# 2782:10 Single Ambig) &rst ixpk= 2782, iat= -1,1925, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1917,1918,1919,1357,1358,1359, &end # # 85 THR HB 121 ASP HN 6.00 (# 2783:10 Unique) &rst ixpk= 2783, iat=1383,1925, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 184 TYR HA 187 GLU HN 6.00 (# 2784:10 Unique) &rst ixpk= 2784, iat=2964,3018, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:2786 187 GLU HN 3.50 (# 2786:10 Single Ambig) &rst ixpk= 2786, iat= -1,3018, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=3025,3026,3025,3026,3022,3023,3022,3023, &end # # 52 THR MG2 52 THR HN 4.50 (# 2787:10 Unique) &rst ixpk= 2787, iat= -1, 818, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 824, 825, 826, &end # # 20 GLN HA 20 GLN HN 3.50 (# 2788:10 Unique) &rst ixpk= 2788, iat= 290, 288, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 86 PHE HB3 86 PHE HN 3.50 (# 2790:10 Unique) &rst ixpk= 2790, iat=1398,1393, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 104 ARG QB 104 ARG HE 3.50 (# 2791:10 Unique) &rst ixpk= 2791, iat= -1,1678, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1669,1670, &end # # 110 VAL HA 132 ILE HN 4.50 (# 2792:10 Unique) &rst ixpk= 2792, iat=1763,2073, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 124 ASN HN 123 GLY HN 4.50 (# 2794:10 Unique) &rst ixpk= 2794, iat=1955,1948, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 51 SER HB- 79 MET HN 6.00 (# 2795:10 Unique) &rst ixpk= 2795, iat= -1,1275, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 811, 812, &end # # 77 LYS HG+ 77 LYS HN 4.50 (# 2796:10 Unique) &rst ixpk= 2796, iat= -1,1236, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1243,1244, &end # # 76 VAL HB 77 LYS HN 4.50 (# 2797:10 Unique) &rst ixpk= 2797, iat=1224,1236, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 93 ALA MB 94 THR HN 3.50 (# 2798:10 Unique) &rst ixpk= 2798, iat= -1,1510, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1504,1505,1506, &end # # 0 AMB 10-2:2799 94 THR HN 4.50 (# 2799:10 Single Ambig) &rst ixpk= 2799, iat= -1,1510, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1559,1560,1468, &end # # 78 HIS HB2 78 HIS HN 3.50 (# 2800:10 Unique) &rst ixpk= 2800, iat=1262,1258, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:2801 84 ASN HN 4.50 (# 2801:10 Single Ambig) &rst ixpk= 2801, iat= -1,1365, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1336,1337,1317, &end # # 0 AMB 10-2:2802 84 ASN HN 3.50 (# 2802:10 Single Ambig) &rst ixpk= 2802, iat= -1,1365, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 809,1355, &end # # 109 LYS QE 109 LYS HN 4.50 (# 2803:10 Unique) &rst ixpk= 2803, iat= -1,1739, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1752,1753, &end # # 57 GLU HG+ 49 GLN HN 4.50 (# 2804:10 Unique) &rst ixpk= 2804, iat= -1, 770, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 907, 908, &end # # 0 AMB 10-2:2806 49 GLN HN 4.50 (# 2806:10 Single Ambig) &rst ixpk= 2806, iat= -1, 770, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 869, 904, 874, 875, &end # # 113 ILE HG1+ 113 ILE HN 3.50 (# 2807:10 Unique) &rst ixpk= 2807, iat= -1,1815, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1825,1826, &end # # 12 LEU MDX 114 ILE HN 6.00 (# 2808:10 Unique) &rst ixpk= 2808, iat= -1,1834, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1= 179, 180, 181, 183, 184, 185, &end # # 125 ILE HG1- 126 ASP HN 6.00 (# 2809:10 Unique) &rst ixpk= 2809, iat= -1,1988, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1979,1980, &end # # 125 ILE HB 126 ASP HN 6.00 (# 2810:10 Unique) &rst ixpk= 2810, iat=1973,1988, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:2811 56 THR HN 4.50 (# 2811:10 Single Ambig) &rst ixpk= 2811, iat= -1, 886, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 847, 848, 868, &end # # 0 AMB 10-2:2812 56 THR HN 3.50 (# 2812:10 Single Ambig) &rst ixpk= 2812, iat= -1, 886, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 760, 761, 762, 764, 765, 766, 892, 893, 894, &end # # 85 THR MG2 88 ALA HN 6.00 (# 2813:10 Unique) &rst ixpk= 2813, iat= -1,1420, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1385,1386,1387, &end # # 3 SER HA 4 LYS HN 4.50 (# 2815:10 Unique) &rst ixpk= 2815, iat= 35, 44, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 48 VAL HB 55 LYS HN 6.00 (# 2817:10 Unique) &rst ixpk= 2817, iat= 758, 864, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 121 ASP HA 121 ASP HN 3.50 (# 2818:10 Unique) &rst ixpk= 2818, iat=1927,1925, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:2819 121 ASP HN 3.50 (# 2819:10 Single Ambig) &rst ixpk= 2819, iat= -1,1925, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1913,1355, &end # # 0 AMB 10-2:2820 119 ALA HN 4.50 (# 2820:10 Single Ambig) &rst ixpk= 2820, iat= -1,1901, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1=1357,1358,1359,1859,1860,1861,1917,1918,1919, &end # # 116 ASP HB2 138 ILE HN 4.50 (# 2821:10 Unique) &rst ixpk= 2821, iat=1871,2182, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 137 GLY HA- 138 ILE HN 3.50 (# 2822:10 Unique) &rst ixpk= 2822, iat= -1,2182, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2177,2178, &end # # 116 ASP HB3 138 ILE HN 4.50 (# 2823:10 Unique) &rst ixpk= 2823, iat=1872,2182, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 131 ILE HG1+ 131 ILE HN 3.50 (# 2825:10 Unique) &rst ixpk= 2825, iat= -1,2054, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2064,2065, &end # # 128 ALA MB 131 ILE HN 6.00 (# 2826:10 Unique) &rst ixpk= 2826, iat= -1,2054, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2014,2015,2016, &end # # 131 ILE HG1- 131 ILE HN 4.50 (# 2827:10 Unique) &rst ixpk= 2827, iat= -1,2054, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2064,2065, &end # # 52 THR MG2 82 LEU HN 4.50 (# 2828:10 Unique) &rst ixpk= 2828, iat= -1,1332, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 824, 825, 826, &end # # 30 PHE HA 30 PHE HN 3.50 (# 2829:10 Unique) &rst ixpk= 2829, iat= 457, 455, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 106 ASP HB+ 107 ALA HN 4.50 (# 2830:10 Unique) &rst ixpk= 2830, iat= -1,1715, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1707,1708, &end # # 105 PRO HD- 107 ALA HN 4.50 (# 2831:10 Unique) &rst ixpk= 2831, iat= -1,1715, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1690,1691, &end # # 0 AMB 10-2:2833 167 ASP HN 4.50 (# 2833:10 Single Ambig) &rst ixpk= 2833, iat= -1,2659, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2663,2664,2663,2664, &end # # 0 AMB 10-2:2834 172 LEU HN 4.50 (# 2834:10 Single Ambig) &rst ixpk= 2834, iat= -1,2742, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2768,2769,2727,2728, &end # # 178 GLU QB 179 LEU HN 3.50 (# 2835:10 Unique) &rst ixpk= 2835, iat= -1,2863, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2852,2853, &end # # 179 LEU HA 179 LEU HN 3.50 (# 2836:10 Unique) &rst ixpk= 2836, iat=2865,2863, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:2837 108 THR HN 3.50 (# 2837:10 Single Ambig) &rst ixpk= 2837, iat= -1,1725, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 97, 98, 99, 93, 94, 95, &end # # 125 ILE MG2 127 ALA HN 6.00 (# 2838:10 Unique) &rst ixpk= 2838, iat= -1,2000, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1975,1976,1977, &end # # 0 AMB 10-2:2839 128 ALA HN 3.50 (# 2839:10 Single Ambig) &rst ixpk= 2839, iat= -1,2010, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2004,2005,2006,1504,1505,1506, &end # # 140 LYS HD- 141 HIS HN 6.00 (# 2840:10 Unique) &rst ixpk= 2840, iat= -1,2230, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2218,2219, &end # # 140 LYS QG 141 HIS HN 4.50 (# 2841:10 Unique) &rst ixpk= 2841, iat= -1,2230, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2215,2216, &end # # 0 AMB 10-2:2842 176 PHE HN 6.00 (# 2842:10 Single Ambig) &rst ixpk= 2842, iat= -1,2814, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2799,2765,2766, &end # # 138 ILE HB 140 LYS HN 4.50 (# 2843:10 Unique) &rst ixpk= 2843, iat=2186,2208, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 101 LEU HA 101 LEU HN 3.50 (# 2844:10 Preassigned) &rst ixpk= 2844, iat=1631,1629, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 38 LEU HA 38 LEU HN 3.50 (# 2845:10 Preassigned) &rst ixpk= 2845, iat= 609, 607, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 25 GLN HA 29 ASP HN 4.50 (# 2846:10 Unique) &rst ixpk= 2846, iat= 368, 443, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 64 VAL HA 65 LYS HN 4.50 (# 2848:10 Unique) &rst ixpk= 2848, iat=1013,1027, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:2849 90 ASN HN 4.50 (# 2849:10 Single Ambig) &rst ixpk= 2849, iat= -1,1449, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1415,1416,1395, &end # # 30 PHE QB 31 MET HN 3.50 (# 2850:10 Unique) &rst ixpk= 2850, iat= -1, 475, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 459, 460, &end # # 83 THR HA 83 THR HN 4.50 (# 2851:10 Preassigned) &rst ixpk= 2851, iat=1353,1351, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 120 THR HB 83 THR HN 3.50 (# 2852:10 Unique) &rst ixpk= 2852, iat=1915,1351, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:2854 157 LYS HN 3.50 (# 2854:10 Single Ambig) &rst ixpk= 2854, iat= -1,2491, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2484,2485,2504,2505, &end # # 31 MET HB- 29 ASP HN 6.00 (# 2855:10 Unique) &rst ixpk= 2855, iat= -1, 443, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 479, 480, &end # # 28 LEU MDX 29 ASP HN 4.50 (# 2856:10 Unique) &rst ixpk= 2856, iat= -1, 443, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 433, 434, 435, 437, 438, 439, &end # # 130 ASP HB+ 130 ASP HN 3.50 (# 2857:10 Unique) &rst ixpk= 2857, iat= -1,2042, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2046,2047, &end # # 0 AMB 10-2:2858 182 LYS HN 3.50 (# 2858:10 Single Ambig) &rst ixpk= 2858, iat= -1,2921, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2928,2929,2903,2904, &end # # 72 LEU MDX 67 LYS HN 4.50 (# 2859:10 Unique) &rst ixpk= 2859, iat= -1,1073, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1152,1153,1154,1156,1157,1158, &end # # 72 LEU MDX 64 VAL HN 6.00 (# 2860:10 Unique) &rst ixpk= 2860, iat= -1,1011, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1152,1153,1154,1156,1157,1158, &end # # 54 TYR HB- 51 SER HN 6.00 (# 2861:10 Unique) &rst ixpk= 2861, iat= -1, 807, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 847, 848, &end # # 80 LEU HA 17 MET HN 4.50 (# 2862:10 Unique) &rst ixpk= 2862, iat=1296, 239, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 64 VAL HA 64 VAL HN 3.50 (# 2863:10 Preassigned) &rst ixpk= 2863, iat=1013,1011, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 39 SER HA 39 SER HN 3.50 (# 2864:10 Unique) &rst ixpk= 2864, iat= 628, 626, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 75 HIS HB- 75 HIS HN 4.50 (# 2865:10 Unique) &rst ixpk= 2865, iat= -1,1203, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1207,1208, &end # # 72 LEU MDY 68 ASP HN 4.50 (# 2866:10 Unique) &rst ixpk= 2866, iat= -1,1095, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1152,1153,1154,1156,1157,1158, &end # # 186 ILE MG2 188 GLY HN 6.00 (# 2869:10 Unique) &rst ixpk= 2869, iat= -1,3033, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=3005,3006,3007, &end # # 0 AMB 10-2:2870 188 GLY HN 4.50 (# 2870:10 Single Ambig) &rst ixpk= 2870, iat= -1,3033, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=3022,3023,3025,3026, &end # # 0 AMB 10-2:2871 154 PHE HN 3.50 (# 2871:10 Single Ambig) &rst ixpk= 2871, iat= -1,2450, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2430,2413, &end # # 63 TYR HA 66 TRP HN 4.50 (# 2873:10 Unique) &rst ixpk= 2873, iat= 992,1049, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 152 HIS HB2 153 LYS HN 3.50 (# 2875:10 Unique) &rst ixpk= 2875, iat=2415,2428, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 72 LEU HB2 73 LEU HN 3.50 (# 2876:10 Unique) &rst ixpk= 2876, iat=1147,1162, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 72 LEU HB3 73 LEU HN 4.50 (# 2877:10 Unique) &rst ixpk= 2877, iat=1148,1162, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 73 LEU HB2 73 LEU HN 3.50 (# 2878:10 Unique) &rst ixpk= 2878, iat=1166,1162, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 21 PRO HD- 22 ASP HN 4.50 (# 2879:10 Unique) &rst ixpk= 2879, iat= -1, 319, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 306, 307, &end # # 0 AMB 10-2:2880 22 ASP HN 4.50 (# 2880:10 Single Ambig) &rst ixpk= 2880, iat= -1, 319, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 306, 307, 306, 307, &end # # 106 ASP HA 106 ASP HN 3.50 (# 2881:10 Unique) &rst ixpk= 2881, iat=1705,1703, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 14 ASP HB- 117 GLY HN 4.50 (# 2883:10 Unique) &rst ixpk= 2883, iat= -1,1879, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 213, 214, &end # # 68 ASP HA 70 ASP HN 4.50 (# 2884:10 Unique) &rst ixpk= 2884, iat=1097,1121, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 80 LEU HG 80 LEU HN 4.50 (# 2888:10 Unique) &rst ixpk= 2888, iat=1301,1294, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 80 LEU MDY 80 LEU HN 4.50 (# 2889:10 Unique) &rst ixpk= 2889, iat= -1,1294, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1303,1304,1305,1307,1308,1309, &end # # 177 THR HB 177 THR HN 3.50 (# 2892:10 Unique) &rst ixpk= 2892, iat=2838,2834, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 119 ALA MB 120 THR HN 3.50 (# 2895:10 Unique) &rst ixpk= 2895, iat= -1,1911, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1905,1906,1907, &end # # 0 AMB 10-2:2896 18 SER HN 4.50 (# 2896:10 Single Ambig) &rst ixpk= 2896, iat= -1, 258, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 232, 233, 241, &end # # 16 SER HA 15 GLY HN 4.50 (# 2897:10 Unique) &rst ixpk= 2897, iat= 230, 221, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 138 ILE HG1- 139 GLY HN 6.00 (# 2898:10 Unique) &rst ixpk= 2898, iat= -1,2201, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2192,2193, &end # # 4 LYS HA 5 GLY HN 4.50 (# 2900:10 Unique) &rst ixpk= 2900, iat= 46, 66, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 121 ASP HA 122 SER HN 3.50 (# 2902:10 Unique) &rst ixpk= 2902, iat=1927,1937, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 122 SER QB 122 SER HN 3.50 (# 2903:10 Unique) &rst ixpk= 2903, iat= -1,1937, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1941,1942, &end # # 161 GLU HA 160 SER HN 6.00 (# 2904:10 Unique) &rst ixpk= 2904, iat=2550,2537, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 133 ARG QD 133 ARG HE 4.50 (# 2905:10 Unique) &rst ixpk= 2905, iat= -1,2105, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2102,2103, &end # # 133 ARG HB3 133 ARG HE 4.50 (# 2907:10 Unique) &rst ixpk= 2907, iat=2097,2105, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:2908 144 THR HN 4.50 (# 2908:10 Single Ambig) &rst ixpk= 2908, iat= -1,2284, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2274,2275,2271,2272, &end # # 171 LYS HG- 168 THR HN 4.50 (# 2909:10 Unique) &rst ixpk= 2909, iat= -1,2671, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2727,2728, &end # # 171 LYS HB+ 168 THR HN 4.50 (# 2910:10 Unique) &rst ixpk= 2910, iat= -1,2671, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2724,2725, &end # # 7 VAL MG1 8 ASP HN 3.50 (# 2911:10 Unique) &rst ixpk= 2911, iat= -1, 103, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 93, 94, 95, &end # # 7 VAL HB 8 ASP HN 4.50 (# 2912:10 Unique) &rst ixpk= 2912, iat= 91, 103, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 110 VAL MG2 8 ASP HN 4.50 (# 2913:10 Unique) &rst ixpk= 2913, iat= -1, 103, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1771,1772,1773, &end # # 107 ALA MB 8 ASP HN 3.50 (# 2914:10 Unique) &rst ixpk= 2914, iat= -1, 103, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1719,1720,1721, &end # # 0 AMB 10-2:2915 8 ASP HN 4.50 (# 2915:10 Single Ambig) &rst ixpk= 2915, iat= -1, 103, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1731,1732,1733, 119, &end # # 110 VAL HB 8 ASP HN 6.00 (# 2916:10 Unique) &rst ixpk= 2916, iat=1765, 103, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:2917 8 ASP HN 4.50 (# 2917:10 Single Ambig) &rst ixpk= 2917, iat= -1, 103, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1= 108, 701, 702, 704, 705, &end # # 8 ASP HB2 8 ASP HN 4.50 (# 2918:10 Unique) &rst ixpk= 2918, iat= 107, 103, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 108 THR HB 8 ASP HN 4.50 (# 2919:10 Unique) &rst ixpk= 2919, iat=1729, 103, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 7 VAL HA 8 ASP HN 3.50 (# 2920:10 Unique) &rst ixpk= 2920, iat= 89, 103, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:2922 8 ASP HN 6.00 (# 2922:10 Single Ambig) &rst ixpk= 2922, iat= -1, 103, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1565,1569,1715, &end # # 0 AMB 10-2:2923 8 ASP HN 4.50 (# 2923:10 Single Ambig) &rst ixpk= 2923, iat= -1, 103, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 709, 710, 87, &end # # 108 THR HN 8 ASP HN 4.50 (# 2924:10 Unique) &rst ixpk= 2924, iat=1725, 103, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 110 VAL HN 8 ASP HN 6.00 (# 2925:10 Unique) &rst ixpk= 2925, iat=1761, 103, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 124 ASN HD2- 123 GLY HN 6.00 (# 2927:10 Unique) &rst ixpk= 2927, iat= -1,1948, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1964,1965, &end # # 60 PHE HE 103 ALA HN 4.50 (# 2928:10 Unique) &rst ixpk= 2928, iat= -1,1655, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 957, 961, &end # # 0 AMB 10-2:2929 10 VAL HN 6.00 (# 2929:10 Single Ambig) &rst ixpk= 2929, iat= -1, 134, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1=1565,1569, 158, 166, &end # # 97 PHE HE 110 VAL HN 6.00 (# 2930:10 Unique) &rst ixpk= 2930, iat= -1,1761, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1565,1569, &end # # 24 PHE HE 50 PHE HN 6.00 (# 2931:10 Unique) &rst ixpk= 2931, iat= -1, 787, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 356, 360, &end # # 52 THR HG1 52 THR HN 6.00 (# 2932:10 Unique) &rst ixpk= 2932, iat= 828, 818, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 85 THR HN 86 PHE HN 4.50 (# 2934:10 Unique) &rst ixpk= 2934, iat=1379,1393, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 27 ILE HN 30 PHE HN 6.00 (# 2935:10 Unique) &rst ixpk= 2935, iat= 405, 455, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 168 THR HN 167 ASP HN 6.00 (# 2936:10 Unique) &rst ixpk= 2936, iat=2671,2659, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 115 THR HA 115 THR HN 4.50 (# 2937:10 Unique) &rst ixpk= 2937, iat=1855,1853, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 185 VAL HN 184 TYR HN 3.50 (# 2938:10 Unique) &rst ixpk= 2938, iat=2983,2962, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 94 THR HN 93 ALA HN 3.50 (# 2940:10 Unique) &rst ixpk= 2940, iat=1510,1500, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 50 PHE HA 54 TYR HN 6.00 (# 2943:10 Unique) &rst ixpk= 2943, iat= 789, 843, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 100 GLU HN 101 LEU HN 4.50 (# 2944:10 Unique) &rst ixpk= 2944, iat=1614,1629, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 129 LYS HN 128 ALA HN 3.50 (# 2945:10 Unique) &rst ixpk= 2945, iat=2020,2010, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 65 LYS HN 67 LYS HN 4.50 (# 2946:10 Unique) &rst ixpk= 2946, iat=1027,1073, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 66 TRP HD1 67 LYS HN 6.00 (# 2947:10 Unique) &rst ixpk= 2947, iat=1057,1073, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 71 ALA HN 72 LEU HN 3.50 (# 2948:10 Unique) &rst ixpk= 2948, iat=1133,1143, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 67 LYS HN 68 ASP HN 3.50 (# 2952:10 Unique) &rst ixpk= 2952, iat=1073,1095, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 66 TRP HN 68 ASP HN 6.00 (# 2953:10 Unique) &rst ixpk= 2953, iat=1049,1095, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 153 LYS HN 154 PHE HN 3.50 (# 2955:10 Unique) &rst ixpk= 2955, iat=2428,2450, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 31 MET HN 32 LYS HN 4.50 (# 2958:10 Unique) &rst ixpk= 2958, iat= 475, 494, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 71 ALA HN 70 ASP HN 3.50 (# 2959:10 Unique) &rst ixpk= 2959, iat=1133,1121, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:2961 70 ASP HN 4.50 (# 2961:10 Single Ambig) &rst ixpk= 2961, iat= -1,1121, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1162,1095, &end # # 123 GLY HN 122 SER HN 4.50 (# 2964:10 Unique) &rst ixpk= 2964, iat=1948,1937, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 49 GLN HN 57 GLU HN 4.50 (# 2965:10 Unique) &rst ixpk= 2965, iat= 770, 900, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 134 TYR HD 113 ILE HN 4.50 (# 2968:10 Unique) &rst ixpk= 2968, iat= -1,1815, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2124,2133, &end # # 0 AMB 10-2:2969 114 ILE HN 4.50 (# 2969:10 Single Ambig) &rst ixpk= 2969, iat= -1,1834, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1853,2156, &end # # 12 LEU HN 13 PHE HN 4.50 (# 2970:10 Unique) &rst ixpk= 2970, iat= 170, 189, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 129 LYS HN 127 ALA HN 4.50 (# 2971:10 Unique) &rst ixpk= 2971, iat=2020,2000, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 83 THR MG2 85 THR HN 4.50 (# 2972:10 Unique) &rst ixpk= 2972, iat= -1,1379, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1357,1358,1359, &end # # 120 THR HN 85 THR HN 4.50 (# 2973:10 Unique) &rst ixpk= 2973, iat=1911,1379, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:2974 12 LEU HN 4.50 (# 2974:10 Single Ambig) &rst ixpk= 2974, iat= -1, 170, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1786,1787,1788,1790,1791,1792,1786,1787,1788,1790, 1791,1792, &end # # 95 GLU QG 95 GLU HN 3.50 (# 2975:10 Unique) &rst ixpk= 2975, iat= -1,1524, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1531,1532, &end # # 35 MET HA 36 LYS HN 4.50 (# 2976:10 Unique) &rst ixpk= 2976, iat= 546, 563, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 90 ASN HN 88 ALA HN 4.50 (# 2977:10 Unique) &rst ixpk= 2977, iat=1449,1420, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 174 ASP HB3 174 ASP HN 3.50 (# 2981:10 Preassigned) &rst ixpk= 2981, iat=2788,2783, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 46 ALA HA 47 ALA HN 3.50 (# 2982:10 Unique) &rst ixpk= 2982, iat= 736, 744, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 152 HIS HN 154 PHE HN 4.50 (# 2983:10 Unique) &rst ixpk= 2983, iat=2411,2450, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 136 ILE MG2 164 LYS HN 6.00 (# 2985:10 Unique) &rst ixpk= 2985, iat= -1,2599, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2162,2163,2164, &end # # 165 ILE MD1 164 LYS HN 6.00 (# 2986:10 Unique) &rst ixpk= 2986, iat= -1,2599, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2634,2635,2636, &end # # 133 ARG HA 132 ILE HN 6.00 (# 2987:10 Unique) &rst ixpk= 2987, iat=2094,2073, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 97 PHE HE 132 ILE HN 6.00 (# 2988:10 Unique) &rst ixpk= 2988, iat= -1,2073, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1565,1569, &end # # 123 GLY HA+ 123 GLY HN 3.50 (# 2990:10 Unique) &rst ixpk= 2990, iat= -1,1948, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1950,1951, &end # # 15 GLY HA- 79 MET HN 6.00 (# 2992:10 Unique) &rst ixpk= 2992, iat= -1,1275, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 223, 224, &end # # 0 AMB 10-2:2994 79 MET HN 6.00 (# 2994:10 Single Ambig) &rst ixpk= 2994, iat= -1,1275, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1= 874, 875,1298,1299,1320, 868, &end # # 80 LEU HG 79 MET HN 6.00 (# 2995:10 Unique) &rst ixpk= 2995, iat=1301,1275, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 79 MET HG- 79 MET HN 4.50 (# 2996:10 Unique) &rst ixpk= 2996, iat= -1,1275, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1282,1283, &end # # 0 AMB 10-2:2998 77 LYS HN 6.00 (# 2998:10 Single Ambig) &rst ixpk= 2998, iat= -1,1236, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1= 877, 878,1249,1250, &end # # 0 AMB 10-2:2999 111 LEU HN 6.00 (# 2999:10 Single Ambig) &rst ixpk= 2999, iat= -1,1777, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2120,2102,2103, &end # # 77 LYS HN 78 HIS HN 6.00 (# 3000:10 Unique) &rst ixpk= 3000, iat=1236,1258, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 102 GLY HA- 102 GLY HN 4.50 (# 3001:10 Unique) &rst ixpk= 3001, iat= -1,1648, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1650,1651, &end # # 61 SER HB+ 102 GLY HN 6.00 (# 3002:10 Unique) &rst ixpk= 3002, iat= -1,1648, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 971, 972, &end # # 12 LEU HA 12 LEU HN 4.50 (# 3003:10 Unique) &rst ixpk= 3003, iat= 172, 170, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 47 ALA HA 12 LEU HN 6.00 (# 3004:10 Unique) &rst ixpk= 3004, iat= 746, 170, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 100 GLU HN 102 GLY HN 6.00 (# 3005:10 Unique) &rst ixpk= 3005, iat=1614,1648, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:3006 136 ILE HN 3.50 (# 3006:10 Single Ambig) &rst ixpk= 3006, iat= -1,2156, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=2166,2167,2147,2148, &end # # 0 AMB 10-2:3008 133 ARG HN 6.00 (# 3008:10 Single Ambig) &rst ixpk= 3008, iat= -1,2092, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2573,2577,2575, &end # # 133 ARG HE 133 ARG HN 4.50 (# 3009:10 Unique) &rst ixpk= 3009, iat=2105,2092, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:3011 113 ILE HN 6.00 (# 3011:10 Single Ambig) &rst ixpk= 3011, iat= -1,1815, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 170,1777, &end # # 111 LEU HN 133 ARG HN 6.00 (# 3012:10 Unique) &rst ixpk= 3012, iat=1777,2092, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 115 THR HA 114 ILE HN 6.00 (# 3013:10 Unique) &rst ixpk= 3013, iat=1855,1834, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 168 THR HN 166 LEU HN 6.00 (# 3014:10 Unique) &rst ixpk= 3014, iat=2671,2640, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 137 GLY HN 166 LEU HN 4.50 (# 3015:10 Unique) &rst ixpk= 3015, iat=2175,2640, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:3016 9 LEU HN 6.00 (# 3016:10 Single Ambig) &rst ixpk= 3016, iat= -1, 115, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1= 719, 951, 952, &end # # 44 GLN HE2- 9 LEU HN 4.50 (# 3017:10 Unique) &rst ixpk= 3017, iat= -1, 115, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 709, 710, &end # # 0 AMB 10-2:3018 9 LEU HN 6.00 (# 3018:10 Single Ambig) &rst ixpk= 3018, iat= -1, 115, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 678, 949, &end # # 19 LEU MDX 116 ASP HN 4.50 (# 3020:10 Unique) &rst ixpk= 3020, iat= -1,1867, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 278, 279, 280, 282, 283, 284, &end # # 19 LEU MDY 116 ASP HN 4.50 (# 3021:10 Unique) &rst ixpk= 3021, iat= -1,1867, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 278, 279, 280, 282, 283, 284, &end # # 14 ASP HA 116 ASP HN 6.00 (# 3022:10 Unique) &rst ixpk= 3022, iat= 211,1867, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:3023 116 ASP HN 6.00 (# 3023:10 Single Ambig) &rst ixpk= 3023, iat= -1,1867, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2695,2699,2697, &end # # 138 ILE HN 116 ASP HN 6.00 (# 3026:10 Unique) &rst ixpk= 3026, iat=2182,1867, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 85 THR HN 88 ALA HN 6.00 (# 3028:10 Unique) &rst ixpk= 3028, iat=1379,1420, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 84 ASN HA 88 ALA HN 6.00 (# 3029:10 Unique) &rst ixpk= 3029, iat=1367,1420, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:3031 88 ALA HN 6.00 (# 3031:10 Single Ambig) &rst ixpk= 3031, iat= -1,1420, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1453,1454, 792, &end # # 0 AMB 10-2:3032 165 ILE HN 6.00 (# 3032:10 Single Ambig) &rst ixpk= 3032, iat= -1,2621, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1=2177,2178,2353,2354, &end # # 137 GLY HN 165 ILE HN 4.50 (# 3033:10 Unique) &rst ixpk= 3033, iat=2175,2621, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 162 PHE HA 135 ILE HN 6.00 (# 3036:10 Unique) &rst ixpk= 3036, iat=2565,2137, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 100 GLU HN 103 ALA HN 6.00 (# 3037:10 Unique) &rst ixpk= 3037, iat=1614,1655, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 80 LEU HA 19 LEU HN 6.00 (# 3039:10 Unique) &rst ixpk= 3039, iat=1296, 269, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 17 MET HN 19 LEU HN 6.00 (# 3041:10 Unique) &rst ixpk= 3041, iat= 239, 269, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:3042 11 PHE HN 4.50 (# 3042:10 Single Ambig) &rst ixpk= 3042, iat= -1, 150, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 134,1796, &end # # 47 ALA HN 11 PHE HN 6.00 (# 3043:10 Unique) &rst ixpk= 3043, iat= 744, 150, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 113 ILE HN 112 ILE HN 4.50 (# 3044:10 Unique) &rst ixpk= 3044, iat=1815,1796, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 61 SER HN 103 ALA HN 6.00 (# 3048:10 Unique) &rst ixpk= 3048, iat= 967,1655, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 105 PRO HD+ 103 ALA HN 6.00 (# 3049:10 Unique) &rst ixpk= 3049, iat= -1,1655, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1690,1691, &end # # 169 PHE HZ 19 LEU HN 6.00 (# 3050:10 Unique) &rst ixpk= 3050, iat=2697, 269, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 162 PHE HB- 135 ILE HN 6.00 (# 3051:10 Unique) &rst ixpk= 3051, iat= -1,2137, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2567,2568, &end # # 109 LYS QE 110 VAL HN 6.00 (# 3052:10 Unique) &rst ixpk= 3052, iat= -1,1761, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1752,1753, &end # # 142 PHE HE 148 GLN HN 6.00 (# 3054:10 Unique) &rst ixpk= 3054, iat= -1,2346, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2257,2261, &end # # 43 TYR HD 43 TYR HN 3.50 (# 3056:10 Unique) &rst ixpk= 3056, iat= -1, 676, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 684, 693, &end # # 72 LEU MDY 62 ASP HN 4.50 (# 3057:10 Unique) &rst ixpk= 3057, iat= -1, 978, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1152,1153,1154,1156,1157,1158, &end # # 56 THR HA 48 VAL HN 6.00 (# 3058:10 Unique) &rst ixpk= 3058, iat= 888, 754, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:3059 48 VAL HN 6.00 (# 3059:10 Single Ambig) &rst ixpk= 3059, iat= -1, 754, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 772, 736, &end # # 88 ALA MB 55 LYS HN 6.00 (# 3060:10 Unique) &rst ixpk= 3060, iat= -1, 864, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1424,1425,1426, &end # # 0 AMB 10-2:3062 50 PHE HN 6.00 (# 3062:10 Single Ambig) &rst ixpk= 3062, iat= -1, 787, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 869, 177, &end # # 49 GLN HA 55 LYS HN 6.00 (# 3063:10 Unique) &rst ixpk= 3063, iat= 772, 864, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 46 ALA HN 10 VAL HN 6.00 (# 3065:10 Unique) &rst ixpk= 3065, iat= 734, 134, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 122 SER QB 121 ASP HN 6.00 (# 3068:10 Unique) &rst ixpk= 3068, iat= -1,1925, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1941,1942, &end # # 122 SER HA 121 ASP HN 6.00 (# 3069:10 Unique) &rst ixpk= 3069, iat=1939,1925, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 85 THR HG1 121 ASP HN 6.00 (# 3073:10 Unique) &rst ixpk= 3073, iat=1389,1925, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 12 LEU MDX 13 PHE HN 6.00 (# 3076:10 Unique) &rst ixpk= 3076, iat= -1, 189, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1= 179, 180, 181, 183, 184, 185, &end # # 10 VAL MG1 13 PHE HN 6.00 (# 3077:10 Unique) &rst ixpk= 3077, iat= -1, 189, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1= 140, 141, 142, &end # # 0 AMB 10-2:3078 13 PHE HN 6.00 (# 3078:10 Single Ambig) &rst ixpk= 3078, iat= -1, 189, r1= 0.00, r2= 1.80, r3= 7.85, r4= 8.60, igr1= 488, 489, 490, 774, 775, &end # # 49 GLN QG 13 PHE HN 6.00 (# 3079:10 Unique) &rst ixpk= 3079, iat= -1, 189, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 777, 778, &end # # 11 PHE HD 13 PHE HN 6.00 (# 3081:10 Unique) &rst ixpk= 3081, iat= -1, 189, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 158, 166, &end # # 0 AMB 10-2:3082 119 ALA HN 6.00 (# 3082:10 Single Ambig) &rst ixpk= 3082, iat= -1,1901, r1= 0.00, r2= 1.80, r3= 8.65, r4= 9.40, igr1=2401,2402,2403,2405,2406,2407,1385,1386,1387, &end # # 58 PHE HD 59 ASP HN 4.50 (# 3083:10 Unique) &rst ixpk= 3083, iat= -1, 935, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 923, 931, &end # # 0 AMB 10-2:3084 59 ASP HN 4.50 (# 3084:10 Single Ambig) &rst ixpk= 3084, iat= -1, 935, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1= 736, 971, 972, 994, 995, &end # # 0 AMB 10-2:3085 119 ALA HN 6.00 (# 3085:10 Single Ambig) &rst ixpk= 3085, iat= -1,1901, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1355,2394, &end # # 0 AMB 10-2:3086 138 ILE HN 6.00 (# 3086:10 Single Ambig) &rst ixpk= 3086, iat= -1,2182, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2695,2699,2697, &end # # 122 SER HN 86 PHE HN 6.00 (# 3089:10 Unique) &rst ixpk= 3089, iat=1937,1393, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 122 SER HA 86 PHE HN 6.00 (# 3090:10 Unique) &rst ixpk= 3090, iat=1939,1393, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 36 LYS HE+ 71 ALA HN 6.00 (# 3091:10 Unique) &rst ixpk= 3091, iat= -1,1133, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 576, 577, &end # # 72 LEU MDY 71 ALA HN 6.00 (# 3092:10 Unique) &rst ixpk= 3092, iat= -1,1133, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1152,1153,1154,1156,1157,1158, &end # # 108 THR HA 107 ALA HN 6.00 (# 3095:10 Unique) &rst ixpk= 3095, iat=1727,1715, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 113 ILE MD1 155 ALA HN 6.00 (# 3096:10 Unique) &rst ixpk= 3096, iat= -1,2470, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1828,1829,1830, &end # # 0 AMB 10-2:3097 0 AMB 10-1:3097 4.50 (# 3097:10 Double Ambig) &rst ixpk= 3097, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.84, r4= 8.59, igr1=2150,2151,2152,1171,1172,1173,1175,1176,1177,1188, 1189,2531,2532,2533, igr2=2470,1220, &end # # 83 THR HN 82 LEU HN 4.50 (# 3099:10 Unique) &rst ixpk= 3099, iat=1351,1332, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:3101 167 ASP HN 6.00 (# 3101:10 Single Ambig) &rst ixpk= 3101, iat= -1,2659, r1= 0.00, r2= 1.80, r3= 8.65, r4= 9.40, igr1=2649,2650,2651,2653,2654,2655,2627,2628,2629, &end # # 0 AMB 10-2:3102 167 ASP HN 6.00 (# 3102:10 Single Ambig) &rst ixpk= 3102, iat= -1,2659, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2647,2644,2645, &end # # 100 GLU HN 98 ARG HN 6.00 (# 3103:10 Unique) &rst ixpk= 3103, iat=1614,1575, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 99 GLU HN 98 ARG HN 6.00 (# 3104:10 Unique) &rst ixpk= 3104, iat=1599,1575, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 80 LEU MDX 81 LEU HN 6.00 (# 3105:10 Unique) &rst ixpk= 3105, iat= -1,1313, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1303,1304,1305,1307,1308,1309, &end # # 101 LEU MDY 98 ARG HN 4.50 (# 3106:10 Unique) &rst ixpk= 3106, iat= -1,1575, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1638,1639,1640,1642,1643,1644, &end # # 96 VAL MG1 98 ARG HN 6.00 (# 3107:10 Unique) &rst ixpk= 3107, iat= -1,1575, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1545,1546,1547, &end # # 0 AMB 10-2:3108 172 LEU HN 6.00 (# 3108:10 Single Ambig) &rst ixpk= 3108, iat= -1,2742, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2689, 459, 460, &end # # 180 GLN HA 184 TYR HN 6.00 (# 3109:10 Unique) &rst ixpk= 3109, iat=2884,2962, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 159 ALA MB 163 VAL HN 4.50 (# 3111:10 Unique) &rst ixpk= 3111, iat= -1,2583, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2531,2532,2533, &end # # 65 LYS HA 65 LYS HN 3.50 (# 3113:10 Preassigned) &rst ixpk= 3113, iat=1029,1027, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 26 LYS HA 26 LYS HN 3.50 (# 3115:10 Unique) &rst ixpk= 3115, iat= 385, 383, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 130 ASP HB+ 129 LYS HN 6.00 (# 3116:10 Unique) &rst ixpk= 3116, iat= -1,2020, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2046,2047, &end # # 0 AMB 10-2:3118 28 LEU HN 4.50 (# 3118:10 Single Ambig) &rst ixpk= 3118, iat= -1, 424, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 385, 445, &end # # 0 AMB 10-2:3119 28 LEU HN 4.50 (# 3119:10 Single Ambig) &rst ixpk= 3119, iat= -1, 424, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 385, 445, &end # # 24 PHE HA 28 LEU HN 4.50 (# 3120:10 Unique) &rst ixpk= 3120, iat= 348, 424, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 79 MET HN 81 LEU HN 6.00 (# 3121:10 Unique) &rst ixpk= 3121, iat=1275,1313, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 53 SER HN 81 LEU HN 6.00 (# 3122:10 Unique) &rst ixpk= 3122, iat= 832,1313, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 80 LEU HA 81 LEU HN 3.50 (# 3123:10 Unique) &rst ixpk= 3123, iat=1296,1313, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 79 MET HG+ 81 LEU HN 6.00 (# 3124:10 Unique) &rst ixpk= 3124, iat= -1,1313, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1282,1283, &end # # 65 LYS HB+ 63 TYR HN 6.00 (# 3126:10 Unique) &rst ixpk= 3126, iat= -1, 990, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1031,1032, &end # # 74 LYS QE 74 LYS HN 6.00 (# 3128:10 Unique) &rst ixpk= 3128, iat= -1,1181, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1194,1195, &end # # 75 HIS HB- 74 LYS HN 6.00 (# 3129:10 Unique) &rst ixpk= 3129, iat= -1,1181, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1207,1208, &end # # 0 AMB 10-2:3130 172 LEU HN 4.50 (# 3130:10 Single Ambig) &rst ixpk= 3130, iat= -1,2742, r1= 0.00, r2= 1.80, r3= 6.22, r4= 6.97, igr1= 387, 388,2765,2766,2730,2731,2799, &end # # 180 GLN HA 179 LEU HN 6.00 (# 3131:10 Unique) &rst ixpk= 3131, iat=2884,2863, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 187 GLU HN 184 TYR HN 6.00 (# 3132:10 Unique) &rst ixpk= 3132, iat=3018,2962, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 110 VAL MG2 108 THR HN 6.00 (# 3133:10 Unique) &rst ixpk= 3133, iat= -1,1725, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1771,1772,1773, &end # # 89 ILE MG2 127 ALA HN 6.00 (# 3135:10 Unique) &rst ixpk= 3135, iat= -1,2000, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1436,1437,1438, &end # # 86 PHE HN 89 ILE HN 6.00 (# 3138:10 Unique) &rst ixpk= 3138, iat=1393,1430, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 116 ASP HB3 141 HIS HN 6.00 (# 3140:10 Unique) &rst ixpk= 3140, iat=1872,2230, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 142 PHE HB3 141 HIS HN 6.00 (# 3141:10 Unique) &rst ixpk= 3141, iat=2252,2230, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:3142 141 HIS HN 6.00 (# 3142:10 Single Ambig) &rst ixpk= 3142, iat= -1,2230, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2249,2342, &end # # 0 AMB 10-2:3143 141 HIS HN 6.00 (# 3143:10 Single Ambig) &rst ixpk= 3143, iat= -1,2230, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2257,2261,2259, &end # # 141 HIS HD2 141 HIS HN 4.50 (# 3144:10 Unique) &rst ixpk= 3144, iat=2243,2230, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 141 HIS HB- 140 LYS HN 6.00 (# 3146:10 Unique) &rst ixpk= 3146, iat= -1,2208, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2234,2235, &end # # 138 ILE HA 140 LYS HN 6.00 (# 3149:10 Unique) &rst ixpk= 3149, iat=2184,2208, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:3150 36 LYS HN 6.00 (# 3150:10 Single Ambig) &rst ixpk= 3150, iat= -1, 563, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 726, 162, &end # # 35 MET HG- 36 LYS HN 6.00 (# 3151:10 Unique) &rst ixpk= 3151, iat= -1, 563, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 551, 552, &end # # 34 VAL MG1 36 LYS HN 6.00 (# 3152:10 Unique) &rst ixpk= 3152, iat= -1, 563, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1= 534, 535, 536, &end # # 170 GLU HA 169 PHE HN 6.00 (# 3153:10 Unique) &rst ixpk= 3153, iat=2707,2685, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:3155 54 TYR HN 4.50 (# 3155:10 Single Ambig) &rst ixpk= 3155, iat= -1, 843, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 791,1422, &end # # 0 AMB 10-2:3157 101 LEU HN 6.00 (# 3157:10 Single Ambig) &rst ixpk= 3157, iat= -1,1629, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1585,1586,1657, &end # # 59 ASP HB- 101 LEU HN 6.00 (# 3158:10 Unique) &rst ixpk= 3158, iat= -1,1629, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 939, 940, &end # # 0 AMB 10-2:3159 34 VAL HN 6.00 (# 3159:10 Single Ambig) &rst ixpk= 3159, iat= -1, 528, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1= 501, 502, 482, 483, &end # # 51 SER HA 53 SER HN 4.50 (# 3160:10 Unique) &rst ixpk= 3160, iat= 809, 832, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 52 THR HA 53 SER HN 4.50 (# 3161:10 Unique) &rst ixpk= 3161, iat= 820, 832, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 96 VAL MG2 96 VAL HN 3.50 (# 3162:10 Unique) &rst ixpk= 3162, iat= -1,1539, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1549,1550,1551, &end # # 92 VAL HB 96 VAL HN 6.00 (# 3163:10 Unique) &rst ixpk= 3163, iat=1488,1539, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 97 PHE HA 96 VAL HN 6.00 (# 3165:10 Unique) &rst ixpk= 3165, iat=1557,1539, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 95 GLU HA 96 VAL HN 4.50 (# 3166:10 Unique) &rst ixpk= 3166, iat=1526,1539, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 120 THR HN 83 THR HN 6.00 (# 3167:10 Unique) &rst ixpk= 3167, iat=1911,1351, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:3168 60 PHE HN 4.50 (# 3168:10 Single Ambig) &rst ixpk= 3168, iat= -1, 947, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 967, 978, &end # # 125 ILE HA 90 ASN HN 6.00 (# 3169:10 Unique) &rst ixpk= 3169, iat=1971,1449, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 10 VAL HN 46 ALA HN 6.00 (# 3170:10 Unique) &rst ixpk= 3170, iat= 134, 734, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 10 VAL HA 47 ALA HN 6.00 (# 3173:10 Unique) &rst ixpk= 3173, iat= 136, 744, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 68 ASP HA 67 LYS HN 6.00 (# 3175:10 Unique) &rst ixpk= 3175, iat=1097,1073, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 66 TRP HE3 67 LYS HN 6.00 (# 3176:10 Unique) &rst ixpk= 3176, iat=1068,1073, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 9 LEU HB3 45 PHE HN 6.00 (# 3178:10 Unique) &rst ixpk= 3178, iat= 120, 714, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:3181 64 VAL HN 6.00 (# 3181:10 Single Ambig) &rst ixpk= 3181, iat= -1,1011, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 983,1053, &end # # 45 PHE HD 44 GLN HN 6.00 (# 3184:10 Unique) &rst ixpk= 3184, iat= -1, 697, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 722, 730, &end # # 54 TYR HN 51 SER HN 6.00 (# 3186:10 Unique) &rst ixpk= 3186, iat= 843, 807, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 84 ASN HN 51 SER HN 6.00 (# 3188:10 Unique) &rst ixpk= 3188, iat=1365, 807, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:3190 51 SER HN 6.00 (# 3190:10 Single Ambig) &rst ixpk= 3190, iat= -1, 807, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1317, 868, &end # # 172 LEU HG 173 LYS HN 4.50 (# 3191:10 Unique) &rst ixpk= 3191, iat=2749,2761, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 180 GLN QG 181 LYS HN 4.50 (# 3192:10 Unique) &rst ixpk= 3192, iat= -1,2899, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2889,2890, &end # # 159 ALA MB 162 PHE HN 4.50 (# 3193:10 Unique) &rst ixpk= 3193, iat= -1,2563, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2531,2532,2533, &end # # 0 AMB 10-2:3194 44 GLN HN 3.50 (# 3194:10 Single Ambig) &rst ixpk= 3194, iat= -1, 697, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 701, 702, 701, 702, 704, 705, &end # # 46 ALA HN 45 PHE HN 4.50 (# 3195:10 Unique) &rst ixpk= 3195, iat= 734, 714, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 37 LYS HN 39 SER HN 4.50 (# 3196:10 Unique) &rst ixpk= 3196, iat= 585, 626, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:3198 39 SER HN 6.00 (# 3198:10 Single Ambig) &rst ixpk= 3198, iat= -1, 626, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1= 641, 642, 680, &end # # 40 ASN HA 39 SER HN 6.00 (# 3199:10 Unique) &rst ixpk= 3199, iat= 639, 626, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 30 PHE QB 173 LYS HN 6.00 (# 3200:10 Unique) &rst ixpk= 3200, iat= -1,2761, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 459, 460, &end # # 152 HIS HB2 154 PHE HN 6.00 (# 3207:10 Unique) &rst ixpk= 3207, iat=2415,2450, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 151 LEU HB2 154 PHE HN 6.00 (# 3208:10 Unique) &rst ixpk= 3208, iat=2396,2450, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 144 THR HN 147 SER HN 4.50 (# 3209:10 Unique) &rst ixpk= 3209, iat=2284,2335, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 142 PHE HD 147 SER HN 6.00 (# 3210:10 Unique) &rst ixpk= 3210, iat= -1,2335, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2255,2263, &end # # 67 LYS HD- 66 TRP HN 6.00 (# 3212:10 Unique) &rst ixpk= 3212, iat= -1,1049, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1083,1084, &end # # 184 TYR HA 188 GLY HN 6.00 (# 3214:10 Unique) &rst ixpk= 3214, iat=2964,3033, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 185 VAL HA 188 GLY HN 6.00 (# 3216:10 Unique) &rst ixpk= 3216, iat=2985,3033, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 187 GLU HA 188 GLY HN 3.50 (# 3217:10 Unique) &rst ixpk= 3217, iat=3020,3033, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 171 LYS HA 171 LYS HN 3.50 (# 3218:10 Unique) &rst ixpk= 3218, iat=2722,2720, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 146 GLU HN 149 GLU HN 6.00 (# 3223:10 Unique) &rst ixpk= 3223, iat=2320,2363, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 170 GLU HN 171 LYS HN 4.50 (# 3227:10 Unique) &rst ixpk= 3227, iat=2705,2720, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:3230 25 GLN HE2+ 6.00 (# 3230:10 Single Ambig) &rst ixpk= 3230, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.49, r4= 9.24, igr1= 370, 371, 370, 371, igr2= 378, 379, &end # # 33 ASP HA 35 MET HN 6.00 (# 3233:10 Unique) &rst ixpk= 3233, iat= 518, 544, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:3234 35 MET HN 4.50 (# 3234:10 Single Ambig) &rst ixpk= 3234, iat= -1, 544, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 162, 160, 164, &end # # 0 AMB 10-2:3235 35 MET HN 4.50 (# 3235:10 Single Ambig) &rst ixpk= 3235, iat= -1, 544, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 162, 160, 164, &end # # 0 AMB 10-2:3236 125 ILE HN 4.50 (# 3236:10 Single Ambig) &rst ixpk= 3236, iat= -1,1969, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=1979,1980,1975,1976,1977, &end # # 124 ASN HB- 125 ILE HN 6.00 (# 3237:10 Unique) &rst ixpk= 3237, iat= -1,1969, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1959,1960, &end # # 103 ALA HA 61 SER HN 6.00 (# 3238:10 Unique) &rst ixpk= 3238, iat=1657, 967, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:3240 20 GLN HE2- 6.00 (# 3240:10 Single Ambig) &rst ixpk= 3240, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.08, r4= 9.83, igr1= 243, 244, 243, 244, 338, 339, igr2= 300, 301, &end # # 0 AMB 10-2:3242 42 SER HN 4.50 (# 3242:10 Single Ambig) &rst ixpk= 3242, iat= -1, 665, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 684, 693, 646, 647, &end # # 46 ALA MB 61 SER HN 6.00 (# 3244:10 Unique) &rst ixpk= 3244, iat= -1, 967, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1= 738, 739, 740, &end # # 72 LEU MDX 73 LEU HN 6.00 (# 3245:10 Unique) &rst ixpk= 3245, iat= -1,1162, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1152,1153,1154,1156,1157,1158, &end # # 70 ASP HB- 73 LEU HN 6.00 (# 3246:10 Unique) &rst ixpk= 3246, iat= -1,1162, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1125,1126, &end # # 0 AMB 10-2:3247 73 LEU HN 6.00 (# 3247:10 Single Ambig) &rst ixpk= 3247, iat= -1,1162, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1114, 905, &end # # 0 AMB 10-2:3251 61 SER HN 6.00 (# 3251:10 Single Ambig) &rst ixpk= 3251, iat= -1, 967, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1655,1027, &end # # 142 PHE HD 137 GLY HN 6.00 (# 3253:10 Unique) &rst ixpk= 3253, iat= -1,2175, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2255,2263, &end # # 81 LEU MDY 80 LEU HN 6.00 (# 3255:10 Unique) &rst ixpk= 3255, iat= -1,1294, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1322,1323,1324,1326,1327,1328, &end # # 24 PHE HE 80 LEU HN 6.00 (# 3256:10 Unique) &rst ixpk= 3256, iat= -1,1294, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 356, 360, &end # # 17 MET HN 80 LEU HN 4.50 (# 3257:10 Unique) &rst ixpk= 3257, iat= 239,1294, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 51 SER HB- 80 LEU HN 6.00 (# 3258:10 Unique) &rst ixpk= 3258, iat= -1,1294, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 811, 812, &end # # 79 MET HG+ 80 LEU HN 6.00 (# 3259:10 Unique) &rst ixpk= 3259, iat= -1,1294, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1282,1283, &end # # 80 LEU HA 80 LEU HN 3.50 (# 3260:10 Preassigned) &rst ixpk= 3260, iat=1296,1294, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:3261 80 LEU HN 3.50 (# 3261:10 Single Ambig) &rst ixpk= 3261, iat= -1,1294, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1298,1299,1320, &end # # 176 PHE HD 177 THR HN 4.50 (# 3262:10 Unique) &rst ixpk= 3262, iat= -1,2834, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2822,2830, &end # # 177 THR MG2 177 THR HN 4.50 (# 3264:10 Unique) &rst ixpk= 3264, iat= -1,2834, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2840,2841,2842, &end # # 151 LEU HN 150 THR HN 3.50 (# 3265:10 Unique) &rst ixpk= 3265, iat=2392,2378, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 88 ALA HA 87 GLY HN 6.00 (# 3267:10 Unique) &rst ixpk= 3267, iat=1422,1413, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 90 ASN QB 87 GLY HN 6.00 (# 3268:10 Unique) &rst ixpk= 3268, iat= -1,1413, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1453,1454, &end # # 47 ALA HA 58 PHE HN 6.00 (# 3269:10 Unique) &rst ixpk= 3269, iat= 746, 915, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 59 ASP HB+ 58 PHE HN 6.00 (# 3270:10 Unique) &rst ixpk= 3270, iat= -1, 915, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 939, 940, &end # # 19 LEU MDY 15 GLY HN 4.50 (# 3271:10 Unique) &rst ixpk= 3271, iat= -1, 221, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 278, 279, 280, 282, 283, 284, &end # # 0 AMB 10-2:3272 139 GLY HN 4.50 (# 3272:10 Single Ambig) &rst ixpk= 3272, iat= -1,2201, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2218,2219,2212,2213, &end # # 0 AMB 10-2:3273 139 GLY HN 6.00 (# 3273:10 Single Ambig) &rst ixpk= 3273, iat= -1,2201, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1=2663,2664,2663,2664, &end # # 19 LEU HB- 18 SER HN 6.00 (# 3274:10 Unique) &rst ixpk= 3274, iat= -1, 258, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 273, 274, &end # # 0 AMB 10-2:3276 122 SER HN 6.00 (# 3276:10 Single Ambig) &rst ixpk= 3276, iat= -1,1937, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1379,1955, &end # # 86 PHE HN 122 SER HN 6.00 (# 3277:10 Unique) &rst ixpk= 3277, iat=1393,1937, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 119 ALA MB 122 SER HN 4.50 (# 3279:10 Unique) &rst ixpk= 3279, iat= -1,1937, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1905,1906,1907, &end # # 0 AMB 10-2:3280 57 GLU HN 6.00 (# 3280:10 Single Ambig) &rst ixpk= 3280, iat= -1, 900, r1= 0.00, r2= 1.80, r3= 7.85, r4= 8.60, igr1= 199, 203, 923, 931, 201, &end # # 142 PHE HB3 144 THR HN 6.00 (# 3281:10 Unique) &rst ixpk= 3281, iat=2252,2284, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:3282 168 THR HN 4.50 (# 3282:10 Single Ambig) &rst ixpk= 3282, iat= -1,2671, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2661,2203,2204, &end # # 44 GLN HE2- 8 ASP HN 6.00 (# 3283:10 Unique) &rst ixpk= 3283, iat= -1, 103, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 709, 710, &end # # 107 ALA HA 8 ASP HN 4.50 (# 3284:10 Unique) &rst ixpk= 3284, iat=1717, 103, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:3285 8 ASP HN 6.00 (# 3285:10 Single Ambig) &rst ixpk= 3285, iat= -1, 103, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1746,1747, 122, &end # # 180 GLN HN 181 LYS HN 3.50 (# 3287:10 Preassigned) &rst ixpk= 3287, iat=2882,2899, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:3289 185 VAL HN 3.50 (# 3289:10 Single Ambig) &rst ixpk= 3289, iat= -1,2983, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2999,2962, &end # # 182 LYS HA 185 VAL HN 6.00 (# 3290:10 Unique) &rst ixpk= 3290, iat=2923,2983, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:3291 185 VAL HN 3.50 (# 3291:10 Single Ambig) &rst ixpk= 3291, iat= -1,2983, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2985,2945, &end # # 187 GLU HN 185 VAL HN 6.00 (# 3292:10 Unique) &rst ixpk= 3292, iat=3018,2983, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 185 VAL HB 185 VAL HN 3.50 (# 3293:10 Preassigned) &rst ixpk= 3293, iat=2987,2983, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 10-2:3297 65 LYS HN 6.00 (# 3297:10 Single Ambig) &rst ixpk= 3297, iat= -1,1027, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 978, 967, &end # # 0 AMB 10-2:3301 163 VAL HN 4.50 (# 3301:10 Single Ambig) &rst ixpk= 3301, iat= -1,2583, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=2552,2603,2604,2603,2604, &end # # 51 SER HG 80 LEU HN 6.00 (# 3304:10 Unique) &rst ixpk= 3304, iat= 814,1294, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 125 ILE MG2 123 GLY HN 6.00 (# 3311:10 Unique) &rst ixpk= 3311, iat= -1,1948, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=1975,1976,1977, &end # # 156 SER HG 132 ILE HN 6.00 (# 3312:10 Unique) &rst ixpk= 3312, iat=2487,2073, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:3314 77 LYS HN 4.50 (# 3314:10 Single Ambig) &rst ixpk= 3314, iat= -1,1236, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1216, 358, 201, &end # # 97 PHE HE 111 LEU HN 6.00 (# 3316:10 Unique) &rst ixpk= 3316, iat= -1,1777, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1565,1569, &end # # 97 PHE HZ 111 LEU HN 6.00 (# 3317:10 Unique) &rst ixpk= 3317, iat=1567,1777, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:3320 14 ASP HN 6.00 (# 3320:10 Single Ambig) &rst ixpk= 3320, iat= -1, 209, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1859,1860,1861,1357,1358,1359, &end # # 139 GLY HA- 166 LEU HN 6.00 (# 3321:10 Unique) &rst ixpk= 3321, iat= -1,2640, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2203,2204, &end # # 0 AMB 10-2:3322 166 LEU HN 6.00 (# 3322:10 Single Ambig) &rst ixpk= 3322, iat= -1,2640, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2203,2204,2661, &end # # 0 AMB 10-2:3323 94 THR HN 6.00 (# 3323:10 Single Ambig) &rst ixpk= 3323, iat= -1,1510, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1526,2012, &end # # 63 TYR HN 61 SER HN 4.50 (# 3325:10 Unique) &rst ixpk= 3325, iat= 990, 967, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 80 LEU MDX 78 HIS HN 6.00 (# 3326:10 Unique) &rst ixpk= 3326, iat= -1,1258, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1303,1304,1305,1307,1308,1309, &end # # 151 LEU MDX 136 ILE HN 6.00 (# 3327:10 Unique) &rst ixpk= 3327, iat= -1,2156, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=2401,2402,2403,2405,2406,2407, &end # # 112 ILE HA 134 TYR HN 4.50 (# 3328:10 Unique) &rst ixpk= 3328, iat=1798,2116, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 166 LEU HN 138 ILE HN 6.00 (# 3329:10 Unique) &rst ixpk= 3329, iat=2640,2182, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 167 ASP HA 167 ASP HN 6.00 (# 3330:10 Unique) &rst ixpk= 3330, iat=2661,2659, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 102 GLY HN 100 GLU HN 6.00 (# 3331:10 Unique) &rst ixpk= 3331, iat=1648,1614, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:3336 108 THR HN 6.00 (# 3336:10 Single Ambig) &rst ixpk= 3336, iat= -1,1725, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1= 87, 709, 710, &end # # 6 ASN HD2+ 108 THR HN 6.00 (# 3337:10 Unique) &rst ixpk= 3337, iat= -1,1725, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 82, 83, &end # # 160 SER QB 161 GLU HN 4.50 (# 3338:10 Unique) &rst ixpk= 3338, iat= -1,2548, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2541,2542, &end # # 134 TYR HA 156 SER HN 6.00 (# 3339:10 Unique) &rst ixpk= 3339, iat=2118,2480, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 176 PHE HE 34 VAL HN 4.50 (# 3340:10 Unique) &rst ixpk= 3340, iat= -1, 528, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2824,2828, &end # # 125 ILE HA 129 LYS HN 6.00 (# 3343:10 Unique) &rst ixpk= 3343, iat=1971,2020, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 25 GLN HG- 29 ASP HN 6.00 (# 3344:10 Unique) &rst ixpk= 3344, iat= -1, 443, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 373, 374, &end # # 0 AMB 10-2:3349 47 ALA HN 6.00 (# 3349:10 Single Ambig) &rst ixpk= 3349, iat= -1, 744, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1= 140, 141, 142,1148, &end # # 0 AMB 10-2:3350 68 ASP HN 4.50 (# 3350:10 Single Ambig) &rst ixpk= 3350, iat= -1,1095, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1108,1109,1108,1109, &end # # 138 ILE MG2 171 LYS HN 6.00 (# 3352:10 Unique) &rst ixpk= 3352, iat= -1,2720, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2188,2189,2190, &end # # 169 PHE HA 171 LYS HN 4.50 (# 3353:10 Unique) &rst ixpk= 3353, iat=2687,2720, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 172 LEU HA 171 LYS HN 6.00 (# 3354:10 Unique) &rst ixpk= 3354, iat=2744,2720, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:3357 35 MET HN 4.50 (# 3357:10 Single Ambig) &rst ixpk= 3357, iat= -1, 544, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 516, 585, &end # # 59 ASP HN 61 SER HN 6.00 (# 3360:10 Unique) &rst ixpk= 3360, iat= 935, 967, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 115 THR HN 117 GLY HN 6.00 (# 3361:10 Unique) &rst ixpk= 3361, iat=1853,1879, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 4 LYS QG 5 GLY HN 6.00 (# 3365:10 Unique) &rst ixpk= 3365, iat= -1, 66, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 51, 52, &end # # 133 ARG HN 133 ARG HE 6.00 (# 3369:10 Preassigned) &rst ixpk= 3369, iat=2092,2105, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 132 ILE HA 133 ARG HE 6.00 (# 3370:10 Unique) &rst ixpk= 3370, iat=2075,2105, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 155 ALA HA 133 ARG HE 6.00 (# 3371:10 Unique) &rst ixpk= 3371, iat=2472,2105, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 155 ALA MB 162 PHE HN 6.00 (# 3372:10 Unique) &rst ixpk= 3372, iat= -1,2563, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2474,2475,2476, &end # # 0 AMB 10-2:3373 162 PHE HN 4.50 (# 3373:10 Single Ambig) &rst ixpk= 3373, iat= -1,2563, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2555,2556,2587, &end # # 161 GLU HB2 162 PHE HN 4.50 (# 3374:10 Unique) &rst ixpk= 3374, iat=2552,2563, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 175 LEU MDY 176 PHE HN 6.00 (# 3376:10 Unique) &rst ixpk= 3376, iat= -1,2814, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=2804,2805,2806,2808,2809,2810, &end # # 174 ASP HA 176 PHE HN 6.00 (# 3377:10 Unique) &rst ixpk= 3377, iat=2785,2814, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 176 PHE HN 174 ASP HN 6.00 (# 3378:10 Unique) &rst ixpk= 3378, iat=2814,2783, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 138 ILE MG2 172 LEU HN 6.00 (# 3380:10 Unique) &rst ixpk= 3380, iat= -1,2742, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2188,2189,2190, &end # # 102 GLY HA+ 102 GLY HN 3.50 (# 3382:10 Unique) &rst ixpk= 3382, iat= -1,1648, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1650,1651, &end # # 136 ILE HN 135 ILE HN 4.50 (# 3383:10 Preassigned) &rst ixpk= 3383, iat=2156,2137, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 10-2:3384 30 PHE HN 4.50 (# 3384:10 Single Ambig) &rst ixpk= 3384, iat= -1, 455, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=2751,2752,2753,2755,2756,2757, 482, 483, &end # # 34 VAL HA 38 LEU HN 4.50 (# 3385:10 Unique) &rst ixpk= 3385, iat= 530, 607, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 140 LYS HN 143 GLN HN 6.00 (# 3386:10 Unique) &rst ixpk= 3386, iat=2208,2267, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:3389 118 GLU HN 3.50 (# 3389:10 Single Ambig) &rst ixpk= 3389, iat= -1,1886, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=2259,2257,2261, &end # # 29 ASP HN 32 LYS HN 6.00 (# 3390:10 Unique) &rst ixpk= 3390, iat= 443, 494, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 28 LEU MDX 25 GLN HE2+ 6.00 (# 3391:10 Unique) &rst ixpk= 3391, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.08, r4= 9.83, igr1= 433, 434, 435, 437, 438, 439, igr2= 378, 379, &end # # 0 AMB 10-2:3392 0 AMB 10-1:3392 6.00 (# 3392:10 Double Ambig) &rst ixpk= 3392, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.49, r4= 9.24, igr1=2234,2235,2454,2455, igr2=2267,2392, &end # # 98 ARG HN 103 ALA HN 4.50 (# 3394:10 Unique) &rst ixpk= 3394, iat=1575,1655, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 60 PHE HE 98 ARG HN 6.00 (# 3395:10 Unique) &rst ixpk= 3395, iat= -1,1575, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 957, 961, &end # # 51 SER HB- 51 SER HN 4.50 (# 3396:10 Unique) &rst ixpk= 3396, iat= -1, 807, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 811, 812, &end # # 133 ARG HE 156 SER HN 6.00 (# 3399:10 Unique) &rst ixpk= 3399, iat=2105,2480, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 175 LEU HA 178 GLU HN 3.50 (# 3401:10 Unique) &rst ixpk= 3401, iat=2797,2848, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 71 ALA HN 68 ASP HN 6.00 (# 3403:10 Unique) &rst ixpk= 3403, iat=1133,1095, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 31 MET HB- 28 LEU HN 6.00 (# 3404:10 Unique) &rst ixpk= 3404, iat= -1, 424, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 479, 480, &end # # 25 GLN HG- 26 LYS HN 4.50 (# 3406:10 Unique) &rst ixpk= 3406, iat= -1, 383, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 373, 374, &end # # 90 ASN QB 93 ALA HN 6.00 (# 3407:10 Unique) &rst ixpk= 3407, iat= -1,1500, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1453,1454, &end # # 91 TYR HD 55 LYS HN 6.00 (# 3412:10 Unique) &rst ixpk= 3412, iat= -1, 864, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1471,1480, &end # # 37 LYS QG 36 LYS HN 6.00 (# 3413:10 Unique) &rst ixpk= 3413, iat= -1, 563, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 592, 593, &end # # 135 ILE MG2 152 HIS HN 6.00 (# 3414:10 Unique) &rst ixpk= 3414, iat= -1,2411, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1=2143,2144,2145, &end # # 149 GLU HG- 152 HIS HN 6.00 (# 3415:10 Unique) &rst ixpk= 3415, iat= -1,2411, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2370,2371, &end # # 0 AMB 10-2:3417 173 LYS HN 6.00 (# 3417:10 Single Ambig) &rst ixpk= 3417, iat= -1,2761, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=2787,2690, &end # # 0 AMB 10-2:3418 72 LEU HN 6.00 (# 3418:10 Single Ambig) &rst ixpk= 3418, iat= -1,1143, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1=1185,1186,1111,1112, &end # # 0 AMB 10-2:3419 150 THR HN 6.00 (# 3419:10 Single Ambig) &rst ixpk= 3419, iat= -1,2378, r1= 0.00, r2= 1.80, r3= 7.85, r4= 8.60, igr1=1893,1894,2353,2354,1891, &end # # 168 THR HN 139 GLY HN 6.00 (# 3420:10 Unique) &rst ixpk= 3420, iat=2671,2201, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 84 ASN HN 85 THR HN 4.50 (# 3421:10 Unique) &rst ixpk= 3421, iat=1365,1379, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 166 LEU MDX 173 LYS HN 6.00 (# 3422:10 Unique) &rst ixpk= 3422, iat= -1,2761, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=2649,2650,2651,2653,2654,2655, &end # # 0 AMB 10-2:3425 71 ALA HN 6.00 (# 3425:10 Single Ambig) &rst ixpk= 3425, iat= -1,1133, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1166,1115, &end # # 0 AMB 10-2:3426 71 ALA HN 6.00 (# 3426:10 Single Ambig) &rst ixpk= 3426, iat= -1,1133, r1= 0.00, r2= 1.80, r3= 7.56, r4= 8.31, igr1=1111,1112,1185,1186, &end # # 0 AMB 10-2:3427 0 AMB 10-1:3427 6.00 (# 3427:10 Double Ambig) &rst ixpk= 3427, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.49, r4= 9.24, igr1=2724,2725,2889,2890, igr2=2783,2921, &end # # 0 AMB 10-2:3428 16 SER HN 6.00 (# 3428:10 Single Ambig) &rst ixpk= 3428, iat= -1, 228, r1= 0.00, r2= 1.80, r3= 7.21, r4= 7.96, igr1= 258, 797, 801, &end # # 73 LEU HA 72 LEU HN 6.00 (# 3429:10 Unique) &rst ixpk= 3429, iat=1164,1143, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 68 ASP HA 72 LEU HN 6.00 (# 3430:10 Unique) &rst ixpk= 3430, iat=1097,1143, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 10-2:3433 142 PHE HN 6.00 (# 3433:10 Single Ambig) &rst ixpk= 3433, iat= -1,2247, r1= 0.00, r2= 1.80, r3= 8.09, r4= 8.84, igr1=1893,1894,2177,2178,2353,2354, &end # # 186 ILE HB 188 GLY HN 4.50 (# 3435:10 Unique) &rst ixpk= 3435, iat=3003,3033, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 161 GLU HA 163 VAL HN 6.00 (# 3436:10 Unique) &rst ixpk= 3436, iat=2550,2583, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 175 LEU HA 174 ASP HN 6.00 (# 3437:10 Unique) &rst ixpk= 3437, iat=2797,2783, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 108 THR HN 8 ASP HN 3.50 (# 1:30 Unique) &rst ixpk= 1, iat=1725, 103, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 110 VAL HN 8 ASP HN 4.50 (# 2:30 Unique) &rst ixpk= 2, iat=1761, 103, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 9 LEU HN 8 ASP HN 4.50 (# 3:30 Preassigned) &rst ixpk= 3, iat= 115, 103, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 111 LEU HN 132 ILE HN 4.50 (# 6:30 Preassigned) &rst ixpk= 6, iat=1777,2073, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 133 ARG HN 132 ILE HN 4.50 (# 7:30 Unique) &rst ixpk= 7, iat=2092,2073, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 80 LEU HN 79 MET HN 4.50 (# 13:30 Unique) &rst ixpk= 13, iat=1294,1275, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 112 ILE HN 111 LEU HN 4.50 (# 17:30 Unique) &rst ixpk= 17, iat=1796,1777, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 132 ILE HN 111 LEU HN 4.50 (# 19:30 Preassigned) &rst ixpk= 19, iat=2073,1777, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 66 TRP HN 66 TRP HE1 4.50 (# 21:30 Unique) &rst ixpk= 21, iat=1049,1059, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 79 MET HN 78 HIS HN 4.50 (# 24:30 Unique) &rst ixpk= 24, iat=1275,1258, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 114 ILE HN 12 LEU HN 4.50 (# 26:30 Unique) &rst ixpk= 26, iat=1834, 170, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 30-9:27 12 LEU HN 3.50 (# 27:30 Single Ambig) &rst ixpk= 27, iat= -1, 170, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1796, 150, &end # # 85 THR HN 84 ASN HN 4.50 (# 29:30 Unique) &rst ixpk= 29, iat=1379,1365, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 30-9:30 84 ASN HN 4.50 (# 30:30 Single Ambig) &rst ixpk= 30, iat= -1,1365, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1351, 832, &end # # 84 ASN QD2 84 ASN HN 4.50 (# 31:30 Unique) &rst ixpk= 31, iat= -1,1365, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1374,1375, &end # # 156 SER HN 133 ARG HN 4.50 (# 35:30 Unique) &rst ixpk= 35, iat=2480,2092, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 110 VAL HN 109 LYS HN 4.50 (# 37:30 Unique) &rst ixpk= 37, iat=1761,1739, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 108 THR HN 109 LYS HN 4.50 (# 38:30 Unique) &rst ixpk= 38, iat=1725,1739, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 30-9:41 49 GLN HN 3.50 (# 41:30 Single Ambig) &rst ixpk= 41, iat= -1, 770, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 864, 754, &end # # 57 GLU HN 49 GLN HN 4.50 (# 43:30 Preassigned) &rst ixpk= 43, iat= 900, 770, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 30-9:44 113 ILE HN 4.50 (# 44:30 Single Ambig) &rst ixpk= 44, iat= -1,1815, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2116,1796, &end # # 115 THR HN 136 ILE HN 4.50 (# 47:30 Unique) &rst ixpk= 47, iat=1853,2156, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 137 GLY HN 136 ILE HN 4.50 (# 49:30 Unique) &rst ixpk= 49, iat=2175,2156, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 12 LEU HN 114 ILE HN 4.50 (# 51:30 Preassigned) &rst ixpk= 51, iat= 170,1834, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 115 THR HN 114 ILE HN 4.50 (# 53:30 Unique) &rst ixpk= 53, iat=1853,1834, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 139 GLY HN 166 LEU HN 4.50 (# 55:30 Unique) &rst ixpk= 55, iat=2201,2640, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 137 GLY HN 166 LEU HN 4.50 (# 56:30 Unique) &rst ixpk= 56, iat=2175,2640, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 165 ILE HN 166 LEU HN 4.50 (# 57:30 Unique) &rst ixpk= 57, iat=2621,2640, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 44 GLN HN 9 LEU HN 3.50 (# 67:30 Unique) &rst ixpk= 67, iat= 697, 115, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 103 ALA HN 104 ARG HN 4.50 (# 70:30 Unique) &rst ixpk= 70, iat=1655,1665, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 117 GLY HN 116 ASP HN 3.50 (# 74:30 Unique) &rst ixpk= 74, iat=1879,1867, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 86 PHE HN 88 ALA HN 4.50 (# 78:30 Unique) &rst ixpk= 78, iat=1393,1420, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 89 ILE HN 88 ALA HN 3.50 (# 79:30 Unique) &rst ixpk= 79, iat=1430,1420, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 90 ASN HN 88 ALA HN 4.50 (# 80:30 Unique) &rst ixpk= 80, iat=1449,1420, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 84 ASN QD2 88 ALA HN 4.50 (# 81:30 Unique) &rst ixpk= 81, iat= -1,1420, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1374,1375, &end # # 87 GLY HN 88 ALA HN 3.50 (# 82:30 Unique) &rst ixpk= 82, iat=1413,1420, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 164 LYS HN 165 ILE HN 4.50 (# 83:30 Unique) &rst ixpk= 83, iat=2599,2621, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 166 LEU HN 165 ILE HN 4.50 (# 84:30 Unique) &rst ixpk= 84, iat=2640,2621, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 111 LEU HN 134 TYR HN 4.50 (# 86:30 Preassigned) &rst ixpk= 86, iat=1777,2116, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 30-9:87 134 TYR HN 4.50 (# 87:30 Single Ambig) &rst ixpk= 87, iat= -1,2116, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1815,2092, &end # # 104 ARG HN 103 ALA HN 4.50 (# 89:30 Preassigned) &rst ixpk= 89, iat=1665,1655, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 98 ARG HN 103 ALA HN 4.50 (# 91:30 Unique) &rst ixpk= 91, iat=1575,1655, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 101 LEU HN 103 ALA HN 3.50 (# 92:30 Unique) &rst ixpk= 92, iat=1629,1655, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 102 GLY HN 103 ALA HN 3.50 (# 93:30 Preassigned) &rst ixpk= 93, iat=1648,1655, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 12 LEU HN 11 PHE HN 6.00 (# 94:30 Preassigned) &rst ixpk= 94, iat= 170, 150, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 48 VAL HN 11 PHE HN 4.50 (# 96:30 Unique) &rst ixpk= 96, iat= 754, 150, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 46 ALA HN 11 PHE HN 3.50 (# 97:30 Unique) &rst ixpk= 97, iat= 734, 150, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 18 SER HN 19 LEU HN 3.50 (# 98:30 Unique) &rst ixpk= 98, iat= 258, 269, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 20 GLN HN 19 LEU HN 4.50 (# 99:30 Unique) &rst ixpk= 99, iat= 288, 269, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 30-9:101 19 LEU HN 4.50 (# 101:30 Single Ambig) &rst ixpk= 101, iat= -1, 269, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 228, 239, &end # # 63 TYR HN 62 ASP HN 3.50 (# 108:30 Unique) &rst ixpk= 108, iat= 990, 978, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 61 SER HN 62 ASP HN 3.50 (# 109:30 Unique) &rst ixpk= 109, iat= 967, 978, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 44 GLN HN 43 TYR HN 4.50 (# 111:30 Unique) &rst ixpk= 111, iat= 697, 676, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 42 SER HN 43 TYR HN 3.50 (# 112:30 Unique) &rst ixpk= 112, iat= 665, 676, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 109 LYS HN 110 VAL HN 4.50 (# 114:30 Unique) &rst ixpk= 114, iat=1739,1761, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 8 ASP HN 110 VAL HN 6.00 (# 115:30 Preassigned) &rst ixpk= 115, iat= 103,1761, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 10 VAL HN 112 ILE HN 3.50 (# 117:30 Unique) &rst ixpk= 117, iat= 134,1796, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 59 ASP HN 62 ASP HN 4.50 (# 119:30 Unique) &rst ixpk= 119, iat= 935, 978, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 30-9:125 10 VAL HN 3.50 (# 125:30 Single Ambig) &rst ixpk= 125, iat= -1, 134, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1796, 150, &end # # 11 PHE HN 48 VAL HN 4.50 (# 127:30 Unique) &rst ixpk= 127, iat= 150, 754, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 13 PHE HN 48 VAL HN 4.50 (# 129:30 Unique) &rst ixpk= 129, iat= 189, 754, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 47 ALA HN 48 VAL HN 4.50 (# 130:30 Unique) &rst ixpk= 130, iat= 744, 754, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 13 PHE HN 50 PHE HN 4.50 (# 132:30 Unique) &rst ixpk= 132, iat= 189, 787, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 30-9:133 50 PHE HN 4.50 (# 133:30 Single Ambig) &rst ixpk= 133, iat= -1, 787, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 807, 228, &end # # 15 GLY HN 50 PHE HN 4.50 (# 134:30 Unique) &rst ixpk= 134, iat= 221, 787, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 49 GLN HN 50 PHE HN 4.50 (# 135:30 Unique) &rst ixpk= 135, iat= 770, 787, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 85 THR HN 121 ASP HN 3.50 (# 137:30 Unique) &rst ixpk= 137, iat=1379,1925, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 120 THR HN 121 ASP HN 3.50 (# 138:30 Preassigned) &rst ixpk= 138, iat=1911,1925, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 122 SER HN 121 ASP HN 3.50 (# 139:30 Preassigned) &rst ixpk= 139, iat=1937,1925, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 188 GLY HN 187 GLU HN 3.50 (# 142:30 Unique) &rst ixpk= 142, iat=3033,3018, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 30-9:143 52 THR HN 4.50 (# 143:30 Single Ambig) &rst ixpk= 143, iat= -1, 818, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 807, 239, &end # # 53 SER HN 52 THR HN 3.50 (# 144:30 Unique) &rst ixpk= 144, iat= 832, 818, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 86 PHE HN 121 ASP HN 4.50 (# 146:30 Unique) &rst ixpk= 146, iat=1393,1925, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 30-9:147 13 PHE HN 4.50 (# 147:30 Single Ambig) &rst ixpk= 147, iat= -1, 189, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 209,1834, &end # # 48 VAL HN 13 PHE HN 3.50 (# 148:30 Unique) &rst ixpk= 148, iat= 754, 189, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 19 LEU HN 20 GLN HN 4.50 (# 150:30 Unique) &rst ixpk= 150, iat= 269, 288, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 23 GLU HN 20 GLN HN 4.50 (# 152:30 Unique) &rst ixpk= 152, iat= 331, 288, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 24 PHE HN 20 GLN HN 4.50 (# 153:30 Unique) &rst ixpk= 153, iat= 346, 288, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 20 GLN QE2 20 GLN HN 4.50 (# 154:30 Unique) &rst ixpk= 154, iat= -1, 288, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 300, 301, &end # # 85 THR HN 119 ALA HN 6.00 (# 156:30 Unique) &rst ixpk= 156, iat=1379,1901, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 118 GLU HN 119 ALA HN 4.50 (# 157:30 Unique) &rst ixpk= 157, iat=1886,1901, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 120 THR HN 119 ALA HN 4.50 (# 158:30 Unique) &rst ixpk= 158, iat=1911,1901, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 62 ASP HN 59 ASP HN 3.50 (# 159:30 Unique) &rst ixpk= 159, iat= 978, 935, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 58 PHE HN 59 ASP HN 4.50 (# 161:30 Unique) &rst ixpk= 161, iat= 915, 935, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 92 VAL HN 91 TYR HN 3.50 (# 163:30 Unique) &rst ixpk= 163, iat=1484,1463, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 89 ILE HN 91 TYR HN 4.50 (# 164:30 Unique) &rst ixpk= 164, iat=1430,1463, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 93 ALA HN 91 TYR HN 4.50 (# 165:30 Unique) &rst ixpk= 165, iat=1500,1463, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 90 ASN HN 91 TYR HN 3.50 (# 166:30 Unique) &rst ixpk= 166, iat=1449,1463, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 90 ASN QD2 91 TYR HN 4.50 (# 167:30 Unique) &rst ixpk= 167, iat= -1,1463, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1458,1459, &end # # 72 LEU HN 71 ALA HN 3.50 (# 169:30 Unique) &rst ixpk= 169, iat=1143,1133, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 70 ASP HN 71 ALA HN 2.70 (# 170:30 Unique) &rst ixpk= 170, iat=1121,1133, r1= 0.00, r2= 1.80, r3= 2.70, r4= 3.45, &end # # 115 THR HN 138 ILE HN 6.00 (# 173:30 Unique) &rst ixpk= 173, iat=1853,2182, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 137 GLY HN 138 ILE HN 4.50 (# 174:30 Unique) &rst ixpk= 174, iat=2175,2182, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 29 ASP HN 30 PHE HN 3.50 (# 180:30 Unique) &rst ixpk= 180, iat= 443, 455, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 31 MET HN 30 PHE HN 3.50 (# 181:30 Unique) &rst ixpk= 181, iat= 475, 455, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 88 ALA HN 86 PHE HN 4.50 (# 182:30 Preassigned) &rst ixpk= 182, iat=1420,1393, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 121 ASP HN 86 PHE HN 4.50 (# 183:30 Unique) &rst ixpk= 183, iat=1925,1393, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 85 THR HN 86 PHE HN 3.50 (# 185:30 Unique) &rst ixpk= 185, iat=1379,1393, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 90 ASN QD2 86 PHE HN 6.00 (# 186:30 Unique) &rst ixpk= 186, iat= -1,1393, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1=1458,1459, &end # # 87 GLY HN 86 PHE HN 3.50 (# 187:30 Unique) &rst ixpk= 187, iat=1413,1393, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 74 LYS HN 76 VAL HN 4.50 (# 189:30 Unique) &rst ixpk= 189, iat=1181,1220, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 153 LYS HN 155 ALA HN 4.50 (# 191:30 Unique) &rst ixpk= 191, iat=2428,2470, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 22 ASP HN 23 GLU HN 3.50 (# 192:30 Unique) &rst ixpk= 192, iat= 319, 331, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 24 PHE HN 23 GLU HN 3.50 (# 193:30 Unique) &rst ixpk= 193, iat= 346, 331, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 20 GLN HN 23 GLU HN 4.50 (# 195:30 Unique) &rst ixpk= 195, iat= 288, 331, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 132 ILE HN 131 ILE HN 4.50 (# 197:30 Unique) &rst ixpk= 197, iat=2073,2054, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 24 PHE HN 27 ILE HN 6.00 (# 200:30 Unique) &rst ixpk= 200, iat= 346, 405, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 6 ASN QD2 107 ALA HN 6.00 (# 202:30 Preassigned) &rst ixpk= 202, iat= -1,1715, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 82, 83, &end # # 106 ASP HN 107 ALA HN 2.70 (# 203:30 Unique) &rst ixpk= 203, iat=1703,1715, r1= 0.00, r2= 1.80, r3= 2.70, r4= 3.45, &end # # 108 THR HN 107 ALA HN 4.50 (# 204:30 Unique) &rst ixpk= 204, iat=1725,1715, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 156 SER HN 155 ALA HN 4.50 (# 207:30 Unique) &rst ixpk= 207, iat=2480,2470, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 151 LEU HN 155 ALA HN 6.00 (# 208:30 Unique) &rst ixpk= 208, iat=2392,2470, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 104 ARG HN 107 ALA HN 6.00 (# 209:30 Preassigned) &rst ixpk= 209, iat=1665,1715, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 0 AMB 30-9:213 98 ARG HN 3.50 (# 213:30 Single Ambig) &rst ixpk= 213, iat= -1,1575, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1555,1629, &end # # 80 LEU HN 81 LEU HN 4.50 (# 214:30 Unique) &rst ixpk= 214, iat=1294,1313, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 17 MET HN 81 LEU HN 3.50 (# 215:30 Unique) &rst ixpk= 215, iat= 239,1313, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 173 LYS HN 175 LEU HN 4.50 (# 216:30 Unique) &rst ixpk= 216, iat=2761,2795, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 174 ASP HN 175 LEU HN 3.50 (# 217:30 Unique) &rst ixpk= 217, iat=2783,2795, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 103 ALA HN 98 ARG HN 4.50 (# 220:30 Unique) &rst ixpk= 220, iat=1655,1575, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 73 LEU HN 74 LYS HN 3.50 (# 221:30 Unique) &rst ixpk= 221, iat=1162,1181, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 174 ASP HN 172 LEU HN 4.50 (# 224:30 Unique) &rst ixpk= 224, iat=2783,2742, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 173 LYS HN 172 LEU HN 3.50 (# 225:30 Unique) &rst ixpk= 225, iat=2761,2742, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 171 LYS HN 172 LEU HN 3.50 (# 226:30 Unique) &rst ixpk= 226, iat=2720,2742, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 91 TYR HN 92 VAL HN 3.50 (# 227:30 Unique) &rst ixpk= 227, iat=1463,1484, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 93 ALA HN 92 VAL HN 3.50 (# 229:30 Unique) &rst ixpk= 229, iat=1500,1484, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 30-9:230 92 VAL HN 4.50 (# 230:30 Single Ambig) &rst ixpk= 230, iat= -1,1484, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1449,1539,1524, &end # # 185 VAL HN 184 TYR HN 3.50 (# 232:30 Unique) &rst ixpk= 232, iat=2983,2962, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 183 ILE HN 184 TYR HN 3.50 (# 233:30 Unique) &rst ixpk= 233, iat=2943,2962, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 107 ALA HN 108 THR HN 4.50 (# 234:30 Unique) &rst ixpk= 234, iat=1715,1725, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 177 THR HN 178 GLU HN 3.50 (# 236:30 Preassigned) &rst ixpk= 236, iat=2834,2848, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 180 GLN HN 179 LEU HN 3.50 (# 239:30 Unique) &rst ixpk= 239, iat=2882,2863, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 62 ASP HN 63 TYR HN 3.50 (# 240:30 Unique) &rst ixpk= 240, iat= 978, 990, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 64 VAL HN 63 TYR HN 3.50 (# 242:30 Unique) &rst ixpk= 242, iat=1011, 990, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 61 SER HN 63 TYR HN 6.00 (# 243:30 Unique) &rst ixpk= 243, iat= 967, 990, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 65 LYS HN 63 TYR HN 6.00 (# 244:30 Unique) &rst ixpk= 244, iat=1027, 990, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 72 LEU HN 74 LYS HN 4.50 (# 245:30 Unique) &rst ixpk= 245, iat=1143,1181, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 75 HIS HN 74 LYS HN 4.50 (# 246:30 Unique) &rst ixpk= 246, iat=1203,1181, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 126 ASP HN 127 ALA HN 3.50 (# 248:30 Unique) &rst ixpk= 248, iat=1988,2000, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 128 ALA HN 127 ALA HN 3.50 (# 250:30 Unique) &rst ixpk= 250, iat=2010,2000, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 101 LEU HN 100 GLU HN 4.50 (# 252:30 Unique) &rst ixpk= 252, iat=1629,1614, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 102 GLY HN 100 GLU HN 4.50 (# 253:30 Preassigned) &rst ixpk= 253, iat=1648,1614, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 30-9:255 115 THR HN 4.50 (# 255:30 Single Ambig) &rst ixpk= 255, iat= -1,1853, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1834, 209, &end # # 84 ASN HN 85 THR HN 4.50 (# 257:30 Unique) &rst ixpk= 257, iat=1365,1379, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 86 PHE HN 85 THR HN 3.50 (# 259:30 Unique) &rst ixpk= 259, iat=1393,1379, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 124 ASN QD2 124 ASN HN 3.50 (# 261:30 Unique) &rst ixpk= 261, iat= -1,1955, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1964,1965, &end # # 90 ASN QD2 124 ASN HN 4.50 (# 262:30 Unique) &rst ixpk= 262, iat= -1,1955, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1458,1459, &end # # 0 AMB 30-9:263 85 THR HN 3.50 (# 263:30 Single Ambig) &rst ixpk= 263, iat= -1,1379, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1911,1413, &end # # 123 GLY HN 124 ASN HN 3.50 (# 264:30 Unique) &rst ixpk= 264, iat=1948,1955, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 8 ASP HN 108 THR HN 3.50 (# 265:30 Preassigned) &rst ixpk= 265, iat= 103,1725, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 109 LYS HN 108 THR HN 4.50 (# 266:30 Unique) &rst ixpk= 266, iat=1739,1725, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 129 LYS HN 127 ALA HN 4.50 (# 267:30 Unique) &rst ixpk= 267, iat=2020,2000, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 6 ASN QD2 6 ASN HN 4.50 (# 269:30 Preassigned) &rst ixpk= 269, iat= -1, 73, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 82, 83, &end # # 5 GLY HN 6 ASN HN 4.50 (# 270:30 Preassigned) &rst ixpk= 270, iat= 66, 73, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 88 ALA HN 89 ILE HN 3.50 (# 271:30 Unique) &rst ixpk= 271, iat=1420,1430, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 36 LYS HN 37 LYS HN 2.70 (# 273:30 Unique) &rst ixpk= 273, iat= 563, 585, r1= 0.00, r2= 1.80, r3= 2.70, r4= 3.45, &end # # 30 PHE HN 28 LEU HN 4.50 (# 275:30 Unique) &rst ixpk= 275, iat= 455, 424, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 29 ASP HN 28 LEU HN 3.50 (# 278:30 Unique) &rst ixpk= 278, iat= 443, 424, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 162 PHE HN 161 GLU HN 3.50 (# 281:30 Unique) &rst ixpk= 281, iat=2563,2548, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 160 SER HN 161 GLU HN 3.50 (# 282:30 Preassigned) &rst ixpk= 282, iat=2537,2548, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 90 ASN HN 89 ILE HN 3.50 (# 283:30 Unique) &rst ixpk= 283, iat=1449,1430, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 143 GLN HN 141 HIS HN 4.50 (# 286:30 Unique) &rst ixpk= 286, iat=2267,2230, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 142 PHE HN 141 HIS HN 3.50 (# 287:30 Unique) &rst ixpk= 287, iat=2247,2230, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 175 LEU HN 176 PHE HN 3.50 (# 288:30 Unique) &rst ixpk= 288, iat=2795,2814, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 118 GLU HN 141 HIS HN 6.00 (# 290:30 Unique) &rst ixpk= 290, iat=1886,2230, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 139 GLY HN 140 LYS HN 3.50 (# 293:30 Unique) &rst ixpk= 293, iat=2201,2208, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 133 ARG HN 156 SER HN 4.50 (# 294:30 Unique) &rst ixpk= 294, iat=2092,2480, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 157 LYS HN 156 SER HN 4.50 (# 295:30 Unique) &rst ixpk= 295, iat=2491,2480, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 155 ALA HN 156 SER HN 4.50 (# 297:30 Unique) &rst ixpk= 297, iat=2470,2480, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 103 ALA HN 101 LEU HN 3.50 (# 300:30 Unique) &rst ixpk= 300, iat=1655,1629, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 142 PHE HN 140 LYS HN 4.50 (# 303:30 Unique) &rst ixpk= 303, iat=2247,2208, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 168 THR HN 169 PHE HN 4.50 (# 304:30 Preassigned) &rst ixpk= 304, iat=2671,2685, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 32 LYS HN 33 ASP HN 3.50 (# 307:30 Unique) &rst ixpk= 307, iat= 494, 516, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 35 MET HN 36 LYS HN 3.50 (# 309:30 Unique) &rst ixpk= 309, iat= 544, 563, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 34 VAL HN 36 LYS HN 4.50 (# 310:30 Unique) &rst ixpk= 310, iat= 528, 563, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 128 ALA HN 129 LYS HN 2.70 (# 311:30 Preassigned) &rst ixpk= 311, iat=2010,2020, r1= 0.00, r2= 1.80, r3= 2.70, r4= 3.45, &end # # 51 SER HN 54 TYR HN 6.00 (# 313:30 Unique) &rst ixpk= 313, iat= 807, 843, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 39 SER HN 38 LEU HN 3.50 (# 314:30 Unique) &rst ixpk= 314, iat= 626, 607, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 100 GLU HN 101 LEU HN 3.50 (# 318:30 Unique) &rst ixpk= 318, iat=1614,1629, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 98 ARG HN 101 LEU HN 4.50 (# 319:30 Unique) &rst ixpk= 319, iat=1575,1629, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 92 VAL HN 93 ALA HN 3.50 (# 320:30 Unique) &rst ixpk= 320, iat=1484,1500, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 30 PHE HN 29 ASP HN 3.50 (# 321:30 Unique) &rst ixpk= 321, iat= 455, 443, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 28 LEU HN 29 ASP HN 3.50 (# 322:30 Unique) &rst ixpk= 322, iat= 424, 443, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 23 GLU HN 24 PHE HN 3.50 (# 325:30 Unique) &rst ixpk= 325, iat= 331, 346, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 22 ASP HN 24 PHE HN 4.50 (# 328:30 Unique) &rst ixpk= 328, iat= 319, 346, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 98 ARG HN 97 PHE HN 4.50 (# 330:30 Unique) &rst ixpk= 330, iat=1575,1555, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 96 VAL HN 97 PHE HN 3.50 (# 332:30 Unique) &rst ixpk= 332, iat=1539,1555, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 30-9:334 93 ALA HN 4.50 (# 334:30 Single Ambig) &rst ixpk= 334, iat= -1,1500, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1524,1449,1539, &end # # 94 THR HN 93 ALA HN 3.50 (# 336:30 Preassigned) &rst ixpk= 336, iat=1510,1500, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 102 GLY HN 101 LEU HN 3.50 (# 337:30 Preassigned) &rst ixpk= 337, iat=1648,1629, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 33 ASP HN 34 VAL HN 3.50 (# 338:30 Unique) &rst ixpk= 338, iat= 516, 528, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 35 MET HN 34 VAL HN 3.50 (# 340:30 Unique) &rst ixpk= 340, iat= 544, 528, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 127 ALA HN 128 ALA HN 3.50 (# 341:30 Unique) &rst ixpk= 341, iat=2000,2010, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 129 LYS HN 128 ALA HN 2.70 (# 342:30 Unique) &rst ixpk= 342, iat=2020,2010, r1= 0.00, r2= 1.80, r3= 2.70, r4= 3.45, &end # # 66 TRP HN 65 LYS HN 3.50 (# 344:30 Unique) &rst ixpk= 344, iat=1049,1027, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 64 VAL HN 65 LYS HN 3.50 (# 346:30 Unique) &rst ixpk= 346, iat=1011,1027, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 162 PHE HN 163 VAL HN 3.50 (# 347:30 Unique) &rst ixpk= 347, iat=2563,2583, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 51 SER HN 53 SER HN 3.50 (# 349:30 Unique) &rst ixpk= 349, iat= 807, 832, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 54 TYR HN 53 SER HN 4.50 (# 350:30 Unique) &rst ixpk= 350, iat= 843, 832, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 52 THR HN 53 SER HN 3.50 (# 351:30 Unique) &rst ixpk= 351, iat= 818, 832, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 30-9:353 95 GLU HN 4.50 (# 353:30 Single Ambig) &rst ixpk= 353, iat= -1,1524, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1555,1500, &end # # 142 PHE HN 143 GLN HN 3.50 (# 356:30 Unique) &rst ixpk= 356, iat=2247,2267, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 97 PHE HN 96 VAL HN 3.50 (# 358:30 Unique) &rst ixpk= 358, iat=1555,1539, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 90 ASN QD2 90 ASN HN 3.50 (# 362:30 Unique) &rst ixpk= 362, iat= -1,1449, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1458,1459, &end # # 179 LEU HN 180 GLN HN 3.50 (# 363:30 Unique) &rst ixpk= 363, iat=2863,2882, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 181 LYS HN 180 GLN HN 3.50 (# 366:30 Unique) &rst ixpk= 366, iat=2899,2882, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 32 LYS HN 31 MET HN 3.50 (# 367:30 Unique) &rst ixpk= 367, iat= 494, 475, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 30 PHE HN 31 MET HN 3.50 (# 369:30 Unique) &rst ixpk= 369, iat= 455, 475, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 153 LYS HN 152 HIS HN 3.50 (# 372:30 Unique) &rst ixpk= 372, iat=2428,2411, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 156 SER HN 157 LYS HN 4.50 (# 374:30 Unique) &rst ixpk= 374, iat=2480,2491, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 175 LEU HN 174 ASP HN 3.50 (# 375:30 Unique) &rst ixpk= 375, iat=2795,2783, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 30-9:376 174 ASP HN 4.50 (# 376:30 Single Ambig) &rst ixpk= 376, iat= -1,2783, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2742,2848, &end # # 173 LYS HN 174 ASP HN 2.70 (# 378:30 Unique) &rst ixpk= 378, iat=2761,2783, r1= 0.00, r2= 1.80, r3= 2.70, r4= 3.45, &end # # 68 ASP HN 67 LYS HN 3.50 (# 380:30 Unique) &rst ixpk= 380, iat=1095,1073, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 66 TRP HN 67 LYS HN 3.50 (# 381:30 Unique) &rst ixpk= 381, iat=1049,1073, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 141 HIS HN 142 PHE HN 3.50 (# 382:30 Unique) &rst ixpk= 382, iat=2230,2247, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 143 GLN HN 142 PHE HN 3.50 (# 383:30 Unique) &rst ixpk= 383, iat=2267,2247, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 63 TYR HN 64 VAL HN 3.50 (# 385:30 Unique) &rst ixpk= 385, iat= 990,1011, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 65 LYS HN 64 VAL HN 3.50 (# 386:30 Unique) &rst ixpk= 386, iat=1027,1011, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 66 TRP HN 64 VAL HN 4.50 (# 388:30 Unique) &rst ixpk= 388, iat=1049,1011, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 53 SER HN 51 SER HN 3.50 (# 390:30 Unique) &rst ixpk= 390, iat= 832, 807, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 52 THR HN 51 SER HN 4.50 (# 391:30 Unique) &rst ixpk= 391, iat= 818, 807, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 71 ALA HN 72 LEU HN 3.50 (# 392:30 Unique) &rst ixpk= 392, iat=1133,1143, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 73 LEU HN 72 LEU HN 3.50 (# 394:30 Unique) &rst ixpk= 394, iat=1162,1143, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 70 ASP HN 72 LEU HN 4.50 (# 395:30 Unique) &rst ixpk= 395, iat=1121,1143, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 172 LEU HN 173 LYS HN 3.50 (# 402:30 Unique) &rst ixpk= 402, iat=2742,2761, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 174 ASP HN 173 LYS HN 3.50 (# 403:30 Unique) &rst ixpk= 403, iat=2783,2761, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 38 LEU HN 39 SER HN 3.50 (# 406:30 Unique) &rst ixpk= 406, iat= 607, 626, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 161 GLU HN 162 PHE HN 3.50 (# 407:30 Unique) &rst ixpk= 407, iat=2548,2563, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 119 ALA HN 118 GLU HN 4.50 (# 410:30 Unique) &rst ixpk= 410, iat=1901,1886, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 117 GLY HN 118 GLU HN 4.50 (# 411:30 Unique) &rst ixpk= 411, iat=1879,1886, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 182 LYS HN 181 LYS HN 3.50 (# 414:30 Unique) &rst ixpk= 414, iat=2921,2899, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 180 GLN HN 181 LYS HN 3.50 (# 415:30 Unique) &rst ixpk= 415, iat=2882,2899, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 30-9:416 181 LYS HN 4.50 (# 416:30 Single Ambig) &rst ixpk= 416, iat= -1,2899, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=2863,2848, &end # # 184 TYR HN 183 ILE HN 3.50 (# 420:30 Unique) &rst ixpk= 420, iat=2962,2943, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 94 THR HN 96 VAL HN 4.50 (# 421:30 Preassigned) &rst ixpk= 421, iat=1510,1539, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 94 THR HN 95 GLU HN 3.50 (# 422:30 Unique) &rst ixpk= 422, iat=1510,1524, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 144 THR HN 143 GLN HN 3.50 (# 423:30 Unique) &rst ixpk= 423, iat=2284,2267, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 150 THR HN 151 LEU HN 3.50 (# 424:30 Unique) &rst ixpk= 424, iat=2378,2392, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 58 PHE HN 47 ALA HN 3.50 (# 425:30 Unique) &rst ixpk= 425, iat= 915, 744, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 150 THR HN 152 HIS HN 4.50 (# 427:30 Unique) &rst ixpk= 427, iat=2378,2411, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 11 PHE HN 46 ALA HN 3.50 (# 428:30 Unique) &rst ixpk= 428, iat= 150, 734, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 48 VAL HN 47 ALA HN 4.50 (# 435:30 Unique) &rst ixpk= 435, iat= 754, 744, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 133 ARG HN 157 LYS HN 6.00 (# 436:30 Unique) &rst ixpk= 436, iat=2092,2491, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 11 PHE HN 47 ALA HN 6.00 (# 437:30 Unique) &rst ixpk= 437, iat= 150, 744, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 144 THR HN 142 PHE HN 4.50 (# 438:30 Unique) &rst ixpk= 438, iat=2284,2247, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 81 LEU HN 17 MET HN 4.50 (# 440:30 Unique) &rst ixpk= 440, iat=1313, 239, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 18 SER HN 17 MET HN 4.50 (# 442:30 Unique) &rst ixpk= 442, iat= 258, 239, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 15 GLY HN 16 SER HN 3.50 (# 443:30 Unique) &rst ixpk= 443, iat= 221, 228, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 81 LEU HN 16 SER HN 6.00 (# 445:30 Unique) &rst ixpk= 445, iat=1313, 228, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 65 LYS HN 67 LYS HN 4.50 (# 449:30 Unique) &rst ixpk= 449, iat=1027,1073, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 30-9:451 45 PHE HN 4.50 (# 451:30 Single Ambig) &rst ixpk= 451, iat= -1, 714, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 734, 947, &end # # 171 LYS HN 173 LYS HN 6.00 (# 453:30 Unique) &rst ixpk= 453, iat=2720,2761, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 175 LEU HN 173 LYS HN 4.50 (# 454:30 Unique) &rst ixpk= 454, iat=2795,2761, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 67 LYS HN 68 ASP HN 3.50 (# 457:30 Unique) &rst ixpk= 457, iat=1073,1095, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 33 ASP HN 32 LYS HN 3.50 (# 460:30 Unique) &rst ixpk= 460, iat= 516, 494, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 31 MET HN 32 LYS HN 3.50 (# 461:30 Unique) &rst ixpk= 461, iat= 475, 494, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 65 LYS HN 66 TRP HN 3.50 (# 467:30 Unique) &rst ixpk= 467, iat=1027,1049, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 67 LYS HN 66 TRP HN 3.50 (# 468:30 Unique) &rst ixpk= 468, iat=1073,1049, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 30-9:475 149 GLU HN 4.50 (# 475:30 Single Ambig) &rst ixpk= 475, iat= -1,2363, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=2392,2411,2320, &end # # 172 LEU HN 171 LYS HN 3.50 (# 476:30 Unique) &rst ixpk= 476, iat=2742,2720, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 150 THR HN 149 GLU HN 3.50 (# 480:30 Unique) &rst ixpk= 480, iat=2378,2363, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 168 THR HN 171 LYS HN 4.50 (# 481:30 Preassigned) &rst ixpk= 481, iat=2671,2720, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 66 TRP HE1 66 TRP HN 4.50 (# 482:30 Unique) &rst ixpk= 482, iat=1059,1049, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 90 ASN HN 90 ASN HD2+ 3.50 (# 487:30 Unique) &rst ixpk= 487, iat=1449, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1458,1459, &end # # 127 ALA HN 90 ASN HD2+ 4.50 (# 488:30 Unique) &rst ixpk= 488, iat=2000, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1458,1459, &end # # 152 HIS HN 153 LYS HN 3.50 (# 491:30 Unique) &rst ixpk= 491, iat=2411,2428, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 155 ALA HN 153 LYS HN 4.50 (# 492:30 Unique) &rst ixpk= 492, iat=2470,2428, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 107 ALA HN 106 ASP HN 2.70 (# 493:30 Unique) &rst ixpk= 493, iat=1715,1703, r1= 0.00, r2= 1.80, r3= 2.70, r4= 3.45, &end # # 62 ASP HN 61 SER HN 3.50 (# 495:30 Unique) &rst ixpk= 495, iat= 978, 967, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 23 GLU HN 22 ASP HN 3.50 (# 498:30 Unique) &rst ixpk= 498, iat= 331, 319, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 33 ASP HN 35 MET HN 4.50 (# 499:30 Unique) &rst ixpk= 499, iat= 516, 544, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 34 VAL HN 35 MET HN 3.50 (# 500:30 Unique) &rst ixpk= 500, iat= 528, 544, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 24 PHE HN 22 ASP HN 4.50 (# 503:30 Unique) &rst ixpk= 503, iat= 346, 319, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 20 GLN HN 22 ASP HN 6.00 (# 504:30 Unique) &rst ixpk= 504, iat= 288, 319, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 116 ASP HN 117 GLY HN 3.50 (# 505:30 Unique) &rst ixpk= 505, iat=1867,1879, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 118 GLU HN 117 GLY HN 6.00 (# 506:30 Unique) &rst ixpk= 506, iat=1886,1879, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 60 PHE HN 61 SER HN 4.50 (# 507:30 Unique) &rst ixpk= 507, iat= 947, 967, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 64 VAL HN 61 SER HN 6.00 (# 508:30 Unique) &rst ixpk= 508, iat=1011, 967, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 102 GLY HN 61 SER HN 4.50 (# 509:30 Preassigned) &rst ixpk= 509, iat=1648, 967, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 71 ALA HN 73 LEU HN 4.50 (# 510:30 Unique) &rst ixpk= 510, iat=1133,1162, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 74 LYS HN 73 LEU HN 3.50 (# 511:30 Unique) &rst ixpk= 511, iat=1181,1162, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 72 LEU HN 73 LEU HN 3.50 (# 512:30 Unique) &rst ixpk= 512, iat=1143,1162, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 71 ALA HN 70 ASP HN 2.70 (# 514:30 Unique) &rst ixpk= 514, iat=1133,1121, r1= 0.00, r2= 1.80, r3= 2.70, r4= 3.45, &end # # 72 LEU HN 70 ASP HN 4.50 (# 516:30 Unique) &rst ixpk= 516, iat=1143,1121, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 138 ILE HN 137 GLY HN 4.50 (# 519:30 Unique) &rst ixpk= 519, iat=2182,2175, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 166 LEU HN 137 GLY HN 4.50 (# 520:30 Unique) &rst ixpk= 520, iat=2640,2175, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 164 LYS HN 137 GLY HN 4.50 (# 521:30 Unique) &rst ixpk= 521, iat=2599,2175, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 79 MET HN 80 LEU HN 4.50 (# 524:30 Unique) &rst ixpk= 524, iat=1275,1294, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 81 LEU HN 80 LEU HN 3.50 (# 525:30 Unique) &rst ixpk= 525, iat=1313,1294, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 30-9:526 80 LEU HN 4.50 (# 526:30 Single Ambig) &rst ixpk= 526, iat= -1,1294, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 239, 228, &end # # 176 PHE HN 177 THR HN 3.50 (# 529:30 Unique) &rst ixpk= 529, iat=2814,2834, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 6 ASN HN 6 ASN HD2- 6.00 (# 532:30 Unique) &rst ixpk= 532, iat= 73, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2= 82, 83, &end # # 149 GLU HN 150 THR HN 4.50 (# 535:30 Unique) &rst ixpk= 535, iat=2363,2378, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 30-9:536 0 AMB 30-1:536 3.50 (# 536:30 Double Ambig) &rst ixpk= 536, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=2392,2267, igr2=2378,2279,2280, &end # # 121 ASP HN 120 THR HN 3.50 (# 537:30 Unique) &rst ixpk= 537, iat=1925,1911, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 119 ALA HN 120 THR HN 4.50 (# 538:30 Unique) &rst ixpk= 538, iat=1901,1911, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 85 THR HN 120 THR HN 4.50 (# 539:30 Unique) &rst ixpk= 539, iat=1379,1911, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 83 THR HN 120 THR HN 4.50 (# 540:30 Unique) &rst ixpk= 540, iat=1351,1911, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 88 ALA HN 87 GLY HN 3.50 (# 542:30 Preassigned) &rst ixpk= 542, iat=1420,1413, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 86 PHE HN 87 GLY HN 3.50 (# 543:30 Unique) &rst ixpk= 543, iat=1393,1413, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 90 ASN QD2 87 GLY HN 4.50 (# 544:30 Unique) &rst ixpk= 544, iat= -1,1413, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1458,1459, &end # # 85 THR HN 87 GLY HN 4.50 (# 546:30 Unique) &rst ixpk= 546, iat=1379,1413, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 59 ASP HN 58 PHE HN 4.50 (# 547:30 Unique) &rst ixpk= 547, iat= 935, 915, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 47 ALA HN 58 PHE HN 3.50 (# 549:30 Unique) &rst ixpk= 549, iat= 744, 915, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 16 SER HN 15 GLY HN 3.50 (# 555:30 Unique) &rst ixpk= 555, iat= 228, 221, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 50 PHE HN 15 GLY HN 4.50 (# 556:30 Unique) &rst ixpk= 556, iat= 787, 221, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 14 ASP HN 15 GLY HN 4.50 (# 557:30 Unique) &rst ixpk= 557, iat= 209, 221, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 19 LEU HN 18 SER HN 3.50 (# 558:30 Unique) &rst ixpk= 558, iat= 269, 258, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 17 MET HN 18 SER HN 3.50 (# 559:30 Unique) &rst ixpk= 559, iat= 239, 258, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 168 THR HN 139 GLY HN 4.50 (# 562:30 Unique) &rst ixpk= 562, iat=2671,2201, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 30-9:563 139 GLY HN 3.50 (# 563:30 Single Ambig) &rst ixpk= 563, iat= -1,2201, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=2208,2230, &end # # 166 LEU HN 139 GLY HN 4.50 (# 565:30 Unique) &rst ixpk= 565, iat=2640,2201, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 6 ASN HN 5 GLY HN 3.50 (# 567:30 Unique) &rst ixpk= 567, iat= 73, 66, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 121 ASP HN 122 SER HN 3.50 (# 568:30 Unique) &rst ixpk= 568, iat=1925,1937, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 123 GLY HN 122 SER HN 4.50 (# 570:30 Preassigned) &rst ixpk= 570, iat=1948,1937, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 86 PHE HN 122 SER HN 6.00 (# 571:30 Unique) &rst ixpk= 571, iat=1393,1937, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 162 PHE HN 160 SER HN 4.50 (# 573:30 Unique) &rst ixpk= 573, iat=2563,2537, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 161 GLU HN 160 SER HN 3.50 (# 574:30 Unique) &rst ixpk= 574, iat=2548,2537, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 159 ALA HN 160 SER HN 4.50 (# 575:30 Preassigned) &rst ixpk= 575, iat=2527,2537, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 142 PHE HN 144 THR HN 4.50 (# 579:30 Unique) &rst ixpk= 579, iat=2247,2284, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 171 LYS HN 168 THR HN 4.50 (# 583:30 Unique) &rst ixpk= 583, iat=2720,2671, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 169 PHE HN 168 THR HN 4.50 (# 584:30 Unique) &rst ixpk= 584, iat=2685,2671, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 167 ASP HN 168 THR HN 4.50 (# 585:30 Unique) &rst ixpk= 585, iat=2659,2671, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 122 SER HN 123 GLY HN 4.50 (# 587:30 Preassigned) &rst ixpk= 587, iat=1937,1948, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 124 ASN HN 123 GLY HN 3.50 (# 588:30 Unique) &rst ixpk= 588, iat=1955,1948, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 95 GLU HN 94 THR HN 3.50 (# 590:30 Unique) &rst ixpk= 590, iat=1524,1510, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 93 ALA HN 94 THR HN 3.50 (# 591:30 Unique) &rst ixpk= 591, iat=1500,1510, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 92 VAL HN 94 THR HN 4.50 (# 592:30 Unique) &rst ixpk= 592, iat=1484,1510, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 61 SER HN 102 GLY HN 4.50 (# 594:30 Unique) &rst ixpk= 594, iat= 967,1648, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 101 LEU HN 102 GLY HN 3.50 (# 595:30 Unique) &rst ixpk= 595, iat=1629,1648, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 100 GLU HN 102 GLY HN 4.50 (# 596:30 Unique) &rst ixpk= 596, iat=1614,1648, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 103 ALA HN 102 GLY HN 3.50 (# 597:30 Unique) &rst ixpk= 597, iat=1655,1648, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 58 PHE HN 57 GLU HN 3.50 (# 599:30 Unique) &rst ixpk= 599, iat= 915, 900, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 49 GLN HN 57 GLU HN 4.50 (# 600:30 Unique) &rst ixpk= 600, iat= 770, 900, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 98 ARG HN 100 GLU HN 6.00 (# 601:30 Unique) &rst ixpk= 601, iat=1575,1614, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 104 ARG HE 104 ARG HN 6.00 (# 602:30 Unique) &rst ixpk= 602, iat=1678,1665, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 63 TYR HN 59 ASP HN 4.50 (# 603:30 Unique) &rst ixpk= 603, iat= 990, 935, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 138 ILE HN 115 THR HN 4.50 (# 605:30 Unique) &rst ixpk= 605, iat=2182,1853, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 135 ILE HN 164 LYS HN 4.50 (# 607:30 Unique) &rst ixpk= 607, iat=2137,2599, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 165 ILE HN 164 LYS HN 4.50 (# 608:30 Unique) &rst ixpk= 608, iat=2621,2599, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 137 GLY HN 164 LYS HN 4.50 (# 609:30 Unique) &rst ixpk= 609, iat=2175,2599, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 30-9:610 84 ASN HN 4.50 (# 610:30 Single Ambig) &rst ixpk= 610, iat= -1,1365, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 818,1925, &end # # 113 ILE HN 114 ILE HN 4.50 (# 611:30 Unique) &rst ixpk= 611, iat=1815,1834, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 111 LEU HN 112 ILE HN 4.50 (# 612:30 Preassigned) &rst ixpk= 612, iat=1777,1796, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 12 LEU HN 112 ILE HN 4.50 (# 613:30 Preassigned) &rst ixpk= 613, iat= 170,1796, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 59 ASP HN 63 TYR HN 4.50 (# 616:30 Unique) &rst ixpk= 616, iat= 935, 990, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 92 VAL HN 95 GLU HN 6.00 (# 617:30 Unique) &rst ixpk= 617, iat=1484,1524, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 91 TYR HN 93 ALA HN 4.50 (# 620:30 Unique) &rst ixpk= 620, iat=1463,1500, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 45 PHE HN 46 ALA HN 4.50 (# 621:30 Unique) &rst ixpk= 621, iat= 714, 734, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 34 VAL HN 33 ASP HN 3.50 (# 623:30 Unique) &rst ixpk= 623, iat= 528, 516, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 30-9:624 0 AMB 30-1:624 4.50 (# 624:30 Double Ambig) &rst ixpk= 624, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1393, 455, igr2=1430, 516, &end # # 25 GLN QE2 25 GLN HN 4.50 (# 625:30 Unique) &rst ixpk= 625, iat= -1, 366, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 378, 379, &end # # 74 LYS HN 72 LEU HN 4.50 (# 627:30 Unique) &rst ixpk= 627, iat=1181,1143, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 176 PHE HN 175 LEU HN 4.50 (# 629:30 Unique) &rst ixpk= 629, iat=2814,2795, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 84 ASN HN 51 SER HN 4.50 (# 631:30 Unique) &rst ixpk= 631, iat=1365, 807, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 104 ARG HN 104 ARG HE 4.50 (# 632:30 Preassigned) &rst ixpk= 632, iat=1665,1678, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 52 THR HN 81 LEU HN 4.50 (# 636:30 Unique) &rst ixpk= 636, iat= 818,1313, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 127 ALA HN 124 ASN HD2- 6.00 (# 637:30 Unique) &rst ixpk= 637, iat=2000, -1, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr2=1964,1965, &end # # 75 HIS HN 76 VAL HN 6.00 (# 638:30 Unique) &rst ixpk= 638, iat=1203,1220, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 64 VAL HN 62 ASP HN 4.50 (# 639:30 Unique) &rst ixpk= 639, iat=1011, 978, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 10 VAL HN 110 VAL HN 4.50 (# 640:30 Unique) &rst ixpk= 640, iat= 134,1761, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 30-9:643 0 AMB 30-1:643 4.50 (# 643:30 Double Ambig) &rst ixpk= 643, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=2230, 516, igr2=2267, 475, &end # # 37 LYS HN 39 SER HN 4.50 (# 645:30 Unique) &rst ixpk= 645, iat= 585, 626, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 37 LYS HN 36 LYS HN 3.50 (# 646:30 Unique) &rst ixpk= 646, iat= 585, 563, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 39 SER HN 40 ASN HN 4.50 (# 649:30 Unique) &rst ixpk= 649, iat= 626, 637, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 61 SER HN 59 ASP HN 6.00 (# 652:30 Unique) &rst ixpk= 652, iat= 967, 935, r1= 0.00, r2= 1.80, r3= 6.00, r4= 6.75, &end # # 122 SER HN 86 PHE HN 4.50 (# 653:30 Preassigned) &rst ixpk= 653, iat=1937,1393, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 30-9:655 6 ASN HN 6.00 (# 655:30 Single Ambig) &rst ixpk= 655, iat= -1, 73, r1= 0.00, r2= 1.80, r3= 6.73, r4= 7.48, igr1= 44, 87, &end # # 20 GLN HN 24 PHE HN 4.50 (# 656:30 Unique) &rst ixpk= 656, iat= 288, 346, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 63 TYR HN 65 LYS HN 4.50 (# 657:30 Unique) &rst ixpk= 657, iat= 990,1027, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 92 VAL HN 90 ASN HN 4.50 (# 658:30 Unique) &rst ixpk= 658, iat=1484,1449, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 26 LYS HN 27 ILE HN 3.50 (# 664:30 Unique) &rst ixpk= 664, iat= 383, 405, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end
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