NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
4192 | 1exk | 4677 | cing | 1-original | 5 | AMBER | distance | NOE | ambi |
# 20 SER HG 22 ALA HN 3.30 (# 004:999 Manually ) &rst ixpk= 4, iat= 294, 305, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 18 HIS HA 17 CYS HN 5.00 (# 000:999 Manually) &rst ixpk= 0, iat= 265, 253, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 35 HIS HA 34 CYS HN 5.00 (# 001:999 Manually) &rst ixpk= 1, iat= 484, 472, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 58 GLY HN 60 GLY HN 6.00 (# 0:10 Preassigned) &rst ixpk= 0, iat= 823, 854, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 61 THR HN 60 GLY HN 5.00 (# 2:10 Preassigned) &rst ixpk= 2, iat= 861, 854, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 58 GLY HA1 60 GLY HN 6.00 (# 3:10 Preassigned) &rst ixpk= 3, iat= -1, 854, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 825, 826, &end # # 60 GLY HA1 60 GLY HN 5.00 (# 4:10 Preassigned) &rst ixpk= 4, iat= -1, 854, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 856, 857, &end # # 60 GLY HA2 60 GLY HN 5.00 (# 5:10 Preassigned) &rst ixpk= 5, iat= -1, 854, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 856, 857, &end # # 56 CYS HB1 60 GLY HN 5.00 (# 6:10 Preassigned) &rst ixpk= 6, iat= 801, 854, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 59 ARG QB 60 GLY HN 5.00 (# 7:10 Preassigned) &rst ixpk= 7, iat= -1, 854, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 834, 835, &end # # 73 HIS HN 74 GLY HN 5.00 (# 8:10 Preassigned) &rst ixpk= 8, iat=1041,1058, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 75 ARG HN 74 GLY HN 5.00 (# 9:10 Preassigned) &rst ixpk= 9, iat=1065,1058, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 73 HIS HA 74 GLY HN 5.00 (# 11:10 Preassigned) &rst ixpk= 11, iat=1043,1058, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 74 GLY HA1 74 GLY HN 5.00 (# 12:10 Preassigned) &rst ixpk= 12, iat= -1,1058, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1060,1061, &end # # 74 GLY HA2 74 GLY HN 5.00 (# 13:10 Preassigned) &rst ixpk= 13, iat= -1,1058, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1060,1061, &end # # 73 HIS QB 74 GLY HN 5.00 (# 14:10 Preassigned) &rst ixpk= 14, iat= -1,1058, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1045,1046, &end # # 70 CYS HB2 74 GLY HN 5.00 (# 15:10 Preassigned) &rst ixpk= 15, iat=1011,1058, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 60 GLY HN 61 THR HN 5.00 (# 16:10 Preassigned) &rst ixpk= 16, iat= 854, 861, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 61 THR HA 61 THR HN 5.00 (# 17:10 Preassigned) &rst ixpk= 17, iat= 863, 861, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 56 CYS HA 61 THR HN 5.00 (# 18:10 Preassigned) &rst ixpk= 18, iat= 798, 861, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 60 GLY HA1 61 THR HN 5.00 (# 19:10 Preassigned) &rst ixpk= 19, iat= -1, 861, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 856, 857, &end # # 61 THR HB 61 THR HN 5.00 (# 20:10 Preassigned) &rst ixpk= 20, iat= 865, 861, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 56 CYS HB2 61 THR HN 5.00 (# 21:10 Preassigned) &rst ixpk= 21, iat= 800, 861, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 56 CYS HB1 61 THR HN 5.00 (# 22:10 Preassigned) &rst ixpk= 22, iat= 801, 861, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 59 ARG QB 61 THR HN 3.30 (# 23:10 Preassigned) &rst ixpk= 23, iat= -1, 861, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 834, 835, &end # # 59 ARG HG2 61 THR HN 5.00 (# 24:10 Preassigned) &rst ixpk= 24, iat= -1, 861, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 837, 838, &end # # 61 THR HG21 61 THR HN 5.00 (# 25:10 Preassigned) &rst ixpk= 25, iat= -1, 861, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 867, 868, 869, &end # # 39 GLN HB2 39 GLN HE21 6.00 (# 50:10 Preassigned) &rst ixpk= 50, iat= 528, 536, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 25 GLY HN 26 THR HN 6.00 (# 58:10 Preassigned) &rst ixpk= 58, iat= 351, 358, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 26 THR HA 26 THR HN 3.30 (# 60:10 Preassigned) &rst ixpk= 60, iat= 360, 358, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 25 GLY HA1 26 THR HN 5.00 (# 61:10 Preassigned) &rst ixpk= 61, iat= -1, 358, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 353, 354, &end # # 26 THR HB 26 THR HN 5.00 (# 62:10 Preassigned) &rst ixpk= 62, iat= 362, 358, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 25 GLY HA2 26 THR HN 5.00 (# 63:10 Preassigned) &rst ixpk= 63, iat= -1, 358, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 353, 354, &end # # 26 THR HG21 26 THR HN 5.00 (# 64:10 Preassigned) &rst ixpk= 64, iat= -1, 358, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 364, 365, 366, &end # # 40 VAL HA 40 VAL HN 5.00 (# 65:10 Preassigned) &rst ixpk= 65, iat= 543, 541, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 25 GLY HA1 25 GLY HN 6.00 (# 67:10 Preassigned) &rst ixpk= 67, iat= -1, 351, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 353, 354, &end # # 25 GLY HA2 25 GLY HN 6.00 (# 68:10 Preassigned) &rst ixpk= 68, iat= -1, 351, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 353, 354, &end # # 41 GLN HN 40 VAL HN 6.00 (# 69:10 Preassigned) &rst ixpk= 69, iat= 557, 541, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 53 CYS HN 40 VAL HN 5.00 (# 70:10 Preassigned) &rst ixpk= 70, iat= 755, 541, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 39 GLN HA 40 VAL HN 3.30 (# 71:10 Preassigned) &rst ixpk= 71, iat= 526, 541, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 52 THR HA 40 VAL HN 5.00 (# 73:10 Preassigned) &rst ixpk= 73, iat= 743, 541, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 39 GLN HB3 40 VAL HN 5.00 (# 75:10 Preassigned) &rst ixpk= 75, iat= 529, 541, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 39 GLN HG1 40 VAL HN 5.00 (# 76:10 Preassigned) &rst ixpk= 76, iat= -1, 541, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 531, 532, &end # # 39 GLN HG2 40 VAL HN 5.00 (# 77:10 Preassigned) &rst ixpk= 77, iat= -1, 541, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 531, 532, &end # # 40 VAL MG1 40 VAL HN 5.00 (# 78:10 Preassigned) &rst ixpk= 78, iat= -1, 541, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 547, 548, 549, &end # # 40 VAL MG2 40 VAL HN 5.00 (# 79:10 Preassigned) &rst ixpk= 79, iat= -1, 541, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 551, 552, 553, &end # # 22 ALA HN 21 GLY HN 5.00 (# 80:10 Preassigned) &rst ixpk= 80, iat= 305, 298, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 20 SER HN 21 GLY HN 5.00 (# 81:10 Preassigned) &rst ixpk= 81, iat= 287, 298, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 17 CYS HA 21 GLY HN 6.00 (# 82:10 Preassigned) &rst ixpk= 82, iat= 255, 298, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 20 SER HA 21 GLY HN 5.00 (# 84:10 Preassigned) &rst ixpk= 84, iat= 289, 298, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 21 GLY HA1 21 GLY HN 5.00 (# 86:10 Preassigned) &rst ixpk= 86, iat= -1, 298, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 300, 301, &end # # 17 CYS HB3 21 GLY HN 5.00 (# 87:10 Preassigned) &rst ixpk= 87, iat= 258, 298, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 21 GLY HA2 21 GLY HN 5.00 (# 88:10 Preassigned) &rst ixpk= 88, iat= -1, 298, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 300, 301, &end # # 17 CYS HB2 21 GLY HN 5.00 (# 89:10 Preassigned) &rst ixpk= 89, iat= 257, 298, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 22 ALA HB1 21 GLY HN 6.00 (# 90:10 Preassigned) &rst ixpk= 90, iat= -1, 298, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 309, 310, 311, &end # # 69 LYS HN 70 CYS HN 5.00 (# 91:10 Preassigned) &rst ixpk= 91, iat= 985,1007, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 72 GLY HN 70 CYS HN 6.00 (# 92:10 Preassigned) &rst ixpk= 92, iat=1034,1007, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 70 CYS HA 70 CYS HN 5.00 (# 93:10 Preassigned) &rst ixpk= 93, iat=1009,1007, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 71 HIS HA 70 CYS HN 5.00 (# 94:10 Preassigned) &rst ixpk= 94, iat=1019,1007, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 69 LYS HA 70 CYS HN 5.00 (# 95:10 Preassigned) &rst ixpk= 95, iat= 987,1007, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 70 CYS HB3 70 CYS HN 5.00 (# 96:10 Preassigned) &rst ixpk= 96, iat=1012,1007, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 67 CYS HB3 70 CYS HN 5.00 (# 97:10 Preassigned) &rst ixpk= 97, iat= 966,1007, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 70 CYS HB2 70 CYS HN 5.00 (# 98:10 Preassigned) &rst ixpk= 98, iat=1011,1007, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 67 CYS HB2 70 CYS HN 6.00 (# 99:10 Preassigned) &rst ixpk= 99, iat= 965,1007, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 69 LYS HB2 70 CYS HN 5.00 (# 100:10 Preassigned) &rst ixpk= 100, iat= 989,1007, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 69 LYS HB3 70 CYS HN 5.00 (# 101:10 Preassigned) &rst ixpk= 101, iat= 990,1007, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 69 LYS HG1 70 CYS HN 5.00 (# 102:10 Preassigned) &rst ixpk= 102, iat= -1,1007, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 992, 993, &end # # 76 VAL MGX 70 CYS HN 5.00 (# 103:10 Preassigned) &rst ixpk= 103, iat= -1,1007, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1095,1096,1097,1099,1100,1101, &end # # 39 GLN HN 38 GLY HN 5.00 (# 107:10 Preassigned) &rst ixpk= 107, iat= 524, 517, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 37 SER HN 38 GLY HN 5.00 (# 108:10 Preassigned) &rst ixpk= 108, iat= 506, 517, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 36 GLY HN 38 GLY HN 6.00 (# 109:10 Preassigned) &rst ixpk= 109, iat= 499, 517, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 37 SER HA 38 GLY HN 5.00 (# 111:10 Preassigned) &rst ixpk= 111, iat= 508, 517, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 38 GLY HA1 38 GLY HN 5.00 (# 112:10 Preassigned) &rst ixpk= 112, iat= -1, 517, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 519, 520, &end # # 38 GLY HA2 38 GLY HN 3.30 (# 113:10 Preassigned) &rst ixpk= 113, iat= -1, 517, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 519, 520, &end # # 34 CYS HB2 38 GLY HN 5.00 (# 115:10 Preassigned) &rst ixpk= 115, iat= 476, 517, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 55 HIS HN 56 CYS HN 5.00 (# 117:10 Preassigned) &rst ixpk= 117, iat= 779, 796, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 57 GLN HN 56 CYS HN 3.30 (# 119:10 Preassigned) &rst ixpk= 119, iat= 806, 796, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 55 HIS HA 56 CYS HN 5.00 (# 121:10 Preassigned) &rst ixpk= 121, iat= 781, 796, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 57 GLN HA 56 CYS HN 5.00 (# 122:10 Preassigned) &rst ixpk= 122, iat= 808, 796, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 55 HIS HB1 56 CYS HN 5.00 (# 123:10 Preassigned) &rst ixpk= 123, iat= -1, 796, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 783, 784, &end # # 53 CYS HB1 56 CYS HN 5.00 (# 124:10 Preassigned) &rst ixpk= 124, iat= 760, 796, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 55 HIS HB2 56 CYS HN 5.00 (# 125:10 Preassigned) &rst ixpk= 125, iat= 783, 796, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 56 CYS HB1 56 CYS HN 5.00 (# 126:10 Preassigned) &rst ixpk= 126, iat= 801, 796, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 57 GLN HB2 56 CYS HN 6.00 (# 127:10 Preassigned) &rst ixpk= 127, iat= 810, 796, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 53 CYS HB2 56 CYS HN 6.00 (# 128:10 Preassigned) &rst ixpk= 128, iat= 759, 796, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 62 LEU HD21 56 CYS HN 6.00 (# 129:10 Preassigned) &rst ixpk= 129, iat= -1, 796, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 888, 889, 890, &end # # 12 GLU HN 76 VAL HN 5.00 (# 130:10 Preassigned) &rst ixpk= 130, iat= 185,1089, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 77 GLU HN 76 VAL HN 6.00 (# 131:10 Preassigned) &rst ixpk= 131, iat=1105,1089, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 14 CYS HN 76 VAL HN 6.00 (# 132:10 Preassigned) &rst ixpk= 132, iat= 215,1089, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 75 ARG HA 76 VAL HN 3.30 (# 133:10 Preassigned) &rst ixpk= 133, iat=1067,1089, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 11 LEU HA 76 VAL HN 6.00 (# 134:10 Preassigned) &rst ixpk= 134, iat= 168,1089, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 76 VAL HA 76 VAL HN 5.00 (# 135:10 Preassigned) &rst ixpk= 135, iat=1091,1089, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 13 GLU HA 76 VAL HN 5.00 (# 136:10 Preassigned) &rst ixpk= 136, iat= 202,1089, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 75 ARG HD1 76 VAL HN 6.00 (# 137:10 Preassigned) &rst ixpk= 137, iat= -1,1089, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1=1075,1076, &end # # 76 VAL HB 76 VAL HN 5.00 (# 138:10 Preassigned) &rst ixpk= 138, iat=1093,1089, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 75 ARG HB2 76 VAL HN 5.00 (# 139:10 Preassigned) &rst ixpk= 139, iat=1069,1089, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 75 ARG HG1 76 VAL HN 5.00 (# 140:10 Preassigned) &rst ixpk= 140, iat= -1,1089, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1072,1073, &end # # 11 LEU HB3 76 VAL HN 6.00 (# 141:10 Preassigned) &rst ixpk= 141, iat= 171,1089, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 76 VAL MGY 76 VAL HN 5.00 (# 142:10 Preassigned) &rst ixpk= 142, iat= -1,1089, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1095,1096,1097,1099,1100,1101, &end # # 16 VAL HN 17 CYS HN 3.30 (# 143:10 Preassigned) &rst ixpk= 143, iat= 237, 253, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 15 ASP HN 17 CYS HN 6.00 (# 144:10 Preassigned) &rst ixpk= 144, iat= 225, 253, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 19 GLY HN 17 CYS HN 6.00 (# 145:10 Preassigned) &rst ixpk= 145, iat= 280, 253, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 18 HIS HA 17 CYS HN 6.00 (# 146:10 Preassigned) &rst ixpk= 146, iat= 265, 253, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 16 VAL HA 17 CYS HN 5.00 (# 147:10 Preassigned) &rst ixpk= 147, iat= 239, 253, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 17 CYS HB3 17 CYS HN 5.00 (# 148:10 Preassigned) &rst ixpk= 148, iat= 258, 253, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 14 CYS HB3 17 CYS HN 6.00 (# 149:10 Preassigned) &rst ixpk= 149, iat= 220, 253, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 17 CYS HB2 17 CYS HN 5.00 (# 150:10 Preassigned) &rst ixpk= 150, iat= 257, 253, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 14 CYS HB2 17 CYS HN 6.00 (# 151:10 Preassigned) &rst ixpk= 151, iat= 219, 253, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 16 VAL HB 17 CYS HN 5.00 (# 152:10 Preassigned) &rst ixpk= 152, iat= 241, 253, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 16 VAL MG1 17 CYS HN 5.00 (# 153:10 Preassigned) &rst ixpk= 153, iat= -1, 253, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 243, 244, 245, &end # # 11 LEU HN 10 THR HN 6.00 (# 154:10 Preassigned) &rst ixpk= 154, iat= 166, 152, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 9 PRO HA 10 THR HN 3.30 (# 156:10 Preassigned) &rst ixpk= 156, iat= 148, 152, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 10 THR HA 10 THR HN 5.00 (# 157:10 Preassigned) &rst ixpk= 157, iat= 154, 152, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 10 THR HB 10 THR HN 5.00 (# 158:10 Preassigned) &rst ixpk= 158, iat= 156, 152, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 9 PRO HB1 10 THR HN 5.00 (# 159:10 Preassigned) &rst ixpk= 159, iat= -1, 152, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 145, 146, &end # # 9 PRO HB2 10 THR HN 5.00 (# 160:10 Preassigned) &rst ixpk= 160, iat= -1, 152, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 145, 146, &end # # 10 THR HG21 10 THR HN 5.00 (# 161:10 Preassigned) &rst ixpk= 161, iat= -1, 152, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 158, 159, 160, &end # # 38 GLY HN 37 SER HN 5.00 (# 162:10 Preassigned) &rst ixpk= 162, iat= 517, 506, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 36 GLY HN 37 SER HN 5.00 (# 163:10 Preassigned) &rst ixpk= 163, iat= 499, 506, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 39 GLN HN 37 SER HN 6.00 (# 164:10 Preassigned) &rst ixpk= 164, iat= 524, 506, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 36 GLY HA1 37 SER HN 5.00 (# 167:10 Preassigned) &rst ixpk= 167, iat= -1, 506, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 501, 502, &end # # 36 GLY HA2 37 SER HN 5.00 (# 168:10 Preassigned) &rst ixpk= 168, iat= -1, 506, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 501, 502, &end # # 37 SER HA 37 SER HN 5.00 (# 169:10 Preassigned) &rst ixpk= 169, iat= 508, 506, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 37 SER HB1 37 SER HN 3.30 (# 170:10 Preassigned) &rst ixpk= 170, iat= -1, 506, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 510, 511, &end # # 34 CYS HB2 37 SER HN 6.00 (# 172:10 Preassigned) &rst ixpk= 172, iat= 476, 506, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 74 GLY HN 75 ARG HN 5.00 (# 173:10 Preassigned) &rst ixpk= 173, iat=1058,1065, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 76 VAL HN 75 ARG HN 6.00 (# 174:10 Preassigned) &rst ixpk= 174, iat=1089,1065, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 73 HIS HN 75 ARG HN 6.00 (# 175:10 Preassigned) &rst ixpk= 175, iat=1041,1065, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 75 ARG HA 75 ARG HN 5.00 (# 176:10 Preassigned) &rst ixpk= 176, iat=1067,1065, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 73 HIS HA 75 ARG HN 5.00 (# 178:10 Preassigned) &rst ixpk= 178, iat=1043,1065, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 74 GLY HA1 75 ARG HN 5.00 (# 179:10 Preassigned) &rst ixpk= 179, iat= -1,1065, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1060,1061, &end # # 73 HIS QB 75 ARG HN 5.00 (# 180:10 Preassigned) &rst ixpk= 180, iat= -1,1065, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1045,1046, &end # # 73 HIS QB 75 ARG HN 5.00 (# 181:10 Preassigned) &rst ixpk= 181, iat= -1,1065, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1045,1046, &end # # 70 CYS HB2 75 ARG HN 5.00 (# 182:10 Preassigned) &rst ixpk= 182, iat=1011,1065, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 14 CYS HB2 75 ARG HN 6.00 (# 183:10 Preassigned) &rst ixpk= 183, iat= 219,1065, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 75 ARG HB2 75 ARG HN 5.00 (# 184:10 Preassigned) &rst ixpk= 184, iat=1069,1065, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 75 ARG HB3 75 ARG HN 5.00 (# 185:10 Preassigned) &rst ixpk= 185, iat=1070,1065, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 76 VAL MGY 75 ARG HN 6.00 (# 186:10 Preassigned) &rst ixpk= 186, iat= -1,1065, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1095,1096,1097,1099,1100,1101, &end # # 33 THR HN 34 CYS HN 5.00 (# 187:10 Preassigned) &rst ixpk= 187, iat= 458, 472, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 36 GLY HN 34 CYS HN 6.00 (# 188:10 Preassigned) &rst ixpk= 188, iat= 499, 472, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 34 CYS HA 34 CYS HN 5.00 (# 189:10 Preassigned) &rst ixpk= 189, iat= 474, 472, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 32 PRO HA 34 CYS HN 5.00 (# 190:10 Preassigned) &rst ixpk= 190, iat= 454, 472, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 33 THR HB 34 CYS HN 5.00 (# 191:10 Preassigned) &rst ixpk= 191, iat= 462, 472, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 33 THR HA 34 CYS HN 5.00 (# 192:10 Preassigned) &rst ixpk= 192, iat= 460, 472, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 34 CYS HB3 34 CYS HN 5.00 (# 193:10 Preassigned) &rst ixpk= 193, iat= 477, 472, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 31 CYS HB3 34 CYS HN 5.00 (# 195:10 Preassigned) &rst ixpk= 195, iat= 439, 472, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 34 CYS HB2 34 CYS HN 5.00 (# 196:10 Preassigned) &rst ixpk= 196, iat= 476, 472, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 31 CYS HB2 34 CYS HN 6.00 (# 197:10 Preassigned) &rst ixpk= 197, iat= 438, 472, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 33 THR HG21 34 CYS HN 5.00 (# 198:10 Preassigned) &rst ixpk= 198, iat= -1, 472, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 464, 465, 466, &end # # 40 VAL MG1 34 CYS HN 6.00 (# 199:10 Preassigned) &rst ixpk= 199, iat= -1, 472, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 547, 548, 549, &end # # 21 GLY HN 20 SER HN 5.00 (# 200:10 Preassigned) &rst ixpk= 200, iat= 298, 287, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 19 GLY HN 20 SER HN 5.00 (# 201:10 Preassigned) &rst ixpk= 201, iat= 280, 287, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 17 CYS HN 20 SER HN 5.00 (# 202:10 Preassigned) &rst ixpk= 202, iat= 253, 287, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 17 CYS HA 20 SER HN 5.00 (# 204:10 Preassigned) &rst ixpk= 204, iat= 255, 287, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 19 GLY HA1 20 SER HN 5.00 (# 205:10 Preassigned) &rst ixpk= 205, iat= -1, 287, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 282, 283, &end # # 20 SER HA 20 SER HN 5.00 (# 206:10 Preassigned) &rst ixpk= 206, iat= 289, 287, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 20 SER HB3 20 SER HN 5.00 (# 207:10 Preassigned) &rst ixpk= 207, iat= 292, 287, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 20 SER HB2 20 SER HN 5.00 (# 208:10 Preassigned) &rst ixpk= 208, iat= 291, 287, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 17 CYS HB3 20 SER HN 5.00 (# 209:10 Preassigned) &rst ixpk= 209, iat= 258, 287, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 18 HIS HB+ 20 SER HN 5.00 (# 210:10 Preassigned) &rst ixpk= 210, iat= -1, 287, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 267, 268, &end # # 17 CYS HB2 20 SER HN 6.00 (# 211:10 Preassigned) &rst ixpk= 211, iat= 257, 287, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 26 THR HN 27 GLN HN 6.00 (# 213:10 Preassigned) &rst ixpk= 213, iat= 358, 372, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 27 GLN HA 27 GLN HN 5.00 (# 214:10 Preassigned) &rst ixpk= 214, iat= 374, 372, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 26 THR HA 27 GLN HN 3.30 (# 215:10 Preassigned) &rst ixpk= 215, iat= 360, 372, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 26 THR HB 27 GLN HN 5.00 (# 216:10 Preassigned) &rst ixpk= 216, iat= 362, 372, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 27 GLN HG1 27 GLN HN 5.00 (# 218:10 Preassigned) &rst ixpk= 218, iat= -1, 372, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 379, 380, &end # # 27 GLN HB2 27 GLN HN 5.00 (# 219:10 Preassigned) &rst ixpk= 219, iat= 376, 372, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 27 GLN HB2 27 GLN HN 5.00 (# 220:10 Preassigned) &rst ixpk= 220, iat= 376, 372, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 26 THR HG21 27 GLN HN 5.00 (# 221:10 Preassigned) &rst ixpk= 221, iat= -1, 372, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 364, 365, 366, &end # # 44 GLN HN 47 PHE HN 5.00 (# 222:10 Preassigned) &rst ixpk= 222, iat= 617, 661, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 48 ALA HN 47 PHE HN 6.00 (# 223:10 Preassigned) &rst ixpk= 223, iat= 681, 661, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 47 PHE HD1 47 PHE HN 5.00 (# 224:10 Preassigned) &rst ixpk= 224, iat= -1, 661, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 669, 677, &end # # 46 PHE HA 47 PHE HN 5.00 (# 226:10 Preassigned) &rst ixpk= 226, iat= 643, 661, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 47 PHE HB3 47 PHE HN 5.00 (# 227:10 Preassigned) &rst ixpk= 227, iat= 666, 661, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 46 PHE HB+ 47 PHE HN 5.00 (# 228:10 Preassigned) &rst ixpk= 228, iat= -1, 661, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 645, 646, &end # # 46 PHE HB- 47 PHE HN 5.00 (# 229:10 Preassigned) &rst ixpk= 229, iat= -1, 661, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 645, 646, &end # # 55 HIS HN 57 GLN HN 5.00 (# 230:10 Preassigned) &rst ixpk= 230, iat= 779, 806, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 58 GLY HN 57 GLN HN 5.00 (# 231:10 Preassigned) &rst ixpk= 231, iat= 823, 806, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 56 CYS HN 57 GLN HN 5.00 (# 232:10 Preassigned) &rst ixpk= 232, iat= 796, 806, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 54 PRO HA 57 GLN HN 5.00 (# 234:10 Preassigned) &rst ixpk= 234, iat= 775, 806, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 57 GLN HA 57 GLN HN 2.70 (# 235:10 Preassigned) &rst ixpk= 235, iat= 808, 806, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 55 HIS HB1 57 GLN HN 6.00 (# 236:10 Preassigned) &rst ixpk= 236, iat= -1, 806, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 783, 784, &end # # 53 CYS HB1 57 GLN HN 6.00 (# 237:10 Preassigned) &rst ixpk= 237, iat= 760, 806, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 57 GLN HG2 57 GLN HN 5.00 (# 238:10 Preassigned) &rst ixpk= 238, iat= -1, 806, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 813, 814, &end # # 52 THR HG21 57 GLN HN 6.00 (# 239:10 Preassigned) &rst ixpk= 239, iat= -1, 806, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 747, 748, 749, &end # # 74 GLY HN 73 HIS HN 5.00 (# 240:10 Preassigned) &rst ixpk= 240, iat=1058,1041, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 72 GLY HN 73 HIS HN 5.00 (# 241:10 Preassigned) &rst ixpk= 241, iat=1034,1041, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 73 HIS HD2 73 HIS HN 5.00 (# 242:10 Preassigned) &rst ixpk= 242, iat=1054,1041, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 75 ARG HN 73 HIS HN 6.00 (# 243:10 Preassigned) &rst ixpk= 243, iat=1065,1041, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 72 GLY HA1 73 HIS HN 5.00 (# 244:10 Preassigned) &rst ixpk= 244, iat= -1,1041, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1036,1037, &end # # 73 HIS HA 73 HIS HN 3.30 (# 245:10 Preassigned) &rst ixpk= 245, iat=1043,1041, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 72 GLY HA2 73 HIS HN 5.00 (# 246:10 Preassigned) &rst ixpk= 246, iat= -1,1041, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1036,1037, &end # # 73 HIS QB 73 HIS HN 3.30 (# 248:10 Preassigned) &rst ixpk= 248, iat= -1,1041, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1=1045,1046, &end # # 73 HIS QB 73 HIS HN 5.00 (# 249:10 Preassigned) &rst ixpk= 249, iat= -1,1041, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1045,1046, &end # # 70 CYS HB2 73 HIS HN 6.00 (# 250:10 Preassigned) &rst ixpk= 250, iat=1011,1041, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 64 LYS HN 65 ASP HN 5.00 (# 251:10 Preassigned) &rst ixpk= 251, iat= 913, 935, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 65 ASP HA 65 ASP HN 5.00 (# 253:10 Preassigned) &rst ixpk= 253, iat= 937, 935, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 64 LYS HA 65 ASP HN 5.00 (# 255:10 Preassigned) &rst ixpk= 255, iat= 915, 935, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 63 ILE HA 65 ASP HN 5.00 (# 256:10 Preassigned) &rst ixpk= 256, iat= 896, 935, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 65 ASP HB2 65 ASP HN 5.00 (# 259:10 Preassigned) &rst ixpk= 259, iat= 939, 935, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 65 ASP HB3 65 ASP HN 5.00 (# 260:10 Preassigned) &rst ixpk= 260, iat= 940, 935, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 64 LYS HB+ 65 ASP HN 5.00 (# 261:10 Preassigned) &rst ixpk= 261, iat= -1, 935, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 917, 918, &end # # 63 ILE HG11 65 ASP HN 6.00 (# 262:10 Preassigned) &rst ixpk= 262, iat= -1, 935, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 904, 905, &end # # 22 ALA HB1 65 ASP HN 6.00 (# 264:10 Preassigned) &rst ixpk= 264, iat= -1, 935, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 309, 310, 311, &end # # 63 ILE HG21 65 ASP HN 5.00 (# 265:10 Preassigned) &rst ixpk= 265, iat= -1, 935, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 900, 901, 902, &end # # 53 CYS HN 52 THR HN 6.00 (# 266:10 Preassigned) &rst ixpk= 266, iat= 755, 741, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 52 THR HA 52 THR HN 5.00 (# 267:10 Preassigned) &rst ixpk= 267, iat= 743, 741, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 52 THR HB 52 THR HN 3.30 (# 268:10 Preassigned) &rst ixpk= 268, iat= 745, 741, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 51 GLN HG1 52 THR HN 5.00 (# 269:10 Preassigned) &rst ixpk= 269, iat= -1, 741, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 731, 732, &end # # 51 GLN HB3 52 THR HN 5.00 (# 270:10 Preassigned) &rst ixpk= 270, iat= 729, 741, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 51 GLN HB2 52 THR HN 5.00 (# 271:10 Preassigned) &rst ixpk= 271, iat= 728, 741, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 52 THR HG21 52 THR HN 5.00 (# 272:10 Preassigned) &rst ixpk= 272, iat= -1, 741, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 747, 748, 749, &end # # 48 ALA HN 49 VAL HN 5.00 (# 275:10 Preassigned) &rst ixpk= 275, iat= 681, 691, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 43 ARG HA 49 VAL HN 5.00 (# 276:10 Preassigned) &rst ixpk= 276, iat= 595, 691, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 49 VAL HA 49 VAL HN 5.00 (# 277:10 Preassigned) &rst ixpk= 277, iat= 693, 691, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 48 ALA HB1 49 VAL HN 5.00 (# 279:10 Preassigned) &rst ixpk= 279, iat= -1, 691, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 685, 686, 687, &end # # 49 VAL MG2 49 VAL HN 5.00 (# 280:10 Preassigned) &rst ixpk= 280, iat= -1, 691, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 701, 702, 703, &end # # 29 GLN HN 62 LEU HN 5.00 (# 281:10 Preassigned) &rst ixpk= 281, iat= 403, 875, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 31 CYS HN 62 LEU HN 5.00 (# 282:10 Preassigned) &rst ixpk= 282, iat= 434, 875, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 61 THR HA 62 LEU HN 3.30 (# 283:10 Preassigned) &rst ixpk= 283, iat= 863, 875, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 62 LEU HA 62 LEU HN 5.00 (# 284:10 Preassigned) &rst ixpk= 284, iat= 877, 875, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 61 THR HB 62 LEU HN 3.30 (# 286:10 Preassigned) &rst ixpk= 286, iat= 865, 875, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 29 GLN HB3 62 LEU HN 5.00 (# 287:10 Preassigned) &rst ixpk= 287, iat= 408, 875, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 29 GLN HB2 62 LEU HN 6.00 (# 288:10 Preassigned) &rst ixpk= 288, iat= 407, 875, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 28 PRO HB2 62 LEU HN 6.00 (# 289:10 Preassigned) &rst ixpk= 289, iat= -1, 875, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 396, 397, &end # # 62 LEU HB3 62 LEU HN 5.00 (# 290:10 Preassigned) &rst ixpk= 290, iat= 880, 875, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 62 LEU HG 62 LEU HN 5.00 (# 291:10 Preassigned) &rst ixpk= 291, iat= 882, 875, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 61 THR HG21 62 LEU HN 5.00 (# 292:10 Preassigned) &rst ixpk= 292, iat= -1, 875, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 867, 868, 869, &end # # 62 LEU HD21 62 LEU HN 5.00 (# 293:10 Preassigned) &rst ixpk= 293, iat= -1, 875, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 888, 889, 890, &end # # 16 VAL HN 18 HIS HN 5.00 (# 294:10 Preassigned) &rst ixpk= 294, iat= 237, 263, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 19 GLY HN 18 HIS HN 5.00 (# 295:10 Preassigned) &rst ixpk= 295, iat= 280, 263, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 17 CYS HA 18 HIS HN 6.00 (# 296:10 Preassigned) &rst ixpk= 296, iat= 255, 263, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 18 HIS HA 18 HIS HN 2.70 (# 297:10 Preassigned) &rst ixpk= 297, iat= 265, 263, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 15 ASP HA 18 HIS HN 5.00 (# 298:10 Preassigned) &rst ixpk= 298, iat= 227, 263, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 18 HIS HB+ 18 HIS HN 5.00 (# 299:10 Preassigned) &rst ixpk= 299, iat= -1, 263, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 267, 268, &end # # 14 CYS HB3 18 HIS HN 6.00 (# 300:10 Preassigned) &rst ixpk= 300, iat= 220, 263, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 17 CYS HB2 18 HIS HN 6.00 (# 301:10 Preassigned) &rst ixpk= 301, iat= 257, 263, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 16 VAL HB 18 HIS HN 6.00 (# 303:10 Preassigned) &rst ixpk= 303, iat= 241, 263, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 16 VAL MG1 18 HIS HN 6.00 (# 304:10 Preassigned) &rst ixpk= 304, iat= -1, 263, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 243, 244, 245, &end # # 69 LYS HN 71 HIS HN 5.00 (# 305:10 Preassigned) &rst ixpk= 305, iat= 985,1017, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 72 GLY HN 71 HIS HN 5.00 (# 306:10 Preassigned) &rst ixpk= 306, iat=1034,1017, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 70 CYS HA 71 HIS HN 5.00 (# 307:10 Preassigned) &rst ixpk= 307, iat=1009,1017, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 71 HIS HA 71 HIS HN 3.30 (# 308:10 Preassigned) &rst ixpk= 308, iat=1019,1017, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 71 HIS HB+ 71 HIS HN 5.00 (# 309:10 Preassigned) &rst ixpk= 309, iat= -1,1017, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1021,1022, &end # # 67 CYS HB3 71 HIS HN 6.00 (# 310:10 Preassigned) &rst ixpk= 310, iat= 966,1017, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 69 LYS HB3 71 HIS HN 6.00 (# 312:10 Preassigned) &rst ixpk= 312, iat= 990,1017, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 33 THR HN 35 HIS HN 5.00 (# 313:10 Preassigned) &rst ixpk= 313, iat= 458, 482, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 36 GLY HN 35 HIS HN 5.00 (# 314:10 Preassigned) &rst ixpk= 314, iat= 499, 482, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 34 CYS HA 35 HIS HN 5.00 (# 316:10 Preassigned) &rst ixpk= 316, iat= 474, 482, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 35 HIS HA 35 HIS HN 2.70 (# 317:10 Preassigned) &rst ixpk= 317, iat= 484, 482, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 33 THR HB 35 HIS HN 6.00 (# 318:10 Preassigned) &rst ixpk= 318, iat= 462, 482, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 35 HIS HB2 35 HIS HN 5.00 (# 319:10 Preassigned) &rst ixpk= 319, iat= 486, 482, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 31 CYS HB3 35 HIS HN 6.00 (# 320:10 Preassigned) &rst ixpk= 320, iat= 439, 482, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 30 THR HG21 35 HIS HN 5.00 (# 322:10 Preassigned) &rst ixpk= 322, iat= -1, 482, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 426, 427, 428, &end # # 38 GLY HN 39 GLN HN 5.00 (# 323:10 Preassigned) &rst ixpk= 323, iat= 517, 524, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 40 VAL HN 39 GLN HN 6.00 (# 324:10 Preassigned) &rst ixpk= 324, iat= 541, 524, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 37 SER HN 39 GLN HN 6.00 (# 325:10 Preassigned) &rst ixpk= 325, iat= 506, 524, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 39 GLN HA 39 GLN HN 5.00 (# 326:10 Preassigned) &rst ixpk= 326, iat= 526, 524, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 37 SER HA 39 GLN HN 6.00 (# 328:10 Preassigned) &rst ixpk= 328, iat= 508, 524, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 38 GLY HA1 39 GLN HN 5.00 (# 329:10 Preassigned) &rst ixpk= 329, iat= -1, 524, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 519, 520, &end # # 38 GLY HA2 39 GLN HN 5.00 (# 330:10 Preassigned) &rst ixpk= 330, iat= -1, 524, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 519, 520, &end # # 34 CYS HB2 39 GLN HN 5.00 (# 331:10 Preassigned) &rst ixpk= 331, iat= 476, 524, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 39 GLN HB3 39 GLN HN 5.00 (# 332:10 Preassigned) &rst ixpk= 332, iat= 529, 524, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 39 GLN HG1 39 GLN HN 5.00 (# 333:10 Preassigned) &rst ixpk= 333, iat= -1, 524, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 531, 532, &end # # 39 GLN HG2 39 GLN HN 5.00 (# 334:10 Preassigned) &rst ixpk= 334, iat= -1, 524, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 531, 532, &end # # 40 VAL HN 41 GLN HN 6.00 (# 335:10 Preassigned) &rst ixpk= 335, iat= 541, 557, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 40 VAL HA 41 GLN HN 3.30 (# 337:10 Preassigned) &rst ixpk= 337, iat= 543, 557, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 41 GLN HG2 41 GLN HN 5.00 (# 338:10 Preassigned) &rst ixpk= 338, iat= -1, 557, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 564, 565, &end # # 40 VAL HB 41 GLN HN 3.30 (# 339:10 Preassigned) &rst ixpk= 339, iat= 545, 557, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 41 GLN QB 41 GLN HN 3.30 (# 340:10 Preassigned) &rst ixpk= 340, iat= -1, 557, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 561, 562, &end # # 40 VAL MG1 41 GLN HN 5.00 (# 341:10 Preassigned) &rst ixpk= 341, iat= -1, 557, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 547, 548, 549, &end # # 40 VAL MG2 41 GLN HN 5.00 (# 342:10 Preassigned) &rst ixpk= 342, iat= -1, 557, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 551, 552, 553, &end # # 34 CYS HN 33 THR HN 3.30 (# 343:10 Preassigned) &rst ixpk= 343, iat= 472, 458, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 32 PRO HA 33 THR HN 5.00 (# 345:10 Preassigned) &rst ixpk= 345, iat= 454, 458, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 33 THR HB 33 THR HN 5.00 (# 346:10 Preassigned) &rst ixpk= 346, iat= 462, 458, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 33 THR HA 33 THR HN 5.00 (# 347:10 Preassigned) &rst ixpk= 347, iat= 460, 458, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 32 PRO HD1 33 THR HN 5.00 (# 348:10 Preassigned) &rst ixpk= 348, iat= -1, 458, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 445, 446, &end # # 55 HIS HB1 33 THR HN 6.00 (# 349:10 Preassigned) &rst ixpk= 349, iat= -1, 458, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 783, 784, &end # # 31 CYS HB3 33 THR HN 6.00 (# 350:10 Preassigned) &rst ixpk= 350, iat= 439, 458, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 32 PRO HB2 33 THR HN 5.00 (# 352:10 Preassigned) &rst ixpk= 352, iat= -1, 458, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 451, 452, &end # # 33 THR HG21 33 THR HN 5.00 (# 353:10 Preassigned) &rst ixpk= 353, iat= -1, 458, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 464, 465, 466, &end # # 76 VAL HN 12 GLU HN 5.00 (# 355:10 Preassigned) &rst ixpk= 355, iat=1089, 185, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 13 GLU HN 12 GLU HN 5.00 (# 356:10 Preassigned) &rst ixpk= 356, iat= 200, 185, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 11 LEU HN 12 GLU HN 6.00 (# 357:10 Preassigned) &rst ixpk= 357, iat= 166, 185, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 75 ARG HA 12 GLU HN 6.00 (# 358:10 Preassigned) &rst ixpk= 358, iat=1067, 185, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 12 GLU HA 12 GLU HN 5.00 (# 360:10 Preassigned) &rst ixpk= 360, iat= 187, 185, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 77 GLU HA 12 GLU HN 5.00 (# 361:10 Preassigned) &rst ixpk= 361, iat=1107, 185, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 12 GLU HG1 12 GLU HN 5.00 (# 362:10 Preassigned) &rst ixpk= 362, iat= -1, 185, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 192, 193, &end # # 12 GLU HB1 12 GLU HN 5.00 (# 363:10 Preassigned) &rst ixpk= 363, iat= -1, 185, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 189, 190, &end # # 78 ARG HB+ 12 GLU HN 5.00 (# 364:10 Preassigned) &rst ixpk= 364, iat= -1, 185, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1124,1125, &end # # 11 LEU HB2 12 GLU HN 5.00 (# 365:10 Preassigned) &rst ixpk= 365, iat= 170, 185, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 11 LEU HB3 12 GLU HN 5.00 (# 367:10 Preassigned) &rst ixpk= 367, iat= 171, 185, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 11 LEU HD11 12 GLU HN 5.00 (# 368:10 Preassigned) &rst ixpk= 368, iat= -1, 185, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 175, 176, 177, &end # # 11 LEU HD21 12 GLU HN 5.00 (# 369:10 Preassigned) &rst ixpk= 369, iat= -1, 185, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 179, 180, 181, &end # # 60 GLY HN 59 ARG HN 5.00 (# 370:10 Preassigned) &rst ixpk= 370, iat= 854, 830, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 58 GLY HN 59 ARG HN 5.00 (# 371:10 Preassigned) &rst ixpk= 371, iat= 823, 830, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 61 THR HN 59 ARG HN 6.00 (# 372:10 Preassigned) &rst ixpk= 372, iat= 861, 830, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 58 GLY HA1 59 ARG HN 5.00 (# 373:10 Preassigned) &rst ixpk= 373, iat= -1, 830, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 825, 826, &end # # 59 ARG HA 59 ARG HN 5.00 (# 374:10 Preassigned) &rst ixpk= 374, iat= 832, 830, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 59 ARG HD1 59 ARG HN 5.00 (# 375:10 Preassigned) &rst ixpk= 375, iat= -1, 830, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 840, 841, &end # # 57 GLN HB2 59 ARG HN 6.00 (# 376:10 Preassigned) &rst ixpk= 376, iat= 810, 830, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 59 ARG QB 59 ARG HN 3.30 (# 377:10 Preassigned) &rst ixpk= 377, iat= -1, 830, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 834, 835, &end # # 59 ARG HG1 59 ARG HN 5.00 (# 378:10 Preassigned) &rst ixpk= 378, iat= -1, 830, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 837, 838, &end # # 59 ARG HG2 59 ARG HN 5.00 (# 379:10 Preassigned) &rst ixpk= 379, iat= -1, 830, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 837, 838, &end # # 52 THR HG21 59 ARG HN 6.00 (# 380:10 Preassigned) &rst ixpk= 380, iat= -1, 830, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 747, 748, 749, &end # # 62 LEU HN 29 GLN HN 5.00 (# 381:10 Preassigned) &rst ixpk= 381, iat= 875, 403, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 61 THR HA 29 GLN HN 6.00 (# 383:10 Preassigned) &rst ixpk= 383, iat= 863, 403, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 29 GLN HA 29 GLN HN 5.00 (# 384:10 Preassigned) &rst ixpk= 384, iat= 405, 403, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 28 PRO HA 29 GLN HN 3.30 (# 385:10 Preassigned) &rst ixpk= 385, iat= 399, 403, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 63 ILE HA 29 GLN HN 6.00 (# 386:10 Preassigned) &rst ixpk= 386, iat= 896, 403, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 28 PRO HD1 29 GLN HN 5.00 (# 387:10 Preassigned) &rst ixpk= 387, iat= -1, 403, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 390, 391, &end # # 29 GLN HG1 29 GLN HN 5.00 (# 388:10 Preassigned) &rst ixpk= 388, iat= -1, 403, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 410, 411, &end # # 29 GLN HB3 29 GLN HN 5.00 (# 389:10 Preassigned) &rst ixpk= 389, iat= 408, 403, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 29 GLN HB2 29 GLN HN 5.00 (# 390:10 Preassigned) &rst ixpk= 390, iat= 407, 403, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 28 PRO HB2 29 GLN HN 5.00 (# 391:10 Preassigned) &rst ixpk= 391, iat= -1, 403, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 396, 397, &end # # 62 LEU HB3 29 GLN HN 5.00 (# 392:10 Preassigned) &rst ixpk= 392, iat= 880, 403, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 61 THR HG21 29 GLN HN 6.00 (# 393:10 Preassigned) &rst ixpk= 393, iat= -1, 403, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 867, 868, 869, &end # # 63 ILE HD11 29 GLN HN 6.00 (# 394:10 Preassigned) &rst ixpk= 394, iat= -1, 403, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 907, 908, 909, &end # # 52 THR HN 51 GLN HN 5.00 (# 395:10 Preassigned) &rst ixpk= 395, iat= 741, 724, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 39 GLN HA 51 GLN HN 6.00 (# 396:10 Preassigned) &rst ixpk= 396, iat= 526, 724, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 50 GLN HA 51 GLN HN 3.30 (# 397:10 Preassigned) &rst ixpk= 397, iat= 709, 724, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 51 GLN HG1 51 GLN HN 5.00 (# 398:10 Preassigned) &rst ixpk= 398, iat= -1, 724, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 731, 732, &end # # 40 VAL MG1 51 GLN HN 6.00 (# 401:10 Preassigned) &rst ixpk= 401, iat= -1, 724, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 547, 548, 549, &end # # 40 VAL MG2 51 GLN HN 5.00 (# 402:10 Preassigned) &rst ixpk= 402, iat= -1, 724, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 551, 552, 553, &end # # 29 GLN HN 30 THR HN 6.00 (# 403:10 Preassigned) &rst ixpk= 403, iat= 403, 420, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 30 THR HA 30 THR HN 5.00 (# 406:10 Preassigned) &rst ixpk= 406, iat= 422, 420, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 29 GLN HB3 30 THR HN 5.00 (# 407:10 Preassigned) &rst ixpk= 407, iat= 408, 420, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 29 GLN HB2 30 THR HN 6.00 (# 408:10 Preassigned) &rst ixpk= 408, iat= 407, 420, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 30 THR HG21 30 THR HN 6.00 (# 409:10 Preassigned) &rst ixpk= 409, iat= -1, 420, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 426, 427, 428, &end # # 14 CYS HN 13 GLU HN 6.00 (# 412:10 Preassigned) &rst ixpk= 412, iat= 215, 200, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 12 GLU HA 13 GLU HN 3.30 (# 414:10 Preassigned) &rst ixpk= 414, iat= 187, 200, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 13 GLU HA 13 GLU HN 5.00 (# 415:10 Preassigned) &rst ixpk= 415, iat= 202, 200, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 13 GLU HG1 13 GLU HN 5.00 (# 416:10 Preassigned) &rst ixpk= 416, iat= -1, 200, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 207, 208, &end # # 12 GLU HB1 13 GLU HN 3.30 (# 417:10 Preassigned) &rst ixpk= 417, iat= -1, 200, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 189, 190, &end # # 42 MET HN 43 ARG HN 6.00 (# 419:10 Preassigned) &rst ixpk= 419, iat= 574, 593, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 42 MET HA 43 ARG HN 5.00 (# 421:10 Preassigned) &rst ixpk= 421, iat= 576, 593, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 43 ARG HA 43 ARG HN 5.00 (# 422:10 Preassigned) &rst ixpk= 422, iat= 595, 593, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 42 MET HE1 43 ARG HN 5.00 (# 423:10 Preassigned) &rst ixpk= 423, iat= -1, 593, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 587, 588, 589, &end # # 43 ARG HB- 43 ARG HN 5.00 (# 424:10 Preassigned) &rst ixpk= 424, iat= -1, 593, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 597, 598, &end # # 43 ARG HG1 43 ARG HN 6.00 (# 426:10 Preassigned) &rst ixpk= 426, iat= -1, 593, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 600, 601, &end # # 4 LYS HA 5 GLU HN 5.00 (# 428:10 Preassigned) &rst ixpk= 428, iat= 41, 61, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 5 GLU HB1 5 GLU HN 5.00 (# 429:10 Preassigned) &rst ixpk= 429, iat= -1, 61, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 65, 66, &end # # 22 ALA HA 23 LYS HN 3.30 (# 431:10 Preassigned) &rst ixpk= 431, iat= 307, 315, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 23 LYS HA 23 LYS HN 5.00 (# 432:10 Preassigned) &rst ixpk= 432, iat= 317, 315, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 17 CYS HB3 23 LYS HN 6.00 (# 434:10 Preassigned) &rst ixpk= 434, iat= 258, 315, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 17 CYS HB2 23 LYS HN 6.00 (# 436:10 Preassigned) &rst ixpk= 436, iat= 257, 315, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 23 LYS QB 23 LYS HN 3.30 (# 438:10 Preassigned) &rst ixpk= 438, iat= -1, 315, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 319, 320, &end # # 23 LYS HG1 23 LYS HN 5.00 (# 439:10 Preassigned) &rst ixpk= 439, iat= -1, 315, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 322, 323, &end # # 22 ALA HB1 23 LYS HN 5.00 (# 440:10 Preassigned) &rst ixpk= 440, iat= -1, 315, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 309, 310, 311, &end # # 63 ILE HG21 23 LYS HN 5.00 (# 441:10 Preassigned) &rst ixpk= 441, iat= -1, 315, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 900, 901, 902, &end # # 68 ASN HN 69 LYS HN 5.00 (# 442:10 Preassigned) &rst ixpk= 442, iat= 971, 985, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 70 CYS HN 69 LYS HN 5.00 (# 443:10 Preassigned) &rst ixpk= 443, iat=1007, 985, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 68 ASN HA 69 LYS HN 5.00 (# 445:10 Preassigned) &rst ixpk= 445, iat= 973, 985, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 69 LYS HA 69 LYS HN 5.00 (# 446:10 Preassigned) &rst ixpk= 446, iat= 987, 985, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 67 CYS HA 69 LYS HN 6.00 (# 447:10 Preassigned) &rst ixpk= 447, iat= 963, 985, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 67 CYS HB3 69 LYS HN 6.00 (# 448:10 Preassigned) &rst ixpk= 448, iat= 966, 985, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 68 ASN HB1 69 LYS HN 5.00 (# 449:10 Preassigned) &rst ixpk= 449, iat= -1, 985, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 975, 976, &end # # 69 LYS HB2 69 LYS HN 5.00 (# 450:10 Preassigned) &rst ixpk= 450, iat= 989, 985, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 69 LYS HB3 69 LYS HN 5.00 (# 451:10 Preassigned) &rst ixpk= 451, iat= 990, 985, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 69 LYS HG1 69 LYS HN 6.00 (# 452:10 Preassigned) &rst ixpk= 452, iat= -1, 985, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 992, 993, &end # # 17 CYS HN 16 VAL HN 3.30 (# 454:10 Preassigned) &rst ixpk= 454, iat= 253, 237, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 15 ASP HA 16 VAL HN 6.00 (# 455:10 Preassigned) &rst ixpk= 455, iat= 227, 237, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 14 CYS HA 16 VAL HN 6.00 (# 456:10 Preassigned) &rst ixpk= 456, iat= 217, 237, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 16 VAL HA 16 VAL HN 5.00 (# 457:10 Preassigned) &rst ixpk= 457, iat= 239, 237, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 15 ASP HB3 16 VAL HN 6.00 (# 458:10 Preassigned) &rst ixpk= 458, iat= 230, 237, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 14 CYS HB2 16 VAL HN 6.00 (# 459:10 Preassigned) &rst ixpk= 459, iat= 219, 237, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 16 VAL HB 16 VAL HN 3.30 (# 460:10 Preassigned) &rst ixpk= 460, iat= 241, 237, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 16 VAL MG1 16 VAL HN 5.00 (# 462:10 Preassigned) &rst ixpk= 462, iat= -1, 237, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 243, 244, 245, &end # # 17 CYS HA 16 VAL HN 6.00 (# 463:10 Preassigned) &rst ixpk= 463, iat= 255, 237, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 76 VAL HA 77 GLU HN 3.30 (# 464:10 Preassigned) &rst ixpk= 464, iat=1091,1105, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 77 GLU HG1 77 GLU HN 5.00 (# 465:10 Preassigned) &rst ixpk= 465, iat= -1,1105, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1112,1113, &end # # 76 VAL HB 77 GLU HN 5.00 (# 466:10 Preassigned) &rst ixpk= 466, iat=1093,1105, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 76 VAL MGY 77 GLU HN 5.00 (# 468:10 Preassigned) &rst ixpk= 468, iat= -1,1105, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1095,1096,1097,1099,1100,1101, &end # # 49 VAL HA 50 GLN HN 3.30 (# 471:10 Preassigned) &rst ixpk= 471, iat= 693, 707, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 50 GLN HB+ 50 GLN HN 5.00 (# 472:10 Preassigned) &rst ixpk= 472, iat= -1, 707, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 711, 712, &end # # 50 GLN HB- 50 GLN HN 5.00 (# 473:10 Preassigned) &rst ixpk= 473, iat= -1, 707, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 711, 712, &end # # 49 VAL MG2 50 GLN HN 5.00 (# 474:10 Preassigned) &rst ixpk= 474, iat= -1, 707, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 701, 702, 703, &end # # 5 GLU HA 6 ILE HN 3.30 (# 476:10 Preassigned) &rst ixpk= 476, iat= 63, 76, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 6 ILE HA 6 ILE HN 6.00 (# 477:10 Preassigned) &rst ixpk= 477, iat= 78, 76, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 6 ILE HG11 6 ILE HN 5.00 (# 479:10 Preassigned) &rst ixpk= 479, iat= -1, 76, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 86, 87, &end # # 6 ILE HG12 6 ILE HN 5.00 (# 480:10 Preassigned) &rst ixpk= 480, iat= -1, 76, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 86, 87, &end # # 6 ILE HD11 6 ILE HN 6.00 (# 481:10 Preassigned) &rst ixpk= 481, iat= -1, 76, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 89, 90, 91, &end # # 63 ILE HA 63 ILE HN 5.00 (# 482:10 Preassigned) &rst ixpk= 482, iat= 896, 894, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 62 LEU HN 63 ILE HN 6.00 (# 483:10 Preassigned) &rst ixpk= 483, iat= 875, 894, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 62 LEU HB2 63 ILE HN 5.00 (# 486:10 Preassigned) &rst ixpk= 486, iat= 879, 894, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 63 ILE HD11 63 ILE HN 5.00 (# 487:10 Preassigned) &rst ixpk= 487, iat= -1, 894, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 907, 908, 909, &end # # 43 ARG HN 42 MET HN 6.00 (# 489:10 Preassigned) &rst ixpk= 489, iat= 593, 574, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 50 GLN HN 42 MET HN 5.00 (# 490:10 Preassigned) &rst ixpk= 490, iat= 707, 574, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 41 GLN HA 42 MET HN 3.30 (# 491:10 Preassigned) &rst ixpk= 491, iat= 559, 574, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 42 MET HA 42 MET HN 5.00 (# 492:10 Preassigned) &rst ixpk= 492, iat= 576, 574, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 42 MET HG1 42 MET HN 5.00 (# 493:10 Preassigned) &rst ixpk= 493, iat= -1, 574, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 581, 582, &end # # 41 GLN HG2 42 MET HN 5.00 (# 494:10 Preassigned) &rst ixpk= 494, iat= -1, 574, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 564, 565, &end # # 40 VAL MG1 42 MET HN 6.00 (# 497:10 Preassigned) &rst ixpk= 497, iat= -1, 574, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 547, 548, 549, &end # # 11 LEU HA 11 LEU HN 5.00 (# 498:10 Preassigned) &rst ixpk= 498, iat= 168, 166, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 10 THR HB 11 LEU HN 5.00 (# 500:10 Preassigned) &rst ixpk= 500, iat= 156, 166, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 11 LEU HB3 11 LEU HN 5.00 (# 503:10 Preassigned) &rst ixpk= 503, iat= 171, 166, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 11 LEU HD11 11 LEU HN 5.00 (# 504:10 Preassigned) &rst ixpk= 504, iat= -1, 166, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 175, 176, 177, &end # # 67 CYS HA 67 CYS HN 5.00 (# 507:10 Preassigned) &rst ixpk= 507, iat= 963, 961, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 67 CYS HB3 67 CYS HN 5.00 (# 508:10 Preassigned) &rst ixpk= 508, iat= 966, 961, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 67 CYS HB2 67 CYS HN 5.00 (# 509:10 Preassigned) &rst ixpk= 509, iat= 965, 961, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 66 PRO HG1 67 CYS HN 5.00 (# 510:10 Preassigned) &rst ixpk= 510, iat= -1, 961, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 951, 952, &end # # 66 PRO HB2 67 CYS HN 5.00 (# 511:10 Preassigned) &rst ixpk= 511, iat= -1, 961, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 954, 955, &end # # 63 ILE HG21 67 CYS HN 5.00 (# 512:10 Preassigned) &rst ixpk= 512, iat= -1, 961, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 900, 901, 902, &end # # 78 ARG HA 79 SER HN 3.30 (# 514:10 Preassigned) &rst ixpk= 514, iat=1122,1144, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 79 SER HA 79 SER HN 5.00 (# 515:10 Preassigned) &rst ixpk= 515, iat=1146,1144, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 79 SER HB1 79 SER HN 5.00 (# 516:10 Preassigned) &rst ixpk= 516, iat= -1,1144, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1148,1149, &end # # 78 ARG HG1 79 SER HN 5.00 (# 517:10 Preassigned) &rst ixpk= 517, iat= -1,1144, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1127,1128, &end # # 78 ARG HB- 79 SER HN 5.00 (# 518:10 Preassigned) &rst ixpk= 518, iat= -1,1144, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1124,1125, &end # # 47 PHE HN 48 ALA HN 6.00 (# 519:10 Preassigned) &rst ixpk= 519, iat= 661, 681, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 47 PHE HB3 48 ALA HN 5.00 (# 521:10 Preassigned) &rst ixpk= 521, iat= 666, 681, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 47 PHE HB2 48 ALA HN 6.00 (# 522:10 Preassigned) &rst ixpk= 522, iat= 665, 681, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 48 ALA HB1 48 ALA HN 5.00 (# 523:10 Preassigned) &rst ixpk= 523, iat= -1, 681, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 685, 686, 687, &end # # 43 ARG HA 44 GLN HN 5.00 (# 526:10 Preassigned) &rst ixpk= 526, iat= 595, 617, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 44 GLN HA 44 GLN HN 6.00 (# 527:10 Preassigned) &rst ixpk= 527, iat= 619, 617, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 44 GLN HB2 44 GLN HN 5.00 (# 529:10 Preassigned) &rst ixpk= 529, iat= 621, 617, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 43 ARG HB+ 44 GLN HN 5.00 (# 530:10 Preassigned) &rst ixpk= 530, iat= -1, 617, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 597, 598, &end # # 43 ARG HG1 44 GLN HN 6.00 (# 532:10 Preassigned) &rst ixpk= 532, iat= -1, 617, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 600, 601, &end # # 10 THR HN 78 ARG HN 6.00 (# 533:10 Preassigned) &rst ixpk= 533, iat= 152,1120, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 79 SER HN 78 ARG HN 6.00 (# 534:10 Preassigned) &rst ixpk= 534, iat=1144,1120, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 78 ARG HA 78 ARG HN 5.00 (# 537:10 Preassigned) &rst ixpk= 537, iat=1122,1120, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 77 GLU HG1 78 ARG HN 5.00 (# 538:10 Preassigned) &rst ixpk= 538, iat= -1,1120, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1112,1113, &end # # 78 ARG HB- 78 ARG HN 5.00 (# 541:10 Preassigned) &rst ixpk= 541, iat= -1,1120, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1124,1125, &end # # 11 LEU HD21 78 ARG HN 6.00 (# 542:10 Preassigned) &rst ixpk= 542, iat= -1,1120, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 179, 180, 181, &end # # 56 CYS HN 55 HIS HN 3.30 (# 543:10 Preassigned) &rst ixpk= 543, iat= 796, 779, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 57 GLN HN 55 HIS HN 5.00 (# 544:10 Preassigned) &rst ixpk= 544, iat= 806, 779, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 55 HIS HA 55 HIS HN 5.00 (# 546:10 Preassigned) &rst ixpk= 546, iat= 781, 779, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 54 PRO HA 55 HIS HN 5.00 (# 547:10 Preassigned) &rst ixpk= 547, iat= 775, 779, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 53 CYS HA 55 HIS HN 6.00 (# 548:10 Preassigned) &rst ixpk= 548, iat= 757, 779, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 54 PRO HD1 55 HIS HN 5.00 (# 549:10 Preassigned) &rst ixpk= 549, iat= -1, 779, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 766, 767, &end # # 55 HIS HB1 55 HIS HN 5.00 (# 551:10 Preassigned) &rst ixpk= 551, iat= -1, 779, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 783, 784, &end # # 53 CYS HB1 55 HIS HN 6.00 (# 552:10 Preassigned) &rst ixpk= 552, iat= 760, 779, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 55 HIS HB2 55 HIS HN 5.00 (# 553:10 Preassigned) &rst ixpk= 553, iat= 783, 779, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 54 PRO HB2 55 HIS HN 5.00 (# 554:10 Preassigned) &rst ixpk= 554, iat= -1, 779, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 772, 773, &end # # 54 PRO HG1 55 HIS HN 5.00 (# 555:10 Preassigned) &rst ixpk= 555, iat= -1, 779, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 769, 770, &end # # 33 THR HG21 55 HIS HN 6.00 (# 556:10 Preassigned) &rst ixpk= 556, iat= -1, 779, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 464, 465, 466, &end # # 21 GLY HN 22 ALA HN 5.00 (# 558:10 Preassigned) &rst ixpk= 558, iat= 298, 305, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 20 SER HN 22 ALA HN 6.00 (# 560:10 Preassigned) &rst ixpk= 560, iat= 287, 305, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 22 ALA HA 22 ALA HN 5.00 (# 563:10 Preassigned) &rst ixpk= 563, iat= 307, 305, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 20 SER HA 22 ALA HN 6.00 (# 564:10 Preassigned) &rst ixpk= 564, iat= 289, 305, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 20 SER HB3 22 ALA HN 5.00 (# 565:10 Preassigned) &rst ixpk= 565, iat= 292, 305, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 21 GLY HA1 22 ALA HN 5.00 (# 566:10 Preassigned) &rst ixpk= 566, iat= -1, 305, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 300, 301, &end # # 17 CYS HB3 22 ALA HN 5.00 (# 567:10 Preassigned) &rst ixpk= 567, iat= 258, 305, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 21 GLY HA2 22 ALA HN 5.00 (# 568:10 Preassigned) &rst ixpk= 568, iat= -1, 305, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 300, 301, &end # # 17 CYS HB2 22 ALA HN 5.00 (# 569:10 Preassigned) &rst ixpk= 569, iat= 257, 305, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 63 ILE HD11 22 ALA HN 6.00 (# 572:10 Preassigned) &rst ixpk= 572, iat= -1, 305, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 907, 908, 909, &end # # 63 ILE HG21 22 ALA HN 6.00 (# 573:10 Preassigned) &rst ixpk= 573, iat= -1, 305, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 900, 901, 902, &end # # 7 ARG HA 8 ILE HN 3.30 (# 575:10 Preassigned) &rst ixpk= 575, iat= 97, 119, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 8 ILE HB 8 ILE HN 5.00 (# 576:10 Preassigned) &rst ixpk= 576, iat= 123, 119, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 7 ARG HG1 8 ILE HN 5.00 (# 578:10 Preassigned) &rst ixpk= 578, iat= -1, 119, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 102, 103, &end # # 8 ILE HG12 8 ILE HN 5.00 (# 579:10 Preassigned) &rst ixpk= 579, iat= -1, 119, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 129, 130, &end # # 6 ILE HG21 8 ILE HN 5.00 (# 580:10 Preassigned) &rst ixpk= 580, iat= -1, 119, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 82, 83, 84, &end # # 69 LYS HN 68 ASN HN 5.00 (# 581:10 Preassigned) &rst ixpk= 581, iat= 985, 971, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 68 ASN HA 68 ASN HN 5.00 (# 583:10 Preassigned) &rst ixpk= 583, iat= 973, 971, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 67 CYS HA 68 ASN HN 5.00 (# 585:10 Preassigned) &rst ixpk= 585, iat= 963, 971, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 68 ASN HB1 68 ASN HN 5.00 (# 586:10 Preassigned) &rst ixpk= 586, iat= -1, 971, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 975, 976, &end # # 7 ARG HA 7 ARG HN 6.00 (# 590:10 Preassigned) &rst ixpk= 590, iat= 97, 95, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 6 ILE HA 7 ARG HN 5.00 (# 591:10 Preassigned) &rst ixpk= 591, iat= 78, 95, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 6 ILE HG11 7 ARG HN 6.00 (# 593:10 Preassigned) &rst ixpk= 593, iat= -1, 95, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 86, 87, &end # # 6 ILE HG21 7 ARG HN 6.00 (# 594:10 Preassigned) &rst ixpk= 594, iat= -1, 95, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 82, 83, 84, &end # # 65 ASP HN 64 LYS HN 5.00 (# 596:10 Preassigned) &rst ixpk= 596, iat= 935, 913, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 64 LYS HA 64 LYS HN 5.00 (# 597:10 Preassigned) &rst ixpk= 597, iat= 915, 913, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 63 ILE HA 64 LYS HN 5.00 (# 598:10 Preassigned) &rst ixpk= 598, iat= 896, 913, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 64 LYS HB+ 64 LYS HN 5.00 (# 599:10 Preassigned) &rst ixpk= 599, iat= -1, 913, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 917, 918, &end # # 64 LYS HG1 64 LYS HN 6.00 (# 600:10 Preassigned) &rst ixpk= 600, iat= -1, 913, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 920, 921, &end # # 63 ILE HD11 64 LYS HN 6.00 (# 601:10 Preassigned) &rst ixpk= 601, iat= -1, 913, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 907, 908, 909, &end # # 63 ILE HG21 64 LYS HN 5.00 (# 602:10 Preassigned) &rst ixpk= 602, iat= -1, 913, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 900, 901, 902, &end # # 14 CYS HN 15 ASP HN 6.00 (# 603:10 Preassigned) &rst ixpk= 603, iat= 215, 225, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 17 CYS HN 15 ASP HN 6.00 (# 604:10 Preassigned) &rst ixpk= 604, iat= 253, 225, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 15 ASP HA 15 ASP HN 5.00 (# 605:10 Preassigned) &rst ixpk= 605, iat= 227, 225, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 14 CYS HB3 15 ASP HN 5.00 (# 607:10 Preassigned) &rst ixpk= 607, iat= 220, 225, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 15 ASP HB2 15 ASP HN 5.00 (# 608:10 Preassigned) &rst ixpk= 608, iat= 229, 225, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 15 ASP HB3 15 ASP HN 5.00 (# 609:10 Preassigned) &rst ixpk= 609, iat= 230, 225, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 14 CYS HB2 15 ASP HN 5.00 (# 610:10 Preassigned) &rst ixpk= 610, iat= 219, 225, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 13 GLU HB2 15 ASP HN 5.00 (# 611:10 Preassigned) &rst ixpk= 611, iat= -1, 225, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 204, 205, &end # # 76 VAL MGY 15 ASP HN 5.00 (# 612:10 Preassigned) &rst ixpk= 612, iat= -1, 225, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1095,1096,1097,1099,1100,1101, &end # # 76 VAL HN 14 CYS HN 6.00 (# 624:10 Preassigned) &rst ixpk= 624, iat=1089, 215, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 13 GLU HN 14 CYS HN 6.00 (# 625:10 Preassigned) &rst ixpk= 625, iat= 200, 215, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 75 ARG HA 14 CYS HN 5.00 (# 626:10 Preassigned) &rst ixpk= 626, iat=1067, 215, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 13 GLU HA 14 CYS HN 3.30 (# 628:10 Preassigned) &rst ixpk= 628, iat= 202, 215, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 14 CYS HA 14 CYS HN 5.00 (# 629:10 Preassigned) &rst ixpk= 629, iat= 217, 215, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 74 GLY HA2 14 CYS HN 6.00 (# 630:10 Preassigned) &rst ixpk= 630, iat= -1, 215, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1=1060,1061, &end # # 14 CYS HB3 14 CYS HN 5.00 (# 631:10 Preassigned) &rst ixpk= 631, iat= 220, 215, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 75 ARG HB3 14 CYS HN 6.00 (# 634:10 Preassigned) &rst ixpk= 634, iat=1070, 215, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 76 VAL MGY 14 CYS HN 6.00 (# 635:10 Preassigned) &rst ixpk= 635, iat= -1, 215, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1095,1096,1097,1099,1100,1101, &end # # 72 GLY HN 74 GLY HN 6.00 (# 677:10 Preassigned) &rst ixpk= 677, iat=1034,1058, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 61 THR HA 31 CYS HN 3.30 (# 5390:19 Unique) &rst ixpk= 5390, iat= 863, 434, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 31 CYS HA 31 CYS HN 5.00 (# 5392:19 Unique) &rst ixpk= 5392, iat= 436, 434, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 30 THR HA 31 CYS HN 2.70 (# 5393:19 Unique) &rst ixpk= 5393, iat= 422, 434, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 31 CYS HB3 31 CYS HN 5.00 (# 5394:19 Unique) &rst ixpk= 5394, iat= 439, 434, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 31 CYS HB2 31 CYS HN 5.00 (# 5395:19 Unique) &rst ixpk= 5395, iat= 438, 434, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 30 THR HG21 31 CYS HN 5.00 (# 5396:19 Unique) &rst ixpk= 5396, iat= -1, 434, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 426, 427, 428, &end # # 62 LEU HN 31 CYS HN 6.00 (# 5505:19 Unique) &rst ixpk= 5505, iat= 875, 434, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 40 VAL HN 53 CYS HN 5.00 (# 5638:19 Unique) &rst ixpk= 5638, iat= 541, 755, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 58 GLY HA1 53 CYS HN 5.00 (# 5641:19 Unique) &rst ixpk= 5641, iat= -1, 755, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 825, 826, &end # # 53 CYS HA 53 CYS HN 5.00 (# 5642:19 Unique) &rst ixpk= 5642, iat= 757, 755, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 19-2:5644 53 CYS HN 5.00 (# 5644:19 Single Ambig) &rst ixpk= 5644, iat= 745, 755, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 53 CYS HB1 53 CYS HN 5.00 (# 5645:19 Unique) &rst ixpk= 5645, iat= 760, 755, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 19-2:5646 53 CYS HN 8.00 (# 5646:19 Single Ambig) &rst ixpk= 5646, iat= 438, 755, r1= 1.30, r2= 1.80, r3= 8.00, r4= 8.50, &end # # 52 THR HG21 53 CYS HN 5.00 (# 5647:19 Unique) &rst ixpk= 5647, iat= -1, 755, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 747, 748, 749, &end # # 40 VAL MG1 53 CYS HN 6.00 (# 5648:19 Unique) &rst ixpk= 5648, iat= -1, 755, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 547, 548, 549, &end # # 39 GLN HA 53 CYS HN 5.00 (# 5770:19 Unique) &rst ixpk= 5770, iat= 526, 755, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 52 THR HA 53 CYS HN 3.30 (# 5771:19 Unique) &rst ixpk= 5771, iat= 743, 755, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 53 CYS HB2 53 CYS HN 3.30 (# 5773:19 Unique) &rst ixpk= 5773, iat= 759, 755, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 76 VAL HN 14 CYS HN 5.00 (# 6058:19 Unique) &rst ixpk= 6058, iat=1089, 215, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 75 ARG HA 14 CYS HN 5.00 (# 6060:19 Unique) &rst ixpk= 6060, iat=1067, 215, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 13 GLU HA 14 CYS HN 3.30 (# 6062:19 Unique) &rst ixpk= 6062, iat= 202, 215, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 14 CYS HB3 14 CYS HN 5.00 (# 6063:19 Unique) &rst ixpk= 6063, iat= 220, 215, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 19-2:6064 14 CYS HN 3.30 (# 6064:19 Single Ambig) &rst ixpk= 6064, iat= 219, 215, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 13 GLU HB2 14 CYS HN 5.00 (# 6065:19 Unique) &rst ixpk= 6065, iat= -1, 215, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 204, 205, &end # # 15 ASP HA 15 ASP HN 5.00 (# 6313:19 Unique) &rst ixpk= 6313, iat= 227, 225, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 14 CYS HA 15 ASP HN 3.30 (# 6314:19 Unique) &rst ixpk= 6314, iat= 217, 225, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 15 ASP HB2 15 ASP HN 5.00 (# 6316:19 Unique) &rst ixpk= 6316, iat= 229, 225, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 15 ASP HB3 15 ASP HN 5.00 (# 6317:19 Unique) &rst ixpk= 6317, iat= 230, 225, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 19-2:6452 15 ASP HN 5.00 (# 6452:19 Single Ambig) &rst ixpk= 6452, iat= -1, 225, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 207, 208, 219, &end # # 76 VAL MGY 15 ASP HN 5.00 (# 6453:19 Unique) &rst ixpk= 6453, iat= -1, 225, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1095,1096,1097,1099,1100,1101, &end # # 0 AMB 19-2:6454 64 LYS HN 5.00 (# 6454:19 Single Ambig) &rst ixpk= 6454, iat= -1, 913, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 900, 901, 902, &end # # 63 ILE HA 64 LYS HN 3.30 (# 6456:19 Unique) &rst ixpk= 6456, iat= 896, 913, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 64 LYS HB- 64 LYS HN 5.00 (# 6457:19 Unique) &rst ixpk= 6457, iat= -1, 913, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 917, 918, &end # # 6 ILE HA 7 ARG HN 3.30 (# 6679:19 Unique) &rst ixpk= 6679, iat= 78, 95, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 0 AMB 19-2:6680 7 ARG HN 6.00 (# 6680:19 Single Ambig) &rst ixpk= 6680, iat= -1, 95, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 102, 103, 86, 87, &end # # 67 CYS HA 68 ASN HN 3.30 (# 6917:19 Unique) &rst ixpk= 6917, iat= 963, 971, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 68 ASN HB1 68 ASN HN 5.00 (# 6918:19 Unique) &rst ixpk= 6918, iat= -1, 971, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 975, 976, &end # # 7 ARG HA 8 ILE HN 3.30 (# 6920:19 Unique) &rst ixpk= 6920, iat= 97, 119, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 0 AMB 19-2:6921 8 ILE HN 5.00 (# 6921:19 Single Ambig) &rst ixpk= 6921, iat= 123, 119, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 19-2:6922 8 ILE HN 5.00 (# 6922:19 Single Ambig) &rst ixpk= 6922, iat= -1, 119, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 129, 130, &end # # 0 AMB 19-2:6923 8 ILE HN 5.00 (# 6923:19 Single Ambig) &rst ixpk= 6923, iat= -1, 119, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 129, 130, &end # # 0 AMB 19-2:6924 8 ILE HN 5.00 (# 6924:19 Single Ambig) &rst ixpk= 6924, iat= -1, 119, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 132, 133, 134, &end # # 56 CYS HN 55 HIS HN 3.30 (# 7011:19 Unique) &rst ixpk= 7011, iat= 796, 779, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 57 GLN HN 55 HIS HN 5.00 (# 7012:19 Unique) &rst ixpk= 7012, iat= 806, 779, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 55 HIS HA 55 HIS HN 5.00 (# 7013:19 Unique) &rst ixpk= 7013, iat= 781, 779, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 54 PRO HA 55 HIS HN 5.00 (# 7014:19 Unique) &rst ixpk= 7014, iat= 775, 779, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 53 CYS HA 55 HIS HN 6.00 (# 7015:19 Unique) &rst ixpk= 7015, iat= 757, 779, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 54 PRO HD1 55 HIS HN 5.00 (# 7016:19 Unique) &rst ixpk= 7016, iat= -1, 779, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 766, 767, &end # # 54 PRO HD2 55 HIS HN 5.00 (# 7017:19 Unique) &rst ixpk= 7017, iat= -1, 779, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 766, 767, &end # # 55 HIS HB1 55 HIS HN 5.00 (# 7018:19 Unique) &rst ixpk= 7018, iat= -1, 779, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 783, 784, &end # # 55 HIS HB2 55 HIS HN 5.00 (# 7019:19 Unique) &rst ixpk= 7019, iat= 783, 779, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 19-2:7020 55 HIS HN 5.00 (# 7020:19 Single Ambig) &rst ixpk= 7020, iat= -1, 779, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 769, 770, 772, 773, &end # # 54 PRO HG2 55 HIS HN 5.00 (# 7021:19 Unique) &rst ixpk= 7021, iat= -1, 779, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 769, 770, &end # # 33 THR HG21 55 HIS HN 6.00 (# 7022:19 Unique) &rst ixpk= 7022, iat= -1, 779, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 464, 465, 466, &end # # 0 AMB 19-2:7030 78 ARG HN 3.30 (# 7030:19 Single Ambig) &rst ixpk= 7030, iat=1107,1120, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 78 ARG HA 78 ARG HN 5.00 (# 7031:19 Unique) &rst ixpk= 7031, iat=1122,1120, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 19-2:7032 78 ARG HN 5.00 (# 7032:19 Single Ambig) &rst ixpk= 7032, iat= -1,1120, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 192, 193,1112,1113, &end # # 78 ARG HB+ 78 ARG HN 3.30 (# 7033:19 Unique) &rst ixpk= 7033, iat= -1,1120, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1=1124,1125, &end # # 78 ARG HB- 78 ARG HN 5.00 (# 7034:19 Unique) &rst ixpk= 7034, iat= -1,1120, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1124,1125, &end # # 11 LEU HD21 78 ARG HN 5.00 (# 7035:19 Unique) &rst ixpk= 7035, iat= -1,1120, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 179, 180, 181, &end # # 21 GLY HN 22 ALA HN 5.00 (# 7041:19 Unique) &rst ixpk= 7041, iat= 298, 305, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 20 SER HG 22 ALA HN 6.00 (# 7044:19 Unique) &rst ixpk= 7044, iat= 294, 305, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 17 CYS HA 22 ALA HN 5.00 (# 7045:19 Unique) &rst ixpk= 7045, iat= 255, 305, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 19-2:7046 22 ALA HN 5.00 (# 7046:19 Single Ambig) &rst ixpk= 7046, iat= -1, 305, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 300, 301, 291, &end # # 17 CYS HB3 22 ALA HN 5.00 (# 7047:19 Unique) &rst ixpk= 7047, iat= 258, 305, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 21 GLY HA2 0 AMB 19-1:7048 5.00 (# 7048:19 Single Ambig) &rst ixpk= 7048, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 300, 301, igr2= 305, 961, &end # # 17 CYS HB2 22 ALA HN 5.00 (# 7049:19 Unique) &rst ixpk= 7049, iat= 257, 305, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 22 ALA HB1 22 ALA HN 3.30 (# 7050:19 Unique) &rst ixpk= 7050, iat= -1, 305, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 309, 310, 311, &end # # 63 ILE HD11 22 ALA HN 5.00 (# 7051:19 Unique) &rst ixpk= 7051, iat= -1, 305, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 907, 908, 909, &end # # 44 GLN HG1 44 GLN HN 6.00 (# 7210:19 Unique) &rst ixpk= 7210, iat= -1, 617, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 624, 625, &end # # 0 AMB 19-2:7211 44 GLN HN 5.00 (# 7211:19 Single Ambig) &rst ixpk= 7211, iat= 621, 617, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 19-2:7212 44 GLN HN 5.00 (# 7212:19 Single Ambig) &rst ixpk= 7212, iat= 622, 617, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 47 PHE HB3 48 ALA HN 5.00 (# 7219:19 Unique) &rst ixpk= 7219, iat= 666, 681, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 47 PHE HB2 48 ALA HN 6.00 (# 7220:19 Unique) &rst ixpk= 7220, iat= 665, 681, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 48 ALA HB1 48 ALA HN 3.30 (# 7222:19 Unique) &rst ixpk= 7222, iat= -1, 681, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 685, 686, 687, &end # # 77 GLU HN 79 SER HN 6.00 (# 7224:19 Unique) &rst ixpk= 7224, iat=1105,1144, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 78 ARG HA 79 SER HN 3.30 (# 7233:19 Unique) &rst ixpk= 7233, iat=1122,1144, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 79 SER HB1 79 SER HN 5.00 (# 7234:19 Unique) &rst ixpk= 7234, iat= -1,1144, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1148,1149, &end # # 78 ARG HB+ 79 SER HN 5.00 (# 7236:19 Unique) &rst ixpk= 7236, iat= -1,1144, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1124,1125, &end # # 23 LYS HA 67 CYS HN 5.00 (# 7238:19 Unique) &rst ixpk= 7238, iat= 317, 961, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 63 ILE HG21 67 CYS HN 5.00 (# 7239:19 Unique) &rst ixpk= 7239, iat= -1, 961, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 900, 901, 902, &end # # 72 GLY HA1 67 CYS HN 5.00 (# 7241:19 Unique) &rst ixpk= 7241, iat= -1, 961, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1036,1037, &end # # 0 AMB 19-2:7242 67 CYS HN 3.30 (# 7242:19 Single Ambig) &rst ixpk= 7242, iat= -1, 961, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 957, 307, &end # # 67 CYS HA 67 CYS HN 5.00 (# 7243:19 Unique) &rst ixpk= 7243, iat= 963, 961, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 67 CYS HB3 67 CYS HN 3.30 (# 7244:19 Unique) &rst ixpk= 7244, iat= 966, 961, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 67 CYS HB2 67 CYS HN 3.30 (# 7245:19 Unique) &rst ixpk= 7245, iat= 965, 961, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 66 PRO HB2 67 CYS HN 5.00 (# 7246:19 Unique) &rst ixpk= 7246, iat= -1, 961, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 954, 955, &end # # 0 AMB 19-2:7417 42 MET HN 5.00 (# 7417:19 Single Ambig) &rst ixpk= 7417, iat= -1, 574, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 691, 557, &end # # 41 GLN HA 42 MET HN 3.30 (# 7418:19 Unique) &rst ixpk= 7418, iat= 559, 574, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 0 AMB 19-2:7419 42 MET HN 5.00 (# 7419:19 Single Ambig) &rst ixpk= 7419, iat= -1, 574, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 581, 582, 581, 582, &end # # 41 GLN HG1 42 MET HN 5.00 (# 7420:19 Unique) &rst ixpk= 7420, iat= -1, 574, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 564, 565, &end # # 0 AMB 19-2:7421 42 MET HN 7.00 (# 7421:19 Single Ambig) &rst ixpk= 7421, iat= 728, 574, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 10 THR HA 11 LEU HN 3.30 (# 7426:19 Unique) &rst ixpk= 7426, iat= 154, 166, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 11 LEU HB2 11 LEU HN 5.00 (# 7427:19 Unique) &rst ixpk= 7427, iat= 170, 166, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 11 LEU HG 11 LEU HN 5.00 (# 7428:19 Unique) &rst ixpk= 7428, iat= 173, 166, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 19-2:7429 11 LEU HN 5.00 (# 7429:19 Single Ambig) &rst ixpk= 7429, iat= -1, 166, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 171, 158, 159, 160, &end # # 11 LEU HD21 11 LEU HN 5.00 (# 7430:19 Unique) &rst ixpk= 7430, iat= -1, 166, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 179, 180, 181, &end # # 69 LYS HB2 69 LYS HN 3.30 (# 7620:19 Unique) &rst ixpk= 7620, iat= 989, 985, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 69 LYS HG2 69 LYS HN 5.00 (# 7621:19 Unique) &rst ixpk= 7621, iat= -1, 985, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 992, 993, &end # # 0 AMB 19-2:7622 69 LYS HN 5.00 (# 7622:19 Single Ambig) &rst ixpk= 7622, iat= -1, 985, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 247, 248, 249, 243, 244, 245, &end # # 0 AMB 19-2:7624 0 AMB 19-1:7624 5.00 (# 7624:19 Double Ambig) &rst ixpk= 7624, iat= -1, 894, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 888, 889, 890, &end # # 63 ILE HA 63 ILE HN 5.00 (# 7625:19 Unique) &rst ixpk= 7625, iat= 896, 894, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 19-2:7626 63 ILE HN 5.00 (# 7626:19 Single Ambig) &rst ixpk= 7626, iat= 880, 894, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 45 GLY HA1 46 PHE HN 6.00 (# 7628:19 Unique) &rst ixpk= 7628, iat= -1, 641, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 636, 637, &end # # 6 ILE HD11 6 ILE HN 5.00 (# 7637:19 Unique) &rst ixpk= 7637, iat= -1, 76, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 89, 90, 91, &end # # 70 CYS HN 69 LYS HN 3.30 (# 7775:19 Unique) &rst ixpk= 7775, iat=1007, 985, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 68 ASN HA 69 LYS HN 5.00 (# 7776:19 Unique) &rst ixpk= 7776, iat= 973, 985, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 69 LYS HA 69 LYS HN 5.00 (# 7777:19 Unique) &rst ixpk= 7777, iat= 987, 985, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 68 ASN HB1 69 LYS HN 5.00 (# 7779:19 Unique) &rst ixpk= 7779, iat= -1, 985, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 975, 976, &end # # 69 LYS HB3 69 LYS HN 5.00 (# 7780:19 Unique) &rst ixpk= 7780, iat= 990, 985, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 17 CYS HN 16 VAL HN 3.30 (# 7784:19 Unique) &rst ixpk= 7784, iat= 253, 237, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 15 ASP HA 16 VAL HN 5.00 (# 7785:19 Unique) &rst ixpk= 7785, iat= 227, 237, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 16 VAL HA 16 VAL HN 5.00 (# 7786:19 Unique) &rst ixpk= 7786, iat= 239, 237, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 19-2:7789 16 VAL HN 3.30 (# 7789:19 Single Ambig) &rst ixpk= 7789, iat= -1, 237, r1= 1.30, r2= 1.80, r3= 4.45, r4= 4.95, igr1= 247, 248, 249, 243, 244, 245, &end # # 16 VAL HB 16 VAL HN 2.70 (# 7790:19 Unique) &rst ixpk= 7790, iat= 241, 237, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 76 VAL HN 77 GLU HN 5.00 (# 7791:19 Unique) &rst ixpk= 7791, iat=1089,1105, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 76 VAL HA 77 GLU HN 2.70 (# 7794:19 Unique) &rst ixpk= 7794, iat=1091,1105, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 77 GLU HG1 77 GLU HN 5.00 (# 7795:19 Unique) &rst ixpk= 7795, iat= -1,1105, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1112,1113, &end # # 76 VAL HB 77 GLU HN 3.30 (# 7796:19 Unique) &rst ixpk= 7796, iat=1093,1105, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 0 AMB 19-2:7797 0 AMB 19-1:7797 3.30 (# 7797:19 Double Ambig) &rst ixpk= 7797, iat= -1, 894, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 907, 908, 909, &end # # 63 ILE HB 63 ILE HN 3.30 (# 7798:19 Unique) &rst ixpk= 7798, iat= 898, 894, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 0 AMB 19-2:7799 63 ILE HN 5.00 (# 7799:19 Single Ambig) &rst ixpk= 7799, iat= 879, 894, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 51 GLN HN 50 GLN HN 6.00 (# 7800:19 Unique) &rst ixpk= 7800, iat= 724, 707, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 19-2:7803 50 GLN HN 5.00 (# 7803:19 Single Ambig) &rst ixpk= 7803, iat= -1, 707, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 564, 565, &end # # 0 AMB 19-2:7804 50 GLN HN 5.00 (# 7804:19 Single Ambig) &rst ixpk= 7804, iat= -1, 707, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 714, 715, 711, 712, &end # # 0 AMB 19-2:7806 50 GLN HN 5.00 (# 7806:19 Single Ambig) &rst ixpk= 7806, iat= -1, 707, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 701, 702, 703, 697, 698, 699, &end # # 5 GLU HA 6 ILE HN 3.30 (# 7810:19 Unique) &rst ixpk= 7810, iat= 63, 76, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 5 GLU HB1 6 ILE HN 5.00 (# 7811:19 Unique) &rst ixpk= 7811, iat= -1, 76, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 65, 66, &end # # 0 AMB 19-2:7812 6 ILE HN 5.00 (# 7812:19 Single Ambig) &rst ixpk= 7812, iat= 80, 76, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 42 MET HA 43 ARG HN 3.30 (# 7975:19 Unique) &rst ixpk= 7975, iat= 576, 593, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 4 LYS HA 5 GLU HN 5.00 (# 7978:19 Unique) &rst ixpk= 7978, iat= 41, 61, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 19-2:7985 23 LYS HN 3.30 (# 7985:19 Single Ambig) &rst ixpk= 7985, iat= -1, 315, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 307, 957, &end # # 23 LYS HA 23 LYS HN 5.00 (# 7986:19 Unique) &rst ixpk= 7986, iat= 317, 315, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 67 CYS HA 23 LYS HN 5.00 (# 7987:19 Unique) &rst ixpk= 7987, iat= 963, 315, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 23 LYS QB 23 LYS HN 2.70 (# 7990:19 Unique) &rst ixpk= 7990, iat= -1, 315, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr1= 319, 320, &end # # 23 LYS HG1 23 LYS HN 5.00 (# 7991:19 Unique) &rst ixpk= 7991, iat= -1, 315, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 322, 323, &end # # 0 AMB 19-2:7992 23 LYS HN 5.00 (# 7992:19 Single Ambig) &rst ixpk= 7992, iat= -1, 315, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 309, 310, 311, 364, 365, 366, &end # # 63 ILE HG21 23 LYS HN 5.00 (# 7993:19 Unique) &rst ixpk= 7993, iat= -1, 315, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 900, 901, 902, &end # # 13 GLU HA 13 GLU HN 5.00 (# 8129:19 Unique) &rst ixpk= 8129, iat= 202, 200, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 19-2:8130 13 GLU HN 2.70 (# 8130:19 Single Ambig) &rst ixpk= 8130, iat= -1, 200, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90, igr1= 204, 205, 189, 190, &end # # 12 GLU HA 13 GLU HN 2.70 (# 8131:19 Unique) &rst ixpk= 8131, iat= 187, 200, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 0 AMB 19-2:8274 51 GLN HN 5.00 (# 8274:19 Single Ambig) &rst ixpk= 8274, iat= -1, 724, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 707, 741, &end # # 50 GLN HA 51 GLN HN 2.70 (# 8275:19 Unique) &rst ixpk= 8275, iat= 709, 724, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 0 AMB 19-2:8276 51 GLN HN 5.00 (# 8276:19 Single Ambig) &rst ixpk= 8276, iat= -1, 724, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 731, 732, 564, 565, &end # # 0 AMB 19-2:8277 51 GLN HN 5.00 (# 8277:19 Single Ambig) &rst ixpk= 8277, iat= -1, 724, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 714, 715, 578, 579, &end # # 39 GLN HA 51 GLN HN 6.00 (# 8278:19 Unique) &rst ixpk= 8278, iat= 526, 724, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 19-2:8279 51 GLN HN 3.30 (# 8279:19 Single Ambig) &rst ixpk= 8279, iat= -1, 724, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1= 711, 712, 728, 528, &end # # 40 VAL MG2 51 GLN HN 5.00 (# 8282:19 Unique) &rst ixpk= 8282, iat= -1, 724, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 551, 552, 553, &end # # 29 GLN HA 30 THR HN 3.30 (# 8285:19 Unique) &rst ixpk= 8285, iat= 405, 420, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 30 THR HB 30 THR HN 3.30 (# 8286:19 Unique) &rst ixpk= 8286, iat= 424, 420, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 29 GLN HB1 30 THR HN 5.00 (# 8287:19 Unique) &rst ixpk= 8287, iat= -1, 420, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 407, 408, &end # # 30 THR HG21 30 THR HN 5.00 (# 8289:19 Unique) &rst ixpk= 8289, iat= -1, 420, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 426, 427, 428, &end # # 62 LEU HN 29 GLN HN 5.00 (# 8429:19 Unique) &rst ixpk= 8429, iat= 875, 403, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 28 PRO HA 29 GLN HN 2.70 (# 8430:19 Unique) &rst ixpk= 8430, iat= 399, 403, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 29 GLN HG2 29 GLN HN 5.00 (# 8431:19 Unique) &rst ixpk= 8431, iat= -1, 403, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 410, 411, &end # # 62 LEU HB2 29 GLN HN 5.00 (# 8432:19 Unique) &rst ixpk= 8432, iat= 879, 403, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 11 LEU HA 12 GLU HN 2.70 (# 8585:19 Unique) &rst ixpk= 8585, iat= 168, 185, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 12 GLU HA 12 GLU HN 5.00 (# 8586:19 Unique) &rst ixpk= 8586, iat= 187, 185, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 19-2:8587 12 GLU HN 5.00 (# 8587:19 Single Ambig) &rst ixpk= 8587, iat=1107, 185, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 12 GLU HG1 12 GLU HN 5.00 (# 8588:19 Unique) &rst ixpk= 8588, iat= -1, 185, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 192, 193, &end # # 77 GLU HB1 12 GLU HN 6.00 (# 8589:19 Unique) &rst ixpk= 8589, iat= -1, 185, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1=1109,1110, &end # # 12 GLU HB2 12 GLU HN 5.00 (# 8590:19 Unique) &rst ixpk= 8590, iat= -1, 185, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 189, 190, &end # # 0 AMB 19-2:8591 12 GLU HN 5.00 (# 8591:19 Single Ambig) &rst ixpk= 8591, iat= -1, 185, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 170,1069,1124,1125, &end # # 11 LEU HB3 12 GLU HN 5.00 (# 8592:19 Unique) &rst ixpk= 8592, iat= 171, 185, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 76 VAL MGY 12 GLU HN 5.00 (# 8593:19 Unique) &rst ixpk= 8593, iat= -1, 185, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1095,1096,1097,1099,1100,1101, &end # # 11 LEU HD21 12 GLU HN 5.00 (# 8594:19 Unique) &rst ixpk= 8594, iat= -1, 185, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 179, 180, 181, &end # # 29 GLN HB1 29 GLN HN 5.00 (# 8597:19 Unique) &rst ixpk= 8597, iat= -1, 403, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 407, 408, &end # # 60 GLY HN 59 ARG HN 5.00 (# 8604:19 Unique) &rst ixpk= 8604, iat= 854, 830, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 58 GLY HN 59 ARG HN 3.30 (# 8605:19 Unique) &rst ixpk= 8605, iat= 823, 830, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 0 AMB 19-2:8606 59 ARG HN 6.00 (# 8606:19 Single Ambig) &rst ixpk= 8606, iat= -1, 830, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 843, 861, &end # # 59 ARG HA 59 ARG HN 5.00 (# 8607:19 Unique) &rst ixpk= 8607, iat= 832, 830, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 19-2:8608 59 ARG HN 5.00 (# 8608:19 Single Ambig) &rst ixpk= 8608, iat= -1, 830, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 800, 840, 841, &end # # 56 CYS HB1 59 ARG HN 6.00 (# 8609:19 Unique) &rst ixpk= 8609, iat= 801, 830, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 59 ARG QB 59 ARG HN 3.30 (# 8611:19 Unique) &rst ixpk= 8611, iat= -1, 830, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 834, 835, &end # # 59 ARG HG1 59 ARG HN 5.00 (# 8612:19 Unique) &rst ixpk= 8612, iat= -1, 830, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 837, 838, &end # # 59 ARG HG2 59 ARG HN 5.00 (# 8613:19 Unique) &rst ixpk= 8613, iat= -1, 830, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 837, 838, &end # # 0 AMB 19-2:8821 33 THR HN 3.30 (# 8821:19 Single Ambig) &rst ixpk= 8821, iat= -1, 458, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 472, 482, &end # # 0 AMB 19-2:8823 33 THR HN 5.00 (# 8823:19 Single Ambig) &rst ixpk= 8823, iat= 454, 458, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 33 THR HB 33 THR HN 3.30 (# 8824:19 Unique) &rst ixpk= 8824, iat= 462, 458, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 33 THR HA 33 THR HN 5.00 (# 8825:19 Unique) &rst ixpk= 8825, iat= 460, 458, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 32 PRO HD1 33 THR HN 5.00 (# 8826:19 Unique) &rst ixpk= 8826, iat= -1, 458, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 445, 446, &end # # 33 THR HG21 33 THR HN 5.00 (# 8827:19 Unique) &rst ixpk= 8827, iat= -1, 458, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 464, 465, 466, &end # # 0 AMB 19-2:8829 41 GLN HN 5.00 (# 8829:19 Single Ambig) &rst ixpk= 8829, iat= -1, 557, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 574, 541, &end # # 40 VAL HA 41 GLN HN 2.70 (# 8832:19 Unique) &rst ixpk= 8832, iat= 543, 557, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 40 VAL HB 41 GLN HN 3.30 (# 8833:19 Unique) &rst ixpk= 8833, iat= 545, 557, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 41 GLN QB 41 GLN HN 5.00 (# 8834:19 Unique) &rst ixpk= 8834, iat= -1, 557, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 561, 562, &end # # 40 VAL MG1 41 GLN HN 5.00 (# 8835:19 Unique) &rst ixpk= 8835, iat= -1, 557, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 547, 548, 549, &end # # 40 VAL MG2 41 GLN HN 5.00 (# 8836:19 Unique) &rst ixpk= 8836, iat= -1, 557, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 551, 552, 553, &end # # 38 GLY HN 39 GLN HN 5.00 (# 9117:19 Unique) &rst ixpk= 9117, iat= 517, 524, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 39 GLN HA 39 GLN HN 5.00 (# 9121:19 Unique) &rst ixpk= 9121, iat= 526, 524, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 19-2:9122 39 GLN HN 5.00 (# 9122:19 Single Ambig) &rst ixpk= 9122, iat= -1, 524, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 510, 511, 519, 520, &end # # 34 CYS HB3 39 GLN HN 3.30 (# 9123:19 Unique) &rst ixpk= 9123, iat= 477, 524, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 39 GLN HG1 39 GLN HN 5.00 (# 9124:19 Unique) &rst ixpk= 9124, iat= -1, 524, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 531, 532, &end # # 0 AMB 19-2:9125 39 GLN HN 5.00 (# 9125:19 Single Ambig) &rst ixpk= 9125, iat= -1, 524, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 531, 532, 759, &end # # 34 CYS HB2 39 GLN HN 5.00 (# 9128:19 Unique) &rst ixpk= 9128, iat= 476, 524, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 39 GLN HB2 39 GLN HN 5.00 (# 9129:19 Unique) &rst ixpk= 9129, iat= 528, 524, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 31 CYS HB3 35 HIS HN 5.00 (# 9133:19 Unique) &rst ixpk= 9133, iat= 439, 482, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 30 THR HG21 35 HIS HN 5.00 (# 9134:19 Unique) &rst ixpk= 9134, iat= -1, 482, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 426, 427, 428, &end # # 33 THR HN 35 HIS HN 5.00 (# 9135:19 Unique) &rst ixpk= 9135, iat= 458, 482, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 36 GLY HN 35 HIS HN 5.00 (# 9136:19 Unique) &rst ixpk= 9136, iat= 499, 482, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 34 CYS HA 35 HIS HN 5.00 (# 9138:19 Unique) &rst ixpk= 9138, iat= 474, 482, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 19-2:9139 35 HIS HN 2.70 (# 9139:19 Single Ambig) &rst ixpk= 9139, iat= 484, 482, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 0 AMB 19-2:9140 35 HIS HN 5.00 (# 9140:19 Single Ambig) &rst ixpk= 9140, iat= -1, 482, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 486, 477, &end # # 0 AMB 19-2:9277 62 LEU HN 5.00 (# 9277:19 Single Ambig) &rst ixpk= 9277, iat= -1, 875, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 403, 894, &end # # 31 CYS HN 62 LEU HN 5.00 (# 9278:19 Unique) &rst ixpk= 9278, iat= 434, 875, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 61 THR HA 62 LEU HN 3.30 (# 9279:19 Unique) &rst ixpk= 9279, iat= 863, 875, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 62 LEU HA 62 LEU HN 5.00 (# 9280:19 Unique) &rst ixpk= 9280, iat= 877, 875, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 19-2:9281 62 LEU HN 3.30 (# 9281:19 Single Ambig) &rst ixpk= 9281, iat= -1, 875, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 865, 422, &end # # 29 GLN HB1 62 LEU HN 5.00 (# 9282:19 Unique) &rst ixpk= 9282, iat= -1, 875, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 407, 408, &end # # 29 GLN HB2 62 LEU HN 6.00 (# 9283:19 Unique) &rst ixpk= 9283, iat= 407, 875, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 62 LEU HB2 62 LEU HN 5.00 (# 9284:19 Unique) &rst ixpk= 9284, iat= 879, 875, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 62 LEU HG 62 LEU HN 5.00 (# 9285:19 Unique) &rst ixpk= 9285, iat= 882, 875, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 61 THR HG21 62 LEU HN 5.00 (# 9286:19 Unique) &rst ixpk= 9286, iat= -1, 875, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 867, 868, 869, &end # # 62 LEU HD21 62 LEU HN 5.00 (# 9287:19 Unique) &rst ixpk= 9287, iat= -1, 875, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 888, 889, 890, &end # # 16 VAL HN 18 HIS HN 5.00 (# 9290:19 Unique) &rst ixpk= 9290, iat= 237, 263, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 19 GLY HN 18 HIS HN 5.00 (# 9291:19 Unique) &rst ixpk= 9291, iat= 280, 263, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 17 CYS HA 18 HIS HN 5.00 (# 9294:19 Unique) &rst ixpk= 9294, iat= 255, 263, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 18 HIS HA 18 HIS HN 2.70 (# 9295:19 Unique) &rst ixpk= 9295, iat= 265, 263, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 15 ASP HA 18 HIS HN 5.00 (# 9296:19 Unique) &rst ixpk= 9296, iat= 227, 263, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 18 HIS HB- 18 HIS HN 5.00 (# 9297:19 Unique) &rst ixpk= 9297, iat= -1, 263, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 267, 268, &end # # 14 CYS HB3 18 HIS HN 5.00 (# 9298:19 Unique) &rst ixpk= 9298, iat= 220, 263, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 19-2:9300 18 HIS HN 6.00 (# 9300:19 Single Ambig) &rst ixpk= 9300, iat= 241, 263, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 69 LYS HN 71 HIS HN 6.00 (# 9302:19 Unique) &rst ixpk= 9302, iat= 985,1017, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 70 CYS HA 71 HIS HN 5.00 (# 9305:19 Unique) &rst ixpk= 9305, iat=1009,1017, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 71 HIS HA 71 HIS HN 2.70 (# 9306:19 Unique) &rst ixpk= 9306, iat=1019,1017, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 71 HIS HB- 71 HIS HN 5.00 (# 9307:19 Unique) &rst ixpk= 9307, iat= -1,1017, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1021,1022, &end # # 51 GLN HA 52 THR HN 2.70 (# 9511:19 Unique) &rst ixpk= 9511, iat= 726, 741, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 52 THR HA 52 THR HN 5.00 (# 9512:19 Unique) &rst ixpk= 9512, iat= 743, 741, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 52 THR HB 52 THR HN 5.00 (# 9513:19 Unique) &rst ixpk= 9513, iat= 745, 741, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 51 GLN HG1 52 THR HN 5.00 (# 9514:19 Unique) &rst ixpk= 9514, iat= -1, 741, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 731, 732, &end # # 0 AMB 19-2:9516 49 VAL HN 3.30 (# 9516:19 Single Ambig) &rst ixpk= 9516, iat= -1, 691, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 695, 578, 579, &end # # 42 MET HN 49 VAL HN 5.00 (# 9517:19 Unique) &rst ixpk= 9517, iat= 574, 691, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 49 VAL HA 49 VAL HN 5.00 (# 9518:19 Unique) &rst ixpk= 9518, iat= 693, 691, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 48 ALA HB1 49 VAL HN 5.00 (# 9519:19 Unique) &rst ixpk= 9519, iat= -1, 691, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 685, 686, 687, &end # # 49 VAL MG2 49 VAL HN 5.00 (# 9520:19 Unique) &rst ixpk= 9520, iat= -1, 691, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 701, 702, 703, &end # # 65 ASP HA 65 ASP HN 5.00 (# 9522:19 Unique) &rst ixpk= 9522, iat= 937, 935, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 65 ASP HB2 65 ASP HN 5.00 (# 9525:19 Unique) &rst ixpk= 9525, iat= 939, 935, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 65 ASP HB3 65 ASP HN 5.00 (# 9526:19 Unique) &rst ixpk= 9526, iat= 940, 935, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 63 ILE HG21 65 ASP HN 5.00 (# 9528:19 Unique) &rst ixpk= 9528, iat= -1, 935, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 900, 901, 902, &end # # 74 GLY HN 73 HIS HN 5.00 (# 9531:19 Unique) &rst ixpk= 9531, iat=1058,1041, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 73 HIS HD2 73 HIS HN 5.00 (# 9534:19 Unique) &rst ixpk= 9534, iat=1054,1041, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 75 ARG HN 73 HIS HN 6.00 (# 9535:19 Unique) &rst ixpk= 9535, iat=1065,1041, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 72 GLY HA1 73 HIS HN 5.00 (# 9537:19 Unique) &rst ixpk= 9537, iat= -1,1041, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1036,1037, &end # # 73 HIS HA 73 HIS HN 3.30 (# 9538:19 Unique) &rst ixpk= 9538, iat=1043,1041, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 0 AMB 19-2:9539 73 HIS HN 2.70 (# 9539:19 Single Ambig) &rst ixpk= 9539, iat= -1,1041, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr1=1045,1046, &end # # 70 CYS HB3 73 HIS HN 5.00 (# 9540:19 Unique) &rst ixpk= 9540, iat=1012,1041, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 19-2:9819 47 PHE HN 6.00 (# 9819:19 Single Ambig) &rst ixpk= 9819, iat= -1, 661, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 669, 677, &end # # 46 PHE HA 47 PHE HN 5.00 (# 9821:19 Unique) &rst ixpk= 9821, iat= 643, 661, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 47 PHE HB2 47 PHE HN 3.30 (# 9822:19 Unique) &rst ixpk= 9822, iat= 665, 661, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 55 HIS HN 57 GLN HN 5.00 (# 9825:19 Unique) &rst ixpk= 9825, iat= 779, 806, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 56 CYS HA 57 GLN HN 5.00 (# 9829:19 Unique) &rst ixpk= 9829, iat= 798, 806, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 54 PRO HA 57 GLN HN 5.00 (# 9830:19 Unique) &rst ixpk= 9830, iat= 775, 806, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 57 GLN HA 57 GLN HN 2.70 (# 9831:19 Unique) &rst ixpk= 9831, iat= 808, 806, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 53 CYS HB1 57 GLN HN 6.00 (# 9832:19 Unique) &rst ixpk= 9832, iat= 760, 806, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 19-2:9833 57 GLN HN 5.00 (# 9833:19 Single Ambig) &rst ixpk= 9833, iat= 810, 806, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 52 THR HG21 57 GLN HN 5.00 (# 9835:19 Unique) &rst ixpk= 9835, iat= -1, 806, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 747, 748, 749, &end # # 27 GLN HA 27 GLN HN 5.00 (# 10011:19 Unique) &rst ixpk= 10011, iat= 374, 372, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 26 THR HB 27 GLN HN 5.00 (# 10013:19 Unique) &rst ixpk= 10013, iat= 362, 372, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 27 GLN HG1 27 GLN HN 5.00 (# 10014:19 Unique) &rst ixpk= 10014, iat= -1, 372, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 379, 380, &end # # 0 AMB 19-2:10015 47 PHE HN 5.00 (# 10015:19 Single Ambig) &rst ixpk= 10015, iat= 641, 661, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 47 PHE HB3 47 PHE HN 5.00 (# 10017:19 Unique) &rst ixpk= 10017, iat= 666, 661, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 46 PHE HB- 47 PHE HN 6.00 (# 10018:19 Unique) &rst ixpk= 10018, iat= -1, 661, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 645, 646, &end # # 21 GLY HN 20 SER HN 5.00 (# 10300:19 Unique) &rst ixpk= 10300, iat= 298, 287, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 20 SER HG 20 SER HN 5.00 (# 10305:19 Unique) &rst ixpk= 10305, iat= 294, 287, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 18 HIS HA 20 SER HN 5.00 (# 10306:19 Unique) &rst ixpk= 10306, iat= 265, 287, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 20 SER HA 20 SER HN 5.00 (# 10307:19 Unique) &rst ixpk= 10307, iat= 289, 287, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 19-2:10308 20 SER HN 5.00 (# 10308:19 Single Ambig) &rst ixpk= 10308, iat= -1, 287, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 291, 300, 301, &end # # 17 CYS HB3 20 SER HN 5.00 (# 10309:19 Unique) &rst ixpk= 10309, iat= 258, 287, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 18 HIS HB- 20 SER HN 5.00 (# 10310:19 Unique) &rst ixpk= 10310, iat= -1, 287, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 267, 268, &end # # 33 THR HN 34 CYS HN 5.00 (# 10312:19 Unique) &rst ixpk= 10312, iat= 458, 472, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 34 CYS HA 34 CYS HN 5.00 (# 10314:19 Unique) &rst ixpk= 10314, iat= 474, 472, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 19-2:10315 34 CYS HN 5.00 (# 10315:19 Single Ambig) &rst ixpk= 10315, iat= -1, 472, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 454, 484, &end # # 33 THR HB 34 CYS HN 5.00 (# 10316:19 Unique) &rst ixpk= 10316, iat= 462, 472, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 34 CYS HB3 34 CYS HN 5.00 (# 10317:19 Unique) &rst ixpk= 10317, iat= 477, 472, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 19-2:10318 34 CYS HN 5.00 (# 10318:19 Single Ambig) &rst ixpk= 10318, iat= -1, 472, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 439, 760, &end # # 34 CYS HB2 34 CYS HN 5.00 (# 10319:19 Unique) &rst ixpk= 10319, iat= 476, 472, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 33 THR HG21 34 CYS HN 5.00 (# 10321:19 Unique) &rst ixpk= 10321, iat= -1, 472, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 464, 465, 466, &end # # 38 GLY HN 37 SER HN 5.00 (# 10452:19 Unique) &rst ixpk= 10452, iat= 517, 506, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 36 GLY HN 37 SER HN 5.00 (# 10453:19 Unique) &rst ixpk= 10453, iat= 499, 506, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 36 GLY HA1 37 SER HN 5.00 (# 10458:19 Unique) &rst ixpk= 10458, iat= -1, 506, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 501, 502, &end # # 0 AMB 19-2:10459 37 SER HN 5.00 (# 10459:19 Single Ambig) &rst ixpk= 10459, iat= -1, 506, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 508, 484, &end # # 37 SER HB1 37 SER HN 3.30 (# 10460:19 Unique) &rst ixpk= 10460, iat= -1, 506, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 510, 511, &end # # 0 AMB 19-2:10461 37 SER HN 5.00 (# 10461:19 Single Ambig) &rst ixpk= 10461, iat= -1, 506, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 477, 486, &end # # 74 GLY HN 75 ARG HN 5.00 (# 10466:19 Unique) &rst ixpk= 10466, iat=1058,1065, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 76 VAL HN 75 ARG HN 6.00 (# 10467:19 Unique) &rst ixpk= 10467, iat=1089,1065, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 75 ARG HA 75 ARG HN 5.00 (# 10472:19 Unique) &rst ixpk= 10472, iat=1067,1065, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 19-2:10473 75 ARG HN 5.00 (# 10473:19 Single Ambig) &rst ixpk= 10473, iat=1043,1065, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 19-2:10474 75 ARG HN 5.00 (# 10474:19 Single Ambig) &rst ixpk= 10474, iat= -1,1065, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1060,1061, 300, 301, &end # # 0 AMB 19-2:10475 75 ARG HN 5.00 (# 10475:19 Single Ambig) &rst ixpk= 10475, iat= -1,1065, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1045,1046, &end # # 70 CYS HB3 75 ARG HN 5.00 (# 10476:19 Unique) &rst ixpk= 10476, iat=1012,1065, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 70 CYS HB2 75 ARG HN 5.00 (# 10477:19 Unique) &rst ixpk= 10477, iat=1011,1065, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 75 ARG HB2 75 ARG HN 5.00 (# 10478:19 Unique) &rst ixpk= 10478, iat=1069,1065, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 19-2:10479 75 ARG HN 5.00 (# 10479:19 Single Ambig) &rst ixpk= 10479, iat=1070,1065, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 76 VAL MGX 75 ARG HN 6.00 (# 10480:19 Unique) &rst ixpk= 10480, iat= -1,1065, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1095,1096,1097,1099,1100,1101, &end # # 77 GLU HN 76 VAL HN 6.00 (# 10920:19 Unique) &rst ixpk= 10920, iat=1105,1089, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 9 PRO HA 10 THR HN 3.30 (# 10927:19 Unique) &rst ixpk= 10927, iat= 148, 152, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 10 THR HA 10 THR HN 5.00 (# 10928:19 Unique) &rst ixpk= 10928, iat= 154, 152, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 10 THR HB 10 THR HN 5.00 (# 10929:19 Unique) &rst ixpk= 10929, iat= 156, 152, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 19-2:10930 10 THR HN 5.00 (# 10930:19 Single Ambig) &rst ixpk= 10930, iat= -1, 152, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 145, 146, &end # # 0 AMB 19-2:10932 10 THR HN 5.00 (# 10932:19 Single Ambig) &rst ixpk= 10932, iat= -1, 152, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 145, 146, &end # # 10 THR HG21 10 THR HN 5.00 (# 10933:19 Unique) &rst ixpk= 10933, iat= -1, 152, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 158, 159, 160, &end # # 16 VAL HN 17 CYS HN 5.00 (# 10934:19 Unique) &rst ixpk= 10934, iat= 237, 253, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 17 CYS HA 17 CYS HN 5.00 (# 10937:19 Unique) &rst ixpk= 10937, iat= 255, 253, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 16 VAL HA 17 CYS HN 5.00 (# 10939:19 Unique) &rst ixpk= 10939, iat= 239, 253, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 17 CYS HB3 17 CYS HN 5.00 (# 10940:19 Unique) &rst ixpk= 10940, iat= 258, 253, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 17 CYS HB2 17 CYS HN 5.00 (# 10942:19 Unique) &rst ixpk= 10942, iat= 257, 253, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 16 VAL HB 17 CYS HN 5.00 (# 10944:19 Unique) &rst ixpk= 10944, iat= 241, 253, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 19-2:10945 17 CYS HN 5.00 (# 10945:19 Single Ambig) &rst ixpk= 10945, iat= -1, 253, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 243, 244, 245, 247, 248, 249, &end # # 14 CYS HN 76 VAL HN 5.00 (# 11083:19 Unique) &rst ixpk= 11083, iat= 215,1089, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 75 ARG HA 76 VAL HN 3.30 (# 11084:19 Unique) &rst ixpk= 11084, iat=1067,1089, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 11 LEU HA 76 VAL HN 6.00 (# 11085:19 Unique) &rst ixpk= 11085, iat= 168,1089, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 76 VAL HA 76 VAL HN 5.00 (# 11086:19 Unique) &rst ixpk= 11086, iat=1091,1089, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 19-2:11088 76 VAL HN 5.00 (# 11088:19 Single Ambig) &rst ixpk= 11088, iat=1093,1089, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 75 ARG HB2 76 VAL HN 5.00 (# 11089:19 Unique) &rst ixpk= 11089, iat=1069,1089, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 19-2:11090 76 VAL HN 5.00 (# 11090:19 Single Ambig) &rst ixpk= 11090, iat= -1,1089, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1070,1072,1073, &end # # 76 VAL MGY 76 VAL HN 5.00 (# 11092:19 Unique) &rst ixpk= 11092, iat= -1,1089, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1095,1096,1097,1099,1100,1101, &end # # 55 HIS HA 56 CYS HN 5.00 (# 11238:19 Unique) &rst ixpk= 11238, iat= 781, 796, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 19-2:11239 56 CYS HN 5.00 (# 11239:19 Single Ambig) &rst ixpk= 11239, iat= 808, 796, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 62 LEU HD21 56 CYS HN 6.00 (# 11241:19 Unique) &rst ixpk= 11241, iat= -1, 796, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 888, 889, 890, &end # # 0 AMB 19-2:11546 38 GLY HN 5.00 (# 11546:19 Single Ambig) &rst ixpk= 11546, iat= 508, 517, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 34 CYS HB2 38 GLY HN 5.00 (# 11547:19 Unique) &rst ixpk= 11547, iat= 476, 517, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 36 GLY HN 38 GLY HN 6.00 (# 11550:19 Unique) &rst ixpk= 11550, iat= 499, 517, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 39 GLN HN 38 GLY HN 5.00 (# 11551:19 Unique) &rst ixpk= 11551, iat= 524, 517, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 37 SER HN 38 GLY HN 5.00 (# 11552:19 Unique) &rst ixpk= 11552, iat= 506, 517, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 34 CYS HA 38 GLY HN 5.00 (# 11553:19 Unique) &rst ixpk= 11553, iat= 474, 517, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 60 GLY HA1 38 GLY HN 5.00 (# 11554:19 Unique) &rst ixpk= 11554, iat= -1, 517, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 856, 857, &end # # 38 GLY HA2 38 GLY HN 3.30 (# 11555:19 Unique) &rst ixpk= 11555, iat= -1, 517, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 519, 520, &end # # 55 HIS HN 56 CYS HN 3.30 (# 11560:19 Unique) &rst ixpk= 11560, iat= 779, 796, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 56 CYS HA 56 CYS HN 5.00 (# 11564:19 Unique) &rst ixpk= 11564, iat= 798, 796, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 19-2:11565 56 CYS HN 5.00 (# 11565:19 Single Ambig) &rst ixpk= 11565, iat= -1, 796, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 783, 784, 800, &end # # 53 CYS HB1 56 CYS HN 5.00 (# 11566:19 Unique) &rst ixpk= 11566, iat= 760, 796, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 55 HIS HB2 56 CYS HN 5.00 (# 11567:19 Unique) &rst ixpk= 11567, iat= 783, 796, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 56 CYS HB1 56 CYS HN 5.00 (# 11568:19 Unique) &rst ixpk= 11568, iat= 801, 796, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 44 GLN HA 45 GLY HN 5.00 (# 11784:19 Unique) &rst ixpk= 11784, iat= 619, 634, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 69 LYS HN 70 CYS HN 3.30 (# 11786:19 Unique) &rst ixpk= 11786, iat= 985,1007, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 70 CYS HA 70 CYS HN 5.00 (# 11789:19 Unique) &rst ixpk= 11789, iat=1009,1007, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 69 LYS HA 70 CYS HN 5.00 (# 11790:19 Unique) &rst ixpk= 11790, iat= 987,1007, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 70 CYS HB3 70 CYS HN 5.00 (# 11791:19 Unique) &rst ixpk= 11791, iat=1012,1007, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 70 CYS HB2 70 CYS HN 5.00 (# 11792:19 Unique) &rst ixpk= 11792, iat=1011,1007, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 69 LYS HB2 70 CYS HN 5.00 (# 11794:19 Unique) &rst ixpk= 11794, iat= 989,1007, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 69 LYS HB3 70 CYS HN 5.00 (# 11795:19 Unique) &rst ixpk= 11795, iat= 990,1007, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 69 LYS HG1 70 CYS HN 5.00 (# 11796:19 Unique) &rst ixpk= 11796, iat= -1,1007, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 992, 993, &end # # 22 ALA HN 21 GLY HN 5.00 (# 11959:19 Unique) &rst ixpk= 11959, iat= 305, 298, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 20 SER HN 21 GLY HN 5.00 (# 11960:19 Unique) &rst ixpk= 11960, iat= 287, 298, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 17 CYS HA 21 GLY HN 5.00 (# 11961:19 Unique) &rst ixpk= 11961, iat= 255, 298, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 20 SER HA 21 GLY HN 5.00 (# 11962:19 Unique) &rst ixpk= 11962, iat= 289, 298, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 19-2:11964 21 GLY HN 5.00 (# 11964:19 Single Ambig) &rst ixpk= 11964, iat= -1, 298, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1= 300, 301,1060,1061, 291, &end # # 17 CYS HB3 21 GLY HN 5.00 (# 11965:19 Unique) &rst ixpk= 11965, iat= 258, 298, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 19-2:11966 21 GLY HN 3.30 (# 11966:19 Single Ambig) &rst ixpk= 11966, iat= -1, 298, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 300, 301, &end # # 17 CYS HB2 21 GLY HN 5.00 (# 11967:19 Unique) &rst ixpk= 11967, iat= 257, 298, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 22 ALA HB1 21 GLY HN 6.00 (# 11969:19 Unique) &rst ixpk= 11969, iat= -1, 298, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 309, 310, 311, &end # # 53 CYS HN 40 VAL HN 5.00 (# 11972:19 Unique) &rst ixpk= 11972, iat= 755, 541, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 39 GLN HA 40 VAL HN 2.70 (# 11973:19 Unique) &rst ixpk= 11973, iat= 526, 541, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 40 VAL HA 40 VAL HN 5.00 (# 11974:19 Unique) &rst ixpk= 11974, iat= 543, 541, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 45 GLY HA2 45 GLY HN 6.00 (# 11975:19 Unique) &rst ixpk= 11975, iat= -1, 634, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 636, 637, &end # # 67 CYS HB3 70 CYS HN 5.00 (# 11978:19 Unique) &rst ixpk= 11978, iat= 966,1007, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 19-2:11981 70 CYS HN 6.00 (# 11981:19 Single Ambig) &rst ixpk= 11981, iat=1019,1007, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 19-2:12112 40 VAL HN 5.00 (# 12112:19 Single Ambig) &rst ixpk= 12112, iat= 743, 541, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 51 GLN HG1 40 VAL HN 6.00 (# 12113:19 Unique) &rst ixpk= 12113, iat= -1, 541, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 731, 732, &end # # 0 AMB 19-2:12114 40 VAL HN 5.00 (# 12114:19 Single Ambig) &rst ixpk= 12114, iat= -1, 541, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 531, 532, 759, 545, &end # # 0 AMB 19-2:12115 40 VAL HN 3.30 (# 12115:19 Single Ambig) &rst ixpk= 12115, iat= 528, 541, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 39 GLN HB3 40 VAL HN 5.00 (# 12116:19 Unique) &rst ixpk= 12116, iat= 529, 541, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 40 VAL MG1 40 VAL HN 5.00 (# 12117:19 Unique) &rst ixpk= 12117, iat= -1, 541, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 547, 548, 549, &end # # 40 VAL MG2 40 VAL HN 3.30 (# 12118:19 Unique) &rst ixpk= 12118, iat= -1, 541, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 551, 552, 553, &end # # 24 PRO HA 26 THR HN 5.00 (# 12229:19 Unique) &rst ixpk= 12229, iat= 347, 358, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 26 THR HB 26 THR HN 5.00 (# 12230:19 Unique) &rst ixpk= 12230, iat= 362, 358, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 25 GLY HA2 26 THR HN 5.00 (# 12231:19 Unique) &rst ixpk= 12231, iat= -1, 358, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 353, 354, &end # # 26 THR HG21 26 THR HN 5.00 (# 12232:19 Unique) &rst ixpk= 12232, iat= -1, 358, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 364, 365, 366, &end # # 54 PRO HA 57 GLN HE21 6.00 (# 12244:19 Unique) &rst ixpk= 12244, iat= 775, 818, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 56 CYS HA 57 GLN HE22 6.00 (# 12257:19 Unique) &rst ixpk= 12257, iat= 798, 819, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 68 ASN HB1 68 ASN HD21 5.00 (# 12423:19 Unique) &rst ixpk= 12423, iat= -1, 980, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 975, 976, &end # # 27 GLN HG1 27 GLN HE21 6.00 (# 12425:19 Unique) &rst ixpk= 12425, iat= -1, 384, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 379, 380, &end # # 68 ASN HB1 68 ASN HD22 6.00 (# 12433:19 Unique) &rst ixpk= 12433, iat= -1, 981, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 975, 976, &end # # 41 GLN HG1 41 GLN HE21 5.00 (# 12613:19 Unique) &rst ixpk= 12613, iat= -1, 569, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 564, 565, &end # # 41 GLN HG2 41 GLN HE21 5.00 (# 12614:19 Unique) &rst ixpk= 12614, iat= -1, 569, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 564, 565, &end # # 41 GLN QB 41 GLN HE21 6.00 (# 12615:19 Unique) &rst ixpk= 12615, iat= -1, 569, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 561, 562, &end # # 48 ALA HB1 41 GLN HE21 6.00 (# 12616:19 Unique) &rst ixpk= 12616, iat= -1, 569, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 685, 686, 687, &end # # 73 HIS HN 74 GLY HN 5.00 (# 13201:19 Unique) &rst ixpk= 13201, iat=1041,1058, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 75 ARG HN 74 GLY HN 5.00 (# 13202:19 Unique) &rst ixpk= 13202, iat=1065,1058, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 74 GLY HA2 74 GLY HN 5.00 (# 13203:19 Unique) &rst ixpk= 13203, iat= -1,1058, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1060,1061, &end # # 70 CYS HB2 74 GLY HN 5.00 (# 13204:19 Unique) &rst ixpk= 13204, iat=1011,1058, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 19-2:13226 51 GLN HE21 5.00 (# 13226:19 Single Ambig) &rst ixpk= 13226, iat= -1, 736, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 731, 732, &end # # 40 VAL MG1 51 GLN HE21 6.00 (# 13227:19 Unique) &rst ixpk= 13227, iat= -1, 736, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 547, 548, 549, &end # # 0 AMB 19-2:13388 74 GLY HN 6.00 (# 13388:19 Single Ambig) &rst ixpk= 13388, iat= -1,1058, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1=1036,1037,1009, &end # # 73 HIS HA 74 GLY HN 5.00 (# 13389:19 Unique) &rst ixpk= 13389, iat=1043,1058, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 19-2:13390 74 GLY HN 5.00 (# 13390:19 Single Ambig) &rst ixpk= 13390, iat= -1,1058, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1060,1061, 300, 301, &end # # 70 CYS HB3 74 GLY HN 5.00 (# 13391:19 Unique) &rst ixpk= 13391, iat=1012,1058, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 44 GLN HG1 44 GLN HE21 5.00 (# 13403:19 Unique) &rst ixpk= 13403, iat= -1, 629, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 624, 625, &end # # 44 GLN HG1 44 GLN HE22 5.00 (# 13409:19 Unique) &rst ixpk= 13409, iat= -1, 630, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 624, 625, &end # # 59 ARG HN 60 GLY HN 5.00 (# 13719:19 Unique) &rst ixpk= 13719, iat= 830, 854, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 61 THR HN 60 GLY HN 5.00 (# 13720:19 Unique) &rst ixpk= 13720, iat= 861, 854, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 60 GLY HA1 60 GLY HN 5.00 (# 13722:19 Unique) &rst ixpk= 13722, iat= -1, 854, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 856, 857, &end # # 60 GLY HA2 60 GLY HN 3.30 (# 13723:19 Unique) &rst ixpk= 13723, iat= -1, 854, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 856, 857, &end # # 56 CYS HB1 60 GLY HN 5.00 (# 13724:19 Unique) &rst ixpk= 13724, iat= 801, 854, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 19-2:13725 60 GLY HN 5.00 (# 13725:19 Single Ambig) &rst ixpk= 13725, iat= -1, 854, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 834, 835, 759, &end # # 60 GLY HN 61 THR HN 5.00 (# 14147:19 Unique) &rst ixpk= 14147, iat= 854, 861, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 61 THR HA 61 THR HN 5.00 (# 14152:19 Unique) &rst ixpk= 14152, iat= 863, 861, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 56 CYS HA 61 THR HN 5.00 (# 14153:19 Unique) &rst ixpk= 14153, iat= 798, 861, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 60 GLY HA1 61 THR HN 5.00 (# 14154:19 Unique) &rst ixpk= 14154, iat= -1, 861, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 856, 857, &end # # 0 AMB 19-2:14155 61 THR HN 5.00 (# 14155:19 Single Ambig) &rst ixpk= 14155, iat= -1, 861, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 865, 422, &end # # 0 AMB 19-2:14156 61 THR HN 5.00 (# 14156:19 Single Ambig) &rst ixpk= 14156, iat= -1, 861, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 856, 857, 800, &end # # 56 CYS HB1 61 THR HN 5.00 (# 14157:19 Unique) &rst ixpk= 14157, iat= 801, 861, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 59 ARG QB 61 THR HN 3.30 (# 14158:19 Unique) &rst ixpk= 14158, iat= -1, 861, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 834, 835, &end # # 59 ARG HG1 61 THR HN 5.00 (# 14159:19 Unique) &rst ixpk= 14159, iat= -1, 861, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 837, 838, &end # # 0 AMB 19-2:14160 61 THR HN 5.00 (# 14160:19 Single Ambig) &rst ixpk= 14160, iat= -1, 861, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 837, 838, 396, 397, &end # # 61 THR HG21 61 THR HN 5.00 (# 14161:19 Unique) &rst ixpk= 14161, iat= -1, 861, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 867, 868, 869, &end # # 38 GLY HN 36 GLY HN 6.00 (# 14687:19 Unique) &rst ixpk= 14687, iat= 517, 499, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 37 SER HN 36 GLY HN 5.00 (# 14689:19 Unique) &rst ixpk= 14689, iat= 506, 499, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 19-2:14690 36 GLY HN 5.00 (# 14690:19 Single Ambig) &rst ixpk= 14690, iat= -1, 499, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 482, 472, &end # # 36 GLY HA1 36 GLY HN 5.00 (# 14691:19 Unique) &rst ixpk= 14691, iat= -1, 499, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 501, 502, &end # # 36 GLY HA2 36 GLY HN 5.00 (# 14692:19 Unique) &rst ixpk= 14692, iat= -1, 499, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 501, 502, &end # # 35 HIS HA 36 GLY HN 5.00 (# 14693:19 Unique) &rst ixpk= 14693, iat= 484, 499, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 60 GLY HA1 36 GLY HN 5.00 (# 14694:19 Unique) &rst ixpk= 14694, iat= -1, 499, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 856, 857, &end # # 0 AMB 19-2:14696 36 GLY HN 5.00 (# 14696:19 Single Ambig) &rst ixpk= 14696, iat= -1, 499, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 856, 857, 487, &end # # 31 CYS HB3 36 GLY HN 5.00 (# 14697:19 Unique) &rst ixpk= 14697, iat= 439, 499, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 31 CYS HB2 36 GLY HN 5.00 (# 14698:19 Unique) &rst ixpk= 14698, iat= 438, 499, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 30 THR HG21 36 GLY HN 5.00 (# 14699:19 Unique) &rst ixpk= 14699, iat= -1, 499, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 426, 427, 428, &end # # 60 GLY HN 58 GLY HN 6.00 (# 14950:19 Unique) &rst ixpk= 14950, iat= 854, 823, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 59 ARG HN 58 GLY HN 5.00 (# 14953:19 Unique) &rst ixpk= 14953, iat= 830, 823, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 58 GLY HA1 58 GLY HN 3.30 (# 14954:19 Unique) &rst ixpk= 14954, iat= -1, 823, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 825, 826, &end # # 57 GLN HA 58 GLY HN 5.00 (# 14955:19 Unique) &rst ixpk= 14955, iat= 808, 823, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 53 CYS HB1 58 GLY HN 5.00 (# 14958:19 Unique) &rst ixpk= 14958, iat= 760, 823, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 19-2:14959 58 GLY HN 5.00 (# 14959:19 Single Ambig) &rst ixpk= 14959, iat= -1, 823, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1= 810, 813, 814, 813, 814, &end # # 53 CYS HB2 58 GLY HN 5.00 (# 14960:19 Unique) &rst ixpk= 14960, iat= 759, 823, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 52 THR HG21 58 GLY HN 5.00 (# 14961:19 Unique) &rst ixpk= 14961, iat= -1, 823, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 747, 748, 749, &end # # 72 GLY HA1 72 GLY HN 3.30 (# 15175:19 Unique) &rst ixpk= 15175, iat= -1,1034, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1=1036,1037, &end # # 0 AMB 19-2:15176 72 GLY HN 5.00 (# 15176:19 Single Ambig) &rst ixpk= 15176, iat= -1,1034, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1019, 957, &end # # 72 GLY HA2 72 GLY HN 5.00 (# 15177:19 Unique) &rst ixpk= 15177, iat= -1,1034, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1036,1037, &end # # 0 AMB 19-2:15179 72 GLY HN 5.00 (# 15179:19 Single Ambig) &rst ixpk= 15179, iat= -1,1034, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 300, 301,1021,1022, &end # # 67 CYS HB3 72 GLY HN 5.00 (# 15180:19 Unique) &rst ixpk= 15180, iat= 966,1034, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 67 CYS HB2 72 GLY HN 5.00 (# 15181:19 Unique) &rst ixpk= 15181, iat= 965,1034, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 18 HIS HN 19 GLY HN 5.00 (# 15304:19 Unique) &rst ixpk= 15304, iat= 263, 280, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 19-2:15306 19 GLY HN 5.00 (# 15306:19 Single Ambig) &rst ixpk= 15306, iat= -1, 280, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 282, 283, 265, &end # # 0 AMB 19-2:15308 19 GLY HN 5.00 (# 15308:19 Single Ambig) &rst ixpk= 15308, iat= -1, 280, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 267, 268,1060,1061, &end # # 14 CYS HB3 19 GLY HN 5.00 (# 15309:19 Unique) &rst ixpk= 15309, iat= 220, 280, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 19-2:15310 19 GLY HN 5.00 (# 15310:19 Single Ambig) &rst ixpk= 15310, iat= -1, 280, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 219, 207, 208, &end # # 55 HIS HN 55 HIS HB1 5.00 (# 84:29 Unique) &rst ixpk= 84, iat= 779, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 783, 784, &end # # 56 CYS HN 55 HIS HB1 5.00 (# 85:29 Unique) &rst ixpk= 85, iat= 796, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 783, 784, &end # # 33 THR HB 55 HIS HB1 5.00 (# 87:29 Unique) &rst ixpk= 87, iat= 462, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 783, 784, &end # # 55 HIS HA 55 HIS HB1 3.30 (# 91:29 Unique) &rst ixpk= 91, iat= 781, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr2= 783, 784, &end # # 55 HIS HN 55 HIS HB2 5.00 (# 97:29 Unique) &rst ixpk= 97, iat= 779, 783, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 56 CYS HN 55 HIS HB2 5.00 (# 98:29 Unique) &rst ixpk= 98, iat= 796, 783, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 55 HIS HA 55 HIS HB2 5.00 (# 100:29 Unique) &rst ixpk= 100, iat= 781, 783, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 33 THR HG21 55 HIS HB2 5.00 (# 104:29 Unique) &rst ixpk= 104, iat= -1, 783, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 464, 465, 466, &end # # 29 GLN HB1 29 GLN HG1 5.00 (# 112:29 Unique) &rst ixpk= 112, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 407, 408, igr2= 410, 411, &end # # 0 AMB 29-2:119 27 GLN HG1 5.00 (# 119:29 Single Ambig) &rst ixpk= 119, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 390, 391, igr2= 379, 380, &end # # 51 GLN HA 51 GLN HG1 5.00 (# 126:29 Unique) &rst ixpk= 126, iat= 726, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 731, 732, &end # # 50 GLN HG2 51 GLN HG1 5.00 (# 127:29 Unique) &rst ixpk= 127, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 714, 715, igr2= 731, 732, &end # # 39 GLN HB3 39 GLN HG1 5.00 (# 135:29 Unique) &rst ixpk= 135, iat= 529, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 531, 532, &end # # 39 GLN HB3 39 GLN HG2 5.00 (# 142:29 Unique) &rst ixpk= 142, iat= 529, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 531, 532, &end # # 39 GLN HA 39 GLN HB2 5.00 (# 148:29 Unique) &rst ixpk= 148, iat= 526, 528, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 29-2:149 0 AMB 29-1:149 3.30 (# 149:29 Double Ambig) &rst ixpk= 149, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1= 68, 69, igr2= 43, 44, &end # # 39 GLN HN 39 GLN HB3 5.00 (# 151:29 Unique) &rst ixpk= 151, iat= 524, 529, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 29-2:153 39 GLN HB3 5.00 (# 153:29 Single Ambig) &rst ixpk= 153, iat= -1, 529, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 531, 532, &end # # 39 GLN HG2 39 GLN HB3 5.00 (# 154:29 Unique) &rst ixpk= 154, iat= -1, 529, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 531, 532, &end # # 29 GLN HB2 29 GLN HG1 5.00 (# 360:29 Unique) &rst ixpk= 360, iat= 407, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 410, 411, &end # # 27 GLN HN 27 GLN HG1 5.00 (# 362:29 Unique) &rst ixpk= 362, iat= 372, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 379, 380, &end # # 27 GLN HA 27 GLN HG1 5.00 (# 364:29 Unique) &rst ixpk= 364, iat= 374, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 379, 380, &end # # 27 GLN HB2 27 GLN HG1 3.30 (# 368:29 Unique) &rst ixpk= 368, iat= 376, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr2= 379, 380, &end # # 50 GLN HN 50 GLN HG1 5.00 (# 372:29 Unique) &rst ixpk= 372, iat= 707, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 714, 715, &end # # 0 AMB 29-2:373 50 GLN HG1 6.00 (# 373:29 Single Ambig) &rst ixpk= 373, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 559, 726, igr2= 714, 715, &end # # 50 GLN HN 50 GLN HG2 5.00 (# 379:29 Unique) &rst ixpk= 379, iat= 707, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 714, 715, &end # # 0 AMB 29-2:380 50 GLN HG2 6.00 (# 380:29 Single Ambig) &rst ixpk= 380, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 559, 726, igr2= 714, 715, &end # # 4 LYS HG1 4 LYS QB 3.30 (# 384:29 Unique) &rst ixpk= 384, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1= 46, 47, igr2= 43, 44, &end # # 49 VAL MG1 50 GLN HG1 5.00 (# 547:29 Unique) &rst ixpk= 547, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 697, 698, 699, igr2= 714, 715, &end # # 12 GLU HN 12 GLU HB1 5.00 (# 548:29 Unique) &rst ixpk= 548, iat= 185, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 189, 190, &end # # 13 GLU HN 12 GLU HB1 5.00 (# 549:29 Unique) &rst ixpk= 549, iat= 200, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 189, 190, &end # # 12 GLU HA 12 GLU HB1 5.00 (# 550:29 Unique) &rst ixpk= 550, iat= 187, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 189, 190, &end # # 12 GLU HN 12 GLU HB2 5.00 (# 554:29 Unique) &rst ixpk= 554, iat= 185, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 189, 190, &end # # 12 GLU HA 12 GLU HB2 5.00 (# 555:29 Unique) &rst ixpk= 555, iat= 187, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 189, 190, &end # # 0 AMB 29-2:556 12 GLU HB2 3.30 (# 556:29 Single Ambig) &rst ixpk= 556, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1= 192, 193, igr2= 189, 190, &end # # 0 AMB 29-2:714 23 LYS QB 5.00 (# 714:29 Single Ambig) &rst ixpk= 714, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 315, 358, igr2= 319, 320, &end # # 23 LYS HA 23 LYS QB 3.30 (# 715:29 Unique) &rst ixpk= 715, iat= 317, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr2= 319, 320, &end # # 24 PRO HD2 23 LYS QB 5.00 (# 716:29 Unique) &rst ixpk= 716, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 338, 339, igr2= 319, 320, &end # # 65 ASP HB2 23 LYS QB 5.00 (# 718:29 Unique) &rst ixpk= 718, iat= 939, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 319, 320, &end # # 0 AMB 29-2:720 23 LYS QB 5.00 (# 720:29 Single Ambig) &rst ixpk= 720, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 364, 365, 366, 309, 310, 311, igr2= 319, 320, &end # # 9 PRO HD2 9 PRO HB1 5.00 (# 860:29 Unique) &rst ixpk= 860, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 139, 140, igr2= 145, 146, &end # # 28 PRO HD1 28 PRO HB1 5.00 (# 862:29 Unique) &rst ixpk= 862, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 390, 391, igr2= 396, 397, &end # # 69 LYS HN 69 LYS HB2 5.00 (# 865:29 Unique) &rst ixpk= 865, iat= 985, 989, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 64 LYS HN 64 LYS HB+ 5.00 (# 869:29 Unique) &rst ixpk= 869, iat= 913, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 917, 918, &end # # 65 ASP HN 64 LYS HB+ 5.00 (# 870:29 Unique) &rst ixpk= 870, iat= 935, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 917, 918, &end # # 0 AMB 29-2:872 0 AMB 29-1:872 3.30 (# 872:29 Double Ambig) &rst ixpk= 872, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.45, r4= 4.95, igr1= 987, 915, igr2= 989, 917, 918, &end # # 69 LYS HN 69 LYS HB3 5.00 (# 878:29 Unique) &rst ixpk= 878, iat= 985, 990, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 69 LYS HA 69 LYS HB3 5.00 (# 879:29 Unique) &rst ixpk= 879, iat= 987, 990, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 29-2:881 23 LYS QB 5.00 (# 881:29 Single Ambig) &rst ixpk= 881, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 338, 339, 963, igr2= 319, 320, &end # # 9 PRO HA 9 PRO HB1 2.70 (# 1002:29 Unique) &rst ixpk= 1002, iat= 148, -1, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr2= 145, 146, &end # # 0 AMB 29-2:1006 28 PRO HB1 5.00 (# 1006:29 Single Ambig) &rst ixpk= 1006, iat= 403, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 396, 397, &end # # 28 PRO HA 28 PRO HB1 3.30 (# 1007:29 Unique) &rst ixpk= 1007, iat= 399, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr2= 396, 397, &end # # 61 THR HB 28 PRO HB1 3.30 (# 1008:29 Unique) &rst ixpk= 1008, iat= 865, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr2= 396, 397, &end # # 61 THR HG21 28 PRO HB1 5.00 (# 1009:29 Unique) &rst ixpk= 1009, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 867, 868, 869, igr2= 396, 397, &end # # 63 ILE HD11 28 PRO HB1 5.00 (# 1011:29 Unique) &rst ixpk= 1011, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 907, 908, 909, igr2= 396, 397, &end # # 17 CYS HN 16 VAL HB 5.00 (# 1013:29 Unique) &rst ixpk= 1013, iat= 253, 241, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 29-2:1014 16 VAL HB 2.70 (# 1014:29 Single Ambig) &rst ixpk= 1014, iat= -1, 241, r1= 1.30, r2= 1.80, r3= 3.64, r4= 4.14, igr1= 243, 244, 245, 247, 248, 249, &end # # 70 CYS HN 69 LYS HB2 5.00 (# 1015:29 Unique) &rst ixpk= 1015, iat=1007, 989, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 9 PRO HA 9 PRO HB2 5.00 (# 1016:29 Unique) &rst ixpk= 1016, iat= 148, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 145, 146, &end # # 0 AMB 29-2:1019 0 AMB 29-1:1019 5.00 (# 1019:29 Double Ambig) &rst ixpk= 1019, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.94, r4= 8.44, igr1= 390, 391, 139, 140, igr2= 396, 397, 145, 146, &end # # 61 THR HB 28 PRO HB2 5.00 (# 1020:29 Unique) &rst ixpk= 1020, iat= 865, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 396, 397, &end # # 28 PRO HG2 28 PRO HB2 2.70 (# 1023:29 Unique) &rst ixpk= 1023, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90, igr1= 393, 394, igr2= 396, 397, &end # # 61 THR HG21 28 PRO HB2 5.00 (# 1024:29 Unique) &rst ixpk= 1024, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 867, 868, 869, igr2= 396, 397, &end # # 0 AMB 29-2:1026 69 LYS HB3 5.00 (# 1026:29 Single Ambig) &rst ixpk= 1026, iat= -1, 990, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 243, 244, 245, 247, 248, 249, &end # # 40 VAL MG1 34 CYS HB3 5.00 (# 1146:29 Unique) &rst ixpk= 1146, iat= -1, 477, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 547, 548, 549, &end # # 72 GLY HA2 70 CYS HB3 6.00 (# 1150:29 Unique) &rst ixpk= 1150, iat= -1,1012, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1=1036,1037, &end # # 39 GLN HN 34 CYS HB2 5.00 (# 1157:29 Unique) &rst ixpk= 1157, iat= 524, 476, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 29-2:1159 0 AMB 29-1:1159 3.30 (# 1159:29 Double Ambig) &rst ixpk= 1159, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.24, r4= 5.74, igr1= 445, 446, 766, 767, igr2= 451, 452, 772, 773, &end # # 32 PRO HA 32 PRO HB2 2.70 (# 1162:29 Unique) &rst ixpk= 1162, iat= 454, -1, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr2= 451, 452, &end # # 16 VAL HN 16 VAL HB 5.00 (# 1166:29 Unique) &rst ixpk= 1166, iat= 237, 241, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 29-2:1167 16 VAL HB 3.30 (# 1167:29 Single Ambig) &rst ixpk= 1167, iat= 239, 241, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 38 GLY HN 34 CYS HB3 5.00 (# 1290:29 Unique) &rst ixpk= 1290, iat= 517, 477, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 39 GLN HN 34 CYS HB3 5.00 (# 1291:29 Unique) &rst ixpk= 1291, iat= 524, 477, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 34 CYS HA 34 CYS HB3 5.00 (# 1293:29 Unique) &rst ixpk= 1293, iat= 474, 477, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 53 CYS HB2 34 CYS HB3 5.00 (# 1297:29 Unique) &rst ixpk= 1297, iat= 759, 477, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 29-2:1300 0 AMB 29-1:1300 3.30 (# 1300:29 Double Ambig) &rst ixpk= 1300, iat=1041, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr2=1045,1046, &end # # 75 ARG HN 0 AMB 29-1:1301 5.00 (# 1301:29 Single Ambig) &rst ixpk= 1301, iat=1065, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1045,1046, &end # # 0 AMB 29-2:1302 0 AMB 29-1:1302 5.00 (# 1302:29 Double Ambig) &rst ixpk= 1302, iat=1043, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1045,1046, &end # # 74 GLY HN 70 CYS HB3 5.00 (# 1305:29 Unique) &rst ixpk= 1305, iat=1058,1012, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 70 CYS HA 70 CYS HB3 5.00 (# 1308:29 Unique) &rst ixpk= 1308, iat=1009,1012, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 76 VAL MGX 70 CYS HB3 5.00 (# 1310:29 Unique) &rst ixpk= 1310, iat= -1,1012, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1095,1096,1097,1099,1100,1101, &end # # 53 CYS HA 53 CYS HB1 5.00 (# 1312:29 Unique) &rst ixpk= 1312, iat= 757, 760, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 29-2:1317 17 CYS HB2 5.00 (# 1317:29 Single Ambig) &rst ixpk= 1317, iat= -1, 257, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 280, 305, &end # # 17 CYS HA 17 CYS HB2 5.00 (# 1318:29 Unique) &rst ixpk= 1318, iat= 255, 257, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 29-2:1322 0 AMB 29-1:1322 5.00 (# 1322:29 Double Ambig) &rst ixpk= 1322, iat= -1, 476, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 472, 482, &end # # 34 CYS HA 34 CYS HB2 3.30 (# 1323:29 Unique) &rst ixpk= 1323, iat= 474, 476, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 0 AMB 29-2:1326 0 AMB 29-1:1326 3.30 (# 1326:29 Manually) &rst ixpk= 1326, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1= 759, 219, igr2= 476,1011, &end # # 38 GLY HN 34 CYS HB2 5.00 (# 1327:29 Unique) &rst ixpk= 1327, iat= 517, 476, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 70 CYS HA 70 CYS HB2 5.00 (# 1330:29 Unique) &rst ixpk= 1330, iat=1009,1011, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 29-2:1335 0 AMB 29-1:1335 5.00 (# 1335:29 Double Ambig) &rst ixpk= 1335, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 547, 548, 549,1095,1096,1097,1099,1100,1101, igr2= 476,1011, &end # # 42 MET HN 42 MET HG1 5.00 (# 1338:29 Unique) &rst ixpk= 1338, iat= 574, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 581, 582, &end # # 42 MET HA 42 MET HG1 5.00 (# 1339:29 Unique) &rst ixpk= 1339, iat= 576, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 581, 582, &end # # 0 AMB 29-2:1342 0 AMB 29-1:1342 3.30 (# 1342:29 Double Ambig) &rst ixpk= 1342, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.44, r4= 5.94, igr1= 578, 579, 587, 588, 589, igr2= 581, 582, 581, 582, &end # # 42 MET HN 42 MET HG2 5.00 (# 1344:29 Unique) &rst ixpk= 1344, iat= 574, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 581, 582, &end # # 54 PRO HA 54 PRO HB1 3.30 (# 1350:29 Unique) &rst ixpk= 1350, iat= 775, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr2= 772, 773, &end # # 29 GLN HN 29 GLN HB1 5.00 (# 1352:29 Unique) &rst ixpk= 1352, iat= 403, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 407, 408, &end # # 0 AMB 29-2:1354 0 AMB 29-1:1354 3.30 (# 1354:29 Double Ambig) &rst ixpk= 1354, iat= 830, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr2= 834, 835, &end # # 0 AMB 29-2:1355 59 ARG QB 5.00 (# 1355:29 Single Ambig) &rst ixpk= 1355, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 843, 861, igr2= 834, 835, &end # # 59 ARG HA 59 ARG QB 2.70 (# 1356:29 Unique) &rst ixpk= 1356, iat= 832, -1, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr2= 834, 835, &end # # 32 PRO HD1 32 PRO HB2 3.30 (# 1357:29 Unique) &rst ixpk= 1357, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1= 445, 446, igr2= 451, 452, &end # # 29 GLN HA 29 GLN HB2 5.00 (# 1362:29 Unique) &rst ixpk= 1362, iat= 405, 407, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 17 CYS HA 17 CYS HB3 3.30 (# 1526:29 Unique) &rst ixpk= 1526, iat= 255, 258, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 0 AMB 29-2:1532 0 AMB 29-1:1532 8.00 (# 1532:29 Double Ambig) &rst ixpk= 1532, iat= 759, 800, r1= 1.30, r2= 1.80, r3= 8.00, r4= 8.50, &end # # 62 LEU HD21 56 CYS HB2 5.00 (# 1533:29 Unique) &rst ixpk= 1533, iat= -1, 800, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 888, 889, 890, &end # # 0 AMB 29-2:1535 0 AMB 29-1:1535 2.70 (# 1535:29 Double Ambig) &rst ixpk= 1535, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90, igr1= 215, 434, igr2= 220, 439, &end # # 0 AMB 29-2:1536 0 AMB 29-1:1536 5.00 (# 1536:29 Double Ambig) &rst ixpk= 1536, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 482, 472, 253, 830, igr2= 439, 220, 760, &end # # 0 AMB 29-2:1540 0 AMB 29-1:1540 5.00 (# 1540:29 Double Ambig) &rst ixpk= 1540, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1095,1096,1097,1099,1100,1101, 547, 548, 549, igr2= 220, 760, &end # # 53 CYS HN 53 CYS HB1 3.30 (# 1541:29 Unique) &rst ixpk= 1541, iat= 755, 760, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 31 CYS HA 31 CYS HB3 5.00 (# 1542:29 Unique) &rst ixpk= 1542, iat= 436, 439, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 14 CYS HB2 14 CYS HB3 3.30 (# 1545:29 manually assigned 2/17/00) &rst ixpk= 1545, iat= 219, 220, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 17 CYS HN 17 CYS HB2 5.00 (# 1548:29 Unique) &rst ixpk= 1548, iat= 253, 257, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 29-2:1549 17 CYS HB2 5.00 (# 1549:29 Single Ambig) &rst ixpk= 1549, iat= 965, 257, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 31 CYS HB2 56 CYS HB1 5.00 (# 1558:29 Unique) &rst ixpk= 1558, iat= 438, 801, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 62 LEU HD21 56 CYS HB1 5.00 (# 1559:29 Unique) &rst ixpk= 1559, iat= -1, 801, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 888, 889, 890, &end # # 24 PRO HA 24 PRO HB1 3.30 (# 1563:29 Unique) &rst ixpk= 1563, iat= 347, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr2= 344, 345, &end # # 29 GLN HA 29 GLN HB1 5.00 (# 1568:29 Unique) &rst ixpk= 1568, iat= 405, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 407, 408, &end # # 60 GLY HN 0 AMB 29-1:1569 5.00 (# 1569:29 Single Ambig) &rst ixpk= 1569, iat= 854, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 834, 835, &end # # 53 CYS HN 53 CYS HB2 5.00 (# 1570:29 Unique) &rst ixpk= 1570, iat= 755, 759, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 53 CYS HA 53 CYS HB2 3.30 (# 1573:29 Unique) &rst ixpk= 1573, iat= 757, 759, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 0 AMB 29-2:1575 0 AMB 29-1:1575 2.70 (# 1575:29 Double Ambig) &rst ixpk= 1575, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.89, r4= 4.39, igr1= 840, 841, 800, igr2= 834, 835, 759, &end # # 0 AMB 29-2:1576 0 AMB 29-1:1576 3.30 (# 1576:29 Double Ambig) &rst ixpk= 1576, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1= 476,1011, igr2= 759, 219, &end # # 40 VAL MG1 53 CYS HB2 5.00 (# 1579:29 Unique) &rst ixpk= 1579, iat= -1, 759, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 547, 548, 549, &end # # 31 CYS HA 31 CYS HB2 5.00 (# 1583:29 Unique) &rst ixpk= 1583, iat= 436, 438, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 29-2:1584 66 PRO HB1 2.70 (# 1584:29 Single Ambig) &rst ixpk= 1584, iat= 957, -1, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr2= 954, 955, &end # # 0 AMB 29-2:1585 0 AMB 29-1:1585 3.30 (# 1585:29 Double Ambig) &rst ixpk= 1585, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.24, r4= 5.74, igr1= 948, 949, 766, 767, igr2= 954, 955, 772, 773, &end # # 0 AMB 29-2:1586 0 AMB 29-1:1586 5.00 (# 1586:29 Double Ambig) &rst ixpk= 1586, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 948, 949, 477, igr2= 954, 955, 438, &end # # 0 AMB 29-2:1588 0 AMB 29-1:1588 5.00 (# 1588:29 Double Ambig) &rst ixpk= 1588, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 900, 901, 902, 888, 889, 890, igr2= 954, 955, 438, &end # # 24 PRO HA 24 PRO HB2 5.00 (# 1591:29 Unique) &rst ixpk= 1591, iat= 347, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 344, 345, &end # # 0 AMB 29-2:1593 66 PRO HB2 3.30 (# 1593:29 Single Ambig) &rst ixpk= 1593, iat= 957, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr2= 954, 955, &end # # 0 AMB 29-2:1735 14 CYS HB3 3.30 (# 1735:29 Single Ambig) &rst ixpk= 1735, iat= -1, 220, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 217,1060,1061, &end # # 14 CYS HN 14 CYS HB2 3.30 (# 1739:29 Unique) &rst ixpk= 1739, iat= 215, 219, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 0 AMB 29-2:1740 14 CYS HB2 3.30 (# 1740:29 Single Ambig) &rst ixpk= 1740, iat= -1, 219, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 217,1060,1061, &end # # 76 VAL MGX 14 CYS HB2 5.00 (# 1742:29 Unique) &rst ixpk= 1742, iat= -1, 219, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1095,1096,1097,1099,1100,1101, &end # # 0 AMB 29-2:1743 0 AMB 29-1:1743 5.00 (# 1743:29 Double Ambig) &rst ixpk= 1743, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 800, 783, 784, igr2= 438, 772, 773, &end # # 0 AMB 29-2:1844 67 CYS HB3 5.00 (# 1844:29 Single Ambig) &rst ixpk= 1844, iat= 961, 966, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 67 CYS HA 67 CYS HB3 5.00 (# 1846:29 Unique) &rst ixpk= 1846, iat= 963, 966, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 29-2:1849 67 CYS HB2 5.00 (# 1849:29 Single Ambig) &rst ixpk= 1849, iat= 961, 965, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 29-2:1852 67 CYS HB2 5.00 (# 1852:29 Single Ambig) &rst ixpk= 1852, iat= 957, 965, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 67 CYS HA 67 CYS HB2 5.00 (# 1853:29 Unique) &rst ixpk= 1853, iat= 963, 965, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 29-2:1954 67 CYS HB3 5.00 (# 1954:29 Single Ambig) &rst ixpk= 1954, iat= -1, 966, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1019, 957, &end # # 17 CYS HB2 67 CYS HB2 5.00 (# 1957:29 Unique) &rst ixpk= 1957, iat= 257, 965, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 78 ARG HA 78 ARG HB+ 3.30 (# 1959:29 Unique) &rst ixpk= 1959, iat=1122, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr2=1124,1125, &end # # 78 ARG HN 78 ARG HB- 5.00 (# 1960:29 Unique) &rst ixpk= 1960, iat=1120, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1124,1125, &end # # 78 ARG HA 78 ARG HB- 5.00 (# 1961:29 Unique) &rst ixpk= 1961, iat=1122, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1124,1125, &end # # 13 GLU HN 13 GLU HB1 5.00 (# 2117:29 Unique) &rst ixpk= 2117, iat= 200, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 204, 205, &end # # 13 GLU HA 13 GLU HB1 5.00 (# 2118:29 Unique) &rst ixpk= 2118, iat= 202, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 204, 205, &end # # 0 AMB 29-2:2119 0 AMB 29-1:2119 5.00 (# 2119:29 Double Ambig) &rst ixpk= 2119, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 200, 634, igr2= 204, 205, 597, 598, &end # # 13 GLU HA 13 GLU HB2 5.00 (# 2120:29 Unique) &rst ixpk= 2120, iat= 202, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 204, 205, &end # # 78 ARG HD1 78 ARG HB+ 5.00 (# 2122:29 Unique) &rst ixpk= 2122, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1130,1131, igr2=1124,1125, &end # # 43 ARG HA 43 ARG HB+ 5.00 (# 2124:29 Unique) &rst ixpk= 2124, iat= 595, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 597, 598, &end # # 7 ARG HA 7 ARG QB 5.00 (# 2129:29 Unique) &rst ixpk= 2129, iat= 97, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 99, 100, &end # # 0 AMB 29-2:2264 43 ARG HB- 5.00 (# 2264:29 Single Ambig) &rst ixpk= 2264, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 593, 617, igr2= 597, 598, &end # # 43 ARG HA 43 ARG HB- 5.00 (# 2265:29 Unique) &rst ixpk= 2265, iat= 595, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 597, 598, &end # # 27 GLN HA 27 GLN HB2 5.00 (# 2444:29 Unique) &rst ixpk= 2444, iat= 374, 376, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 28 PRO HD1 27 GLN HB2 5.00 (# 2445:29 Unique) &rst ixpk= 2445, iat= -1, 376, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 390, 391, &end # # 27 GLN HN 27 GLN HB2 5.00 (# 2450:29 Unique) &rst ixpk= 2450, iat= 372, 376, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 27 GLN HA 27 GLN HB2 5.00 (# 2451:29 Unique) &rst ixpk= 2451, iat= 374, 376, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 28 PRO HD1 27 GLN HB2 5.00 (# 2452:29 Unique) &rst ixpk= 2452, iat= -1, 376, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 390, 391, &end # # 27 GLN HG1 27 GLN HB2 3.30 (# 2453:29 Unique) &rst ixpk= 2453, iat= -1, 376, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 379, 380, &end # # 0 AMB 29-2:2575 0 AMB 29-1:2575 3.30 (# 2575:29 Double Ambig) &rst ixpk= 2575, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.67, r4= 5.17, igr1=1105, 593, igr2=1109,1110, 561, 562, &end # # 0 AMB 29-2:2576 0 AMB 29-1:2576 3.30 (# 2576:29 Double Ambig) &rst ixpk= 2576, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.67, r4= 5.17, igr1= 61, 557, igr2= 65, 66, 561, 562, &end # # 0 AMB 29-2:2577 0 AMB 29-1:2577 3.30 (# 2577:29 Double Ambig) &rst ixpk= 2577, iat=1107, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr2=1109,1110, &end # # 0 AMB 29-2:2580 0 AMB 29-1:2580 5.00 (# 2580:29 Double Ambig) &rst ixpk= 2580, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 551, 552, 553, igr2= 561, 562, &end # # 42 MET HN 0 AMB 29-1:2581 5.00 (# 2581:29 Single Ambig) &rst ixpk= 2581, iat= 574, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr2= 561, 562, 711, 712, &end # # 50 GLN HA 0 AMB 29-1:2583 2.70 (# 2583:29 Single Ambig) &rst ixpk= 2583, iat= 709, -1, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr2= 711, 712, &end # # 41 GLN HA 0 AMB 29-1:2584 2.70 (# 2584:29 Single Ambig) &rst ixpk= 2584, iat= 559, -1, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr2= 561, 562, &end # # 0 AMB 29-2:2587 0 AMB 29-1:2587 2.70 (# 2587:29 Double Ambig) &rst ixpk= 2587, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90, igr1= 564, 565, igr2= 561, 562, &end # # 44 GLN HN 44 GLN HB3 5.00 (# 2588:29 Unique) &rst ixpk= 2588, iat= 617, 622, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 44 GLN HA 43 ARG HB+ 6.00 (# 2589:29 Manually 022100) &rst ixpk= 2589, iat= 619, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 597, 598, &end # # 0 AMB 29-2:2775 0 AMB 29-1:2775 5.00 (# 2775:29 Double Ambig) &rst ixpk= 2775, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.24, r4= 8.74, igr1= 685, 686, 687, 992, 993, igr2= 561, 562, 995, 996, &end # # 44 GLN HA 44 GLN HB2 5.00 (# 2918:29 Unique) &rst ixpk= 2918, iat= 619, 621, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 69 LYS HE1 69 LYS HD2 5.00 (# 2924:29 Unique) &rst ixpk= 2924, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 998, 999, igr2= 995, 996, &end # # 0 AMB 29-2:2925 69 LYS HD2 3.30 (# 2925:29 Single Ambig) &rst ixpk= 2925, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.99, r4= 5.49, igr1= 243, 244, 245, 247, 248, 249, igr2= 995, 996, &end # # 0 AMB 29-2:2927 69 LYS HD1 5.00 (# 2927:29 Single Ambig) &rst ixpk= 2927, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 243, 244, 245, 247, 248, 249, igr2= 995, 996, &end # # 0 AMB 29-2:3159 0 AMB 29-1:3159 3.30 (# 3159:29 Double Ambig) &rst ixpk= 3159, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.24, r4= 5.74, igr1= 998, 999, 328, 329, igr2= 995, 996, 325, 326, &end # # 65 ASP HB2 23 LYS HD1 5.00 (# 3160:29 Unique) &rst ixpk= 3160, iat= 939, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 325, 326, &end # # 26 THR HG21 23 LYS HD1 5.00 (# 3164:29 Unique) &rst ixpk= 3164, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 364, 365, 366, igr2= 325, 326, &end # # 64 LYS HA 64 LYS HD1 5.00 (# 3680:29 Unique) &rst ixpk= 3680, iat= 915, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 923, 924, &end # # 64 LYS HE1 64 LYS HD1 3.30 (# 3681:29 Unique) &rst ixpk= 3681, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1= 926, 927, igr2= 923, 924, &end # # 24 PRO HD1 24 PRO HG1 3.30 (# 4092:29 Unique) &rst ixpk= 4092, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1= 338, 339, igr2= 341, 342, &end # # 24 PRO HD2 24 PRO HG1 5.00 (# 4093:29 Unique) &rst ixpk= 4093, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 338, 339, igr2= 341, 342, &end # # 0 AMB 29-2:4097 24 PRO HG1 5.00 (# 4097:29 Single Ambig) &rst ixpk= 4097, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 243, 244, 245, 247, 248, 249, igr2= 341, 342, &end # # 24 PRO HD1 24 PRO HG2 5.00 (# 4098:29 Unique) &rst ixpk= 4098, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 338, 339, igr2= 341, 342, &end # # 24 PRO HD2 24 PRO HG2 5.00 (# 4099:29 Unique) &rst ixpk= 4099, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 338, 339, igr2= 341, 342, &end # # 24 PRO HB1 24 PRO HG2 5.00 (# 4100:29 Unique) &rst ixpk= 4100, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 344, 345, igr2= 341, 342, &end # # 0 AMB 29-2:4101 24 PRO HG2 5.00 (# 4101:29 Single Ambig) &rst ixpk= 4101, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 243, 244, 245, 247, 248, 249, igr2= 341, 342, &end # # 28 PRO HD1 28 PRO HG2 2.70 (# 4225:29 Unique) &rst ixpk= 4225, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90, igr1= 390, 391, igr2= 393, 394, &end # # 59 ARG HN 59 ARG HG1 5.00 (# 4231:29 Unique) &rst ixpk= 4231, iat= 830, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 837, 838, &end # # 59 ARG HA 59 ARG HG1 5.00 (# 4233:29 Unique) &rst ixpk= 4233, iat= 832, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 837, 838, &end # # 59 ARG HD1 59 ARG HG1 5.00 (# 4234:29 Unique) &rst ixpk= 4234, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 840, 841, igr2= 837, 838, &end # # 63 ILE HD11 28 PRO HG1 5.00 (# 4239:29 Unique) &rst ixpk= 4239, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 907, 908, 909, igr2= 393, 394, &end # # 28 PRO HD1 28 PRO HG1 5.00 (# 4241:29 Unique) &rst ixpk= 4241, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 390, 391, igr2= 393, 394, &end # # 59 ARG HN 59 ARG HG2 5.00 (# 4245:29 Unique) &rst ixpk= 4245, iat= 830, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 837, 838, &end # # 59 ARG HA 59 ARG HG2 5.00 (# 4247:29 Unique) &rst ixpk= 4247, iat= 832, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 837, 838, &end # # 63 ILE HA 63 ILE HG11 5.00 (# 4248:29 Unique) &rst ixpk= 4248, iat= 896, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 904, 905, &end # # 63 ILE HD11 63 ILE HG11 2.70 (# 4249:29 Unique) &rst ixpk= 4249, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.64, r4= 4.14, igr1= 907, 908, 909, igr2= 904, 905, &end # # 59 ARG HD1 59 ARG HG2 3.30 (# 4366:29 Unique) &rst ixpk= 4366, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1= 840, 841, igr2= 837, 838, &end # # 63 ILE HN 63 ILE HG11 5.00 (# 4368:29 Unique) &rst ixpk= 4368, iat= 894, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 904, 905, &end # # 9 PRO HD2 9 PRO HG2 5.00 (# 4478:29 Unique) &rst ixpk= 4478, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 139, 140, igr2= 142, 143, &end # # 9 PRO HD2 9 PRO HG1 5.00 (# 4479:29 Unique) &rst ixpk= 4479, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 139, 140, igr2= 142, 143, &end # # 0 AMB 29-2:4592 9 PRO HG2 5.00 (# 4592:29 Single Ambig) &rst ixpk= 4592, iat= 148, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 142, 143, &end # # 9 PRO HD1 9 PRO HG2 3.30 (# 4593:29 Unique) &rst ixpk= 4593, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1= 139, 140, igr2= 142, 143, &end # # 0 AMB 29-2:4602 0 AMB 29-1:4602 3.30 (# 4602:29 Double Ambig) &rst ixpk= 4602, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.24, r4= 5.74, igr1= 603, 604,1130,1131, igr2= 600, 601,1127,1128, &end # # 11 LEU HN 11 LEU HG 5.00 (# 4604:29 Unique) &rst ixpk= 4604, iat= 166, 173, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 29-2:4605 0 AMB 29-1:4605 3.30 (# 4605:29 Double Ambig) &rst ixpk= 4605, iat= 168, 173, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 43 ARG HA 43 ARG HG1 5.00 (# 4606:29 Unique) &rst ixpk= 4606, iat= 595, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 600, 601, &end # # 0 AMB 29-2:4607 0 AMB 29-1:4607 3.30 (# 4607:29 Double Ambig) &rst ixpk= 4607, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 603, 604,1130,1131, 105, 106, igr2= 600, 601,1127,1128, 102, 103, &end # # 62 LEU HN 62 LEU HG 5.00 (# 4611:29 Unique) &rst ixpk= 4611, iat= 875, 882, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 31 CYS HA 62 LEU HG 5.00 (# 4612:29 Unique) &rst ixpk= 4612, iat= 436, 882, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 6 ILE HA 6 ILE HG12 5.00 (# 4616:29 Unique) &rst ixpk= 4616, iat= 78, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 86, 87, &end # # 66 PRO HD2 66 PRO HG1 5.00 (# 4725:29 Unique) &rst ixpk= 4725, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 948, 949, igr2= 951, 952, &end # # 66 PRO HB2 66 PRO HG1 3.30 (# 4726:29 Unique) &rst ixpk= 4726, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1= 954, 955, igr2= 951, 952, &end # # 0 AMB 29-2:4729 66 PRO HG2 5.00 (# 4729:29 Single Ambig) &rst ixpk= 4729, iat= 957, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 951, 952, &end # # 66 PRO HD1 66 PRO HG2 3.30 (# 4730:29 Unique) &rst ixpk= 4730, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1= 948, 949, igr2= 951, 952, &end # # 66 PRO HD2 66 PRO HG2 5.00 (# 4731:29 Unique) &rst ixpk= 4731, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 948, 949, igr2= 951, 952, &end # # 66 PRO HB2 66 PRO HG2 5.00 (# 4734:29 Unique) &rst ixpk= 4734, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 954, 955, igr2= 951, 952, &end # # 7 ARG HD1 7 ARG HG2 3.30 (# 4740:29 Unique) &rst ixpk= 4740, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1= 105, 106, igr2= 102, 103, &end # # 11 LEU HD21 11 LEU HG 5.00 (# 4745:29 Unique) &rst ixpk= 4745, iat= -1, 173, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 179, 180, 181, &end # # 62 LEU HD21 62 LEU HG 3.30 (# 4749:29 Unique) &rst ixpk= 4749, iat= -1, 882, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 888, 889, 890, &end # # 0 AMB 29-2:4750 0 AMB 29-1:4750 5.00 (# 4750:29 Double Ambig) &rst ixpk= 4750, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 123, 80, igr2= 129, 130, 86, 87, &end # # 8 ILE HN 0 AMB 29-1:4944 5.00 (# 4944:29 Single Ambig) &rst ixpk= 4944, iat= 119, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 129, 130, &end # # 0 AMB 29-2:4945 0 AMB 29-1:4945 5.00 (# 4945:29 Double Ambig) &rst ixpk= 4945, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 121, 693, igr2= 129, 130, 600, 601, &end # # 8 ILE HA 0 AMB 29-1:4947 5.00 (# 4947:29 Single Ambig) &rst ixpk= 4947, iat= 121, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 129, 130, &end # # 0 AMB 29-2:5047 32 PRO HG1 5.00 (# 5047:29 Single Ambig) &rst ixpk= 5047, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 472, 482, igr2= 448, 449, &end # # 32 PRO HD1 32 PRO HG1 2.70 (# 5048:29 Unique) &rst ixpk= 5048, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90, igr1= 445, 446, igr2= 448, 449, &end # # 54 PRO HD2 54 PRO HG1 5.00 (# 5055:29 Unique) &rst ixpk= 5055, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 766, 767, igr2= 769, 770, &end # # 75 ARG HA 75 ARG HG2 5.00 (# 5058:29 Unique) &rst ixpk= 5058, iat=1067, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1072,1073, &end # # 13 GLU HA 75 ARG HG2 5.00 (# 5059:29 Unique) &rst ixpk= 5059, iat= 202, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1072,1073, &end # # 75 ARG HD1 75 ARG HG2 3.30 (# 5060:29 Unique) &rst ixpk= 5060, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1=1075,1076, igr2=1072,1073, &end # # 75 ARG HA 75 ARG HG1 5.00 (# 5061:29 Unique) &rst ixpk= 5061, iat=1067, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1072,1073, &end # # 75 ARG HD1 75 ARG HG1 5.00 (# 5062:29 Unique) &rst ixpk= 5062, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1075,1076, igr2=1072,1073, &end # # 54 PRO HD1 54 PRO HG1 5.00 (# 5171:29 Unique) &rst ixpk= 5171, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 766, 767, igr2= 769, 770, &end # # 54 PRO HD2 54 PRO HG2 5.00 (# 5174:29 Unique) &rst ixpk= 5174, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 766, 767, igr2= 769, 770, &end # # 54 PRO HD1 54 PRO HG2 5.00 (# 5176:29 Unique) &rst ixpk= 5176, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 766, 767, igr2= 769, 770, &end # # 54 PRO HB1 54 PRO HG2 5.00 (# 5177:29 Unique) &rst ixpk= 5177, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 772, 773, igr2= 769, 770, &end # # 69 LYS HA 69 LYS HG1 5.00 (# 5307:29 Unique) &rst ixpk= 5307, iat= 987, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 992, 993, &end # # 69 LYS HE1 69 LYS HG1 5.00 (# 5308:29 Unique) &rst ixpk= 5308, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 998, 999, igr2= 992, 993, &end # # 0 AMB 29-2:5312 69 LYS HG1 5.00 (# 5312:29 Single Ambig) &rst ixpk= 5312, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 241, 995, 996, igr2= 992, 993, &end # # 69 LYS HB2 69 LYS HG2 3.30 (# 5313:29 Unique) &rst ixpk= 5313, iat= 989, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr2= 992, 993, &end # # 69 LYS HA 69 LYS HG2 3.30 (# 5315:29 Unique) &rst ixpk= 5315, iat= 987, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr2= 992, 993, &end # # 69 LYS HE1 69 LYS HG2 5.00 (# 5316:29 Unique) &rst ixpk= 5316, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 998, 999, igr2= 992, 993, &end # # 0 AMB 29-2:5317 69 LYS HG2 5.00 (# 5317:29 Single Ambig) &rst ixpk= 5317, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 241, 995, 996, igr2= 992, 993, &end # # 0 AMB 29-2:5318 69 LYS HG2 3.30 (# 5318:29 Single Ambig) &rst ixpk= 5318, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.45, r4= 4.95, igr1= 990, 995, 996, igr2= 992, 993, &end # # 76 VAL MGX 69 LYS HG2 5.00 (# 5320:29 Unique) &rst ixpk= 5320, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1095,1096,1097,1099,1100,1101, igr2= 992, 993, &end # # 69 LYS HB2 69 LYS HG1 5.00 (# 5437:29 Unique) &rst ixpk= 5437, iat= 989, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 992, 993, &end # # 57 GLN HA 57 GLN HB3 3.30 (# 5535:29 Unique) &rst ixpk= 5535, iat= 808, 811, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 57 GLN HA 57 GLN HB2 5.00 (# 5537:29 Unique) &rst ixpk= 5537, iat= 808, 810, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 29-2:5685 62 LEU HD11 5.00 (# 5685:29 Single Ambig) &rst ixpk= 5685, iat= 436, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 884, 885, 886, &end # # 32 PRO HD1 62 LEU HD11 3.30 (# 5686:29 Unique) &rst ixpk= 5686, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.45, r4= 4.95, igr1= 445, 446, igr2= 884, 885, 886, &end # # 32 PRO HB2 62 LEU HD11 5.00 (# 5687:29 Unique) &rst ixpk= 5687, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 451, 452, igr2= 884, 885, 886, &end # # 62 LEU HB2 62 LEU HD11 5.00 (# 5688:29 Unique) &rst ixpk= 5688, iat= 879, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 884, 885, 886, &end # # 62 LEU HB3 62 LEU HD11 3.30 (# 5689:29 Unique) &rst ixpk= 5689, iat= 880, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr2= 884, 885, 886, &end # # 11 LEU HA 11 LEU HD11 5.00 (# 5986:29 Unique) &rst ixpk= 5986, iat= 168, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 175, 176, 177, &end # # 0 AMB 29-2:5987 11 LEU HD11 5.00 (# 5987:29 Single Ambig) &rst ixpk= 5987, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1107,1091, igr2= 175, 176, 177, &end # # 75 ARG HD1 11 LEU HD11 5.00 (# 5988:29 Unique) &rst ixpk= 5988, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1075,1076, igr2= 175, 176, 177, &end # # 0 AMB 29-2:5992 11 LEU HD11 3.30 (# 5992:29 Single Ambig) &rst ixpk= 5992, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.45, r4= 4.95, igr1= 170,1069, igr2= 175, 176, 177, &end # # 0 AMB 29-2:5993 11 LEU HD11 5.00 (# 5993:29 Single Ambig) &rst ixpk= 5993, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1=1072,1073,1070, igr2= 175, 176, 177, &end # # 11 LEU HB3 11 LEU HD11 5.00 (# 5994:29 Unique) &rst ixpk= 5994, iat= 171, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 175, 176, 177, &end # # 64 LYS HE1 64 LYS HG1 5.00 (# 6240:29 Unique) &rst ixpk= 6240, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 926, 927, igr2= 920, 921, &end # # 0 AMB 29-2:6247 11 LEU HD11 5.00 (# 6247:29 Single Ambig) &rst ixpk= 6247, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1=1072,1073, 173, igr2= 175, 176, 177, &end # # 0 AMB 29-2:6368 0 AMB 29-1:6368 5.00 (# 6368:29 Double Ambig) &rst ixpk= 6368, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 915, 317, igr2= 920, 921, 322, 323, &end # # 64 LYS HB+ 64 LYS HG1 3.30 (# 6369:29 Unique) &rst ixpk= 6369, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1= 917, 918, igr2= 920, 921, &end # # 0 AMB 29-2:6372 0 AMB 29-1:6372 3.30 (# 6372:29 Double Ambig) &rst ixpk= 6372, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.24, r4= 5.74, igr1= 917, 918, 43, 44, igr2= 920, 921, 46, 47, &end # # 64 LYS HA 64 LYS HG2 5.00 (# 6375:29 Unique) &rst ixpk= 6375, iat= 915, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 920, 921, &end # # 62 LEU HN 61 THR HB 5.00 (# 6497:29 Unique) &rst ixpk= 6497, iat= 875, 865, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 61 THR HA 61 THR HB 3.30 (# 6501:29 Unique) &rst ixpk= 6501, iat= 863, 865, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 28 PRO HG2 61 THR HB 3.30 (# 6507:29 Unique) &rst ixpk= 6507, iat= -1, 865, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 393, 394, &end # # 0 AMB 29-2:6508 61 THR HB 5.00 (# 6508:29 Single Ambig) &rst ixpk= 6508, iat= -1, 865, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 396, 397, 393, 394, &end # # 61 THR HG21 61 THR HB 3.30 (# 6509:29 Unique) &rst ixpk= 6509, iat= -1, 865, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 867, 868, 869, &end # # 0 AMB 29-2:6516 23 LYS HG1 5.00 (# 6516:29 Single Ambig) &rst ixpk= 6516, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 328, 329, 966, igr2= 322, 323, &end # # 24 PRO HD2 23 LYS HG2 5.00 (# 6616:29 Unique) &rst ixpk= 6616, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 338, 339, igr2= 322, 323, &end # # 0 AMB 29-2:6617 23 LYS HG2 5.00 (# 6617:29 Single Ambig) &rst ixpk= 6617, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 328, 329, 966, igr2= 322, 323, &end # # 12 GLU HN 11 LEU HD21 5.00 (# 7107:29 Unique) &rst ixpk= 7107, iat= 185, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 179, 180, 181, &end # # 0 AMB 29-2:7108 0 AMB 29-1:7108 5.00 (# 7108:29 Double Ambig) &rst ixpk= 7108, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 894,1105, igr2= 888, 889, 890, 179, 180, 181, &end # # 11 LEU HA 11 LEU HD21 3.30 (# 7110:29 Unique) &rst ixpk= 7110, iat= 168, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr2= 179, 180, 181, &end # # 0 AMB 29-2:7111 11 LEU HD21 2.70 (# 7111:29 Single Ambig) &rst ixpk= 7111, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.64, r4= 4.14, igr1=1107,1091, igr2= 179, 180, 181, &end # # 77 GLU HG1 11 LEU HD21 5.00 (# 7113:29 Unique) &rst ixpk= 7113, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1112,1113, igr2= 179, 180, 181, &end # # 77 GLU HB1 11 LEU HD21 5.00 (# 7114:29 Unique) &rst ixpk= 7114, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1109,1110, igr2= 179, 180, 181, &end # # 12 GLU HB2 11 LEU HD21 6.00 (# 7115:29 Unique) &rst ixpk= 7115, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 189, 190, igr2= 179, 180, 181, &end # # 0 AMB 29-2:7116 11 LEU HD21 5.00 (# 7116:29 Single Ambig) &rst ixpk= 7116, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1124,1125, igr2= 179, 180, 181, &end # # 0 AMB 29-2:7117 11 LEU HD21 5.00 (# 7117:29 Single Ambig) &rst ixpk= 7117, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 170,1069,1124,1125, igr2= 179, 180, 181, &end # # 0 AMB 29-2:7118 0 AMB 29-1:7118 3.30 (# 7118:29 Double Ambig) &rst ixpk= 7118, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.60, r4= 6.10, igr1=1072,1073, 173, 879, igr2= 179, 180, 181, 888, 889, 890, &end # # 55 HIS HD2 62 LEU HD21 5.00 (# 7123:29 Unique) &rst ixpk= 7123, iat= 792, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 888, 889, 890, &end # # 0 AMB 29-2:7302 26 THR HB 5.00 (# 7302:29 Single Ambig) &rst ixpk= 7302, iat= -1, 362, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 358, 315, &end # # 27 GLN HN 26 THR HB 5.00 (# 7303:29 Unique) &rst ixpk= 7303, iat= 372, 362, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 26 THR HA 26 THR HB 3.30 (# 7304:29 Unique) &rst ixpk= 7304, iat= 360, 362, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 0 AMB 29-2:7306 26 THR HB 2.70 (# 7306:29 Single Ambig) &rst ixpk= 7306, iat= -1, 362, r1= 1.30, r2= 1.80, r3= 3.64, r4= 4.14, igr1= 364, 365, 366, 309, 310, 311, &end # # 16 VAL HN 16 VAL MG2 5.00 (# 7318:29 Unique) &rst ixpk= 7318, iat= 237, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 247, 248, 249, &end # # 17 CYS HN 16 VAL MG2 5.00 (# 7319:29 Unique) &rst ixpk= 7319, iat= 253, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 247, 248, 249, &end # # 16 VAL HA 16 VAL MG2 3.30 (# 7321:29 Unique) &rst ixpk= 7321, iat= 239, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr2= 247, 248, 249, &end # # 0 AMB 29-2:7322 16 VAL MG2 5.00 (# 7322:29 Single Ambig) &rst ixpk= 7322, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 998, 999, igr2= 247, 248, 249, &end # # 0 AMB 29-2:7323 16 VAL MG2 2.70 (# 7323:29 Single Ambig) &rst ixpk= 7323, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.89, r4= 4.39, igr1= 995, 996, 241, igr2= 247, 248, 249, &end # # 69 LYS HG2 16 VAL MG2 6.00 (# 7324:29 Unique) &rst ixpk= 7324, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 992, 993, igr2= 247, 248, 249, &end # # 62 LEU HA 62 LEU HD21 3.30 (# 7332:29 Unique) &rst ixpk= 7332, iat= 877, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr2= 888, 889, 890, &end # # 0 AMB 29-2:7333 62 LEU HD21 5.00 (# 7333:29 Single Ambig) &rst ixpk= 7333, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 915, 436, igr2= 888, 889, 890, &end # # 32 PRO HD1 62 LEU HD21 5.00 (# 7334:29 Unique) &rst ixpk= 7334, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 445, 446, igr2= 888, 889, 890, &end # # 0 AMB 29-2:7335 62 LEU HD21 5.00 (# 7335:29 Single Ambig) &rst ixpk= 7335, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 800, 783, 784, igr2= 888, 889, 890, &end # # 56 CYS HB1 62 LEU HD21 5.00 (# 7336:29 Unique) &rst ixpk= 7336, iat= 801, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 888, 889, 890, &end # # 62 LEU HG 62 LEU HD21 3.30 (# 7337:29 Unique) &rst ixpk= 7337, iat= 882, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr2= 888, 889, 890, &end # # 0 AMB 29-2:7504 33 THR HG21 5.00 (# 7504:29 Single Ambig) &rst ixpk= 7504, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 472, 482, igr2= 464, 465, 466, &end # # 33 THR HB 33 THR HG21 2.70 (# 7505:29 Unique) &rst ixpk= 7505, iat= 462, -1, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, igr2= 464, 465, 466, &end # # 0 AMB 29-2:7506 33 THR HG21 3.30 (# 7506:29 Single Ambig) &rst ixpk= 7506, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1= 460, 766, 767, igr2= 464, 465, 466, &end # # 33 THR HN 33 THR HG21 5.00 (# 7510:29 Unique) &rst ixpk= 7510, iat= 458, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 464, 465, 466, &end # # 55 HIS HB1 33 THR HG21 5.00 (# 7512:29 Unique) &rst ixpk= 7512, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 783, 784, igr2= 464, 465, 466, &end # # 55 HIS HB2 33 THR HG21 5.00 (# 7513:29 Unique) &rst ixpk= 7513, iat= 783, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 464, 465, 466, &end # # 0 AMB 29-2:7515 33 THR HG21 5.00 (# 7515:29 Single Ambig) &rst ixpk= 7515, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 545, 448, 449, 759, igr2= 464, 465, 466, &end # # 54 PRO HG1 33 THR HG21 5.00 (# 7516:29 Unique) &rst ixpk= 7516, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 769, 770, igr2= 464, 465, 466, &end # # 54 PRO HG2 33 THR HG21 5.00 (# 7518:29 Unique) &rst ixpk= 7518, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 769, 770, igr2= 464, 465, 466, &end # # 40 VAL MG1 33 THR HG21 3.30 (# 7526:29 Unique) &rst ixpk= 7526, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1= 547, 548, 549, igr2= 464, 465, 466, &end # # 40 VAL MG2 33 THR HG21 5.00 (# 7527:29 Unique) &rst ixpk= 7527, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 551, 552, 553, igr2= 464, 465, 466, &end # # 0 AMB 29-2:7530 16 VAL MG2 3.30 (# 7530:29 Single Ambig) &rst ixpk= 7530, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1= 995, 996, 990, igr2= 247, 248, 249, &end # # 69 LYS HG1 16 VAL MG2 5.00 (# 7532:29 Unique) &rst ixpk= 7532, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 992, 993, igr2= 247, 248, 249, &end # # 16 VAL HN 16 VAL MG1 5.00 (# 8192:29 Unique) &rst ixpk= 8192, iat= 237, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 243, 244, 245, &end # # 17 CYS HN 16 VAL MG1 5.00 (# 8193:29 Unique) &rst ixpk= 8193, iat= 253, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 243, 244, 245, &end # # 23 LYS HA 16 VAL MG1 5.00 (# 8194:29 Unique) &rst ixpk= 8194, iat= 317, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 243, 244, 245, &end # # 0 AMB 29-2:8195 0 AMB 29-1:8195 3.30 (# 8195:29 Double Ambig) &rst ixpk= 8195, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.82, r4= 6.32, igr1= 239, 338, 339, 766, 767, igr2= 243, 244, 245, 547, 548, 549, &end # # 0 AMB 29-2:8196 16 VAL MG1 5.00 (# 8196:29 Single Ambig) &rst ixpk= 8196, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 338, 339, 258, igr2= 243, 244, 245, &end # # 0 AMB 29-2:8197 16 VAL MG1 5.00 (# 8197:29 Single Ambig) &rst ixpk= 8197, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 257, 230, igr2= 243, 244, 245, &end # # 0 AMB 29-2:8198 16 VAL MG1 2.70 (# 8198:29 Single Ambig) &rst ixpk= 8198, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.89, r4= 4.39, igr1= 241, 344, 345, igr2= 243, 244, 245, &end # # 40 VAL HN 40 VAL MG1 5.00 (# 8342:29 Unique) &rst ixpk= 8342, iat= 541, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 547, 548, 549, &end # # 41 GLN HN 40 VAL MG1 5.00 (# 8343:29 Unique) &rst ixpk= 8343, iat= 557, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 547, 548, 549, &end # # 34 CYS HA 40 VAL MG1 5.00 (# 8346:29 Unique) &rst ixpk= 8346, iat= 474, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 547, 548, 549, &end # # 40 VAL HA 40 VAL MG1 3.30 (# 8347:29 Unique) &rst ixpk= 8347, iat= 543, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr2= 547, 548, 549, &end # # 53 CYS HA 40 VAL MG1 3.30 (# 8348:29 Unique) &rst ixpk= 8348, iat= 757, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr2= 547, 548, 549, &end # # 0 AMB 29-2:8349 40 VAL MG1 5.00 (# 8349:29 Single Ambig) &rst ixpk= 8349, iat= 460, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 547, 548, 549, &end # # 34 CYS HB3 40 VAL MG1 5.00 (# 8350:29 Unique) &rst ixpk= 8350, iat= 477, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 547, 548, 549, &end # # 53 CYS HB1 40 VAL MG1 5.00 (# 8351:29 Unique) &rst ixpk= 8351, iat= 760, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 547, 548, 549, &end # # 34 CYS HB2 40 VAL MG1 5.00 (# 8352:29 Unique) &rst ixpk= 8352, iat= 476, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 547, 548, 549, &end # # 0 AMB 29-2:8353 0 AMB 29-1:8353 2.70 (# 8353:29 Double Ambig) &rst ixpk= 8353, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.59, r4= 5.09, igr1= 759, 341, 342, 545, igr2= 547, 548, 549, 243, 244, 245, &end # # 33 THR HG21 40 VAL MG1 3.30 (# 8354:29 Unique) &rst ixpk= 8354, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1= 464, 465, 466, igr2= 547, 548, 549, &end # # 76 VAL HN 76 VAL MGX 5.00 (# 8478:29 Unique) &rst ixpk= 8478, iat=1089, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1095,1096,1097,1099,1100,1101, &end # # 0 AMB 29-2:8479 76 VAL MGX 5.00 (# 8479:29 Single Ambig) &rst ixpk= 8479, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 237,1105, igr2=1095,1096,1097,1099,1100,1101, &end # # 75 ARG HA 76 VAL MGX 5.00 (# 8483:29 Unique) &rst ixpk= 8483, iat=1067, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1095,1096,1097,1099,1100,1101, &end # # 70 CYS HA 76 VAL MGX 5.00 (# 8484:29 Unique) &rst ixpk= 8484, iat=1009, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1095,1096,1097,1099,1100,1101, &end # # 76 VAL HA 76 VAL MGX 3.30 (# 8485:29 Unique) &rst ixpk= 8485, iat=1091, -1, r1= 1.30, r2= 1.80, r3= 4.45, r4= 4.95, igr2=1095,1096,1097,1099,1100,1101, &end # # 14 CYS HA 76 VAL MGX 5.00 (# 8486:29 Unique) &rst ixpk= 8486, iat= 217, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1095,1096,1097,1099,1100,1101, &end # # 70 CYS HB3 76 VAL MGX 5.00 (# 8487:29 Unique) &rst ixpk= 8487, iat=1012, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1095,1096,1097,1099,1100,1101, &end # # 69 LYS HE1 76 VAL MGX 5.00 (# 8488:29 Unique) &rst ixpk= 8488, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 998, 999, igr2=1095,1096,1097,1099,1100,1101, &end # # 70 CYS HB2 76 VAL MGX 5.00 (# 8489:29 Unique) &rst ixpk= 8489, iat=1011, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1095,1096,1097,1099,1100,1101, &end # # 0 AMB 29-2:8491 76 VAL MGX 5.00 (# 8491:29 Single Ambig) &rst ixpk= 8491, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 995, 996, 241, igr2=1095,1096,1097,1099,1100,1101, &end # # 0 AMB 29-2:8492 76 VAL MGX 5.00 (# 8492:29 Single Ambig) &rst ixpk= 8492, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1= 189, 190, 204, 205, igr2=1095,1096,1097,1099,1100,1101, &end # # 0 AMB 29-2:8493 76 VAL MGX 5.00 (# 8493:29 Single Ambig) &rst ixpk= 8493, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 995, 996, 990, igr2=1095,1096,1097,1099,1100,1101, &end # # 69 LYS HG1 76 VAL MGX 5.00 (# 8494:29 Unique) &rst ixpk= 8494, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 992, 993, igr2=1095,1096,1097,1099,1100,1101, &end # # 0 AMB 29-2:8657 0 AMB 29-1:8657 5.00 (# 8657:29 Double Ambig) &rst ixpk= 8657, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 39, 152, igr2= 29, 156, &end # # 11 LEU HN 10 THR HB 5.00 (# 8658:29 Unique) &rst ixpk= 8658, iat= 166, 156, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 29-2:8661 0 AMB 29-1:8661 5.00 (# 8661:29 Double Ambig) &rst ixpk= 8661, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.76, r4= 8.26, igr1= 123, 43, 44,1124,1125, 145, 146, igr2= 156, 29, &end # # 0 AMB 29-2:8662 10 THR HB 5.00 (# 8662:29 Single Ambig) &rst ixpk= 8662, iat= -1, 156, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 170,1124,1125, &end # # 10 THR HN 10 THR HG21 5.00 (# 8679:29 Unique) &rst ixpk= 8679, iat= 152, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 158, 159, 160, &end # # 11 LEU HN 10 THR HG21 5.00 (# 8680:29 Unique) &rst ixpk= 8680, iat= 166, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 158, 159, 160, &end # # 0 AMB 29-2:8682 10 THR HG21 6.00 (# 8682:29 Single Ambig) &rst ixpk= 8682, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1107, 148, igr2= 158, 159, 160, &end # # 10 THR HA 10 THR HG21 5.00 (# 8683:29 Unique) &rst ixpk= 8683, iat= 154, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 158, 159, 160, &end # # 78 ARG HD1 10 THR HG21 5.00 (# 8684:29 Unique) &rst ixpk= 8684, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1130,1131, igr2= 158, 159, 160, &end # # 2 VAL HB 3 THR HG21 5.00 (# 8686:29 Unique) &rst ixpk= 8686, iat= 13, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 31, 32, 33, &end # # 0 AMB 29-2:8687 10 THR HG21 5.00 (# 8687:29 Single Ambig) &rst ixpk= 8687, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 123, 145, 146, igr2= 158, 159, 160, &end # # 26 THR HB 26 THR HG21 2.70 (# 8691:29 Unique) &rst ixpk= 8691, iat= 362, -1, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, igr2= 364, 365, 366, &end # # 23 LYS HE1 26 THR HG21 5.00 (# 8692:29 Unique) &rst ixpk= 8692, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 328, 329, igr2= 364, 365, 366, &end # # 65 ASP HB2 26 THR HG21 5.00 (# 8693:29 Unique) &rst ixpk= 8693, iat= 939, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 364, 365, 366, &end # # 26 THR HN 26 THR HG21 5.00 (# 8694:29 Unique) &rst ixpk= 8694, iat= 358, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 364, 365, 366, &end # # 65 ASP HB3 26 THR HG21 5.00 (# 8697:29 Unique) &rst ixpk= 8697, iat= 940, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 364, 365, 366, &end # # 0 AMB 29-2:8698 52 THR HG21 5.00 (# 8698:29 Single Ambig) &rst ixpk= 8698, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.85, r4= 8.35, igr1= 810, 813, 814, 813, 814, igr2= 747, 748, 749, &end # # 23 LYS HD1 26 THR HG21 3.30 (# 8699:29 Unique) &rst ixpk= 8699, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.45, r4= 4.95, igr1= 325, 326, igr2= 364, 365, 366, &end # # 0 AMB 29-2:8700 26 THR HG21 5.00 (# 8700:29 Single Ambig) &rst ixpk= 8700, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 920, 921, 322, 323, igr2= 364, 365, 366, &end # # 40 VAL MG2 52 THR HG21 5.00 (# 8709:29 Unique) &rst ixpk= 8709, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 551, 552, 553, igr2= 747, 748, 749, &end # # 62 LEU HN 61 THR HG21 5.00 (# 8710:29 Unique) &rst ixpk= 8710, iat= 875, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 867, 868, 869, &end # # 31 CYS HN 61 THR HG21 5.00 (# 8711:29 Unique) &rst ixpk= 8711, iat= 434, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 867, 868, 869, &end # # 61 THR HN 61 THR HG21 5.00 (# 8712:29 Unique) &rst ixpk= 8712, iat= 861, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 867, 868, 869, &end # # 61 THR HA 61 THR HG21 3.30 (# 8714:29 Unique) &rst ixpk= 8714, iat= 863, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr2= 867, 868, 869, &end # # 0 AMB 29-2:8719 61 THR HG21 2.70 (# 8719:29 Single Ambig) &rst ixpk= 8719, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.64, r4= 4.14, igr1= 422, 865, igr2= 867, 868, 869, &end # # 28 PRO HG2 61 THR HG21 5.00 (# 8720:29 Unique) &rst ixpk= 8720, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 393, 394, igr2= 867, 868, 869, &end # # 0 AMB 29-2:8722 61 THR HG21 5.00 (# 8722:29 Single Ambig) &rst ixpk= 8722, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 396, 397, 393, 394, igr2= 867, 868, 869, &end # # 0 AMB 29-2:8903 0 AMB 29-1:8903 2.70 (# 8903:29 Double Ambig) &rst ixpk= 8903, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.29, r4= 4.79, igr1= 129, 130, 158, 159, 160, 31, 32, 33, igr2= 156, 29, &end # # 0 AMB 29-2:8905 10 THR HB 6.00 (# 8905:29 Single Ambig) &rst ixpk= 8905, iat= -1, 156, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1=1107, 148, &end # # 0 AMB 29-2:8922 0 AMB 29-1:8922 2.70 (# 8922:29 Double Ambig) &rst ixpk= 8922, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.09, r4= 4.59, igr1= 156, 29, igr2= 158, 159, 160, 31, 32, 33, &end # # 52 THR HN 52 THR HG21 5.00 (# 8935:29 Unique) &rst ixpk= 8935, iat= 741, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 747, 748, 749, &end # # 0 AMB 29-2:8936 0 AMB 29-1:8936 3.30 (# 8936:29 Double Ambig) &rst ixpk= 8936, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.72, r4= 6.22, igr1= 823, 434, 935, igr2= 747, 748, 749, 426, 427, 428, 364, 365, 366, &end # # 58 GLY HA1 52 THR HG21 3.30 (# 8938:29 Unique) &rst ixpk= 8938, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.45, r4= 4.95, igr1= 825, 826, igr2= 747, 748, 749, &end # # 52 THR HA 52 THR HG21 3.30 (# 8939:29 Unique) &rst ixpk= 8939, iat= 743, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr2= 747, 748, 749, &end # # 0 AMB 29-2:8940 0 AMB 29-1:8940 2.70 (# 8940:29 Double Ambig) &rst ixpk= 8940, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.09, r4= 4.59, igr1= 424, 745, igr2= 426, 427, 428, 747, 748, 749, &end # # 0 AMB 29-2:8942 0 AMB 29-1:8942 5.00 (# 8942:29 Double Ambig) &rst ixpk= 8942, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 830, 482, 472, igr2= 747, 748, 749, 426, 427, 428, &end # # 0 AMB 29-2:8943 0 AMB 29-1:8943 5.00 (# 8943:29 Double Ambig) &rst ixpk= 8943, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 760, 439, igr2= 747, 748, 749, 426, 427, 428, &end # # 0 AMB 29-2:8944 52 THR HG21 5.00 (# 8944:29 Single Ambig) &rst ixpk= 8944, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 759, 531, 532, igr2= 747, 748, 749, &end # # 31 CYS HB2 30 THR HG21 5.00 (# 8945:29 Unique) &rst ixpk= 8945, iat= 438, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 426, 427, 428, &end # # 0 AMB 29-2:9389 49 VAL MG1 5.00 (# 9389:29 Single Ambig) &rst ixpk= 9389, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 691, 707, igr2= 697, 698, 699, &end # # 0 AMB 29-2:9391 49 VAL MG1 5.00 (# 9391:29 Single Ambig) &rst ixpk= 9391, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 683, 559, igr2= 697, 698, 699, &end # # 49 VAL HA 49 VAL MG1 3.30 (# 9392:29 Unique) &rst ixpk= 9392, iat= 693, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr2= 697, 698, 699, &end # # 41 GLN HG1 49 VAL MG1 5.00 (# 9396:29 Unique) &rst ixpk= 9396, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 564, 565, igr2= 697, 698, 699, &end # # 0 AMB 29-2:9397 49 VAL MG1 3.30 (# 9397:29 Single Ambig) &rst ixpk= 9397, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.18, r4= 5.68, igr1= 578, 579, 695, 714, 715, igr2= 697, 698, 699, &end # # 0 AMB 29-2:9398 49 VAL MG1 5.00 (# 9398:29 Single Ambig) &rst ixpk= 9398, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 561, 562, 711, 712, igr2= 697, 698, 699, &end # # 0 AMB 29-2:9399 49 VAL MG1 5.00 (# 9399:29 Single Ambig) &rst ixpk= 9399, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 578, 579, 597, 598, 714, 715, igr2= 697, 698, 699, &end # # 0 AMB 29-2:9600 52 THR HB 5.00 (# 9600:29 Single Ambig) &rst ixpk= 9600, iat= -1, 745, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 825, 826, 775, &end # # 2 VAL HB 2 VAL MGX 5.00 (# 9639:29 Unique) &rst ixpk= 9639, iat= 13, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 15, 16, 17, 19, 20, 21, &end # # 52 THR HN 52 THR HB 3.30 (# 9882:29 Unique) &rst ixpk= 9882, iat= 741, 745, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 53 CYS HN 52 THR HB 5.00 (# 9883:29 Unique) &rst ixpk= 9883, iat= 755, 745, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 29-2:9887 30 THR HB 5.00 (# 9887:29 Single Ambig) &rst ixpk= 9887, iat= -1, 424, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 501, 502, 405, &end # # 0 AMB 29-2:9891 0 AMB 29-1:9891 2.70 (# 9891:29 Double Ambig) &rst ixpk= 9891, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.09, r4= 4.59, igr1= 426, 427, 428, 747, 748, 749, igr2= 424, 745, &end # # 30 THR HN 30 THR HB 3.30 (# 10060:29 Unique) &rst ixpk= 10060, iat= 420, 424, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 0 AMB 29-2:10061 0 AMB 29-1:10061 5.00 (# 10061:29 Double Ambig) &rst ixpk= 10061, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 434, 823, igr2= 424, 745, &end # # 23 LYS HN 22 ALA HB1 5.00 (# 10071:29 Unique) &rst ixpk= 10071, iat= 315, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 309, 310, 311, &end # # 22 ALA HN 22 ALA HB1 3.30 (# 10072:29 Unique) &rst ixpk= 10072, iat= 305, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr2= 309, 310, 311, &end # # 20 SER HG 22 ALA HB1 6.00 (# 10073:29 Unique) &rst ixpk= 10073, iat= 294, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2= 309, 310, 311, &end # # 22 ALA HA 22 ALA HB1 2.70 (# 10075:29 Unique) &rst ixpk= 10075, iat= 307, -1, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, igr2= 309, 310, 311, &end # # 63 ILE HA 22 ALA HB1 5.00 (# 10077:29 Unique) &rst ixpk= 10077, iat= 896, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 309, 310, 311, &end # # 0 AMB 29-2:10078 22 ALA HB1 5.00 (# 10078:29 Single Ambig) &rst ixpk= 10078, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 291, 300, 301, igr2= 309, 310, 311, &end # # 0 AMB 29-2:10079 22 ALA HB1 5.00 (# 10079:29 Single Ambig) &rst ixpk= 10079, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 393, 394, 917, 918, igr2= 309, 310, 311, &end # # 63 ILE HD11 22 ALA HB1 5.00 (# 10083:29 Unique) &rst ixpk= 10083, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 907, 908, 909, igr2= 309, 310, 311, &end # # 63 ILE HG21 22 ALA HB1 5.00 (# 10084:29 Unique) &rst ixpk= 10084, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 900, 901, 902, igr2= 309, 310, 311, &end # # 0 AMB 29-2:10085 22 ALA HB1 6.00 (# 10085:29 Single Ambig) &rst ixpk= 10085, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 948, 949, 338, 339, igr2= 309, 310, 311, &end # # 63 ILE HG11 22 ALA HB1 5.00 (# 10086:29 Unique) &rst ixpk= 10086, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 904, 905, igr2= 309, 310, 311, &end # # 27 GLN HA 22 ALA HB1 5.00 (# 10239:29 Unique) &rst ixpk= 10239, iat= 374, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 309, 310, 311, &end # # 28 PRO HG2 22 ALA HB1 5.00 (# 10240:29 Unique) &rst ixpk= 10240, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 393, 394, igr2= 309, 310, 311, &end # # 49 VAL HN 48 ALA HB1 5.00 (# 10580:29 Unique) &rst ixpk= 10580, iat= 691, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 685, 686, 687, &end # # 48 ALA HN 48 ALA HB1 5.00 (# 10581:29 Unique) &rst ixpk= 10581, iat= 681, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 685, 686, 687, &end # # 0 AMB 29-2:10583 48 ALA HB1 2.70 (# 10583:29 Single Ambig) &rst ixpk= 10583, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.64, r4= 4.14, igr1= 683, 559, igr2= 685, 686, 687, &end # # 43 ARG HA 48 ALA HB1 5.00 (# 10584:29 Unique) &rst ixpk= 10584, iat= 595, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 685, 686, 687, &end # # 0 AMB 29-2:10585 48 ALA HB1 5.00 (# 10585:29 Single Ambig) &rst ixpk= 10585, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 619, 643, 693, igr2= 685, 686, 687, &end # # 0 AMB 29-2:10587 48 ALA HB1 5.00 (# 10587:29 Single Ambig) &rst ixpk= 10587, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 624, 625, 564, 565, igr2= 685, 686, 687, &end # # 0 AMB 29-2:10588 48 ALA HB1 5.00 (# 10588:29 Single Ambig) &rst ixpk= 10588, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 561, 562, 711, 712, igr2= 685, 686, 687, &end # # 2 VAL HB 2 VAL MGY 5.00 (# 10599:29 Unique) &rst ixpk= 10599, iat= 13, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 15, 16, 17, 19, 20, 21, &end # # 0 AMB 29-2:10603 49 VAL MG2 5.00 (# 10603:29 Single Ambig) &rst ixpk= 10603, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 707, 691, igr2= 701, 702, 703, &end # # 0 AMB 29-2:10604 49 VAL MG2 5.00 (# 10604:29 Single Ambig) &rst ixpk= 10604, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 683, 559, igr2= 701, 702, 703, &end # # 49 VAL HA 49 VAL MG2 5.00 (# 10605:29 Unique) &rst ixpk= 10605, iat= 693, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 701, 702, 703, &end # # 0 AMB 29-2:10609 49 VAL MG2 3.30 (# 10609:29 Single Ambig) &rst ixpk= 10609, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.34, r4= 5.84, igr1= 714, 715, 578, 579, 711, 712, igr2= 701, 702, 703, &end # # 0 AMB 29-2:10615 49 VAL MG2 5.00 (# 10615:29 Single Ambig) &rst ixpk= 10615, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 581, 582, 581, 582, igr2= 701, 702, 703, &end # # 76 VAL HN 76 VAL MGY 5.00 (# 11146:29 Unique) &rst ixpk= 11146, iat=1089, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1095,1096,1097,1099,1100,1101, &end # # 0 AMB 29-2:11148 76 VAL MGY 5.00 (# 11148:29 Single Ambig) &rst ixpk= 11148, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1105, 237, igr2=1095,1096,1097,1099,1100,1101, &end # # 75 ARG HA 76 VAL MGY 5.00 (# 11149:29 Unique) &rst ixpk= 11149, iat=1067, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1095,1096,1097,1099,1100,1101, &end # # 0 AMB 29-2:11151 76 VAL MGY 5.00 (# 11151:29 Single Ambig) &rst ixpk= 11151, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1091,1107, igr2=1095,1096,1097,1099,1100,1101, &end # # 14 CYS HA 76 VAL MGY 5.00 (# 11152:29 Unique) &rst ixpk= 11152, iat= 217, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1095,1096,1097,1099,1100,1101, &end # # 69 LYS HE1 76 VAL MGY 5.00 (# 11154:29 Unique) &rst ixpk= 11154, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 998, 999, igr2=1095,1096,1097,1099,1100,1101, &end # # 0 AMB 29-2:11156 76 VAL MGY 2.70 (# 11156:29 Single Ambig) &rst ixpk= 11156, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.37, r4= 4.87, igr1=1093, 192, 193, igr2=1095,1096,1097,1099,1100,1101, &end # # 0 AMB 29-2:11157 76 VAL MGY 5.00 (# 11157:29 Single Ambig) &rst ixpk= 11157, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1= 189, 190,1109,1110, igr2=1095,1096,1097,1099,1100,1101, &end # # 33 THR HN 33 THR HB 5.00 (# 11312:29 Unique) &rst ixpk= 11312, iat= 458, 462, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 34 CYS HN 33 THR HB 5.00 (# 11313:29 Unique) &rst ixpk= 11313, iat= 472, 462, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 55 HIS HB1 33 THR HB 5.00 (# 11317:29 Unique) &rst ixpk= 11317, iat= -1, 462, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 783, 784, &end # # 33 THR HG21 33 THR HB 5.00 (# 11318:29 Unique) &rst ixpk= 11318, iat= -1, 462, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 464, 465, 466, &end # # 12 GLU HB2 76 VAL MGY 5.00 (# 11395:29 Unique) &rst ixpk= 11395, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 189, 190, igr2=1095,1096,1097,1099,1100,1101, &end # # 0 AMB 29-2:11396 76 VAL MGY 5.00 (# 11396:29 Single Ambig) &rst ixpk= 11396, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 995, 996, 990, igr2=1095,1096,1097,1099,1100,1101, &end # # 42 MET HG2 40 VAL MG2 6.00 (# 11857:29 Unique) &rst ixpk= 11857, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 581, 582, igr2= 551, 552, 553, &end # # 0 AMB 29-2:11858 40 VAL MG2 3.30 (# 11858:29 Single Ambig) &rst ixpk= 11858, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.45, r4= 4.95, igr1= 541, 724, igr2= 551, 552, 553, &end # # 41 GLN HN 40 VAL MG2 5.00 (# 11859:29 Unique) &rst ixpk= 11859, iat= 557, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 551, 552, 553, &end # # 40 VAL HA 40 VAL MG2 5.00 (# 11860:29 Unique) &rst ixpk= 11860, iat= 543, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 551, 552, 553, &end # # 53 CYS HA 40 VAL MG2 5.00 (# 11861:29 Unique) &rst ixpk= 11861, iat= 757, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 551, 552, 553, &end # # 54 PRO HD1 40 VAL MG2 5.00 (# 11862:29 Unique) &rst ixpk= 11862, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 766, 767, igr2= 551, 552, 553, &end # # 54 PRO HD2 40 VAL MG2 5.00 (# 11863:29 Unique) &rst ixpk= 11863, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 766, 767, igr2= 551, 552, 553, &end # # 0 AMB 29-2:11864 40 VAL MG2 5.00 (# 11864:29 Single Ambig) &rst ixpk= 11864, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 731, 732, 772, 773, igr2= 551, 552, 553, &end # # 0 AMB 29-2:11865 40 VAL MG2 2.70 (# 11865:29 Single Ambig) &rst ixpk= 11865, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.09, r4= 4.59, igr1= 545, 759, 531, 532, igr2= 551, 552, 553, &end # # 50 GLN HG2 40 VAL MG2 5.00 (# 11866:29 Unique) &rst ixpk= 11866, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 714, 715, igr2= 551, 552, 553, &end # # 33 THR HG21 40 VAL MG2 5.00 (# 11867:29 Unique) &rst ixpk= 11867, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 464, 465, 466, igr2= 551, 552, 553, &end # # 33 THR HN 33 THR HA 5.00 (# 12470:29 Unique) &rst ixpk= 12470, iat= 458, 460, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 33 THR HG21 33 THR HA 5.00 (# 12703:29 Unique) &rst ixpk= 12703, iat= -1, 460, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 464, 465, 466, &end # # 65 ASP HN 63 ILE HG21 5.00 (# 13281:29 Unique) &rst ixpk= 13281, iat= 935, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 900, 901, 902, &end # # 0 AMB 29-2:13284 63 ILE HG21 2.70 (# 13284:29 Single Ambig) &rst ixpk= 13284, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.64, r4= 4.14, igr1= 957, 307, igr2= 900, 901, 902, &end # # 63 ILE HA 63 ILE HG21 5.00 (# 13285:29 Unique) &rst ixpk= 13285, iat= 896, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 900, 901, 902, &end # # 0 AMB 29-2:13286 63 ILE HG21 5.00 (# 13286:29 Single Ambig) &rst ixpk= 13286, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 954, 955, 951, 952, igr2= 900, 901, 902, &end # # 63 ILE HB 63 ILE HG21 3.30 (# 13287:29 Unique) &rst ixpk= 13287, iat= 898, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr2= 900, 901, 902, &end # # 22 ALA HB1 63 ILE HG21 5.00 (# 13289:29 Unique) &rst ixpk= 13289, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 309, 310, 311, igr2= 900, 901, 902, &end # # 6 ILE HA 6 ILE HG21 5.00 (# 13631:29 Unique) &rst ixpk= 13631, iat= 78, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 82, 83, 84, &end # # 0 AMB 29-2:13636 6 ILE HG21 3.30 (# 13636:29 Single Ambig) &rst ixpk= 13636, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1= 80, 43, 44, igr2= 82, 83, 84, &end # # 42 MET HG2 42 MET HE1 5.00 (# 13799:29 Unique) &rst ixpk= 13799, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 581, 582, igr2= 587, 588, 589, &end # # 9 PRO HD2 8 ILE HG21 5.00 (# 13825:29 Unique) &rst ixpk= 13825, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 139, 140, igr2= 125, 126, 127, &end # # 8 ILE HA 8 ILE HG21 5.00 (# 13828:29 Unique) &rst ixpk= 13828, iat= 121, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 125, 126, 127, &end # # 0 AMB 29-2:13829 8 ILE HG21 3.30 (# 13829:29 Single Ambig) &rst ixpk= 13829, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.45, r4= 4.95, igr1= 123, 80, igr2= 125, 126, 127, &end # # 0 AMB 29-2:13833 63 ILE HG21 5.00 (# 13833:29 Single Ambig) &rst ixpk= 13833, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 954, 955, 951, 952, igr2= 900, 901, 902, &end # # 16 VAL HN 16 VAL HA 5.00 (# 14002:29 Unique) &rst ixpk= 14002, iat= 237, 239, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 17 CYS HN 16 VAL HA 5.00 (# 14003:29 Unique) &rst ixpk= 14003, iat= 253, 239, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 16 VAL HB 16 VAL HA 5.00 (# 14004:29 Unique) &rst ixpk= 14004, iat= 241, 239, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 29-2:14005 16 VAL HA 2.70 (# 14005:29 Single Ambig) &rst ixpk= 14005, iat= -1, 239, r1= 1.30, r2= 1.80, r3= 3.64, r4= 4.14, igr1= 247, 248, 249, 243, 244, 245, &end # # 16 VAL HA 24 PRO HA 5.00 (# 14207:29 Unique) &rst ixpk= 14207, iat= 239, 347, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 61 THR HB 20 SER HB3 6.00 (# 14209:29 Unique) &rst ixpk= 14209, iat= 865, 292, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 29-2:14218 0 AMB 29-1:14218 6.00 (# 14218:29 Double Ambig) &rst ixpk= 14218, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1122, 347, igr2=1148,1149, 239, &end # # 16 VAL HA 24 PRO HA 5.00 (# 14378:29 Unique) &rst ixpk= 14378, iat= 239, 347, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 20 SER HN 20 SER HB3 3.30 (# 14385:29 Unique) &rst ixpk= 14385, iat= 287, 292, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 20 SER HG 20 SER HB3 5.00 (# 14386:29 Unique) &rst ixpk= 14386, iat= 294, 292, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 20 SER HG 20 SER HB2 5.00 (# 14392:29 Unique) &rst ixpk= 14392, iat= 294, 291, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 31 CYS HN 30 THR HA 2.70 (# 14394:29 Unique) &rst ixpk= 14394, iat= 434, 422, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 61 THR HA 30 THR HA 5.00 (# 14395:29 Unique) &rst ixpk= 14395, iat= 863, 422, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 30 THR HG21 30 THR HA 3.30 (# 14397:29 Unique) &rst ixpk= 14397, iat= -1, 422, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 426, 427, 428, &end # # 61 THR HG21 30 THR HA 3.30 (# 14398:29 Unique) &rst ixpk= 14398, iat= -1, 422, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 867, 868, 869, &end # # 0 AMB 29-2:14400 79 SER HB1 6.00 (# 14400:29 Single Ambig) &rst ixpk= 14400, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=1091,1107, igr2=1148,1149, &end # # 79 SER HA 79 SER HB1 5.00 (# 14401:29 Unique) &rst ixpk= 14401, iat=1146, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1148,1149, &end # # 0 AMB 29-2:14577 24 PRO HA 5.00 (# 14577:29 Single Ambig) &rst ixpk= 14577, iat= -1, 347, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 358, 315, &end # # 24 PRO HB1 24 PRO HA 3.30 (# 14581:29 Unique) &rst ixpk= 14581, iat= -1, 347, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 344, 345, &end # # 24 PRO HB2 24 PRO HA 3.30 (# 14582:29 Unique) &rst ixpk= 14582, iat= -1, 347, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 344, 345, &end # # 20 SER HN 20 SER HB2 5.00 (# 14586:29 Unique) &rst ixpk= 14586, iat= 287, 291, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 29-2:14745 52 THR HA 5.00 (# 14745:29 Single Ambig) &rst ixpk= 14745, iat= -1, 743, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 531, 532, 759, &end # # 0 AMB 29-2:14874 52 THR HA 5.00 (# 14874:29 Single Ambig) &rst ixpk= 14874, iat= -1, 743, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 541, 724, &end # # 52 THR HN 52 THR HA 5.00 (# 14875:29 Unique) &rst ixpk= 14875, iat= 741, 743, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 53 CYS HN 52 THR HA 3.30 (# 14876:29 Unique) &rst ixpk= 14876, iat= 755, 743, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 39 GLN HA 52 THR HA 5.00 (# 14877:29 Unique) &rst ixpk= 14877, iat= 526, 743, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 52 THR HG21 52 THR HA 3.30 (# 14880:29 Unique) &rst ixpk= 14880, iat= -1, 743, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 747, 748, 749, &end # # 0 AMB 29-2:15230 32 PRO HA 5.00 (# 15230:29 Single Ambig) &rst ixpk= 15230, iat= -1, 454, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 482, 472, &end # # 0 AMB 29-2:15233 32 PRO HA 5.00 (# 15233:29 Single Ambig) &rst ixpk= 15233, iat= -1, 454, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 445, 446, 424, &end # # 32 PRO HB1 32 PRO HA 3.30 (# 15235:29 Unique) &rst ixpk= 15235, iat= -1, 454, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 451, 452, &end # # 32 PRO HB2 32 PRO HA 3.30 (# 15236:29 Unique) &rst ixpk= 15236, iat= -1, 454, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 451, 452, &end # # 0 AMB 29-2:15344 54 PRO HA 5.00 (# 15344:29 Single Ambig) &rst ixpk= 15344, iat= -1, 775, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 766, 767, 745, &end # # 54 PRO HB1 54 PRO HA 2.70 (# 15345:29 Unique) &rst ixpk= 15345, iat= -1, 775, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr1= 772, 773, &end # # 0 AMB 29-2:15346 0 AMB 29-1:15346 2.70 (# 15346:29 Double Ambig) &rst ixpk= 15346, iat= -1, 775, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr1= 772, 773, &end # # 57 GLN HN 54 PRO HA 5.00 (# 15349:29 Unique) &rst ixpk= 15349, iat= 806, 775, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 54 PRO HD1 54 PRO HA 5.00 (# 15351:29 Unique) &rst ixpk= 15351, iat= -1, 775, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 766, 767, &end # # 10 THR HN 9 PRO HA 3.30 (# 15489:29 Unique) &rst ixpk= 15489, iat= 152, 148, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 9 PRO HB2 9 PRO HA 3.30 (# 15497:29 Unique) &rst ixpk= 15497, iat= -1, 148, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 145, 146, &end # # 29 GLN HN 28 PRO HA 2.70 (# 15793:29 Unique) &rst ixpk= 15793, iat= 403, 399, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 0 AMB 29-2:15797 28 PRO HA 3.30 (# 15797:29 Single Ambig) &rst ixpk= 15797, iat= -1, 399, r1= 1.30, r2= 1.80, r3= 4.45, r4= 4.95, igr1= 396, 397, 393, 394, 917, 918, &end # # 63 ILE HD11 28 PRO HA 5.00 (# 15798:29 Unique) &rst ixpk= 15798, iat= -1, 399, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 907, 908, 909, &end # # 63 ILE HA 28 PRO HA 5.00 (# 15801:29 Unique) &rst ixpk= 15801, iat= 896, 399, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 28 PRO HG2 28 PRO HA 5.00 (# 15802:29 Unique) &rst ixpk= 15802, iat= -1, 399, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 393, 394, &end # # 0 AMB 29-2:16153 2 VAL HA 5.00 (# 16153:29 Single Ambig) &rst ixpk= 16153, iat= -1, 11, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 15, 16, 17, 19, 20, 21, 15, 16, 17, 19, 20, 21, &end # # 67 CYS HN 66 PRO HA 3.30 (# 16293:29 Unique) &rst ixpk= 16293, iat= 961, 957, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 23 LYS HN 66 PRO HA 5.00 (# 16296:29 Unique) &rst ixpk= 16296, iat= 315, 957, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 29-2:16299 66 PRO HA 5.00 (# 16299:29 Single Ambig) &rst ixpk= 16299, iat= -1, 957, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 954, 955, 951, 952, &end # # 66 PRO HB2 66 PRO HA 5.00 (# 16300:29 Unique) &rst ixpk= 16300, iat= -1, 957, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 954, 955, &end # # 63 ILE HG21 66 PRO HA 3.30 (# 16301:29 Unique) &rst ixpk= 16301, iat= -1, 957, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 900, 901, 902, &end # # 0 AMB 29-2:16426 0 AMB 29-1:16426 3.30 (# 16426:29 Double Ambig) &rst ixpk= 16426, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.99, r4= 5.49, igr1= 158, 159, 160, 31, 32, 33, igr2= 154, 27, &end # # 0 AMB 29-2:16546 0 AMB 29-1:16546 5.00 (# 16546:29 Double Ambig) &rst ixpk= 16546, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.34, r4= 7.84, igr1= 170,1124,1125, 49, 50, igr2= 154, 27, &end # # 0 AMB 29-2:16547 0 AMB 29-1:16547 5.00 (# 16547:29 Double Ambig) &rst ixpk= 16547, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 39, 152, igr2= 27, 154, &end # # 11 LEU HN 10 THR HA 3.30 (# 16548:29 Unique) &rst ixpk= 16548, iat= 166, 154, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 11 LEU HA 10 THR HA 5.00 (# 16552:29 Unique) &rst ixpk= 16552, iat= 168, 154, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 29-2:16766 63 ILE HD11 5.00 (# 16766:29 Single Ambig) &rst ixpk= 16766, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 894, 403, igr2= 907, 908, 909, &end # # 0 AMB 29-2:16770 63 ILE HD11 5.00 (# 16770:29 Single Ambig) &rst ixpk= 16770, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 399, 877, igr2= 907, 908, 909, &end # # 0 AMB 29-2:16771 63 ILE HD11 5.00 (# 16771:29 Single Ambig) &rst ixpk= 16771, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 307, 957, igr2= 907, 908, 909, &end # # 63 ILE HA 63 ILE HD11 5.00 (# 16772:29 Unique) &rst ixpk= 16772, iat= 896, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 907, 908, 909, &end # # 0 AMB 29-2:16773 63 ILE HD11 5.00 (# 16773:29 Single Ambig) &rst ixpk= 16773, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 300, 301, 291, igr2= 907, 908, 909, &end # # 0 AMB 29-2:16774 63 ILE HD11 5.00 (# 16774:29 Single Ambig) &rst ixpk= 16774, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 840, 841, 800, igr2= 907, 908, 909, &end # # 28 PRO HG2 63 ILE HD11 5.00 (# 16775:29 Unique) &rst ixpk= 16775, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 393, 394, igr2= 907, 908, 909, &end # # 63 ILE HB 63 ILE HD11 3.30 (# 16776:29 Unique) &rst ixpk= 16776, iat= 898, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr2= 907, 908, 909, &end # # 63 ILE HG11 63 ILE HD11 2.70 (# 16777:29 Unique) &rst ixpk= 16777, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.64, r4= 4.14, igr1= 904, 905, igr2= 907, 908, 909, &end # # 15 ASP HN 14 CYS HA 2.70 (# 16893:29 Unique) &rst ixpk= 16893, iat= 225, 217, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 14 CYS HN 14 CYS HA 5.00 (# 16894:29 Unique) &rst ixpk= 16894, iat= 215, 217, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 14 CYS HB3 14 CYS HA 5.00 (# 16896:29 Unique) &rst ixpk= 16896, iat= 220, 217, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 14 CYS HB2 14 CYS HA 3.30 (# 16897:29 Unique) &rst ixpk= 16897, iat= 219, 217, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 76 VAL MGY 14 CYS HA 5.00 (# 16899:29 Unique) &rst ixpk= 16899, iat= -1, 217, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1095,1096,1097,1099,1100,1101, &end # # 0 AMB 29-2:16987 6 ILE HA 5.00 (# 16987:29 Single Ambig) &rst ixpk= 16987, iat= -1, 78, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 86, 87, &end # # 7 ARG HN 6 ILE HA 3.30 (# 17095:29 Unique) &rst ixpk= 17095, iat= 95, 78, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 0 AMB 29-2:17099 6 ILE HA 5.00 (# 17099:29 Single Ambig) &rst ixpk= 17099, iat= -1, 78, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 86, 87, &end # # 0 AMB 29-2:17100 6 ILE HA 5.00 (# 17100:29 Single Ambig) &rst ixpk= 17100, iat= -1, 78, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 89, 90, 91, &end # # 6 ILE HB 6 ILE HA 5.00 (# 17104:29 Unique) &rst ixpk= 17104, iat= 80, 78, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 8 ILE HA 0 AMB 29-1:17122 5.00 (# 17122:29 Single Ambig) &rst ixpk= 17122, iat= 121, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 132, 133, 134, &end # # 0 AMB 29-2:17123 0 AMB 29-1:17123 5.00 (# 17123:29 Double Ambig) &rst ixpk= 17123, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 80, 123, igr2= 89, 90, 91, 132, 133, 134, &end # # 0 AMB 29-2:17124 0 AMB 29-1:17124 2.70 (# 17124:29 Double Ambig) &rst ixpk= 17124, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.25, r4= 5.75, igr1= 86, 87, 904, 905, 129, 130, igr2= 89, 90, 91, 907, 908, 909, 132, 133, 134, &end # # 0 AMB 29-2:17125 0 AMB 29-1:17125 3.30 (# 17125:29 Double Ambig) &rst ixpk= 17125, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.60, r4= 6.10, igr1= 86, 87, 129, 130, igr2= 89, 90, 91, 132, 133, 134, &end # # 0 AMB 29-2:17337 49 VAL HA 2.70 (# 17337:29 Single Ambig) &rst ixpk= 17337, iat= -1, 693, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr1= 707, 691, &end # # 41 GLN HG1 49 VAL HA 5.00 (# 17339:29 Unique) &rst ixpk= 17339, iat= -1, 693, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 564, 565, &end # # 0 AMB 29-2:17340 49 VAL HA 3.30 (# 17340:29 Single Ambig) &rst ixpk= 17340, iat= 695, 693, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 0 AMB 29-2:17341 49 VAL HA 6.00 (# 17341:29 Single Ambig) &rst ixpk= 17341, iat= -1, 693, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 561, 562, &end # # 49 VAL MG1 49 VAL HA 3.30 (# 17342:29 Unique) &rst ixpk= 17342, iat= -1, 693, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 697, 698, 699, &end # # 0 AMB 29-2:17469 63 ILE HA 5.00 (# 17469:29 Single Ambig) &rst ixpk= 17469, iat= -1, 896, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 894, 403, &end # # 64 LYS HN 63 ILE HA 3.30 (# 17470:29 Unique) &rst ixpk= 17470, iat= 913, 896, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 28 PRO HA 63 ILE HA 5.00 (# 17472:29 Unique) &rst ixpk= 17472, iat= 399, 896, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 63 ILE HB 63 ILE HA 5.00 (# 17474:29 Unique) &rst ixpk= 17474, iat= 898, 896, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 63 ILE HG11 63 ILE HA 5.00 (# 17475:29 Unique) &rst ixpk= 17475, iat= -1, 896, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 904, 905, &end # # 63 ILE HD11 63 ILE HA 5.00 (# 17476:29 Unique) &rst ixpk= 17476, iat= -1, 896, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 907, 908, 909, &end # # 63 ILE HG21 63 ILE HA 3.30 (# 17477:29 Unique) &rst ixpk= 17477, iat= -1, 896, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 900, 901, 902, &end # # 79 SER HN 79 SER HA 5.00 (# 17751:29 Unique) &rst ixpk= 17751, iat=1144,1146, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 20 SER HN 20 SER HA 5.00 (# 17753:29 Unique) &rst ixpk= 17753, iat= 287, 289, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 29-2:17754 20 SER HA 6.00 (# 17754:29 Single Ambig) &rst ixpk= 17754, iat= -1, 289, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1=1043, 282, 283, &end # # 0 AMB 29-2:17760 20 SER HA 3.30 (# 17760:29 Single Ambig) &rst ixpk= 17760, iat= 291, 289, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 79 SER HB1 79 SER HA 3.30 (# 17761:29 Unique) &rst ixpk= 17761, iat= -1,1146, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1=1148,1149, &end # # 37 SER HN 37 SER HA 5.00 (# 17895:29 Unique) &rst ixpk= 17895, iat= 506, 508, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 76 VAL HN 76 VAL HA 5.00 (# 17977:29 Unique) &rst ixpk= 17977, iat=1089,1091, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 77 GLU HN 76 VAL HA 2.70 (# 17978:29 Unique) &rst ixpk= 17978, iat=1105,1091, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 76 VAL HB 76 VAL HA 2.70 (# 17982:29 Unique) &rst ixpk= 17982, iat=1093,1091, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 12 GLU HB2 76 VAL HA 6.00 (# 17983:29 Unique) &rst ixpk= 17983, iat= -1,1091, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 189, 190, &end # # 76 VAL MGX 76 VAL HA 3.30 (# 17984:29 Unique) &rst ixpk= 17984, iat= -1,1091, r1= 1.30, r2= 1.80, r3= 4.45, r4= 4.95, igr1=1095,1096,1097,1099,1100,1101, &end # # 11 LEU HD21 76 VAL HA 5.00 (# 17985:29 Unique) &rst ixpk= 17985, iat= -1,1091, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 179, 180, 181, &end # # 68 ASN HN 67 CYS HA 3.30 (# 17991:29 Unique) &rst ixpk= 17991, iat= 971, 963, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 67 CYS HB3 67 CYS HA 5.00 (# 17994:29 Unique) &rst ixpk= 17994, iat= 966, 963, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 67 CYS HN 67 CYS HA 5.00 (# 18123:29 Unique) &rst ixpk= 18123, iat= 961, 963, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 23 LYS HA 67 CYS HA 5.00 (# 18125:29 Unique) &rst ixpk= 18125, iat= 317, 963, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 67 CYS HB2 67 CYS HA 5.00 (# 18127:29 Unique) &rst ixpk= 18127, iat= 965, 963, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 23 LYS QB 67 CYS HA 5.00 (# 18128:29 Unique) &rst ixpk= 18128, iat= -1, 963, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 319, 320, &end # # 0 AMB 29-2:18129 67 CYS HA 5.00 (# 18129:29 Single Ambig) &rst ixpk= 18129, iat= -1, 963, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 322, 323, 322, 323, &end # # 41 GLN HN 40 VAL HA 3.30 (# 18258:29 Unique) &rst ixpk= 18258, iat= 557, 543, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 0 AMB 29-2:18260 40 VAL HA 5.00 (# 18260:29 Single Ambig) &rst ixpk= 18260, iat= -1, 543, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 541, 574, &end # # 0 AMB 29-2:18263 40 VAL HA 5.00 (# 18263:29 Single Ambig) &rst ixpk= 18263, iat= -1, 543, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 545, 759, &end # # 0 AMB 29-2:18264 40 VAL HA 5.00 (# 18264:29 Single Ambig) &rst ixpk= 18264, iat= -1, 543, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 561, 562, 528, 728, &end # # 40 VAL MG1 40 VAL HA 5.00 (# 18265:29 Unique) &rst ixpk= 18265, iat= -1, 543, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 547, 548, 549, &end # # 40 VAL MG2 40 VAL HA 5.00 (# 18266:29 Unique) &rst ixpk= 18266, iat= -1, 543, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 551, 552, 553, &end # # 0 AMB 29-2:18671 8 ILE HA 5.00 (# 18671:29 Single Ambig) &rst ixpk= 18671, iat= -1, 121, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 129, 130, 86, 87, &end # # 8 ILE HN 8 ILE HA 5.00 (# 18672:29 Unique) &rst ixpk= 18672, iat= 119, 121, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 9 PRO HD1 8 ILE HA 3.30 (# 18673:29 Unique) &rst ixpk= 18673, iat= -1, 121, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 139, 140, &end # # 9 PRO HD2 8 ILE HA 3.30 (# 18674:29 Unique) &rst ixpk= 18674, iat= -1, 121, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 139, 140, &end # # 8 ILE HB 8 ILE HA 5.00 (# 18676:29 Unique) &rst ixpk= 18676, iat= 123, 121, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 29-2:18677 8 ILE HA 5.00 (# 18677:29 Single Ambig) &rst ixpk= 18677, iat= -1, 121, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 129, 130, 86, 87, &end # # 8 ILE HG21 8 ILE HA 3.30 (# 18678:29 Unique) &rst ixpk= 18678, iat= -1, 121, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 125, 126, 127, &end # # 0 AMB 29-2:18684 69 LYS HA 5.00 (# 18684:29 Single Ambig) &rst ixpk= 18684, iat= -1, 987, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1007,1017, &end # # 69 LYS HN 69 LYS HA 5.00 (# 18685:29 Unique) &rst ixpk= 18685, iat= 985, 987, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 29-2:18686 0 AMB 29-1:18686 3.30 (# 18686:29 Double Ambig) &rst ixpk= 18686, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.45, r4= 4.95, igr1= 837, 838, 989, igr2= 832, 987, &end # # 0 AMB 29-2:18687 69 LYS HA 3.30 (# 18687:29 Single Ambig) &rst ixpk= 18687, iat= -1, 987, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 995, 996, 990, &end # # 69 LYS HG2 69 LYS HA 5.00 (# 18688:29 Unique) &rst ixpk= 18688, iat= -1, 987, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 992, 993, &end # # 59 ARG HN 59 ARG HA 5.00 (# 18689:29 Unique) &rst ixpk= 18689, iat= 830, 832, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 29-2:18693 59 ARG HA 5.00 (# 18693:29 Single Ambig) &rst ixpk= 18693, iat= -1, 832, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 840, 841, 800, &end # # 59 ARG QB 59 ARG HA 3.30 (# 18694:29 Unique) &rst ixpk= 18694, iat= -1, 832, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 834, 835, &end # # 31 CYS HN 61 THR HA 3.30 (# 18807:29 Unique) &rst ixpk= 18807, iat= 434, 863, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 62 LEU HN 61 THR HA 3.30 (# 18810:29 Unique) &rst ixpk= 18810, iat= 875, 863, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 61 THR HN 61 THR HA 5.00 (# 18811:29 Unique) &rst ixpk= 18811, iat= 861, 863, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 29-2:18814 61 THR HA 5.00 (# 18814:29 Single Ambig) &rst ixpk= 18814, iat= -1, 863, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 422, 865, &end # # 61 THR HG21 61 THR HA 3.30 (# 18815:29 Unique) &rst ixpk= 18815, iat= -1, 863, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 867, 868, 869, &end # # 47 PHE HN 46 PHE HA 5.00 (# 18851:29 Unique) &rst ixpk= 18851, iat= 661, 643, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 46 PHE HD1 46 PHE HA 5.00 (# 18852:29 Unique) &rst ixpk= 18852, iat= -1, 643, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 649, 657, &end # # 46 PHE HB+ 46 PHE HA 5.00 (# 18856:29 Unique) &rst ixpk= 18856, iat= -1, 643, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 645, 646, &end # # 46 PHE HB- 46 PHE HA 5.00 (# 18857:29 Unique) &rst ixpk= 18857, iat= -1, 643, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 645, 646, &end # # 60 GLY HN 59 ARG HA 5.00 (# 18863:29 Unique) &rst ixpk= 18863, iat= 854, 832, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 31 CYS HB3 61 THR HA 5.00 (# 19016:29 Unique) &rst ixpk= 19016, iat= 439, 863, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 28 PRO HB2 61 THR HA 5.00 (# 19017:29 Unique) &rst ixpk= 19017, iat= -1, 863, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 396, 397, &end # # 28 PRO HD1 61 THR HA 6.00 (# 19018:29 Unique) &rst ixpk= 19018, iat= -1, 863, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 390, 391, &end # # 0 AMB 29-2:19019 61 THR HA 6.00 (# 19019:29 Single Ambig) &rst ixpk= 19019, iat= -1, 863, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 834, 835, 408, &end # # 62 LEU HD21 61 THR HA 5.00 (# 19021:29 Unique) &rst ixpk= 19021, iat= -1, 863, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 888, 889, 890, &end # # 63 ILE HG11 61 THR HA 6.00 (# 19023:29 Unique) &rst ixpk= 19023, iat= -1, 863, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 904, 905, &end # # 73 HIS HN 73 HIS HA 5.00 (# 19048:29 Unique) &rst ixpk= 19048, iat=1041,1043, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 29-2:19051 73 HIS HA 3.30 (# 19051:29 Single Ambig) &rst ixpk= 19051, iat= -1,1043, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1=1045,1046, 300, 301, &end # # 60 GLY HA2 61 THR HA 5.00 (# 19142:29 Unique) &rst ixpk= 19142, iat= -1, 863, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 856, 857, &end # # 13 GLU HN 13 GLU HA 5.00 (# 19287:29 Unique) &rst ixpk= 19287, iat= 200, 202, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 14 CYS HN 13 GLU HA 3.30 (# 19288:29 Unique) &rst ixpk= 19288, iat= 215, 202, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 75 ARG HA 13 GLU HA 5.00 (# 19289:29 Unique) &rst ixpk= 19289, iat=1067, 202, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 29-2:19290 13 GLU HA 5.00 (# 19290:29 Single Ambig) &rst ixpk= 19290, iat= -1, 202, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1075,1076, 220, &end # # 13 GLU HB1 13 GLU HA 3.30 (# 19291:29 Unique) &rst ixpk= 19291, iat= -1, 202, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 204, 205, &end # # 13 GLU HB2 13 GLU HA 5.00 (# 19292:29 Unique) &rst ixpk= 19292, iat= -1, 202, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 204, 205, &end # # 0 AMB 29-2:19294 13 GLU HA 5.00 (# 19294:29 Single Ambig) &rst ixpk= 19294, iat= -1, 202, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1072,1073,1070, &end # # 55 HIS HN 55 HIS HA 6.00 (# 19484:29 Unique) &rst ixpk= 19484, iat= 779, 781, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 55 HIS HD2 55 HIS HA 6.00 (# 19486:29 Unique) &rst ixpk= 19486, iat= 792, 781, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 36 GLY HN 35 HIS HA 5.00 (# 19500:29 Unique) &rst ixpk= 19500, iat= 499, 484, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 35 HIS HN 35 HIS HA 5.00 (# 19501:29 Unique) &rst ixpk= 19501, iat= 482, 484, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 30 THR HG21 35 HIS HA 6.00 (# 19504:29 Unique) &rst ixpk= 19504, iat= -1, 484, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 426, 427, 428, &end # # 64 LYS HN 64 LYS HA 5.00 (# 19512:29 Unique) &rst ixpk= 19512, iat= 913, 915, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 65 ASP HN 64 LYS HA 5.00 (# 19513:29 Unique) &rst ixpk= 19513, iat= 935, 915, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 29-2:19520 64 LYS HA 3.30 (# 19520:29 Single Ambig) &rst ixpk= 19520, iat= -1, 915, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1= 917, 918, 917, 918, &end # # 64 LYS HG2 64 LYS HA 5.00 (# 19521:29 Unique) &rst ixpk= 19521, iat= -1, 915, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 920, 921, &end # # 0 AMB 29-2:19522 64 LYS HA 5.00 (# 19522:29 Single Ambig) &rst ixpk= 19522, iat= -1, 915, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 888, 889, 890, 884, 885, 886, &end # # 57 GLN HN 57 GLN HA 5.00 (# 19523:29 Unique) &rst ixpk= 19523, iat= 806, 808, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 52 THR HG21 57 GLN HA 6.00 (# 19525:29 Unique) &rst ixpk= 19525, iat= -1, 808, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 747, 748, 749, &end # # 0 AMB 29-2:19527 57 GLN HA 5.00 (# 19527:29 Single Ambig) &rst ixpk= 19527, iat= -1, 808, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1= 810, 813, 814, 813, 814, &end # # 61 THR HA 31 CYS HN 5.00 (# 92:15 Unique) &rst ixpk= 92, iat= 863, 434, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 30 THR HA 31 CYS HN 5.00 (# 93:15 Unique) &rst ixpk= 93, iat= 422, 434, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 62 LEU HN 31 CYS HN 6.00 (# 94:15 Unique) &rst ixpk= 94, iat= 875, 434, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 31 CYS HB3 31 CYS HN 5.00 (# 95:15 Unique) &rst ixpk= 95, iat= 439, 434, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 31 CYS HB2 31 CYS HN 5.00 (# 96:15 Unique) &rst ixpk= 96, iat= 438, 434, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 30 THR HG21 31 CYS HN 5.00 (# 97:15 Unique) &rst ixpk= 97, iat= -1, 434, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 426, 427, 428, &end # # 61 THR HG21 31 CYS HN 5.00 (# 98:15 Unique) &rst ixpk= 98, iat= -1, 434, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 867, 868, 869, &end # # 31 CYS HA 31 CYS HN 5.00 (# 100:15 Unique) &rst ixpk= 100, iat= 436, 434, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 39 GLN HA 53 CYS HN 5.00 (# 103:15 Unique) &rst ixpk= 103, iat= 526, 755, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 58 GLY HA1 53 CYS HN 5.00 (# 104:15 Unique) &rst ixpk= 104, iat= -1, 755, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 825, 826, &end # # 53 CYS HB2 53 CYS HN 5.00 (# 105:15 Unique) &rst ixpk= 105, iat= 759, 755, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:106 53 CYS HN 6.00 (# 106:15 Single Ambig) &rst ixpk= 106, iat= -1, 755, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 528, 728, 772, 773, &end # # 40 VAL MG1 53 CYS HN 6.00 (# 107:15 Unique) &rst ixpk= 107, iat= -1, 755, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 547, 548, 549, &end # # 40 VAL HN 53 CYS HN 5.00 (# 108:15 Unique) &rst ixpk= 108, iat= 541, 755, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 53 CYS HA 53 CYS HN 5.00 (# 111:15 Unique) &rst ixpk= 111, iat= 757, 755, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 52 THR HA 53 CYS HN 3.30 (# 112:15 Unique) &rst ixpk= 112, iat= 743, 755, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 0 AMB 15-2:113 53 CYS HN 5.00 (# 113:15 Single Ambig) &rst ixpk= 113, iat= -1, 755, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 745, 766, 767, &end # # 53 CYS HB1 53 CYS HN 5.00 (# 114:15 Unique) &rst ixpk= 114, iat= 760, 755, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 52 THR HG21 53 CYS HN 5.00 (# 115:15 Unique) &rst ixpk= 115, iat= -1, 755, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 747, 748, 749, &end # # 40 VAL MG2 53 CYS HN 5.00 (# 116:15 Unique) &rst ixpk= 116, iat= -1, 755, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 551, 552, 553, &end # # 76 VAL HN 14 CYS HN 5.00 (# 123:15 Unique) &rst ixpk= 123, iat=1089, 215, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:124 14 CYS HN 6.00 (# 124:15 Single Ambig) &rst ixpk= 124, iat= -1, 215, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 200, 237,1105, &end # # 75 ARG HA 14 CYS HN 5.00 (# 126:15 Unique) &rst ixpk= 126, iat=1067, 215, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 19 GLY HA1 14 CYS HN 5.00 (# 127:15 Unique) &rst ixpk= 127, iat= -1, 215, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 282, 283, &end # # 13 GLU HA 14 CYS HN 3.30 (# 128:15 Unique) &rst ixpk= 128, iat= 202, 215, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 14 CYS HB3 14 CYS HN 5.00 (# 129:15 Unique) &rst ixpk= 129, iat= 220, 215, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:130 14 CYS HN 3.30 (# 130:15 Single Ambig) &rst ixpk= 130, iat= -1, 215, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 219, 207, 208, &end # # 13 GLU HB2 14 CYS HN 5.00 (# 131:15 Unique) &rst ixpk= 131, iat= -1, 215, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 204, 205, &end # # 0 AMB 15-2:132 14 CYS HN 5.00 (# 132:15 Single Ambig) &rst ixpk= 132, iat= -1, 215, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1072,1073,1070, &end # # 76 VAL MGY 14 CYS HN 5.00 (# 133:15 Unique) &rst ixpk= 133, iat= -1, 215, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1095,1096,1097,1099,1100,1101, &end # # 14 CYS HN 15 ASP HN 6.00 (# 143:15 Unique) &rst ixpk= 143, iat= 215, 225, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 15-2:144 15 ASP HN 6.00 (# 144:15 Single Ambig) &rst ixpk= 144, iat= -1, 225, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 253, 263, &end # # 15 ASP HA 15 ASP HN 5.00 (# 145:15 Unique) &rst ixpk= 145, iat= 227, 225, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 15 ASP HB2 15 ASP HN 5.00 (# 146:15 Unique) &rst ixpk= 146, iat= 229, 225, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:147 15 ASP HN 5.00 (# 147:15 Single Ambig) &rst ixpk= 147, iat= -1, 225, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 207, 208, 219, &end # # 0 AMB 15-2:148 15 ASP HN 5.00 (# 148:15 Single Ambig) &rst ixpk= 148, iat= -1, 225, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 995, 996, 241, &end # # 76 VAL MGY 15 ASP HN 5.00 (# 149:15 Unique) &rst ixpk= 149, iat= -1, 225, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1095,1096,1097,1099,1100,1101, &end # # 14 CYS HA 15 ASP HN 3.30 (# 151:15 Unique) &rst ixpk= 151, iat= 217, 225, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 15 ASP HB3 15 ASP HN 5.00 (# 152:15 Unique) &rst ixpk= 152, iat= 230, 225, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 16 VAL MG1 15 ASP HN 6.00 (# 153:15 Unique) &rst ixpk= 153, iat= -1, 225, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 243, 244, 245, &end # # 14 CYS HB3 15 ASP HN 5.00 (# 158:15 Unique) &rst ixpk= 158, iat= 220, 225, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:160 64 LYS HN 5.00 (# 160:15 Single Ambig) &rst ixpk= 160, iat= -1, 913, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 917, 918, 917, 918, &end # # 6 ILE HA 7 ARG HN 5.00 (# 172:15 Unique) &rst ixpk= 172, iat= 78, 95, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:174 7 ARG HN 6.00 (# 174:15 Single Ambig) &rst ixpk= 174, iat= -1, 95, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 89, 90, 91, 82, 83, 84, &end # # 0 AMB 15-2:189 68 ASN HN 5.00 (# 189:15 Single Ambig) &rst ixpk= 189, iat= -1, 971, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 973,1019, &end # # 67 CYS HA 68 ASN HN 5.00 (# 190:15 Unique) &rst ixpk= 190, iat= 963, 971, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 68 ASN HB1 68 ASN HN 5.00 (# 191:15 Unique) &rst ixpk= 191, iat= -1, 971, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 975, 976, &end # # 0 AMB 15-2:193 8 ILE HN 3.30 (# 193:15 Single Ambig (edited)) &rst ixpk= 193, iat= -1, 119, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 121, 97, &end # # 0 AMB 15-2:194 8 ILE HN 5.00 (# 194:15 Single Ambig) &rst ixpk= 194, iat= -1, 119, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 123, 80, &end # # 0 AMB 15-2:195 8 ILE HN 5.00 (# 195:15 Single Ambig) &rst ixpk= 195, iat= -1, 119, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 129, 130, 86, 87, &end # # 0 AMB 15-2:196 8 ILE HN 5.00 (# 196:15 Single Ambig) &rst ixpk= 196, iat= -1, 119, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 129, 130, 86, 87, &end # # 0 AMB 15-2:198 8 ILE HN 5.00 (# 198:15 Single Ambig) &rst ixpk= 198, iat= -1, 119, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 132, 133, 134, 82, 83, 84, &end # # 56 CYS HN 55 HIS HN 3.30 (# 206:15 Unique) &rst ixpk= 206, iat= 796, 779, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 57 GLN HN 55 HIS HN 5.00 (# 207:15 Unique) &rst ixpk= 207, iat= 806, 779, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 56 CYS HA 55 HIS HN 6.00 (# 208:15 Unique) &rst ixpk= 208, iat= 798, 779, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 55 HIS HA 55 HIS HN 5.00 (# 209:15 Unique) &rst ixpk= 209, iat= 781, 779, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 54 PRO HA 55 HIS HN 5.00 (# 210:15 Unique) &rst ixpk= 210, iat= 775, 779, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 54 PRO HD1 55 HIS HN 5.00 (# 211:15 Unique) &rst ixpk= 211, iat= -1, 779, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 766, 767, &end # # 54 PRO HD2 55 HIS HN 5.00 (# 212:15 Unique) &rst ixpk= 212, iat= -1, 779, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 766, 767, &end # # 55 HIS HB1 55 HIS HN 5.00 (# 213:15 Unique) &rst ixpk= 213, iat= -1, 779, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 783, 784, &end # # 55 HIS HB2 55 HIS HN 5.00 (# 214:15 Unique) &rst ixpk= 214, iat= 783, 779, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:215 55 HIS HN 5.00 (# 215:15 Single Ambig) &rst ixpk= 215, iat= -1, 779, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 769, 770, 772, 773, &end # # 54 PRO HG2 55 HIS HN 5.00 (# 216:15 Unique) &rst ixpk= 216, iat= -1, 779, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 769, 770, &end # # 33 THR HG21 55 HIS HN 5.00 (# 217:15 Unique) &rst ixpk= 217, iat= -1, 779, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 464, 465, 466, &end # # 40 VAL MG2 55 HIS HN 6.00 (# 218:15 Unique) &rst ixpk= 218, iat= -1, 779, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 551, 552, 553, &end # # 0 AMB 15-2:222 78 ARG HN 3.30 (# 222:15 Single Ambig) &rst ixpk= 222, iat=1107,1120, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 78 ARG HA 78 ARG HN 5.00 (# 223:15 Unique) &rst ixpk= 223, iat=1122,1120, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 77 GLU HG1 78 ARG HN 5.00 (# 224:15 Unique) &rst ixpk= 224, iat= -1,1120, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1112,1113, &end # # 0 AMB 15-2:225 78 ARG HN 5.00 (# 225:15 Single Ambig) &rst ixpk= 225, iat= -1,1120, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 192, 193,1112,1113, &end # # 78 ARG HB+ 78 ARG HN 5.00 (# 226:15 Unique) &rst ixpk= 226, iat= -1,1120, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1124,1125, &end # # 78 ARG HB- 78 ARG HN 5.00 (# 227:15 Unique) &rst ixpk= 227, iat= -1,1120, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1124,1125, &end # # 11 LEU HD21 78 ARG HN 5.00 (# 228:15 Unique) &rst ixpk= 228, iat= -1,1120, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 179, 180, 181, &end # # 21 GLY HN 22 ALA HN 5.00 (# 230:15 Unique) &rst ixpk= 230, iat= 298, 305, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 17 CYS HA 22 ALA HN 5.00 (# 233:15 Unique) &rst ixpk= 233, iat= 255, 305, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 20 SER HA 22 ALA HN 5.00 (# 234:15 Unique) &rst ixpk= 234, iat= 289, 305, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:235 0 AMB 15-1:235 5.00 (# 235:15 Double Ambig) &rst ixpk= 235, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 292, 317, igr2= 305, 961, &end # # 0 AMB 15-2:236 0 AMB 15-1:236 5.00 (# 236:15 Double Ambig) &rst ixpk= 236, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 300, 301, 291, igr2= 305, 961, &end # # 17 CYS HB3 0 AMB 15-1:237 5.00 (# 237:15 Single Ambig) &rst ixpk= 237, iat= 258, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 305, 961, &end # # 17 CYS HB2 22 ALA HN 5.00 (# 238:15 Unique) &rst ixpk= 238, iat= 257, 305, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 22 ALA HB1 22 ALA HN 6.00 (# 239:15 Unique) &rst ixpk= 239, iat= -1, 305, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 309, 310, 311, &end # # 54 PRO HB1 55 HIS HN 6.00 (# 251:15 Unique) &rst ixpk= 251, iat= -1, 779, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 772, 773, &end # # 43 ARG HA 44 GLN HN 5.00 (# 253:15 Unique) &rst ixpk= 253, iat= 595, 617, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 44 GLN HG1 44 GLN HN 6.00 (# 254:15 Unique) &rst ixpk= 254, iat= -1, 617, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 624, 625, &end # # 0 AMB 15-2:255 44 GLN HN 6.00 (# 255:15 Single Ambig) &rst ixpk= 255, iat= -1, 617, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 621, 578, 579, &end # # 0 AMB 15-2:256 44 GLN HN 5.00 (# 256:15 Single Ambig) &rst ixpk= 256, iat= -1, 617, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 622, 578, 579, &end # # 47 PHE HB3 48 ALA HN 5.00 (# 257:15 Unique) &rst ixpk= 257, iat= 666, 681, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 48 ALA HA 48 ALA HN 3.30 (# 258:15 Unique) &rst ixpk= 258, iat= 683, 681, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 47 PHE HB2 48 ALA HN 5.00 (# 259:15 Unique) &rst ixpk= 259, iat= 665, 681, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 48 ALA HB1 48 ALA HN 3.30 (# 260:15 Unique) &rst ixpk= 260, iat= -1, 681, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 685, 686, 687, &end # # 78 ARG HA 79 SER HN 2.70 (# 265:15 Unique) &rst ixpk= 265, iat=1122,1144, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 79 SER HB1 79 SER HN 5.00 (# 266:15 Unique) &rst ixpk= 266, iat= -1,1144, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1148,1149, &end # # 78 ARG HB+ 79 SER HN 5.00 (# 267:15 Unique) &rst ixpk= 267, iat= -1,1144, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1124,1125, &end # # 21 GLY HA2 0 AMB 15-1:270 5.00 (# 270:15 Single Ambig) &rst ixpk= 270, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 300, 301, igr2= 305, 961, &end # # 63 ILE HD11 22 ALA HN 5.00 (# 271:15 Unique) &rst ixpk= 271, iat= -1, 305, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 907, 908, 909, &end # # 0 AMB 15-2:273 67 CYS HN 3.30 (# 273:15 Single Ambig) &rst ixpk= 273, iat= -1, 961, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 957, 307,1019, &end # # 67 CYS HA 67 CYS HN 5.00 (# 274:15 Unique) &rst ixpk= 274, iat= 963, 961, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 67 CYS HB3 67 CYS HN 5.00 (# 275:15 Unique) &rst ixpk= 275, iat= 966, 961, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 67 CYS HB2 67 CYS HN 5.00 (# 276:15 Unique) &rst ixpk= 276, iat= 965, 961, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:277 67 CYS HN 5.00 (# 277:15 Single Ambig) &rst ixpk= 277, iat= -1, 961, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 954, 955, 951, 952, &end # # 66 PRO HB2 67 CYS HN 5.00 (# 278:15 Unique) &rst ixpk= 278, iat= -1, 961, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 954, 955, &end # # 63 ILE HG21 67 CYS HN 5.00 (# 279:15 Unique) &rst ixpk= 279, iat= -1, 961, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 900, 901, 902, &end # # 0 AMB 15-2:294 42 MET HN 5.00 (# 294:15 Single Ambig) &rst ixpk= 294, iat= -1, 574, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 691, 557, &end # # 41 GLN HA 42 MET HN 3.30 (# 295:15 Unique) &rst ixpk= 295, iat= 559, 574, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 42 MET HA 42 MET HN 5.00 (# 296:15 Unique) &rst ixpk= 296, iat= 576, 574, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:297 42 MET HN 5.00 (# 297:15 Single Ambig) &rst ixpk= 297, iat= -1, 574, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 581, 582, 581, 582, &end # # 41 GLN HG1 42 MET HN 5.00 (# 298:15 Unique) &rst ixpk= 298, iat= -1, 574, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 564, 565, &end # # 41 GLN QB 42 MET HN 5.00 (# 299:15 Unique) &rst ixpk= 299, iat= -1, 574, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 561, 562, &end # # 0 AMB 15-2:301 11 LEU HN 6.00 (# 301:15 Single Ambig) &rst ixpk= 301, iat= -1, 166, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1=1107, 148, &end # # 10 THR HA 11 LEU HN 3.30 (# 302:15 Unique) &rst ixpk= 302, iat= 154, 166, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 11 LEU HB2 11 LEU HN 5.00 (# 303:15 Unique) &rst ixpk= 303, iat= 170, 166, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 11 LEU HG 11 LEU HN 5.00 (# 304:15 Unique) &rst ixpk= 304, iat= 173, 166, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:305 11 LEU HN 5.00 (# 305:15 Single Ambig) &rst ixpk= 305, iat= -1, 166, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 171, 158, 159, 160, &end # # 0 AMB 15-2:306 11 LEU HN 5.00 (# 306:15 Single Ambig) &rst ixpk= 306, iat= -1, 166, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 175, 176, 177,1095,1096,1097,1099,1100,1101, &end # # 11 LEU HD21 11 LEU HN 5.00 (# 307:15 Unique) &rst ixpk= 307, iat= -1, 166, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 179, 180, 181, &end # # 69 LYS HB2 69 LYS HN 3.30 (# 317:15 Unique) &rst ixpk= 317, iat= 989, 985, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 0 AMB 15-2:318 69 LYS HN 5.00 (# 318:15 Single Ambig) &rst ixpk= 318, iat= -1, 985, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 247, 248, 249, 243, 244, 245, &end # # 76 VAL HN 77 GLU HN 6.00 (# 319:15 Unique) &rst ixpk= 319, iat=1089,1105, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 63 ILE HA 63 ILE HN 6.00 (# 320:15 Unique) &rst ixpk= 320, iat= 896, 894, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 15-2:321 63 ILE HN 5.00 (# 321:15 Single Ambig) &rst ixpk= 321, iat= -1, 894, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 904, 905, 879, &end # # 0 AMB 15-2:322 63 ILE HN 5.00 (# 322:15 Single Ambig) &rst ixpk= 322, iat= -1, 894, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 880, 920, 921, &end # # 62 LEU HD21 63 ILE HN 5.00 (# 323:15 Unique) &rst ixpk= 323, iat= -1, 894, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 888, 889, 890, &end # # 50 GLN HA 50 GLN HN 3.30 (# 324:15 Unique) &rst ixpk= 324, iat= 709, 707, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 70 CYS HN 69 LYS HN 3.30 (# 337:15 Unique) &rst ixpk= 337, iat=1007, 985, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 68 ASN HA 69 LYS HN 5.00 (# 338:15 Unique) &rst ixpk= 338, iat= 973, 985, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 69 LYS HA 69 LYS HN 5.00 (# 339:15 Unique) &rst ixpk= 339, iat= 987, 985, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 67 CYS HB3 69 LYS HN 5.00 (# 340:15 Unique) &rst ixpk= 340, iat= 966, 985, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 68 ASN HB1 69 LYS HN 5.00 (# 341:15 Unique) &rst ixpk= 341, iat= -1, 985, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 975, 976, &end # # 69 LYS HB3 69 LYS HN 5.00 (# 342:15 Unique) &rst ixpk= 342, iat= 990, 985, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 69 LYS HG2 69 LYS HN 5.00 (# 343:15 Unique) &rst ixpk= 343, iat= -1, 985, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 992, 993, &end # # 17 CYS HN 16 VAL HN 3.30 (# 345:15 Unique) &rst ixpk= 345, iat= 253, 237, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 15 ASP HA 16 VAL HN 5.00 (# 346:15 Unique) &rst ixpk= 346, iat= 227, 237, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:347 0 AMB 15-1:347 5.00 (# 347:15 Double Ambig) &rst ixpk= 347, iat= 217, 237, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:348 0 AMB 15-1:348 3.30 (# 348:15 Double Ambig) &rst ixpk= 348, iat= 239, 237, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 15 ASP HB3 16 VAL HN 6.00 (# 349:15 Unique) &rst ixpk= 349, iat= 230, 237, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 15-2:350 0 AMB 15-1:350 2.70 (# 350:15 Double Ambig) &rst ixpk= 350, iat= -1, 237, r1= 1.30, r2= 1.80, r3= 3.64, r4= 4.14, igr1= 247, 248, 249, 243, 244, 245, &end # # 16 VAL HB 16 VAL HN 3.30 (# 351:15 Unique) &rst ixpk= 351, iat= 241, 237, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 0 AMB 15-2:353 77 GLU HN 2.70 (# 353:15 Single Ambig) &rst ixpk= 353, iat= -1,1105, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr1=1091,1107, &end # # 77 GLU HG1 77 GLU HN 5.00 (# 354:15 Unique) &rst ixpk= 354, iat= -1,1105, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1112,1113, &end # # 76 VAL HB 77 GLU HN 3.30 (# 355:15 Unique) &rst ixpk= 355, iat=1093,1105, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 0 AMB 15-2:356 0 AMB 15-1:356 3.30 (# 356:15 Double Ambig) &rst ixpk= 356, iat= -1, 894, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 907, 908, 909, &end # # 63 ILE HB 63 ILE HN 3.30 (# 358:15 Unique) &rst ixpk= 358, iat= 898, 894, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 0 AMB 15-2:359 50 GLN HN 5.00 (# 359:15 Single Ambig) &rst ixpk= 359, iat= -1, 707, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 724, 574, &end # # 49 VAL HA 50 GLN HN 2.70 (# 361:15 Unique) &rst ixpk= 361, iat= 693, 707, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 0 AMB 15-2:362 50 GLN HN 5.00 (# 362:15 Single Ambig) &rst ixpk= 362, iat= -1, 707, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 564, 565, 731, 732, &end # # 0 AMB 15-2:363 50 GLN HN 3.30 (# 363:15 Single Ambig) &rst ixpk= 363, iat= -1, 707, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1= 714, 715, 711, 712, &end # # 0 AMB 15-2:364 50 GLN HN 3.30 (# 364:15 Single Ambig) &rst ixpk= 364, iat= -1, 707, r1= 1.30, r2= 1.80, r3= 4.32, r4= 4.82, igr1= 711, 712, 561, 562, 728, &end # # 0 AMB 15-2:365 50 GLN HN 5.00 (# 365:15 Single Ambig) &rst ixpk= 365, iat= -1, 707, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 701, 702, 703, 697, 698, 699, &end # # 5 GLU HA 6 ILE HN 3.30 (# 367:15 Unique) &rst ixpk= 367, iat= 63, 76, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 5 GLU HB1 6 ILE HN 6.00 (# 368:15 Unique) &rst ixpk= 368, iat= -1, 76, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 65, 66, &end # # 0 AMB 15-2:369 6 ILE HN 5.00 (# 369:15 Single Ambig) &rst ixpk= 369, iat= -1, 76, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 80, 43, 44, &end # # 42 MET HA 43 ARG HN 3.30 (# 403:15 Unique) &rst ixpk= 403, iat= 576, 593, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 4 LYS HA 5 GLU HN 5.00 (# 406:15 Unique) &rst ixpk= 406, iat= 41, 61, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 17 CYS HA 23 LYS HN 6.00 (# 408:15 Unique) &rst ixpk= 408, iat= 255, 315, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 15-2:409 23 LYS HN 3.30 (# 409:15 Single Ambig) &rst ixpk= 409, iat= -1, 315, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 307, 957, &end # # 23 LYS HA 23 LYS HN 5.00 (# 410:15 Unique) &rst ixpk= 410, iat= 317, 315, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:411 23 LYS HN 5.00 (# 411:15 Single Ambig) &rst ixpk= 411, iat= -1, 315, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 963, 338, 339, &end # # 24 PRO HD2 23 LYS HN 6.00 (# 412:15 Unique) &rst ixpk= 412, iat= -1, 315, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 338, 339, &end # # 65 ASP HB2 23 LYS HN 6.00 (# 413:15 Unique) &rst ixpk= 413, iat= 939, 315, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 15-2:414 23 LYS HN 6.00 (# 414:15 Single Ambig) &rst ixpk= 414, iat= -1, 315, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 954, 955, 951, 952, 341, 342, &end # # 23 LYS QB 23 LYS HN 3.30 (# 415:15 Unique) &rst ixpk= 415, iat= -1, 315, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 319, 320, &end # # 23 LYS HG1 23 LYS HN 5.00 (# 416:15 Unique) &rst ixpk= 416, iat= -1, 315, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 322, 323, &end # # 0 AMB 15-2:417 23 LYS HN 5.00 (# 417:15 Single Ambig) &rst ixpk= 417, iat= -1, 315, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 309, 310, 311, 364, 365, 366, &end # # 63 ILE HG21 23 LYS HN 5.00 (# 418:15 Unique) &rst ixpk= 418, iat= -1, 315, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 900, 901, 902, &end # # 12 GLU HA 13 GLU HN 2.70 (# 428:15 Unique) &rst ixpk= 428, iat= 187, 200, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 13 GLU HA 13 GLU HN 5.00 (# 429:15 Unique) &rst ixpk= 429, iat= 202, 200, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:430 13 GLU HN 5.00 (# 430:15 Single Ambig) &rst ixpk= 430, iat= -1, 200, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 207, 208, 192, 193, &end # # 0 AMB 15-2:431 13 GLU HN 2.70 (# 431:15 Single Ambig) &rst ixpk= 431, iat= -1, 200, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90, igr1= 204, 205, 189, 190, &end # # 39 GLN HA 51 GLN HN 6.00 (# 436:15 Unique) &rst ixpk= 436, iat= 526, 724, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 15-2:438 51 GLN HN 5.00 (# 438:15 Single Ambig) &rst ixpk= 438, iat= -1, 724, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 707, 741, &end # # 50 GLN HA 51 GLN HN 2.70 (# 439:15 Unique) &rst ixpk= 439, iat= 709, 724, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 0 AMB 15-2:440 51 GLN HN 5.00 (# 440:15 Single Ambig) &rst ixpk= 440, iat= -1, 724, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 731, 732, 564, 565, &end # # 0 AMB 15-2:441 51 GLN HN 3.30 (# 441:15 Single Ambig) &rst ixpk= 441, iat= -1, 724, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1= 728, 528, 561, 562, &end # # 0 AMB 15-2:442 51 GLN HN 5.00 (# 442:15 Single Ambig) &rst ixpk= 442, iat= -1, 724, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 714, 715, 578, 579, &end # # 0 AMB 15-2:443 51 GLN HN 6.00 (# 443:15 Single Ambig) &rst ixpk= 443, iat= -1, 724, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 701, 702, 703, 547, 548, 549, &end # # 40 VAL MG2 51 GLN HN 5.00 (# 444:15 Unique) &rst ixpk= 444, iat= -1, 724, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 551, 552, 553, &end # # 29 GLN HA 30 THR HN 5.00 (# 446:15 Unique) &rst ixpk= 446, iat= 405, 420, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 30 THR HB 30 THR HN 5.00 (# 447:15 Unique) &rst ixpk= 447, iat= 424, 420, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 29 GLN HB1 30 THR HN 6.00 (# 448:15 Unique) &rst ixpk= 448, iat= -1, 420, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 407, 408, &end # # 30 THR HG21 30 THR HN 6.00 (# 449:15 Unique) &rst ixpk= 449, iat= -1, 420, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 426, 427, 428, &end # # 62 LEU HN 29 GLN HN 5.00 (# 461:15 Unique) &rst ixpk= 461, iat= 875, 403, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 28 PRO HA 29 GLN HN 2.70 (# 462:15 Unique) &rst ixpk= 462, iat= 399, 403, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 29 GLN HG1 29 GLN HN 5.00 (# 463:15 Unique) &rst ixpk= 463, iat= -1, 403, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 410, 411, &end # # 0 AMB 15-2:464 29 GLN HN 3.30 (# 464:15 Single Ambig) &rst ixpk= 464, iat= -1, 403, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1= 396, 397, 917, 918, &end # # 61 THR HG21 29 GLN HN 6.00 (# 465:15 Unique) &rst ixpk= 465, iat= -1, 403, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 867, 868, 869, &end # # 12 GLU HB2 12 GLU HN 5.00 (# 471:15 Unique) &rst ixpk= 471, iat= -1, 185, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 189, 190, &end # # 0 AMB 15-2:472 12 GLU HN 3.30 (# 472:15 Single Ambig) &rst ixpk= 472, iat= -1, 185, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1= 170,1069,1124,1125, &end # # 75 ARG HG2 12 GLU HN 5.00 (# 473:15 Unique) &rst ixpk= 473, iat= -1, 185, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1072,1073, &end # # 11 LEU HA 12 GLU HN 2.70 (# 477:15 Unique) &rst ixpk= 477, iat= 168, 185, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 12 GLU HA 12 GLU HN 5.00 (# 478:15 Unique) &rst ixpk= 478, iat= 187, 185, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:479 12 GLU HN 5.00 (# 479:15 Single Ambig) &rst ixpk= 479, iat= -1, 185, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1107,1091, &end # # 12 GLU HG1 12 GLU HN 5.00 (# 480:15 Unique) &rst ixpk= 480, iat= -1, 185, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 192, 193, &end # # 0 AMB 15-2:481 12 GLU HN 5.00 (# 481:15 Single Ambig) &rst ixpk= 481, iat= -1, 185, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 189, 190,1109,1110, &end # # 11 LEU HB3 12 GLU HN 5.00 (# 482:15 Unique) &rst ixpk= 482, iat= 171, 185, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 76 VAL MGY 12 GLU HN 5.00 (# 483:15 Unique) &rst ixpk= 483, iat= -1, 185, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1095,1096,1097,1099,1100,1101, &end # # 11 LEU HD21 12 GLU HN 5.00 (# 484:15 Unique) &rst ixpk= 484, iat= -1, 185, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 179, 180, 181, &end # # 32 PRO HD1 33 THR HN 3.30 (# 487:15 Unique) &rst ixpk= 487, iat= -1, 458, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 445, 446, &end # # 0 AMB 15-2:488 33 THR HN 5.00 (# 488:15 Single Ambig) &rst ixpk= 488, iat= -1, 458, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 884, 885, 886, 888, 889, 890, &end # # 0 AMB 15-2:489 29 GLN HN 6.00 (# 489:15 Single Ambig) &rst ixpk= 489, iat= -1, 403, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 863, 374, &end # # 29 GLN HB1 29 GLN HN 3.30 (# 490:15 Unique) &rst ixpk= 490, iat= -1, 403, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 407, 408, &end # # 29 GLN HB2 29 GLN HN 5.00 (# 491:15 Unique) &rst ixpk= 491, iat= 407, 403, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 62 LEU HB2 29 GLN HN 6.00 (# 492:15 Unique) &rst ixpk= 492, iat= 879, 403, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 60 GLY HN 59 ARG HN 5.00 (# 494:15 Unique) &rst ixpk= 494, iat= 854, 830, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 58 GLY HN 59 ARG HN 5.00 (# 495:15 Unique) &rst ixpk= 495, iat= 823, 830, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:496 59 ARG HN 5.00 (# 496:15 Single Ambig) &rst ixpk= 496, iat= -1, 830, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 843, 861, &end # # 59 ARG HA 59 ARG HN 3.30 (# 497:15 Unique) &rst ixpk= 497, iat= 832, 830, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 0 AMB 15-2:498 59 ARG HN 3.30 (# 498:15 Single Ambig) &rst ixpk= 498, iat= -1, 830, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 800, 840, 841, &end # # 0 AMB 15-2:499 59 ARG HN 5.00 (# 499:15 Single Ambig) &rst ixpk= 499, iat= -1, 830, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1= 813, 814, 813, 814, 810, &end # # 59 ARG QB 59 ARG HN 3.30 (# 500:15 Unique) &rst ixpk= 500, iat= -1, 830, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 834, 835, &end # # 59 ARG HG1 59 ARG HN 3.30 (# 501:15 Unique) &rst ixpk= 501, iat= -1, 830, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 837, 838, &end # # 59 ARG HG2 59 ARG HN 5.00 (# 502:15 Unique) &rst ixpk= 502, iat= -1, 830, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 837, 838, &end # # 0 AMB 15-2:511 33 THR HN 3.30 (# 511:15 Single Ambig) &rst ixpk= 511, iat= -1, 458, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 472, 482, &end # # 0 AMB 15-2:512 33 THR HN 5.00 (# 512:15 Single Ambig) &rst ixpk= 512, iat= -1, 458, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 454, 484, &end # # 33 THR HB 33 THR HN 3.30 (# 513:15 Unique) &rst ixpk= 513, iat= 462, 458, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 33 THR HA 33 THR HN 3.30 (# 514:15 Unique) &rst ixpk= 514, iat= 460, 458, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 33 THR HG21 33 THR HN 5.00 (# 515:15 Unique) &rst ixpk= 515, iat= -1, 458, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 464, 465, 466, &end # # 0 AMB 15-2:516 41 GLN HN 5.00 (# 516:15 Single Ambig) &rst ixpk= 516, iat= -1, 557, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 574, 541, &end # # 40 VAL HA 41 GLN HN 3.30 (# 519:15 Unique) &rst ixpk= 519, iat= 543, 557, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 40 VAL HB 41 GLN HN 3.30 (# 520:15 Unique) &rst ixpk= 520, iat= 545, 557, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 41 GLN QB 41 GLN HN 3.30 (# 521:15 Unique) &rst ixpk= 521, iat= -1, 557, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 561, 562, &end # # 40 VAL MG1 41 GLN HN 5.00 (# 522:15 Unique) &rst ixpk= 522, iat= -1, 557, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 547, 548, 549, &end # # 40 VAL MG2 41 GLN HN 5.00 (# 523:15 Unique) &rst ixpk= 523, iat= -1, 557, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 551, 552, 553, &end # # 39 GLN HA 39 GLN HN 5.00 (# 530:15 Unique) &rst ixpk= 530, iat= 526, 524, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 37 SER HA 39 GLN HN 6.00 (# 531:15 Unique) &rst ixpk= 531, iat= 508, 524, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 34 CYS HB2 39 GLN HN 5.00 (# 532:15 Unique) &rst ixpk= 532, iat= 476, 524, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:533 39 GLN HN 5.00 (# 533:15 Single Ambig) &rst ixpk= 533, iat= -1, 524, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 531, 532, 759, &end # # 39 GLN HB2 39 GLN HN 5.00 (# 534:15 Unique) &rst ixpk= 534, iat= 528, 524, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 38 GLY HN 39 GLN HN 5.00 (# 535:15 Unique) &rst ixpk= 535, iat= 517, 524, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 40 VAL HN 39 GLN HN 6.00 (# 536:15 Unique) &rst ixpk= 536, iat= 541, 524, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 15-2:537 39 GLN HN 5.00 (# 537:15 Single Ambig) &rst ixpk= 537, iat= -1, 524, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 510, 511, 519, 520, &end # # 34 CYS HB3 39 GLN HN 3.30 (# 538:15 Unique) &rst ixpk= 538, iat= 477, 524, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 33 THR HN 35 HIS HN 5.00 (# 539:15 Unique) &rst ixpk= 539, iat= 458, 482, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 36 GLY HN 35 HIS HN 5.00 (# 540:15 Unique) &rst ixpk= 540, iat= 499, 482, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 34 CYS HA 35 HIS HN 5.00 (# 541:15 Unique) &rst ixpk= 541, iat= 474, 482, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:542 35 HIS HN 2.70 (# 542:15 Single Ambig) &rst ixpk= 542, iat= -1, 482, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr1= 484, 454, &end # # 0 AMB 15-2:543 35 HIS HN 5.00 (# 543:15 Single Ambig) &rst ixpk= 543, iat= -1, 482, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 486, 477, &end # # 31 CYS HB3 35 HIS HN 6.00 (# 544:15 Unique) &rst ixpk= 544, iat= 439, 482, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 33 THR HG21 35 HIS HN 6.00 (# 545:15 Unique) &rst ixpk= 545, iat= -1, 482, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 464, 465, 466, &end # # 30 THR HG21 35 HIS HN 5.00 (# 546:15 Unique) &rst ixpk= 546, iat= -1, 482, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 426, 427, 428, &end # # 0 AMB 15-2:554 62 LEU HN 5.00 (# 554:15 Single Ambig) &rst ixpk= 554, iat= -1, 875, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 403, 894, &end # # 31 CYS HN 62 LEU HN 5.00 (# 555:15 Unique) &rst ixpk= 555, iat= 434, 875, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 61 THR HA 62 LEU HN 3.30 (# 556:15 Unique) &rst ixpk= 556, iat= 863, 875, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 62 LEU HA 62 LEU HN 5.00 (# 557:15 Unique) &rst ixpk= 557, iat= 877, 875, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:558 62 LEU HN 3.30 (# 558:15 Single Ambig) &rst ixpk= 558, iat= -1, 875, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1= 865, 422, 445, 446, &end # # 29 GLN HB1 62 LEU HN 5.00 (# 559:15 Unique) &rst ixpk= 559, iat= -1, 875, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 407, 408, &end # # 0 AMB 15-2:560 62 LEU HN 6.00 (# 560:15 Single Ambig) &rst ixpk= 560, iat= -1, 875, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 396, 397, 917, 918, 917, 918, &end # # 62 LEU HB2 62 LEU HN 5.00 (# 561:15 Unique) &rst ixpk= 561, iat= 879, 875, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 61 THR HG21 62 LEU HN 5.00 (# 563:15 Unique) &rst ixpk= 563, iat= -1, 875, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 867, 868, 869, &end # # 0 AMB 15-2:564 62 LEU HN 5.00 (# 564:15 Single Ambig) &rst ixpk= 564, iat= -1, 875, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 884, 885, 886, 888, 889, 890, &end # # 33 THR HA 35 HIS HN 6.00 (# 566:15 Unique) &rst ixpk= 566, iat= 460, 482, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 16 VAL HN 18 HIS HN 5.00 (# 567:15 Unique) &rst ixpk= 567, iat= 237, 263, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 19 GLY HN 18 HIS HN 5.00 (# 568:15 Unique) &rst ixpk= 568, iat= 280, 263, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 17 CYS HA 18 HIS HN 5.00 (# 570:15 Unique) &rst ixpk= 570, iat= 255, 263, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 18 HIS HA 18 HIS HN 3.30 (# 571:15 Unique) &rst ixpk= 571, iat= 265, 263, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 15 ASP HA 18 HIS HN 5.00 (# 572:15 Unique) &rst ixpk= 572, iat= 227, 263, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 18 HIS HB- 18 HIS HN 3.30 (# 573:15 Unique) &rst ixpk= 573, iat= -1, 263, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 267, 268, &end # # 0 AMB 15-2:574 18 HIS HN 6.00 (# 574:15 Single Ambig) &rst ixpk= 574, iat= -1, 263, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 257, 230, &end # # 0 AMB 15-2:575 18 HIS HN 5.00 (# 575:15 Single Ambig) &rst ixpk= 575, iat= -1, 263, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 219, 207, 208, &end # # 0 AMB 15-2:576 18 HIS HN 6.00 (# 576:15 Single Ambig) &rst ixpk= 576, iat= -1, 263, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 241, 344, 345, &end # # 0 AMB 15-2:577 18 HIS HN 5.00 (# 577:15 Single Ambig) &rst ixpk= 577, iat= -1, 263, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 247, 248, 249, 243, 244, 245, &end # # 69 LYS HN 71 HIS HN 6.00 (# 578:15 Unique) &rst ixpk= 578, iat= 985,1017, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 70 CYS HA 71 HIS HN 5.00 (# 581:15 Unique) &rst ixpk= 581, iat=1009,1017, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 71 HIS HA 71 HIS HN 2.70 (# 582:15 Unique) &rst ixpk= 582, iat=1019,1017, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 0 AMB 15-2:583 71 HIS HN 3.30 (# 583:15 Single Ambig) &rst ixpk= 583, iat= -1,1017, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1=1021,1022,1045,1046, &end # # 0 AMB 15-2:584 71 HIS HN 5.00 (# 584:15 Single Ambig) &rst ixpk= 584, iat= -1,1017, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 954, 955, 990, &end # # 52 THR HA 52 THR HN 5.00 (# 590:15 Unique) &rst ixpk= 590, iat= 743, 741, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 52 THR HB 52 THR HN 3.30 (# 591:15 Unique) &rst ixpk= 591, iat= 745, 741, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 51 GLN HG1 52 THR HN 5.00 (# 592:15 Unique) &rst ixpk= 592, iat= -1, 741, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 731, 732, &end # # 0 AMB 15-2:593 49 VAL HN 5.00 (# 593:15 Single Ambig) &rst ixpk= 593, iat= -1, 691, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 597, 598, 578, 579, &end # # 52 THR HG21 52 THR HN 5.00 (# 594:15 Unique) &rst ixpk= 594, iat= -1, 741, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 747, 748, 749, &end # # 0 AMB 15-2:597 49 VAL HN 5.00 (# 597:15 Single Ambig) &rst ixpk= 597, iat= -1, 691, r1= 1.30, r2= 1.80, r3= 6.92, r4= 7.42, igr1= 621, 578, 579, 714, 715, 711, 712, &end # # 42 MET HN 49 VAL HN 5.00 (# 598:15 Unique) &rst ixpk= 598, iat= 574, 691, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 49 VAL HA 49 VAL HN 5.00 (# 599:15 Unique) &rst ixpk= 599, iat= 693, 691, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 48 ALA HB1 49 VAL HN 5.00 (# 600:15 Unique) &rst ixpk= 600, iat= -1, 691, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 685, 686, 687, &end # # 49 VAL MG2 49 VAL HN 5.00 (# 601:15 Unique) &rst ixpk= 601, iat= -1, 691, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 701, 702, 703, &end # # 65 ASP HA 65 ASP HN 5.00 (# 603:15 Unique) &rst ixpk= 603, iat= 937, 935, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 65 ASP HB2 65 ASP HN 5.00 (# 605:15 Unique) &rst ixpk= 605, iat= 939, 935, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 65 ASP HB3 65 ASP HN 5.00 (# 606:15 Unique) &rst ixpk= 606, iat= 940, 935, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:607 65 ASP HN 6.00 (# 607:15 Single Ambig) &rst ixpk= 607, iat= -1, 935, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 309, 310, 311, 364, 365, 366, &end # # 63 ILE HG21 65 ASP HN 5.00 (# 608:15 Unique) &rst ixpk= 608, iat= -1, 935, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 900, 901, 902, &end # # 74 GLY HN 73 HIS HN 5.00 (# 609:15 Unique) &rst ixpk= 609, iat=1058,1041, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 73 HIS HD2 73 HIS HN 5.00 (# 613:15 Unique) &rst ixpk= 613, iat=1054,1041, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 75 ARG HN 73 HIS HN 5.00 (# 614:15 Unique) &rst ixpk= 614, iat=1065,1041, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 72 GLY HA1 73 HIS HN 5.00 (# 615:15 Unique) &rst ixpk= 615, iat= -1,1041, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1036,1037, &end # # 73 HIS HA 73 HIS HN 5.00 (# 616:15 Unique) &rst ixpk= 616, iat=1043,1041, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:617 73 HIS HN 2.70 (# 617:15 Single Ambig) &rst ixpk= 617, iat= -1,1041, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90, igr1= 300, 301,1045,1046, &end # # 70 CYS HB3 73 HIS HN 5.00 (# 618:15 Unique) &rst ixpk= 618, iat=1012,1041, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:631 47 PHE HN 5.00 (# 631:15 Single Ambig) &rst ixpk= 631, iat= -1, 661, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 669, 677, 671, 675, &end # # 46 PHE HA 47 PHE HN 5.00 (# 633:15 Unique) &rst ixpk= 633, iat= 643, 661, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 47 PHE HB3 47 PHE HN 5.00 (# 634:15 Unique) &rst ixpk= 634, iat= 666, 661, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 47 PHE HB2 47 PHE HN 5.00 (# 635:15 Unique) &rst ixpk= 635, iat= 665, 661, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 46 PHE HB- 47 PHE HN 6.00 (# 636:15 Unique) &rst ixpk= 636, iat= -1, 661, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 645, 646, &end # # 55 HIS HN 57 GLN HN 5.00 (# 637:15 Unique) &rst ixpk= 637, iat= 779, 806, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 54 PRO HA 57 GLN HN 5.00 (# 641:15 Unique) &rst ixpk= 641, iat= 775, 806, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 57 GLN HA 57 GLN HN 3.30 (# 642:15 Unique) &rst ixpk= 642, iat= 808, 806, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 0 AMB 15-2:643 57 GLN HN 5.00 (# 643:15 Single Ambig) &rst ixpk= 643, iat= -1, 806, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1= 813, 814, 813, 814, 810, &end # # 0 AMB 15-2:644 57 GLN HN 6.00 (# 644:15 Single Ambig) &rst ixpk= 644, iat= -1, 806, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 759, 834, 835, &end # # 52 THR HG21 57 GLN HN 5.00 (# 645:15 Unique) &rst ixpk= 645, iat= -1, 806, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 747, 748, 749, &end # # 56 CYS HA 57 GLN HN 5.00 (# 646:15 Unique) &rst ixpk= 646, iat= 798, 806, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 27 GLN HA 27 GLN HN 6.00 (# 651:15 Unique) &rst ixpk= 651, iat= 374, 372, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 26 THR HB 27 GLN HN 5.00 (# 652:15 Unique) &rst ixpk= 652, iat= 362, 372, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 27 GLN HG1 27 GLN HN 5.00 (# 653:15 Unique) &rst ixpk= 653, iat= -1, 372, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 379, 380, &end # # 21 GLY HN 20 SER HN 5.00 (# 665:15 Unique) &rst ixpk= 665, iat= 298, 287, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 20 SER HG 20 SER HN 6.00 (# 669:15 Unique) &rst ixpk= 669, iat= 294, 287, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 18 HIS HA 20 SER HN 5.00 (# 670:15 Unique) &rst ixpk= 670, iat= 265, 287, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 20 SER HA 20 SER HN 5.00 (# 671:15 Unique) &rst ixpk= 671, iat= 289, 287, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:672 20 SER HN 5.00 (# 672:15 Single Ambig) &rst ixpk= 672, iat= -1, 287, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 291, 300, 301, &end # # 17 CYS HB3 20 SER HN 5.00 (# 673:15 Unique) &rst ixpk= 673, iat= 258, 287, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 18 HIS HB- 20 SER HN 5.00 (# 674:15 Unique) &rst ixpk= 674, iat= -1, 287, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 267, 268, &end # # 17 CYS HB2 20 SER HN 6.00 (# 675:15 Unique) &rst ixpk= 675, iat= 257, 287, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 15-2:676 20 SER HN 6.00 (# 676:15 Single Ambig) &rst ixpk= 676, iat= -1, 287, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 207, 208, 965, &end # # 33 THR HN 34 CYS HN 5.00 (# 677:15 Unique) &rst ixpk= 677, iat= 458, 472, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 34 CYS HA 34 CYS HN 5.00 (# 679:15 Unique) &rst ixpk= 679, iat= 474, 472, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:680 34 CYS HN 5.00 (# 680:15 Single Ambig) &rst ixpk= 680, iat= -1, 472, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 454, 484, &end # # 33 THR HB 34 CYS HN 3.30 (# 681:15 Unique) &rst ixpk= 681, iat= 462, 472, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 33 THR HA 34 CYS HN 5.00 (# 682:15 Unique) &rst ixpk= 682, iat= 460, 472, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:683 34 CYS HN 6.00 (# 683:15 Single Ambig) &rst ixpk= 683, iat= -1, 472, r1= 1.30, r2= 1.80, r3= 7.85, r4= 8.35, igr1= 445, 446, 766, 767, 424, &end # # 34 CYS HB3 34 CYS HN 5.00 (# 684:15 Unique) &rst ixpk= 684, iat= 477, 472, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:685 34 CYS HN 5.00 (# 685:15 Single Ambig) &rst ixpk= 685, iat= -1, 472, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 439, 760, &end # # 34 CYS HB2 34 CYS HN 5.00 (# 686:15 Unique) &rst ixpk= 686, iat= 476, 472, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 31 CYS HB2 34 CYS HN 5.00 (# 687:15 Unique) &rst ixpk= 687, iat= 438, 472, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 33 THR HG21 34 CYS HN 5.00 (# 688:15 Unique) &rst ixpk= 688, iat= -1, 472, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 464, 465, 466, &end # # 40 VAL MG1 34 CYS HN 6.00 (# 689:15 Unique) &rst ixpk= 689, iat= -1, 472, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 547, 548, 549, &end # # 38 GLY HN 37 SER HN 5.00 (# 702:15 Unique) &rst ixpk= 702, iat= 517, 506, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 36 GLY HN 37 SER HN 5.00 (# 703:15 Unique) &rst ixpk= 703, iat= 499, 506, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 36 GLY HA1 37 SER HN 5.00 (# 708:15 Unique) &rst ixpk= 708, iat= -1, 506, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 501, 502, &end # # 0 AMB 15-2:709 37 SER HN 5.00 (# 709:15 Single Ambig) &rst ixpk= 709, iat= -1, 506, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 508, 484, &end # # 37 SER HB1 37 SER HN 3.30 (# 710:15 Unique) &rst ixpk= 710, iat= -1, 506, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 510, 511, &end # # 35 HIS HB2 37 SER HN 5.00 (# 711:15 Unique) &rst ixpk= 711, iat= 486, 506, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 30 THR HG21 37 SER HN 6.00 (# 712:15 Unique) &rst ixpk= 712, iat= -1, 506, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 426, 427, 428, &end # # 74 GLY HN 75 ARG HN 5.00 (# 713:15 Unique) &rst ixpk= 713, iat=1058,1065, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 76 VAL HN 75 ARG HN 5.00 (# 714:15 Unique) &rst ixpk= 714, iat=1089,1065, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 73 HIS HN 75 ARG HN 6.00 (# 715:15 Unique) &rst ixpk= 715, iat=1041,1065, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 75 ARG HA 75 ARG HN 5.00 (# 717:15 Unique) &rst ixpk= 717, iat=1067,1065, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:718 75 ARG HN 6.00 (# 718:15 Single Ambig) &rst ixpk= 718, iat= -1,1065, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1=1009,1036,1037, &end # # 0 AMB 15-2:719 75 ARG HN 5.00 (# 719:15 Single Ambig) &rst ixpk= 719, iat= -1,1065, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1043, 282, 283, &end # # 0 AMB 15-2:720 75 ARG HN 5.00 (# 720:15 Single Ambig) &rst ixpk= 720, iat= -1,1065, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1060,1061, 300, 301, &end # # 0 AMB 15-2:721 75 ARG HN 5.00 (# 721:15 Single Ambig) &rst ixpk= 721, iat= -1,1065, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1045,1046, &end # # 70 CYS HB3 75 ARG HN 5.00 (# 722:15 Unique) &rst ixpk= 722, iat=1012,1065, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:723 75 ARG HN 5.00 (# 723:15 Single Ambig) &rst ixpk= 723, iat= -1,1065, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 220,1075,1076, &end # # 70 CYS HB2 75 ARG HN 5.00 (# 724:15 Unique) &rst ixpk= 724, iat=1011,1065, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 14 CYS HB2 75 ARG HN 6.00 (# 725:15 Unique) &rst ixpk= 725, iat= 219,1065, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 75 ARG HB2 75 ARG HN 5.00 (# 726:15 Unique) &rst ixpk= 726, iat=1069,1065, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 75 ARG HG2 75 ARG HN 5.00 (# 727:15 Unique) &rst ixpk= 727, iat= -1,1065, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1072,1073, &end # # 0 AMB 15-2:728 75 ARG HN 5.00 (# 728:15 Single Ambig) &rst ixpk= 728, iat= -1,1065, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1070,1072,1073, &end # # 76 VAL MGX 75 ARG HN 5.00 (# 729:15 Unique) &rst ixpk= 729, iat= -1,1065, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1095,1096,1097,1099,1100,1101, &end # # 77 GLU HN 76 VAL HN 6.00 (# 735:15 Unique) &rst ixpk= 735, iat=1105,1089, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 14 CYS HN 76 VAL HN 6.00 (# 736:15 Unique) &rst ixpk= 736, iat= 215,1089, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 75 ARG HN 76 VAL HN 6.00 (# 737:15 Unique) &rst ixpk= 737, iat=1065,1089, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 9 PRO HA 10 THR HN 3.30 (# 741:15 Unique) &rst ixpk= 741, iat= 148, 152, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 10 THR HA 10 THR HN 5.00 (# 742:15 Unique) &rst ixpk= 742, iat= 154, 152, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 10 THR HB 10 THR HN 5.00 (# 743:15 Unique) &rst ixpk= 743, iat= 156, 152, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:744 10 THR HN 5.00 (# 744:15 Single Ambig) &rst ixpk= 744, iat= -1, 152, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 145, 146,1112,1113, &end # # 0 AMB 15-2:745 10 THR HN 5.00 (# 745:15 Single Ambig) &rst ixpk= 745, iat= -1, 152, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1124,1125, 145, 146, &end # # 10 THR HG21 10 THR HN 5.00 (# 746:15 Unique) &rst ixpk= 746, iat= -1, 152, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 158, 159, 160, &end # # 16 VAL HN 17 CYS HN 5.00 (# 747:15 Unique) &rst ixpk= 747, iat= 237, 253, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 19 GLY HN 17 CYS HN 6.00 (# 748:15 Unique) &rst ixpk= 748, iat= 280, 253, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 17 CYS HA 17 CYS HN 5.00 (# 750:15 Unique) &rst ixpk= 750, iat= 255, 253, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 18 HIS HA 17 CYS HN 5.00 (# 751:15 Unique) &rst ixpk= 751, iat= 265, 253, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 16 VAL HA 17 CYS HN 5.00 (# 752:15 Unique) &rst ixpk= 752, iat= 239, 253, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 17 CYS HB3 17 CYS HN 5.00 (# 753:15 Unique) &rst ixpk= 753, iat= 258, 253, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 17 CYS HB2 17 CYS HN 5.00 (# 754:15 Unique) &rst ixpk= 754, iat= 257, 253, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:755 17 CYS HN 6.00 (# 755:15 Single Ambig) &rst ixpk= 755, iat= -1, 253, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 219, 341, 342, &end # # 16 VAL HB 17 CYS HN 3.30 (# 756:15 Unique) &rst ixpk= 756, iat= 241, 253, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 0 AMB 15-2:757 17 CYS HN 5.00 (# 757:15 Single Ambig) &rst ixpk= 757, iat= -1, 253, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 243, 244, 245, 247, 248, 249, &end # # 75 ARG HA 76 VAL HN 5.00 (# 769:15 Unique) &rst ixpk= 769, iat=1067,1089, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 11 LEU HA 76 VAL HN 6.00 (# 770:15 Unique) &rst ixpk= 770, iat= 168,1089, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 15-2:771 76 VAL HN 5.00 (# 771:15 Single Ambig) &rst ixpk= 771, iat= -1,1089, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1091,1107, &end # # 13 GLU HA 76 VAL HN 5.00 (# 772:15 Unique) &rst ixpk= 772, iat= 202,1089, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:773 76 VAL HN 6.00 (# 773:15 Single Ambig) &rst ixpk= 773, iat= -1,1089, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1=1075,1076, 220, &end # # 0 AMB 15-2:774 76 VAL HN 5.00 (# 774:15 Single Ambig) &rst ixpk= 774, iat= -1,1089, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1=1093, 192, 193, 207, 208, &end # # 13 GLU HB1 76 VAL HN 6.00 (# 775:15 Unique) &rst ixpk= 775, iat= -1,1089, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 204, 205, &end # # 75 ARG HB2 76 VAL HN 5.00 (# 776:15 Unique) &rst ixpk= 776, iat=1069,1089, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:777 76 VAL HN 5.00 (# 777:15 Single Ambig) &rst ixpk= 777, iat= -1,1089, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1070,1072,1073, &end # # 11 LEU HB3 76 VAL HN 6.00 (# 778:15 Unique) &rst ixpk= 778, iat= 171,1089, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 76 VAL MGY 76 VAL HN 3.30 (# 779:15 Unique) &rst ixpk= 779, iat= -1,1089, r1= 1.30, r2= 1.80, r3= 4.45, r4= 4.95, igr1=1095,1096,1097,1099,1100,1101, &end # # 34 CYS HB2 38 GLY HN 5.00 (# 785:15 Unique) &rst ixpk= 785, iat= 476, 517, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 39 GLN HN 38 GLY HN 5.00 (# 802:15 Unique) &rst ixpk= 802, iat= 524, 517, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 37 SER HN 38 GLY HN 5.00 (# 803:15 Unique) &rst ixpk= 803, iat= 506, 517, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:804 38 GLY HN 6.00 (# 804:15 Single Ambig) &rst ixpk= 804, iat= -1, 517, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 482, 472, 830, &end # # 0 AMB 15-2:806 38 GLY HN 5.00 (# 806:15 Single Ambig) &rst ixpk= 806, iat= -1, 517, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 508, 484, &end # # 60 GLY HA1 38 GLY HN 3.30 (# 807:15 Unique) &rst ixpk= 807, iat= -1, 517, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 856, 857, &end # # 38 GLY HA2 38 GLY HN 3.30 (# 808:15 Unique) &rst ixpk= 808, iat= -1, 517, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 519, 520, &end # # 0 AMB 15-2:809 38 GLY HN 6.00 (# 809:15 Single Ambig) &rst ixpk= 809, iat= -1, 517, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 759, 531, 532, &end # # 55 HIS HN 56 CYS HN 3.30 (# 811:15 Unique) &rst ixpk= 811, iat= 779, 796, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 56 CYS HA 56 CYS HN 5.00 (# 815:15 Unique) &rst ixpk= 815, iat= 798, 796, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 55 HIS HA 56 CYS HN 5.00 (# 816:15 Unique) &rst ixpk= 816, iat= 781, 796, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:817 56 CYS HN 5.00 (# 817:15 Single Ambig) &rst ixpk= 817, iat= -1, 796, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 808, 519, 520, &end # # 0 AMB 15-2:818 56 CYS HN 5.00 (# 818:15 Single Ambig) &rst ixpk= 818, iat= -1, 796, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 783, 784, 800, &end # # 53 CYS HB1 56 CYS HN 6.00 (# 819:15 Unique) &rst ixpk= 819, iat= 760, 796, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 55 HIS HB2 56 CYS HN 5.00 (# 820:15 Unique) &rst ixpk= 820, iat= 783, 796, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 56 CYS HB1 56 CYS HN 5.00 (# 821:15 Unique) &rst ixpk= 821, iat= 801, 796, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:822 56 CYS HN 5.00 (# 822:15 Single Ambig) &rst ixpk= 822, iat= -1, 796, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1= 813, 814, 813, 814, 810, &end # # 53 CYS HB2 56 CYS HN 5.00 (# 823:15 Unique) &rst ixpk= 823, iat= 759, 796, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 62 LEU HD21 56 CYS HN 5.00 (# 824:15 Unique) &rst ixpk= 824, iat= -1, 796, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 888, 889, 890, &end # # 69 LYS HA 70 CYS HN 5.00 (# 835:15 Unique) &rst ixpk= 835, iat= 987,1007, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 69 LYS HB2 70 CYS HN 5.00 (# 836:15 Unique) &rst ixpk= 836, iat= 989,1007, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 69 LYS HB3 70 CYS HN 5.00 (# 837:15 Unique) &rst ixpk= 837, iat= 990,1007, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 76 VAL MGX 70 CYS HN 5.00 (# 839:15 Unique) &rst ixpk= 839, iat= -1,1007, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1095,1096,1097,1099,1100,1101, &end # # 69 LYS HN 70 CYS HN 5.00 (# 840:15 Unique) &rst ixpk= 840, iat= 985,1007, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:841 70 CYS HN 5.00 (# 841:15 Single Ambig) &rst ixpk= 841, iat= -1,1007, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1019, 957, &end # # 67 CYS HB3 70 CYS HN 5.00 (# 842:15 Unique) &rst ixpk= 842, iat= 966,1007, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 22 ALA HN 21 GLY HN 5.00 (# 860:15 Unique) &rst ixpk= 860, iat= 305, 298, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 20 SER HN 21 GLY HN 5.00 (# 861:15 Unique) &rst ixpk= 861, iat= 287, 298, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 17 CYS HA 21 GLY HN 5.00 (# 862:15 Unique) &rst ixpk= 862, iat= 255, 298, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:863 21 GLY HN 6.00 (# 863:15 Single Ambig) &rst ixpk= 863, iat= -1, 298, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 282, 283, 307, &end # # 20 SER HA 21 GLY HN 5.00 (# 864:15 Unique) &rst ixpk= 864, iat= 289, 298, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:866 21 GLY HN 3.30 (# 866:15 Single Ambig) &rst ixpk= 866, iat= -1, 298, r1= 1.30, r2= 1.80, r3= 4.32, r4= 4.82, igr1= 300, 301,1060,1061, 291, &end # # 17 CYS HB3 21 GLY HN 5.00 (# 867:15 Unique) &rst ixpk= 867, iat= 258, 298, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:868 21 GLY HN 5.00 (# 868:15 Single Ambig) &rst ixpk= 868, iat= -1, 298, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 300, 301,1045,1046, &end # # 17 CYS HB2 21 GLY HN 5.00 (# 869:15 Unique) &rst ixpk= 869, iat= 257, 298, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 22 ALA HB1 21 GLY HN 6.00 (# 870:15 Unique) &rst ixpk= 870, iat= -1, 298, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 309, 310, 311, &end # # 63 ILE HD11 21 GLY HN 6.00 (# 871:15 Unique) &rst ixpk= 871, iat= -1, 298, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 907, 908, 909, &end # # 0 AMB 15-2:872 40 VAL HN 5.00 (# 872:15 Single Ambig) &rst ixpk= 872, iat= -1, 541, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 528, 728, &end # # 70 CYS HA 70 CYS HN 5.00 (# 873:15 Unique) &rst ixpk= 873, iat=1009,1007, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 70 CYS HB3 70 CYS HN 5.00 (# 874:15 Unique) &rst ixpk= 874, iat=1012,1007, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 70 CYS HB2 70 CYS HN 6.00 (# 875:15 Unique) &rst ixpk= 875, iat=1011,1007, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 41 GLN HN 40 VAL HN 6.00 (# 892:15 Unique) &rst ixpk= 892, iat= 557, 541, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 53 CYS HN 40 VAL HN 5.00 (# 893:15 Unique) &rst ixpk= 893, iat= 755, 541, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 39 GLN HA 40 VAL HN 5.00 (# 894:15 Unique) &rst ixpk= 894, iat= 526, 541, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 40 VAL HA 40 VAL HN 5.00 (# 895:15 Unique) &rst ixpk= 895, iat= 543, 541, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:896 40 VAL HN 5.00 (# 896:15 Single Ambig) &rst ixpk= 896, iat= -1, 541, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 743, 766, 767, &end # # 0 AMB 15-2:897 40 VAL HN 5.00 (# 897:15 Single Ambig) &rst ixpk= 897, iat= -1, 541, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 531, 532, 564, 565, &end # # 0 AMB 15-2:898 40 VAL HN 3.30 (# 898:15 Single Ambig) &rst ixpk= 898, iat= -1, 541, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1= 531, 532, 759, 545, &end # # 39 GLN HB3 40 VAL HN 5.00 (# 899:15 Unique) &rst ixpk= 899, iat= 529, 541, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 40 VAL MG1 40 VAL HN 5.00 (# 900:15 Unique) &rst ixpk= 900, iat= -1, 541, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 547, 548, 549, &end # # 40 VAL MG2 40 VAL HN 5.00 (# 901:15 Unique) &rst ixpk= 901, iat= -1, 541, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 551, 552, 553, &end # # 0 AMB 15-2:917 26 THR HN 5.00 (# 917:15 Single Ambig) &rst ixpk= 917, iat= -1, 358, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 353, 354, 347, &end # # 26 THR HB 26 THR HN 5.00 (# 918:15 Unique) &rst ixpk= 918, iat= 362, 358, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 25 GLY HA2 26 THR HN 5.00 (# 919:15 Unique) &rst ixpk= 919, iat= -1, 358, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 353, 354, &end # # 26 THR HG21 26 THR HN 5.00 (# 920:15 Unique) &rst ixpk= 920, iat= -1, 358, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 364, 365, 366, &end # # 56 CYS HA 57 GLN HE22 5.00 (# 928:15 Unique) &rst ixpk= 928, iat= 798, 819, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:929 57 GLN HE22 6.00 (# 929:15 Single Ambig) &rst ixpk= 929, iat= -1, 819, r1= 1.30, r2= 1.80, r3= 7.85, r4= 8.35, igr1= 813, 814, 813, 814, 810, &end # # 68 ASN HB1 68 ASN HD21 6.00 (# 961:15 Unique) &rst ixpk= 961, iat= -1, 980, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 975, 976, &end # # 27 GLN HG1 27 GLN HE21 6.00 (# 963:15 Unique) &rst ixpk= 963, iat= -1, 384, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 379, 380, &end # # 68 ASN HB1 68 ASN HD22 6.00 (# 968:15 Unique) &rst ixpk= 968, iat= -1, 981, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 975, 976, &end # # 41 GLN HG1 41 GLN HE21 5.00 (# 1007:15 Unique) &rst ixpk= 1007, iat= -1, 569, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 564, 565, &end # # 41 GLN QB 41 GLN HE21 5.00 (# 1008:15 Unique) &rst ixpk= 1008, iat= -1, 569, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 561, 562, &end # # 48 ALA HB1 41 GLN HE21 6.00 (# 1009:15 Unique) &rst ixpk= 1009, iat= -1, 569, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 685, 686, 687, &end # # 0 AMB 15-2:1148 50 GLN HE22 5.00 (# 1148:15 Single Ambig) &rst ixpk= 1148, iat= -1, 720, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 564, 565, 731, 732, &end # # 73 HIS HN 74 GLY HN 5.00 (# 1228:15 Unique) &rst ixpk= 1228, iat=1041,1058, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 75 ARG HN 74 GLY HN 5.00 (# 1229:15 Unique) &rst ixpk= 1229, iat=1065,1058, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 73 HIS HA 74 GLY HN 5.00 (# 1230:15 Unique) &rst ixpk= 1230, iat=1043,1058, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:1231 74 GLY HN 5.00 (# 1231:15 Single Ambig) &rst ixpk= 1231, iat= -1,1058, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1060,1061, 300, 301, &end # # 70 CYS HB2 74 GLY HN 6.00 (# 1232:15 Unique) &rst ixpk= 1232, iat=1011,1058, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 15-2:1233 74 GLY HN 6.00 (# 1233:15 Single Ambig) &rst ixpk= 1233, iat= -1,1058, r1= 1.30, r2= 1.80, r3= 8.65, r4= 9.15, igr1=1095,1096,1097,1099,1100,1101, 907, 908, 909, &end # # 0 AMB 15-2:1240 51 GLN HE21 5.00 (# 1240:15 Single Ambig) &rst ixpk= 1240, iat= -1, 736, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 772, 773, 731, 732, &end # # 0 AMB 15-2:1242 0 AMB 15-1:1242 6.00 (# 1242:15 Double Ambig) &rst ixpk= 1242, iat= -1, 720, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 714, 715, &end # # 0 AMB 15-2:1243 50 GLN HE22 6.00 (# 1243:15 Single Ambig) &rst ixpk= 1243, iat= -1, 720, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 697, 698, 699, 701, 702, 703, &end # # 0 AMB 15-2:1290 74 GLY HN 5.00 (# 1290:15 Single Ambig) &rst ixpk= 1290, iat= -1,1058, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1036,1037,1009, &end # # 0 AMB 15-2:1291 74 GLY HN 5.00 (# 1291:15 Single Ambig) &rst ixpk= 1291, iat= -1,1058, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1021,1022,1021,1022, &end # # 70 CYS HB3 74 GLY HN 5.00 (# 1292:15 Unique) &rst ixpk= 1292, iat=1012,1058, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 44 GLN HG1 44 GLN HE21 5.00 (# 1294:15 Unique) &rst ixpk= 1294, iat= -1, 629, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 624, 625, &end # # 40 VAL MG1 51 GLN HE21 5.00 (# 1296:15 Unique) &rst ixpk= 1296, iat= -1, 736, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 547, 548, 549, &end # # 44 GLN HG1 44 GLN HE22 5.00 (# 1300:15 Unique) &rst ixpk= 1300, iat= -1, 630, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 624, 625, &end # # 0 AMB 15-2:1330 60 GLY HN 5.00 (# 1330:15 Single Ambig) &rst ixpk= 1330, iat= -1, 854, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 823, 434, 524, &end # # 59 ARG HN 60 GLY HN 5.00 (# 1331:15 Unique) &rst ixpk= 1331, iat= 830, 854, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 61 THR HN 60 GLY HN 5.00 (# 1332:15 Unique) &rst ixpk= 1332, iat= 861, 854, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 56 CYS HA 60 GLY HN 6.00 (# 1333:15 Unique) &rst ixpk= 1333, iat= 798, 854, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 58 GLY HA1 60 GLY HN 6.00 (# 1334:15 Unique) &rst ixpk= 1334, iat= -1, 854, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 825, 826, &end # # 60 GLY HA1 60 GLY HN 5.00 (# 1335:15 Unique) &rst ixpk= 1335, iat= -1, 854, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 856, 857, &end # # 60 GLY HA2 60 GLY HN 5.00 (# 1336:15 Unique) &rst ixpk= 1336, iat= -1, 854, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 856, 857, &end # # 56 CYS HB1 60 GLY HN 5.00 (# 1337:15 Unique) &rst ixpk= 1337, iat= 801, 854, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:1338 60 GLY HN 5.00 (# 1338:15 Single Ambig) &rst ixpk= 1338, iat= -1, 854, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 834, 835, 759, &end # # 59 ARG HG1 60 GLY HN 6.00 (# 1339:15 Unique) &rst ixpk= 1339, iat= -1, 854, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 837, 838, &end # # 59 ARG HG2 60 GLY HN 6.00 (# 1340:15 Unique) &rst ixpk= 1340, iat= -1, 854, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 837, 838, &end # # 60 GLY HN 61 THR HN 5.00 (# 1357:15 Unique) &rst ixpk= 1357, iat= 854, 861, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 31 CYS HN 61 THR HN 6.00 (# 1358:15 Unique) &rst ixpk= 1358, iat= 434, 861, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 59 ARG HN 61 THR HN 5.00 (# 1359:15 Unique) &rst ixpk= 1359, iat= 830, 861, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 61 THR HA 61 THR HN 5.00 (# 1361:15 Unique) &rst ixpk= 1361, iat= 863, 861, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 56 CYS HA 61 THR HN 6.00 (# 1362:15 Unique) &rst ixpk= 1362, iat= 798, 861, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 15-2:1363 61 THR HN 5.00 (# 1363:15 Single Ambig) &rst ixpk= 1363, iat= -1, 861, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 856, 857, 832, &end # # 0 AMB 15-2:1364 61 THR HN 5.00 (# 1364:15 Single Ambig) &rst ixpk= 1364, iat= -1, 861, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 865, 422, &end # # 0 AMB 15-2:1365 61 THR HN 3.30 (# 1365:15 Single Ambig) &rst ixpk= 1365, iat= -1, 861, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 856, 857, 800, &end # # 56 CYS HB1 61 THR HN 5.00 (# 1366:15 Unique) &rst ixpk= 1366, iat= 801, 861, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 59 ARG QB 61 THR HN 3.30 (# 1367:15 Unique) &rst ixpk= 1367, iat= -1, 861, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 834, 835, &end # # 59 ARG HG1 61 THR HN 5.00 (# 1368:15 Unique) &rst ixpk= 1368, iat= -1, 861, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 837, 838, &end # # 0 AMB 15-2:1369 61 THR HN 5.00 (# 1369:15 Single Ambig) &rst ixpk= 1369, iat= -1, 861, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 837, 838, 396, 397, &end # # 61 THR HG21 61 THR HN 5.00 (# 1370:15 Unique) &rst ixpk= 1370, iat= -1, 861, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 867, 868, 869, &end # # 38 GLY HN 36 GLY HN 6.00 (# 1401:15 Unique) &rst ixpk= 1401, iat= 517, 499, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 37 SER HN 36 GLY HN 5.00 (# 1404:15 Unique) &rst ixpk= 1404, iat= 506, 499, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:1405 36 GLY HN 5.00 (# 1405:15 Single Ambig) &rst ixpk= 1405, iat= -1, 499, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 482, 472, &end # # 36 GLY HA1 36 GLY HN 5.00 (# 1406:15 Unique) &rst ixpk= 1406, iat= -1, 499, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 501, 502, &end # # 36 GLY HA2 36 GLY HN 3.30 (# 1407:15 Unique) &rst ixpk= 1407, iat= -1, 499, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 501, 502, &end # # 35 HIS HA 36 GLY HN 5.00 (# 1408:15 Unique) &rst ixpk= 1408, iat= 484, 499, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 60 GLY HA1 36 GLY HN 5.00 (# 1409:15 Unique) &rst ixpk= 1409, iat= -1, 499, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 856, 857, &end # # 0 AMB 15-2:1410 36 GLY HN 6.00 (# 1410:15 Single Ambig) &rst ixpk= 1410, iat= -1, 499, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 422, 445, 446, &end # # 0 AMB 15-2:1411 36 GLY HN 5.00 (# 1411:15 Single Ambig) &rst ixpk= 1411, iat= -1, 499, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 486, 477, &end # # 0 AMB 15-2:1412 36 GLY HN 5.00 (# 1412:15 Single Ambig) &rst ixpk= 1412, iat= -1, 499, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 856, 857, 487, &end # # 31 CYS HB3 36 GLY HN 5.00 (# 1413:15 Unique) &rst ixpk= 1413, iat= 439, 499, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 31 CYS HB2 36 GLY HN 5.00 (# 1414:15 Unique) &rst ixpk= 1414, iat= 438, 499, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 30 THR HG21 36 GLY HN 5.00 (# 1415:15 Unique) &rst ixpk= 1415, iat= -1, 499, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 426, 427, 428, &end # # 59 ARG HN 58 GLY HN 3.30 (# 1434:15 Unique) &rst ixpk= 1434, iat= 830, 823, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 58 GLY HA1 58 GLY HN 3.30 (# 1435:15 Unique) &rst ixpk= 1435, iat= -1, 823, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 825, 826, &end # # 57 GLN HA 58 GLY HN 3.30 (# 1436:15 Unique) &rst ixpk= 1436, iat= 808, 823, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 38 GLY HA2 58 GLY HN 6.00 (# 1437:15 Unique) &rst ixpk= 1437, iat= -1, 823, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 519, 520, &end # # 0 AMB 15-2:1438 58 GLY HN 6.00 (# 1438:15 Single Ambig) &rst ixpk= 1438, iat= -1, 823, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 800, 783, 784, &end # # 53 CYS HB1 58 GLY HN 5.00 (# 1439:15 Unique) &rst ixpk= 1439, iat= 760, 823, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:1440 58 GLY HN 5.00 (# 1440:15 Single Ambig) &rst ixpk= 1440, iat= -1, 823, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1= 810, 813, 814, 813, 814, &end # # 53 CYS HB2 58 GLY HN 5.00 (# 1441:15 Unique) &rst ixpk= 1441, iat= 759, 823, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 52 THR HG21 58 GLY HN 5.00 (# 1442:15 Unique) &rst ixpk= 1442, iat= -1, 823, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 747, 748, 749, &end # # 72 GLY HA1 72 GLY HN 3.30 (# 1452:15 Unique) &rst ixpk= 1452, iat= -1,1034, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1=1036,1037, &end # # 0 AMB 15-2:1453 72 GLY HN 3.30 (# 1453:15 Single Ambig) &rst ixpk= 1453, iat= -1,1034, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1=1019, 957, &end # # 72 GLY HA2 72 GLY HN 5.00 (# 1454:15 Unique) &rst ixpk= 1454, iat= -1,1034, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1036,1037, &end # # 0 AMB 15-2:1456 72 GLY HN 5.00 (# 1456:15 Single Ambig) &rst ixpk= 1456, iat= -1,1034, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 300, 301,1021,1022,1045,1046, &end # # 67 CYS HB3 72 GLY HN 5.00 (# 1457:15 Unique) &rst ixpk= 1457, iat= 966,1034, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 67 CYS HB2 72 GLY HN 6.00 (# 1458:15 Unique) &rst ixpk= 1458, iat= 965,1034, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 15-2:1459 72 GLY HN 5.00 (# 1459:15 Single Ambig) &rst ixpk= 1459, iat= -1,1034, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 954, 955, 951, 952, &end # # 66 PRO HB2 72 GLY HN 6.00 (# 1460:15 Unique) &rst ixpk= 1460, iat= -1,1034, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 954, 955, &end # # 63 ILE HD11 72 GLY HN 6.00 (# 1461:15 Unique) &rst ixpk= 1461, iat= -1,1034, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 907, 908, 909, &end # # 21 GLY HN 19 GLY HN 6.00 (# 1463:15 Unique) &rst ixpk= 1463, iat= 298, 280, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 18 HIS HN 19 GLY HN 5.00 (# 1466:15 Unique) &rst ixpk= 1466, iat= 263, 280, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 17 CYS HA 19 GLY HN 6.00 (# 1467:15 Unique) &rst ixpk= 1467, iat= 255, 280, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 18 HIS HA 19 GLY HN 3.30 (# 1468:15 Unique) &rst ixpk= 1468, iat= 265, 280, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 0 AMB 15-2:1469 19 GLY HN 6.00 (# 1469:15 Single Ambig) &rst ixpk= 1469, iat= -1, 280, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 227, 289, &end # # 0 AMB 15-2:1470 19 GLY HN 5.00 (# 1470:15 Single Ambig) &rst ixpk= 1470, iat= -1, 280, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 217,1060,1061, 291, 300, 301, &end # # 0 AMB 15-2:1471 19 GLY HN 5.00 (# 1471:15 Single Ambig) &rst ixpk= 1471, iat= -1, 280, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 267, 268,1060,1061, &end # # 14 CYS HB3 19 GLY HN 5.00 (# 1472:15 Unique) &rst ixpk= 1472, iat= 220, 280, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 15-2:1473 19 GLY HN 5.00 (# 1473:15 Single Ambig) &rst ixpk= 1473, iat= -1, 280, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 219, 207, 208, &end # # 55 HIS HN 55 HIS HB1 5.00 (# 36:25 Unique) &rst ixpk= 36, iat= 779, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 783, 784, &end # # 56 CYS HN 55 HIS HB1 5.00 (# 37:25 Unique) &rst ixpk= 37, iat= 796, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 783, 784, &end # # 55 HIS HA 55 HIS HB1 5.00 (# 39:25 Unique) &rst ixpk= 39, iat= 781, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 783, 784, &end # # 33 THR HG21 55 HIS HB1 5.00 (# 42:25 Unique) &rst ixpk= 42, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 464, 465, 466, igr2= 783, 784, &end # # 33 THR HB 55 HIS HB1 5.00 (# 43:25 Unique) &rst ixpk= 43, iat= 462, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 783, 784, &end # # 55 HIS HN 55 HIS HB2 5.00 (# 44:25 Unique) &rst ixpk= 44, iat= 779, 783, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 56 CYS HN 55 HIS HB2 5.00 (# 45:25 Unique) &rst ixpk= 45, iat= 796, 783, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 55 HIS HA 55 HIS HB2 5.00 (# 46:25 Unique) &rst ixpk= 46, iat= 781, 783, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 33 THR HG21 55 HIS HB2 5.00 (# 50:25 Unique) &rst ixpk= 50, iat= -1, 783, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 464, 465, 466, &end # # 29 GLN HB1 29 GLN HG1 5.00 (# 53:25 Unique) &rst ixpk= 53, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 407, 408, igr2= 410, 411, &end # # 29 GLN HB2 29 GLN HG1 5.00 (# 54:25 Unique) &rst ixpk= 54, iat= 407, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 410, 411, &end # # 27 GLN HN 27 GLN HG1 6.00 (# 58:25 Unique) &rst ixpk= 58, iat= 372, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 379, 380, &end # # 27 GLN HA 27 GLN HG1 5.00 (# 59:25 Unique) &rst ixpk= 59, iat= 374, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 379, 380, &end # # 0 AMB 25-2:60 27 GLN HG1 5.00 (# 60:25 Single Ambig) &rst ixpk= 60, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 390, 391, 353, 354, igr2= 379, 380, &end # # 27 GLN HB2 27 GLN HG1 3.30 (# 64:25 Unique) &rst ixpk= 64, iat= 376, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr2= 379, 380, &end # # 0 AMB 25-2:65 27 GLN HG1 6.00 (# 65:25 Single Ambig) &rst ixpk= 65, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 309, 310, 311, 364, 365, 366, igr2= 379, 380, &end # # 51 GLN HA 51 GLN HG1 5.00 (# 67:25 Unique) &rst ixpk= 67, iat= 726, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 731, 732, &end # # 50 GLN HG2 51 GLN HG1 5.00 (# 69:25 Unique) &rst ixpk= 69, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 714, 715, igr2= 731, 732, &end # # 39 GLN HB3 39 GLN HG1 5.00 (# 75:25 Unique) &rst ixpk= 75, iat= 529, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 531, 532, &end # # 39 GLN HB3 39 GLN HG2 5.00 (# 80:25 Unique) &rst ixpk= 80, iat= 529, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 531, 532, &end # # 0 AMB 25-2:85 39 GLN HB3 5.00 (# 85:25 Single Ambig) &rst ixpk= 85, iat= -1, 529, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 531, 532, 564, 565, &end # # 39 GLN HG2 39 GLN HB3 5.00 (# 88:25 Unique) &rst ixpk= 88, iat= -1, 529, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 531, 532, &end # # 26 THR HA 27 GLN HG1 5.00 (# 228:25 Unique) &rst ixpk= 228, iat= 360, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 379, 380, &end # # 49 VAL MG1 50 GLN HG1 5.00 (# 229:25 Unique) &rst ixpk= 229, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 697, 698, 699, igr2= 714, 715, &end # # 0 AMB 25-2:230 50 GLN HG1 5.00 (# 230:25 Single Ambig) &rst ixpk= 230, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 724, 541, igr2= 714, 715, &end # # 50 GLN HN 50 GLN HG1 5.00 (# 231:25 Unique) &rst ixpk= 231, iat= 707, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 714, 715, &end # # 0 AMB 25-2:232 50 GLN HG1 5.00 (# 232:25 Single Ambig) &rst ixpk= 232, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 559, 683, 726, igr2= 714, 715, &end # # 12 GLU HN 12 GLU HB1 5.00 (# 236:25 Unique) &rst ixpk= 236, iat= 185, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 189, 190, &end # # 0 AMB 25-2:238 50 GLN HG2 5.00 (# 238:25 Single Ambig) &rst ixpk= 238, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 724, 541, igr2= 714, 715, &end # # 0 AMB 25-2:239 50 GLN HG2 5.00 (# 239:25 Single Ambig) &rst ixpk= 239, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 559, 683, 726, igr2= 714, 715, &end # # 50 GLN HN 50 GLN HG2 5.00 (# 240:25 Unique) &rst ixpk= 240, iat= 707, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 714, 715, &end # # 40 VAL MG2 50 GLN HG2 5.00 (# 241:25 Unique) &rst ixpk= 241, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 551, 552, 553, igr2= 714, 715, &end # # 4 LYS HA 4 LYS QB 5.00 (# 243:25 Unique) &rst ixpk= 243, iat= 41, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 43, 44, &end # # 13 GLU HN 12 GLU HB1 5.00 (# 345:25 Unique) &rst ixpk= 345, iat= 200, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 189, 190, &end # # 12 GLU HA 12 GLU HB1 3.30 (# 348:25 Unique) &rst ixpk= 348, iat= 187, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr2= 189, 190, &end # # 12 GLU HA 12 GLU HB2 3.30 (# 349:25 Unique) &rst ixpk= 349, iat= 187, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr2= 189, 190, &end # # 12 GLU HN 12 GLU HB2 5.00 (# 350:25 Unique) &rst ixpk= 350, iat= 185, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 189, 190, &end # # 0 AMB 25-2:351 0 AMB 25-1:351 2.70 (# 351:25 Double Ambig) &rst ixpk= 351, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90, igr1= 192, 193, igr2= 189, 190, &end # # 76 VAL MGY 12 GLU HB2 5.00 (# 353:25 Unique) &rst ixpk= 353, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1095,1096,1097,1099,1100,1101, igr2= 189, 190, &end # # 4 LYS HG1 4 LYS QB 2.70 (# 354:25 Unique) &rst ixpk= 354, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90, igr1= 46, 47, igr2= 43, 44, &end # # 64 LYS HG1 64 LYS HB- 3.30 (# 453:25 Unique) &rst ixpk= 453, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1= 920, 921, igr2= 917, 918, &end # # 0 AMB 25-2:454 23 LYS QB 5.00 (# 454:25 Single Ambig) &rst ixpk= 454, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 315, 358, igr2= 319, 320, &end # # 0 AMB 25-2:456 23 LYS QB 5.00 (# 456:25 Single Ambig) &rst ixpk= 456, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 957, 307, igr2= 319, 320, &end # # 23 LYS HA 23 LYS QB 5.00 (# 457:25 Unique) &rst ixpk= 457, iat= 317, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 319, 320, &end # # 0 AMB 25-2:458 23 LYS QB 5.00 (# 458:25 Single Ambig) &rst ixpk= 458, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 338, 339, 963, igr2= 319, 320, &end # # 24 PRO HD2 23 LYS QB 5.00 (# 459:25 Unique) &rst ixpk= 459, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 338, 339, igr2= 319, 320, &end # # 23 LYS HE1 23 LYS QB 5.00 (# 460:25 Unique) &rst ixpk= 460, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 328, 329, igr2= 319, 320, &end # # 65 ASP HB2 23 LYS QB 5.00 (# 461:25 Unique) &rst ixpk= 461, iat= 939, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 319, 320, &end # # 0 AMB 25-2:465 23 LYS QB 5.00 (# 465:25 Single Ambig) &rst ixpk= 465, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 364, 365, 366, 309, 310, 311, igr2= 319, 320, &end # # 10 THR HN 9 PRO HB1 6.00 (# 539:25 Unique) &rst ixpk= 539, iat= 152, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 145, 146, &end # # 28 PRO HD1 28 PRO HB1 5.00 (# 543:25 Unique) &rst ixpk= 543, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 390, 391, igr2= 396, 397, &end # # 69 LYS HN 69 LYS HB2 5.00 (# 544:25 Unique) &rst ixpk= 544, iat= 985, 989, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 9 PRO HA 9 PRO HB2 3.30 (# 546:25 Unique) &rst ixpk= 546, iat= 148, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr2= 145, 146, &end # # 0 AMB 25-2:550 0 AMB 25-1:550 5.00 (# 550:25 Double Ambig) &rst ixpk= 550, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.09, r4= 9.59, igr1= 179, 180, 181, 884, 885, 886, 888, 889, 890, igr2= 145, 146, 917, 918, &end # # 0 AMB 25-2:551 0 AMB 25-1:551 5.00 (# 551:25 Double Ambig) &rst ixpk= 551, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1= 913, 61, 39, 152, igr2= 917, 918, 43, 44, 145, 146, &end # # 0 AMB 25-2:553 0 AMB 25-1:553 2.70 (# 553:25 Double Ambig) &rst ixpk= 553, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.64, r4= 4.14, igr1= 987, 915, igr2= 989, 917, 918, &end # # 9 PRO HD1 9 PRO HB2 3.30 (# 554:25 Unique) &rst ixpk= 554, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1= 139, 140, igr2= 145, 146, &end # # 0 AMB 25-2:555 0 AMB 25-1:555 3.30 (# 555:25 Double Ambig) &rst ixpk= 555, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.24, r4= 5.74, igr1= 390, 391, 139, 140, igr2= 396, 397, 145, 146, &end # # 65 ASP HN 64 LYS HB+ 5.00 (# 556:25 Unique) &rst ixpk= 556, iat= 935, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 917, 918, &end # # 63 ILE HD11 28 PRO HB2 5.00 (# 557:25 Unique) &rst ixpk= 557, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 907, 908, 909, igr2= 396, 397, &end # # 0 AMB 25-2:558 0 AMB 25-1:558 5.00 (# 558:25 Double Ambig) &rst ixpk= 558, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 403, 894, igr2= 396, 397, 917, 918, 917, 918, &end # # 0 AMB 25-2:559 69 LYS HB3 5.00 (# 559:25 Single Ambig) &rst ixpk= 559, iat= -1, 990, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 243, 244, 245, 247, 248, 249, &end # # 69 LYS HN 69 LYS HB3 5.00 (# 560:25 Unique) &rst ixpk= 560, iat= 985, 990, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 69 LYS HA 69 LYS HB3 5.00 (# 562:25 Unique) &rst ixpk= 562, iat= 987, 990, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 9 PRO HA 9 PRO HB1 3.30 (# 637:25 Unique) &rst ixpk= 637, iat= 148, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr2= 145, 146, &end # # 9 PRO HD2 9 PRO HB1 5.00 (# 638:25 Unique) &rst ixpk= 638, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 139, 140, igr2= 145, 146, &end # # 0 AMB 25-2:639 28 PRO HB1 5.00 (# 639:25 Single Ambig) &rst ixpk= 639, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 403, 894, igr2= 396, 397, &end # # 28 PRO HA 28 PRO HB1 5.00 (# 640:25 Unique) &rst ixpk= 640, iat= 399, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 396, 397, &end # # 61 THR HB 28 PRO HB1 5.00 (# 641:25 Unique) &rst ixpk= 641, iat= 865, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 396, 397, &end # # 61 THR HG21 28 PRO HB1 5.00 (# 643:25 Unique) &rst ixpk= 643, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 867, 868, 869, igr2= 396, 397, &end # # 63 ILE HD11 28 PRO HB1 5.00 (# 644:25 Unique) &rst ixpk= 644, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 907, 908, 909, igr2= 396, 397, &end # # 17 CYS HN 16 VAL HB 3.30 (# 647:25 Unique) &rst ixpk= 647, iat= 253, 241, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 0 AMB 25-2:648 16 VAL HB 2.70 (# 648:25 Single Ambig) &rst ixpk= 648, iat= -1, 241, r1= 1.30, r2= 1.80, r3= 3.64, r4= 4.14, igr1= 243, 244, 245, 247, 248, 249, &end # # 0 AMB 25-2:650 0 AMB 25-1:650 2.70 (# 650:25 Double Ambig) &rst ixpk= 650, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90, igr1= 393, 394, igr2= 396, 397, &end # # 61 THR HG21 28 PRO HB2 5.00 (# 651:25 Unique) &rst ixpk= 651, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 867, 868, 869, igr2= 396, 397, &end # # 38 GLY HN 34 CYS HB3 6.00 (# 712:25 Unique) &rst ixpk= 712, iat= 517, 477, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 39 GLN HN 34 CYS HB3 5.00 (# 713:25 Unique) &rst ixpk= 713, iat= 524, 477, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 34 CYS HA 34 CYS HB3 3.30 (# 714:25 Unique) &rst ixpk= 714, iat= 474, 477, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 53 CYS HB2 34 CYS HB3 6.00 (# 717:25 Unique) &rst ixpk= 717, iat= 759, 477, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 40 VAL MG1 34 CYS HB3 5.00 (# 718:25 Unique) &rst ixpk= 718, iat= -1, 477, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 547, 548, 549, &end # # 39 GLN HN 34 CYS HB2 5.00 (# 720:25 Unique) &rst ixpk= 720, iat= 524, 476, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 25-2:722 0 AMB 25-1:722 5.00 (# 722:25 Double Ambig) &rst ixpk= 722, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 759, 219, igr2= 476,1011, &end # # 0 AMB 25-2:723 0 AMB 25-1:723 5.00 (# 723:25 Double Ambig) &rst ixpk= 723, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 472,1041, 482, igr2= 476,1011, &end # # 0 AMB 25-2:724 0 AMB 25-1:724 3.30 (# 724:25 Double Ambig) &rst ixpk= 724, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.34, r4= 5.84, igr1= 547, 548, 549,1095,1096,1097,1099,1100,1101, igr2= 476,1011, &end # # 0 AMB 25-2:726 0 AMB 25-1:726 3.30 (# 726:25 Double Ambig) &rst ixpk= 726, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.24, r4= 5.74, igr1= 445, 446, 766, 767, igr2= 451, 452, 772, 773, &end # # 32 PRO HA 32 PRO HB2 3.30 (# 728:25 Unique) &rst ixpk= 728, iat= 454, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr2= 451, 452, &end # # 16 VAL HN 16 VAL HB 3.30 (# 732:25 Unique) &rst ixpk= 732, iat= 237, 241, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 0 AMB 25-2:733 16 VAL HB 3.30 (# 733:25 Single Ambig) &rst ixpk= 733, iat= -1, 241, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 239, 338, 339, &end # # 22 ALA HN 17 CYS HB3 5.00 (# 815:25 Unique) &rst ixpk= 815, iat= 305, 258, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 17 CYS HA 17 CYS HB3 5.00 (# 816:25 Unique) &rst ixpk= 816, iat= 255, 258, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 74 GLY HN 0 AMB 25-1:820 5.00 (# 820:25 Single Ambig) &rst ixpk= 820, iat=1058, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1045,1046, &end # # 0 AMB 25-2:821 0 AMB 25-1:821 3.30 (# 821:25 Double Ambig) &rst ixpk= 821, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.45, r4= 4.95, igr1=1041, 830, igr2=1045,1046, 800, &end # # 73 HIS HD2 0 AMB 25-1:822 5.00 (# 822:25 Single Ambig) &rst ixpk= 822, iat=1054, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1045,1046, &end # # 75 ARG HN 0 AMB 25-1:823 5.00 (# 823:25 Single Ambig) &rst ixpk= 823, iat=1065, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1045,1046, &end # # 0 AMB 25-2:824 0 AMB 25-1:824 5.00 (# 824:25 Double Ambig) &rst ixpk= 824, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1043, 877, igr2=1045,1046, &end # # 70 CYS HA 70 CYS HB3 5.00 (# 829:25 Unique) &rst ixpk= 829, iat=1009,1012, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 76 VAL MGX 70 CYS HB3 5.00 (# 832:25 Unique) &rst ixpk= 832, iat= -1,1012, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1095,1096,1097,1099,1100,1101, &end # # 53 CYS HN 53 CYS HB1 5.00 (# 835:25 Unique) &rst ixpk= 835, iat= 755, 760, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 53 CYS HA 53 CYS HB1 5.00 (# 836:25 Unique) &rst ixpk= 836, iat= 757, 760, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 17 CYS HN 17 CYS HB2 5.00 (# 837:25 Unique) &rst ixpk= 837, iat= 253, 257, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 17 CYS HA 17 CYS HB2 3.30 (# 838:25 Unique) &rst ixpk= 838, iat= 255, 257, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 22 ALA HN 17 CYS HB2 5.00 (# 839:25 Unique) &rst ixpk= 839, iat= 305, 257, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 62 LEU HD21 56 CYS HB1 5.00 (# 848:25 Unique) &rst ixpk= 848, iat= -1, 801, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 888, 889, 890, &end # # 34 CYS HA 34 CYS HB2 3.30 (# 850:25 Unique) &rst ixpk= 850, iat= 474, 476, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 38 GLY HN 34 CYS HB2 5.00 (# 851:25 Unique) &rst ixpk= 851, iat= 517, 476, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 70 CYS HA 70 CYS HB2 5.00 (# 853:25 Unique) &rst ixpk= 853, iat=1009,1011, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 25-2:854 0 AMB 25-1:854 6.00 (# 854:25 Double Ambig) &rst ixpk= 854, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1=1045,1046, 300, 301, 856, 857, igr2=1011, 476, &end # # 49 VAL MG2 42 MET HG1 5.00 (# 857:25 Unique) &rst ixpk= 857, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 701, 702, 703, igr2= 581, 582, &end # # 42 MET HN 42 MET HG1 5.00 (# 858:25 Unique) &rst ixpk= 858, iat= 574, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 581, 582, &end # # 42 MET HA 42 MET HG1 5.00 (# 859:25 Unique) &rst ixpk= 859, iat= 576, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 581, 582, &end # # 0 AMB 25-2:862 0 AMB 25-1:862 5.00 (# 862:25 Double Ambig) &rst ixpk= 862, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.24, r4= 8.74, igr1= 578, 579, 587, 588, 589, igr2= 581, 582, 581, 582, &end # # 0 AMB 25-2:863 0 AMB 25-1:863 3.30 (# 863:25 Double Ambig) &rst ixpk= 863, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.67, r4= 5.17, igr1= 578, 579, igr2= 581, 582, 581, 582, &end # # 40 VAL MG2 0 AMB 25-1:864 5.00 (# 864:25 Single Ambig) &rst ixpk= 864, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 551, 552, 553, igr2= 581, 582, 581, 582, &end # # 42 MET HN 42 MET HG2 5.00 (# 865:25 Unique) &rst ixpk= 865, iat= 574, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 581, 582, &end # # 0 AMB 25-2:868 42 MET HG2 3.30 (# 868:25 Single Ambig) &rst ixpk= 868, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.84, r4= 5.34, igr1= 578, 579, 587, 588, 589, igr2= 581, 582, &end # # 0 AMB 25-2:869 0 AMB 25-1:869 5.00 (# 869:25 Double Ambig) &rst ixpk= 869, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1= 243, 244, 245, 701, 702, 703, igr2= 344, 345, 581, 582, &end # # 54 PRO HA 54 PRO HB1 3.30 (# 870:25 Unique) &rst ixpk= 870, iat= 775, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr2= 772, 773, &end # # 0 AMB 25-2:871 0 AMB 25-1:871 5.00 (# 871:25 Double Ambig) &rst ixpk= 871, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 766, 767, igr2= 772, 773, &end # # 29 GLN HN 29 GLN HB1 5.00 (# 872:25 Unique) &rst ixpk= 872, iat= 403, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 407, 408, &end # # 60 GLY HN 0 AMB 25-1:874 5.00 (# 874:25 Single Ambig) &rst ixpk= 874, iat= 854, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 834, 835, 759, &end # # 0 AMB 25-2:875 0 AMB 25-1:875 3.30 (# 875:25 Double Ambig) &rst ixpk= 875, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.45, r4= 4.95, igr1= 830, 253, igr2= 834, 835, 219, &end # # 0 AMB 25-2:876 59 ARG QB 5.00 (# 876:25 Single Ambig) &rst ixpk= 876, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 843, 861, igr2= 834, 835, &end # # 29 GLN HA 29 GLN HB1 5.00 (# 877:25 Unique) &rst ixpk= 877, iat= 405, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 407, 408, &end # # 0 AMB 25-2:878 0 AMB 25-1:878 6.00 (# 878:25 Double Ambig) &rst ixpk= 878, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.52, r4=10.02, igr1= 282, 283, 543, 877, igr2= 219, 759, 834, 835, &end # # 53 CYS HA 53 CYS HB2 5.00 (# 879:25 Unique) &rst ixpk= 879, iat= 757, 759, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 59 ARG HA 59 ARG QB 3.30 (# 880:25 Unique) &rst ixpk= 880, iat= 832, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr2= 834, 835, &end # # 0 AMB 25-2:881 0 AMB 25-1:881 3.30 (# 881:25 Double Ambig) &rst ixpk= 881, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1= 840, 841, 800, igr2= 834, 835, 759, &end # # 0 AMB 25-2:883 0 AMB 25-1:883 5.00 (# 883:25 Double Ambig) &rst ixpk= 883, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1= 917, 918, 396, 397, 769, 770, igr2= 408, 834, 835, 759, &end # # 0 AMB 25-2:885 0 AMB 25-1:885 5.00 (# 885:25 Double Ambig) &rst ixpk= 885, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 884, 885, 886, 551, 552, 553, 888, 889, 890, igr2= 408, 759, &end # # 0 AMB 25-2:886 0 AMB 25-1:886 2.70 (# 886:25 Double Ambig) &rst ixpk= 886, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90, igr1= 445, 446, igr2= 451, 452, &end # # 0 AMB 25-2:887 0 AMB 25-1:887 5.00 (# 887:25 Double Ambig) &rst ixpk= 887, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 884, 885, 886, 888, 889, 890, igr2= 451, 452, 438, &end # # 0 AMB 25-2:890 0 AMB 25-1:890 3.30 (# 890:25 Double Ambig) &rst ixpk= 890, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1= 948, 949, 424, igr2= 954, 955, 407, &end # # 29 GLN HA 29 GLN HB2 5.00 (# 894:25 Unique) &rst ixpk= 894, iat= 405, 407, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 25-2:987 0 AMB 25-1:987 6.00 (# 987:25 Double Ambig) &rst ixpk= 987, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 834, 835, 759, 219, igr2= 800,1045,1046, &end # # 62 LEU HD21 56 CYS HB2 5.00 (# 988:25 Unique) &rst ixpk= 988, iat= -1, 800, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 888, 889, 890, &end # # 0 AMB 25-2:989 0 AMB 25-1:989 3.30 (# 989:25 Double Ambig) &rst ixpk= 989, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1= 215, 434, igr2= 220, 439, &end # # 0 AMB 25-2:991 0 AMB 25-1:991 5.00 (# 991:25 Double Ambig) &rst ixpk= 991, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 482, 472, 253, 830, igr2= 439, 220, 760, &end # # 0 AMB 25-2:994 0 AMB 25-1:994 3.30 (# 994:25 Double Ambig) &rst ixpk= 994, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.34, r4= 5.84, igr1= 282, 283, 825, 826, 501, 502, igr2= 220, 760, 439, &end # # 31 CYS HA 31 CYS HB3 3.30 (# 995:25 Unique) &rst ixpk= 995, iat= 436, 439, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 0 AMB 25-2:996 0 AMB 25-1:996 5.00 (# 996:25 Double Ambig) &rst ixpk= 996, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 519, 520,1060,1061, igr2= 760, 220, &end # # 34 CYS HB2 53 CYS HB1 5.00 (# 999:25 Unique) &rst ixpk= 999, iat= 476, 760, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 25-2:1000 0 AMB 25-1:1000 5.00 (# 1000:25 Double Ambig) &rst ixpk= 1000, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 747, 748, 749, 426, 427, 428, igr2= 760, 439, &end # # 0 AMB 25-2:1001 0 AMB 25-1:1001 5.00 (# 1001:25 Double Ambig) &rst ixpk= 1001, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1095,1096,1097,1099,1100,1101, 547, 548, 549, igr2= 220, 760, &end # # 0 AMB 25-2:1002 0 AMB 25-1:1002 5.00 (# 1002:25 Double Ambig) &rst ixpk= 1002, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 551, 552, 553, 888, 889, 890, 884, 885, 886, igr2= 760, 439, &end # # 24 PRO HA 24 PRO HB1 3.30 (# 1005:25 Unique) &rst ixpk= 1005, iat= 347, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr2= 344, 345, &end # # 24 PRO HD2 24 PRO HB1 5.00 (# 1006:25 Unique) &rst ixpk= 1006, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 338, 339, igr2= 344, 345, &end # # 24 PRO HD1 24 PRO HB1 5.00 (# 1008:25 Unique) &rst ixpk= 1008, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 338, 339, igr2= 344, 345, &end # # 53 CYS HN 53 CYS HB2 5.00 (# 1009:25 Unique) &rst ixpk= 1009, iat= 755, 759, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 14 CYS HN 14 CYS HB2 3.30 (# 1012:25 Unique) &rst ixpk= 1012, iat= 215, 219, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 0 AMB 25-2:1015 0 AMB 25-1:1015 5.00 (# 1015:25 Double Ambig) &rst ixpk= 1015, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1095,1096,1097,1099,1100,1101, 547, 548, 549, igr2= 219, 759, &end # # 14 CYS HN 14 CYS HB2 3.30 (# 1016:25 Unique) &rst ixpk= 1016, iat= 215, 219, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 0 AMB 25-2:1018 0 AMB 25-1:1018 5.00 (# 1018:25 Double Ambig) &rst ixpk= 1018, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.85, r4= 8.35, igr1=1021,1022, 856, 857, 800, igr2= 954, 955, 438, &end # # 0 AMB 25-2:1019 0 AMB 25-1:1019 5.00 (# 1019:25 Double Ambig) &rst ixpk= 1019, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 948, 949, 477, igr2= 954, 955, 438, &end # # 0 AMB 25-2:1021 0 AMB 25-1:1021 3.30 (# 1021:25 Double Ambig) &rst ixpk= 1021, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.34, r4= 5.84, igr1= 900, 901, 902, 888, 889, 890, igr2= 954, 955, 438, &end # # 24 PRO HD2 0 AMB 25-1:1022 5.00 (# 1022:25 Single Ambig) &rst ixpk= 1022, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 338, 339, igr2= 344, 345, 241, &end # # 24 PRO HA 24 PRO HB2 3.30 (# 1024:25 Unique) &rst ixpk= 1024, iat= 347, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr2= 344, 345, &end # # 67 CYS HN 66 PRO HB2 5.00 (# 1025:25 Unique) &rst ixpk= 1025, iat= 961, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 954, 955, &end # # 0 AMB 25-2:1026 66 PRO HB2 5.00 (# 1026:25 Single Ambig) &rst ixpk= 1026, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1019, 957, igr2= 954, 955, &end # # 66 PRO HD1 66 PRO HB2 5.00 (# 1027:25 Unique) &rst ixpk= 1027, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 948, 949, igr2= 954, 955, &end # # 66 PRO HD2 66 PRO HB2 5.00 (# 1028:25 Unique) &rst ixpk= 1028, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 948, 949, igr2= 954, 955, &end # # 63 ILE HG21 66 PRO HB2 5.00 (# 1031:25 Unique) &rst ixpk= 1031, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 900, 901, 902, igr2= 954, 955, &end # # 0 AMB 25-2:1097 14 CYS HB3 3.30 (# 1097:25 Single Ambig) &rst ixpk= 1097, iat= -1, 220, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1= 217, 291,1060,1061, &end # # 0 AMB 25-2:1098 14 CYS HB2 3.30 (# 1098:25 Single Ambig) &rst ixpk= 1098, iat= -1, 219, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1= 217, 291,1060,1061, &end # # 76 VAL MGX 14 CYS HB2 5.00 (# 1100:25 Unique) &rst ixpk= 1100, iat= -1, 219, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1095,1096,1097,1099,1100,1101, &end # # 0 AMB 25-2:1157 67 CYS HB3 5.00 (# 1157:25 Single Ambig) &rst ixpk= 1157, iat= -1, 966, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 961, 305, &end # # 0 AMB 25-2:1160 67 CYS HB3 5.00 (# 1160:25 Single Ambig) &rst ixpk= 1160, iat= -1, 966, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 307,1019, 957, &end # # 0 AMB 25-2:1161 67 CYS HB3 5.00 (# 1161:25 Single Ambig) &rst ixpk= 1161, iat= -1, 966, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 963, 338, 339, &end # # 0 AMB 25-2:1163 67 CYS HB2 3.30 (# 1163:25 Single Ambig) &rst ixpk= 1163, iat= -1, 965, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 961, 305, &end # # 0 AMB 25-2:1164 67 CYS HB2 3.30 (# 1164:25 Single Ambig) &rst ixpk= 1164, iat= -1, 965, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 963, 338, 339, &end # # 79 SER HN 78 ARG HB+ 6.00 (# 1239:25 Unique) &rst ixpk= 1239, iat=1144, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=1124,1125, &end # # 0 AMB 25-2:1240 0 AMB 25-1:1240 6.00 (# 1240:25 Double Ambig) &rst ixpk= 1240, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 282, 283,1107, igr2= 204, 205,1124,1125, &end # # 78 ARG HA 78 ARG HB+ 3.30 (# 1241:25 Unique) &rst ixpk= 1241, iat=1122, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr2=1124,1125, &end # # 78 ARG HN 78 ARG HB- 5.00 (# 1243:25 Unique) &rst ixpk= 1243, iat=1120, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1124,1125, &end # # 78 ARG HA 78 ARG HB- 3.30 (# 1245:25 Unique) &rst ixpk= 1245, iat=1122, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr2=1124,1125, &end # # 13 GLU HN 13 GLU HB1 5.00 (# 1336:25 Unique) &rst ixpk= 1336, iat= 200, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 204, 205, &end # # 13 GLU HA 13 GLU HB1 5.00 (# 1337:25 Unique) &rst ixpk= 1337, iat= 202, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 204, 205, &end # # 13 GLU HA 13 GLU HB2 5.00 (# 1338:25 Unique) &rst ixpk= 1338, iat= 202, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 204, 205, &end # # 0 AMB 25-2:1340 0 AMB 25-1:1340 3.30 (# 1340:25 Double Ambig) &rst ixpk= 1340, iat= 200, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr2= 204, 205, &end # # 43 ARG HA 43 ARG HB+ 5.00 (# 1343:25 Unique) &rst ixpk= 1343, iat= 595, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 597, 598, &end # # 0 AMB 25-2:1344 0 AMB 25-1:1344 3.30 (# 1344:25 Double Ambig) &rst ixpk= 1344, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.24, r4= 5.74, igr1= 603, 604,1130,1131, igr2= 597, 598,1124,1125, &end # # 7 ARG HA 7 ARG QB 5.00 (# 1346:25 Unique) &rst ixpk= 1346, iat= 97, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 99, 100, &end # # 43 ARG HA 43 ARG HB- 5.00 (# 1349:25 Unique) &rst ixpk= 1349, iat= 595, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 597, 598, &end # # 78 ARG HA 78 ARG HB- 3.30 (# 1355:25 Unique) &rst ixpk= 1355, iat=1122, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr2=1124,1125, &end # # 27 GLN HA 27 GLN HB2 5.00 (# 1495:25 Unique) &rst ixpk= 1495, iat= 374, 376, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 28 PRO HD1 27 GLN HB2 5.00 (# 1496:25 Unique) &rst ixpk= 1496, iat= -1, 376, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 390, 391, &end # # 28 PRO HD1 27 GLN HB2 5.00 (# 1500:25 Unique) &rst ixpk= 1500, iat= -1, 376, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 390, 391, &end # # 27 GLN HG1 27 GLN HB2 3.30 (# 1501:25 Unique) &rst ixpk= 1501, iat= -1, 376, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 379, 380, &end # # 5 GLU HA 5 GLU HB1 5.00 (# 1551:25 Unique) &rst ixpk= 1551, iat= 63, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 65, 66, &end # # 0 AMB 25-2:1552 0 AMB 25-1:1552 3.30 (# 1552:25 Double Ambig) &rst ixpk= 1552, iat=1105, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr2=1109,1110, &end # # 77 GLU HA 77 GLU HB1 3.30 (# 1553:25 Unique) &rst ixpk= 1553, iat=1107, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr2=1109,1110, &end # # 0 AMB 25-2:1554 0 AMB 25-1:1554 5.00 (# 1554:25 Double Ambig) &rst ixpk= 1554, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1= 179, 180, 181, 551, 552, 553, igr2=1109,1110, 561, 562, &end # # 40 VAL MG2 50 GLN HB- 6.00 (# 1555:25 Unique) &rst ixpk= 1555, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 551, 552, 553, igr2= 711, 712, &end # # 27 GLN HA 27 GLN HB2 5.00 (# 1556:25 Unique) &rst ixpk= 1556, iat= 374, 376, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 42 MET HN 0 AMB 25-1:1651 5.00 (# 1651:25 Single Ambig) &rst ixpk= 1651, iat= 574, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 561, 562, &end # # 0 AMB 25-2:1652 0 AMB 25-1:1652 3.30 (# 1652:25 Double Ambig) &rst ixpk= 1652, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.67, r4= 5.17, igr1= 61, 557, igr2= 65, 66, 561, 562, &end # # 50 GLN HA 0 AMB 25-1:1653 2.70 (# 1653:25 Single Ambig) &rst ixpk= 1653, iat= 709, -1, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90, igr2= 711, 712, 561, 562, &end # # 41 GLN HA 0 AMB 25-1:1654 2.70 (# 1654:25 Single Ambig) &rst ixpk= 1654, iat= 559, -1, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90, igr2= 711, 712, 561, 562, &end # # 44 GLN HN 44 GLN HB3 3.30 (# 1656:25 Unique) &rst ixpk= 1656, iat= 617, 622, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 0 AMB 25-2:1763 0 AMB 25-1:1763 3.30 (# 1763:25 Double Ambig) &rst ixpk= 1763, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.82, r4= 6.32, igr1= 685, 686, 687, 992, 993, igr2= 561, 562, 995, 996, 711, 712, &end # # 44 GLN HA 44 GLN HB2 5.00 (# 1847:25 Unique) &rst ixpk= 1847, iat= 619, 621, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 69 LYS HE1 69 LYS HD2 3.30 (# 1852:25 Unique) &rst ixpk= 1852, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1= 998, 999, igr2= 995, 996, &end # # 0 AMB 25-2:1854 69 LYS HD2 5.00 (# 1854:25 Single Ambig) &rst ixpk= 1854, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 243, 244, 245, 247, 248, 249, igr2= 995, 996, &end # # 0 AMB 25-2:1856 69 LYS HD1 3.30 (# 1856:25 Single Ambig) &rst ixpk= 1856, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.99, r4= 5.49, igr1= 243, 244, 245, 247, 248, 249, igr2= 995, 996, &end # # 0 AMB 25-2:1923 23 LYS HD1 6.00 (# 1923:25 Single Ambig) &rst ixpk= 1923, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 315, 358, igr2= 325, 326, &end # # 23 LYS HA 23 LYS HD1 5.00 (# 1925:25 Unique) &rst ixpk= 1925, iat= 317, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 325, 326, &end # # 0 AMB 25-2:1926 23 LYS HD1 5.00 (# 1926:25 Single Ambig) &rst ixpk= 1926, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 338, 339, 963, igr2= 325, 326, &end # # 23 LYS HE1 23 LYS HD1 3.30 (# 1927:25 Unique) &rst ixpk= 1927, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1= 328, 329, igr2= 325, 326, &end # # 65 ASP HB3 23 LYS HD1 5.00 (# 1928:25 Unique) &rst ixpk= 1928, iat= 940, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 325, 326, &end # # 26 THR HG21 23 LYS HD1 5.00 (# 1931:25 Unique) &rst ixpk= 1931, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 364, 365, 366, igr2= 325, 326, &end # # 65 ASP HB2 23 LYS HD1 5.00 (# 2019:25 Unique) &rst ixpk= 2019, iat= 939, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 325, 326, &end # # 64 LYS HA 64 LYS HD1 5.00 (# 2304:25 Unique) &rst ixpk= 2304, iat= 915, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 923, 924, &end # # 64 LYS HE1 64 LYS HD1 3.30 (# 2305:25 Unique) &rst ixpk= 2305, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1= 926, 927, igr2= 923, 924, &end # # 24 PRO HD1 24 PRO HG2 5.00 (# 2491:25 Unique) &rst ixpk= 2491, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 338, 339, igr2= 341, 342, &end # # 63 ILE HD11 28 PRO HG2 5.00 (# 2556:25 Unique) &rst ixpk= 2556, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 907, 908, 909, igr2= 393, 394, &end # # 24 PRO HA 24 PRO HG1 5.00 (# 2557:25 Unique) &rst ixpk= 2557, iat= 347, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 341, 342, &end # # 23 LYS HA 24 PRO HG1 5.00 (# 2558:25 Unique) &rst ixpk= 2558, iat= 317, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 341, 342, &end # # 24 PRO HD1 24 PRO HG1 3.30 (# 2559:25 Unique) &rst ixpk= 2559, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1= 338, 339, igr2= 341, 342, &end # # 24 PRO HD2 24 PRO HG1 5.00 (# 2560:25 Unique) &rst ixpk= 2560, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 338, 339, igr2= 341, 342, &end # # 0 AMB 25-2:2564 24 PRO HG1 5.00 (# 2564:25 Single Ambig) &rst ixpk= 2564, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 243, 244, 245, 247, 248, 249, igr2= 341, 342, &end # # 24 PRO HD2 24 PRO HG2 5.00 (# 2565:25 Unique) &rst ixpk= 2565, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 338, 339, igr2= 341, 342, &end # # 24 PRO HB1 24 PRO HG2 5.00 (# 2567:25 Unique) &rst ixpk= 2567, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 344, 345, igr2= 341, 342, &end # # 0 AMB 25-2:2568 24 PRO HG2 5.00 (# 2568:25 Single Ambig) &rst ixpk= 2568, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 243, 244, 245, 247, 248, 249, igr2= 341, 342, &end # # 27 GLN HA 28 PRO HG2 5.00 (# 2629:25 Unique) &rst ixpk= 2629, iat= 374, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 393, 394, &end # # 28 PRO HA 28 PRO HG2 5.00 (# 2630:25 Unique) &rst ixpk= 2630, iat= 399, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 393, 394, &end # # 28 PRO HD1 28 PRO HG2 2.70 (# 2632:25 Unique) &rst ixpk= 2632, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90, igr1= 390, 391, igr2= 393, 394, &end # # 59 ARG HN 59 ARG HG1 5.00 (# 2637:25 Unique) &rst ixpk= 2637, iat= 830, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 837, 838, &end # # 59 ARG HA 59 ARG HG1 5.00 (# 2638:25 Unique) &rst ixpk= 2638, iat= 832, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 837, 838, &end # # 59 ARG HD1 59 ARG HG1 5.00 (# 2639:25 Unique) &rst ixpk= 2639, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 840, 841, igr2= 837, 838, &end # # 59 ARG HE 59 ARG HG1 5.00 (# 2642:25 Unique) &rst ixpk= 2642, iat= 843, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 837, 838, &end # # 28 PRO HA 28 PRO HG1 5.00 (# 2645:25 Unique) &rst ixpk= 2645, iat= 399, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 393, 394, &end # # 28 PRO HD1 28 PRO HG1 3.30 (# 2647:25 Unique) &rst ixpk= 2647, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1= 390, 391, igr2= 393, 394, &end # # 63 ILE HD11 28 PRO HG1 5.00 (# 2650:25 Unique) &rst ixpk= 2650, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 907, 908, 909, igr2= 393, 394, &end # # 59 ARG HN 59 ARG HG2 5.00 (# 2651:25 Unique) &rst ixpk= 2651, iat= 830, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 837, 838, &end # # 59 ARG HE 59 ARG HG2 5.00 (# 2652:25 Unique) &rst ixpk= 2652, iat= 843, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 837, 838, &end # # 59 ARG HA 59 ARG HG2 5.00 (# 2654:25 Unique) &rst ixpk= 2654, iat= 832, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 837, 838, &end # # 59 ARG HD1 59 ARG HG2 5.00 (# 2655:25 Unique) &rst ixpk= 2655, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 840, 841, igr2= 837, 838, &end # # 63 ILE HN 63 ILE HG11 5.00 (# 2658:25 Unique) &rst ixpk= 2658, iat= 894, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 904, 905, &end # # 0 AMB 25-2:2659 63 ILE HG11 5.00 (# 2659:25 Single Ambig) &rst ixpk= 2659, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 877, 399,1043, igr2= 904, 905, &end # # 63 ILE HD11 63 ILE HG11 2.70 (# 2660:25 Unique) &rst ixpk= 2660, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.64, r4= 4.14, igr1= 907, 908, 909, igr2= 904, 905, &end # # 63 ILE HA 63 ILE HG11 5.00 (# 2662:25 Unique) &rst ixpk= 2662, iat= 896, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 904, 905, &end # # 0 AMB 25-2:2796 9 PRO HG2 3.30 (# 2796:25 Single Ambig) &rst ixpk= 2796, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1= 148, 121, igr2= 142, 143, &end # # 9 PRO HD1 9 PRO HG2 3.30 (# 2797:25 Unique) &rst ixpk= 2797, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1= 139, 140, igr2= 142, 143, &end # # 9 PRO HD2 9 PRO HG2 3.30 (# 2798:25 Unique) &rst ixpk= 2798, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1= 139, 140, igr2= 142, 143, &end # # 0 AMB 25-2:2800 9 PRO HG1 3.30 (# 2800:25 Single Ambig) &rst ixpk= 2800, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1= 148, 121, igr2= 142, 143, &end # # 9 PRO HD1 9 PRO HG1 3.30 (# 2801:25 Unique) &rst ixpk= 2801, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1= 139, 140, igr2= 142, 143, &end # # 9 PRO HD2 9 PRO HG1 3.30 (# 2802:25 Unique) &rst ixpk= 2802, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1= 139, 140, igr2= 142, 143, &end # # 43 ARG HA 43 ARG HG1 5.00 (# 2860:25 Unique) &rst ixpk= 2860, iat= 595, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 600, 601, &end # # 0 AMB 25-2:2861 0 AMB 25-1:2861 2.70 (# 2861:25 Double Ambig) &rst ixpk= 2861, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.29, r4= 4.79, igr1= 603, 604,1130,1131, igr2= 600, 601,1127,1128, &end # # 11 LEU HN 11 LEU HG 5.00 (# 2864:25 Unique) &rst ixpk= 2864, iat= 166, 173, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 25-2:2865 0 AMB 25-1:2865 3.30 (# 2865:25 Double Ambig) &rst ixpk= 2865, iat= 168, 173, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 11 LEU HD21 11 LEU HG 3.30 (# 2866:25 Unique) &rst ixpk= 2866, iat= -1, 173, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 179, 180, 181, &end # # 43 ARG HA 43 ARG HG2 5.00 (# 2867:25 Unique) &rst ixpk= 2867, iat= 595, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 600, 601, &end # # 0 AMB 25-2:2869 0 AMB 25-1:2869 3.30 (# 2869:25 Double Ambig) &rst ixpk= 2869, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 603, 604,1130,1131, 105, 106, igr2= 600, 601,1127,1128, 102, 103, &end # # 0 AMB 25-2:2873 0 AMB 25-1:2873 6.00 (# 2873:25 Double Ambig) &rst ixpk= 2873, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1= 78, 292, igr2= 86, 87, 904, 905, &end # # 31 CYS HA 62 LEU HG 5.00 (# 2876:25 Unique) &rst ixpk= 2876, iat= 436, 882, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 32 PRO HD1 62 LEU HG 5.00 (# 2877:25 Unique) &rst ixpk= 2877, iat= -1, 882, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 445, 446, &end # # 62 LEU HD21 62 LEU HG 5.00 (# 2880:25 Unique) &rst ixpk= 2880, iat= -1, 882, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 888, 889, 890, &end # # 6 ILE HA 0 AMB 25-1:2881 5.00 (# 2881:25 Single Ambig) &rst ixpk= 2881, iat= 78, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr2= 86, 87, 129, 130, &end # # 65 ASP HA 66 PRO HG1 5.00 (# 2966:25 Unique) &rst ixpk= 2966, iat= 937, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 951, 952, &end # # 66 PRO HD2 66 PRO HG1 3.30 (# 2967:25 Unique) &rst ixpk= 2967, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1= 948, 949, igr2= 951, 952, &end # # 66 PRO HB2 66 PRO HG1 5.00 (# 2968:25 Unique) &rst ixpk= 2968, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 954, 955, igr2= 951, 952, &end # # 63 ILE HG21 66 PRO HG1 5.00 (# 2969:25 Unique) &rst ixpk= 2969, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 900, 901, 902, igr2= 951, 952, &end # # 65 ASP HA 66 PRO HG2 5.00 (# 2970:25 Unique) &rst ixpk= 2970, iat= 937, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 951, 952, &end # # 0 AMB 25-2:2971 66 PRO HG2 5.00 (# 2971:25 Single Ambig) &rst ixpk= 2971, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 957,1019, igr2= 951, 952, &end # # 66 PRO HD1 66 PRO HG2 5.00 (# 2972:25 Unique) &rst ixpk= 2972, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 948, 949, igr2= 951, 952, &end # # 66 PRO HD2 66 PRO HG2 5.00 (# 2973:25 Unique) &rst ixpk= 2973, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 948, 949, igr2= 951, 952, &end # # 66 PRO HB2 66 PRO HG2 5.00 (# 2976:25 Unique) &rst ixpk= 2976, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 954, 955, igr2= 951, 952, &end # # 63 ILE HG21 66 PRO HG2 5.00 (# 2977:25 Unique) &rst ixpk= 2977, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 900, 901, 902, igr2= 951, 952, &end # # 7 ARG HD1 7 ARG HG2 2.70 (# 2984:25 Unique) &rst ixpk= 2984, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90, igr1= 105, 106, igr2= 102, 103, &end # # 5 GLU HB1 7 ARG HG2 5.00 (# 2985:25 Unique) &rst ixpk= 2985, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 65, 66, igr2= 102, 103, &end # # 8 ILE HN 0 AMB 25-1:2986 5.00 (# 2986:25 Single Ambig) &rst ixpk= 2986, iat= 119, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr2= 129, 130, 86, 87, &end # # 0 AMB 25-2:2987 0 AMB 25-1:2987 3.30 (# 2987:25 Double Ambig) &rst ixpk= 2987, iat= 121, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr2= 129, 130, &end # # 0 AMB 25-2:2990 0 AMB 25-1:2990 3.30 (# 2990:25 Double Ambig) &rst ixpk= 2990, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.67, r4= 5.17, igr1= 123, 80, igr2= 129, 130, 86, 87, &end # # 75 ARG HA 75 ARG HG2 5.00 (# 3136:25 Unique) &rst ixpk= 3136, iat=1067, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1072,1073, &end # # 8 ILE HN 0 AMB 25-1:3137 6.00 (# 3137:25 Single Ambig) &rst ixpk= 3137, iat= 119, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr2= 129, 130, 86, 87, &end # # 8 ILE HA 0 AMB 25-1:3138 5.00 (# 3138:25 Single Ambig) &rst ixpk= 3138, iat= 121, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr2= 129, 130, 86, 87, &end # # 32 PRO HA 32 PRO HG1 5.00 (# 3202:25 Unique) &rst ixpk= 3202, iat= 454, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 448, 449, &end # # 0 AMB 25-2:3203 32 PRO HG1 5.00 (# 3203:25 Single Ambig) &rst ixpk= 3203, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 472, 482, igr2= 448, 449, &end # # 31 CYS HA 32 PRO HG1 5.00 (# 3204:25 Unique) &rst ixpk= 3204, iat= 436, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 448, 449, &end # # 32 PRO HD1 32 PRO HG1 3.30 (# 3205:25 Unique) &rst ixpk= 3205, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1= 445, 446, igr2= 448, 449, &end # # 40 VAL MG2 54 PRO HG1 5.00 (# 3209:25 Unique) &rst ixpk= 3209, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 551, 552, 553, igr2= 769, 770, &end # # 54 PRO HD2 54 PRO HG1 2.70 (# 3210:25 Unique) &rst ixpk= 3210, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90, igr1= 766, 767, igr2= 769, 770, &end # # 13 GLU HA 75 ARG HG2 5.00 (# 3214:25 Unique) &rst ixpk= 3214, iat= 202, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1072,1073, &end # # 75 ARG HD1 75 ARG HG2 5.00 (# 3215:25 Unique) &rst ixpk= 3215, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1075,1076, igr2=1072,1073, &end # # 75 ARG HA 75 ARG HG1 5.00 (# 3218:25 Unique) &rst ixpk= 3218, iat=1067, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1072,1073, &end # # 13 GLU HA 75 ARG HG1 5.00 (# 3219:25 Unique) &rst ixpk= 3219, iat= 202, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1072,1073, &end # # 75 ARG HD1 75 ARG HG1 3.30 (# 3220:25 Unique) &rst ixpk= 3220, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1=1075,1076, igr2=1072,1073, &end # # 54 PRO HD1 54 PRO HG1 5.00 (# 3313:25 Unique) &rst ixpk= 3313, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 766, 767, igr2= 769, 770, &end # # 54 PRO HA 54 PRO HG2 5.00 (# 3316:25 Unique) &rst ixpk= 3316, iat= 775, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 769, 770, &end # # 54 PRO HD1 54 PRO HG2 5.00 (# 3317:25 Unique) &rst ixpk= 3317, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 766, 767, igr2= 769, 770, &end # # 54 PRO HD2 54 PRO HG2 5.00 (# 3318:25 Unique) &rst ixpk= 3318, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 766, 767, igr2= 769, 770, &end # # 54 PRO HB1 54 PRO HG2 5.00 (# 3319:25 Unique) &rst ixpk= 3319, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 772, 773, igr2= 769, 770, &end # # 69 LYS HA 69 LYS HG1 5.00 (# 3415:25 Unique) &rst ixpk= 3415, iat= 987, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 992, 993, &end # # 69 LYS HE1 69 LYS HG1 5.00 (# 3416:25 Unique) &rst ixpk= 3416, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 998, 999, igr2= 992, 993, &end # # 0 AMB 25-2:3417 69 LYS HG1 5.00 (# 3417:25 Single Ambig) &rst ixpk= 3417, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 241, 995, 996, igr2= 992, 993, &end # # 69 LYS HB2 69 LYS HG1 5.00 (# 3418:25 Unique) &rst ixpk= 3418, iat= 989, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 992, 993, &end # # 0 AMB 25-2:3421 69 LYS HG1 5.00 (# 3421:25 Single Ambig) &rst ixpk= 3421, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 243, 244, 245,1095,1096,1097,1099,1100,1101, igr2= 992, 993, &end # # 69 LYS HA 69 LYS HG2 5.00 (# 3422:25 Unique) &rst ixpk= 3422, iat= 987, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 992, 993, &end # # 69 LYS HE1 69 LYS HG2 3.30 (# 3423:25 Unique) &rst ixpk= 3423, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1= 998, 999, igr2= 992, 993, &end # # 0 AMB 25-2:3424 69 LYS HG2 5.00 (# 3424:25 Single Ambig) &rst ixpk= 3424, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 241, 995, 996, igr2= 992, 993, &end # # 69 LYS HB2 69 LYS HG2 3.30 (# 3425:25 Unique) &rst ixpk= 3425, iat= 989, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr2= 992, 993, &end # # 0 AMB 25-2:3426 69 LYS HG2 3.30 (# 3426:25 Single Ambig) &rst ixpk= 3426, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.45, r4= 4.95, igr1= 990, 995, 996, igr2= 992, 993, &end # # 76 VAL MGX 69 LYS HG2 5.00 (# 3428:25 Unique) &rst ixpk= 3428, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1095,1096,1097,1099,1100,1101, igr2= 992, 993, &end # # 57 GLN HN 57 GLN HB3 5.00 (# 3545:25 Unique) &rst ixpk= 3545, iat= 806, 811, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 25-2:3657 62 LEU HD11 5.00 (# 3657:25 Single Ambig) &rst ixpk= 3657, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 877, 399, igr2= 884, 885, 886, &end # # 0 AMB 25-2:3658 62 LEU HD11 5.00 (# 3658:25 Single Ambig) &rst ixpk= 3658, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 436, 915, igr2= 884, 885, 886, &end # # 32 PRO HD1 62 LEU HD11 3.30 (# 3659:25 Unique) &rst ixpk= 3659, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.45, r4= 4.95, igr1= 445, 446, igr2= 884, 885, 886, &end # # 32 PRO HB2 62 LEU HD11 5.00 (# 3660:25 Unique) &rst ixpk= 3660, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 451, 452, igr2= 884, 885, 886, &end # # 62 LEU HB2 62 LEU HD11 5.00 (# 3661:25 Unique) &rst ixpk= 3661, iat= 879, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 884, 885, 886, &end # # 62 LEU HB3 62 LEU HD11 3.30 (# 3662:25 Unique) &rst ixpk= 3662, iat= 880, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr2= 884, 885, 886, &end # # 77 GLU HG2 11 LEU HD11 6.00 (# 3799:25 Unique) &rst ixpk= 3799, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1112,1113, igr2= 175, 176, 177, &end # # 11 LEU HN 11 LEU HD11 5.00 (# 3839:25 Unique) &rst ixpk= 3839, iat= 166, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 175, 176, 177, &end # # 11 LEU HA 11 LEU HD11 5.00 (# 3840:25 Unique) &rst ixpk= 3840, iat= 168, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 175, 176, 177, &end # # 0 AMB 25-2:3841 11 LEU HD11 5.00 (# 3841:25 Single Ambig) &rst ixpk= 3841, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1107,1091, igr2= 175, 176, 177, &end # # 75 ARG HD1 11 LEU HD11 6.00 (# 3842:25 Unique) &rst ixpk= 3842, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1075,1076, igr2= 175, 176, 177, &end # # 77 GLU HB1 11 LEU HD11 5.00 (# 3844:25 Unique) &rst ixpk= 3844, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1109,1110, igr2= 175, 176, 177, &end # # 9 PRO HB2 11 LEU HD11 6.00 (# 3846:25 Unique) &rst ixpk= 3846, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 145, 146, igr2= 175, 176, 177, &end # # 0 AMB 25-2:3847 11 LEU HD11 3.30 (# 3847:25 Single Ambig) &rst ixpk= 3847, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.45, r4= 4.95, igr1= 170,1069, igr2= 175, 176, 177, &end # # 0 AMB 25-2:3848 11 LEU HD11 3.30 (# 3848:25 Single Ambig) &rst ixpk= 3848, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1=1072,1073, 173, igr2= 175, 176, 177, &end # # 11 LEU HB3 11 LEU HD11 5.00 (# 3849:25 Unique) &rst ixpk= 3849, iat= 171, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 175, 176, 177, &end # # 64 LYS HE1 64 LYS HG1 5.00 (# 4001:25 Unique) &rst ixpk= 4001, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 926, 927, igr2= 920, 921, &end # # 64 LYS HB+ 64 LYS HG1 3.30 (# 4002:25 Unique) &rst ixpk= 4002, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1= 917, 918, igr2= 920, 921, &end # # 64 LYS HE1 64 LYS HG2 5.00 (# 4004:25 Unique) &rst ixpk= 4004, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 926, 927, igr2= 920, 921, &end # # 64 LYS HB+ 64 LYS HG2 3.30 (# 4005:25 Unique) &rst ixpk= 4005, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1= 917, 918, igr2= 920, 921, &end # # 61 THR HA 61 THR HB 3.30 (# 4074:25 Unique) &rst ixpk= 4074, iat= 863, 865, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 0 AMB 25-2:4076 61 THR HB 5.00 (# 4076:25 Single Ambig) &rst ixpk= 4076, iat= -1, 865, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 399, 877, &end # # 0 AMB 25-2:4077 61 THR HB 5.00 (# 4077:25 Single Ambig) &rst ixpk= 4077, iat= -1, 865, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 396, 397, 393, 394, &end # # 61 THR HG21 61 THR HB 3.30 (# 4078:25 Unique) &rst ixpk= 4078, iat= -1, 865, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 867, 868, 869, &end # # 0 AMB 25-2:4081 0 AMB 25-1:4081 5.00 (# 4081:25 Double Ambig) &rst ixpk= 4081, iat= 915, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 920, 921, &end # # 64 LYS HA 64 LYS HG2 5.00 (# 4084:25 Unique) &rst ixpk= 4084, iat= 915, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 920, 921, &end # # 62 LEU HN 61 THR HB 5.00 (# 4158:25 Unique) &rst ixpk= 4158, iat= 875, 865, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 25-2:4159 61 THR HB 3.30 (# 4159:25 Single Ambig) &rst ixpk= 4159, iat= -1, 865, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 393, 394, 408, &end # # 0 AMB 25-2:4236 23 LYS HG1 5.00 (# 4236:25 Single Ambig) &rst ixpk= 4236, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 328, 329, 966, igr2= 322, 323, &end # # 12 GLU HN 11 LEU HD21 5.00 (# 4460:25 Unique) &rst ixpk= 4460, iat= 185, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 179, 180, 181, &end # # 0 AMB 25-2:4461 0 AMB 25-1:4461 3.30 (# 4461:25 Double Ambig) &rst ixpk= 4461, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.99, r4= 5.49, igr1= 894,1105, igr2= 888, 889, 890, 179, 180, 181, &end # # 11 LEU HN 11 LEU HD21 5.00 (# 4462:25 Unique) &rst ixpk= 4462, iat= 166, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 179, 180, 181, &end # # 11 LEU HA 11 LEU HD21 5.00 (# 4463:25 Unique) &rst ixpk= 4463, iat= 168, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 179, 180, 181, &end # # 0 AMB 25-2:4464 11 LEU HD21 2.70 (# 4464:25 Single Ambig) &rst ixpk= 4464, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.64, r4= 4.14, igr1=1107,1091, igr2= 179, 180, 181, &end # # 0 AMB 25-2:4465 11 LEU HD21 5.00 (# 4465:25 Single Ambig) &rst ixpk= 4465, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1122, 154, igr2= 179, 180, 181, &end # # 75 ARG HD1 11 LEU HD21 5.00 (# 4466:25 Unique) &rst ixpk= 4466, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1075,1076, igr2= 179, 180, 181, &end # # 77 GLU HG1 11 LEU HD21 5.00 (# 4467:25 Unique) &rst ixpk= 4467, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1112,1113, igr2= 179, 180, 181, &end # # 77 GLU HG2 11 LEU HD21 5.00 (# 4468:25 Unique) &rst ixpk= 4468, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1112,1113, igr2= 179, 180, 181, &end # # 77 GLU HB1 11 LEU HD21 5.00 (# 4469:25 Unique) &rst ixpk= 4469, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1109,1110, igr2= 179, 180, 181, &end # # 0 AMB 25-2:4470 11 LEU HD21 5.00 (# 4470:25 Single Ambig) &rst ixpk= 4470, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 170,1069,1124,1125, igr2= 179, 180, 181, &end # # 0 AMB 25-2:4471 0 AMB 25-1:4471 2.70 (# 4471:25 Double Ambig) &rst ixpk= 4471, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.59, r4= 5.09, igr1=1072,1073, 173, 879, igr2= 179, 180, 181, 888, 889, 890, &end # # 62 LEU HN 62 LEU HD21 5.00 (# 4475:25 Unique) &rst ixpk= 4475, iat= 875, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 888, 889, 890, &end # # 55 HIS HD2 62 LEU HD21 5.00 (# 4476:25 Unique) &rst ixpk= 4476, iat= 792, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 888, 889, 890, &end # # 62 LEU HA 62 LEU HD21 3.30 (# 4478:25 Unique) &rst ixpk= 4478, iat= 877, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr2= 888, 889, 890, &end # # 0 AMB 25-2:4479 62 LEU HD21 5.00 (# 4479:25 Single Ambig) &rst ixpk= 4479, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 915, 436, igr2= 888, 889, 890, &end # # 32 PRO HD1 62 LEU HD21 5.00 (# 4480:25 Unique) &rst ixpk= 4480, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 445, 446, igr2= 888, 889, 890, &end # # 0 AMB 25-2:4481 62 LEU HD21 5.00 (# 4481:25 Single Ambig) &rst ixpk= 4481, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 800, 783, 784, igr2= 888, 889, 890, &end # # 56 CYS HB1 62 LEU HD21 5.00 (# 4482:25 Unique) &rst ixpk= 4482, iat= 801, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 888, 889, 890, &end # # 62 LEU HG 62 LEU HD21 3.30 (# 4483:25 Unique) &rst ixpk= 4483, iat= 882, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr2= 888, 889, 890, &end # # 0 AMB 25-2:4558 26 THR HB 5.00 (# 4558:25 Single Ambig) &rst ixpk= 4558, iat= -1, 362, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 358, 315, &end # # 27 GLN HN 26 THR HB 5.00 (# 4560:25 Unique) &rst ixpk= 4560, iat= 372, 362, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 26 THR HA 26 THR HB 3.30 (# 4561:25 Unique) &rst ixpk= 4561, iat= 360, 362, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 0 AMB 25-2:4563 26 THR HB 2.70 (# 4563:25 Single Ambig) &rst ixpk= 4563, iat= -1, 362, r1= 1.30, r2= 1.80, r3= 3.64, r4= 4.14, igr1= 364, 365, 366, 309, 310, 311, &end # # 16 VAL HN 16 VAL MG2 5.00 (# 4568:25 Unique) &rst ixpk= 4568, iat= 237, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 247, 248, 249, &end # # 17 CYS HN 16 VAL MG2 5.00 (# 4569:25 Unique) &rst ixpk= 4569, iat= 253, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 247, 248, 249, &end # # 69 LYS HA 16 VAL MG2 6.00 (# 4570:25 Unique) &rst ixpk= 4570, iat= 987, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2= 247, 248, 249, &end # # 16 VAL HA 16 VAL MG2 3.30 (# 4571:25 Unique) &rst ixpk= 4571, iat= 239, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr2= 247, 248, 249, &end # # 0 AMB 25-2:4572 16 VAL MG2 5.00 (# 4572:25 Single Ambig) &rst ixpk= 4572, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 998, 999, 966, igr2= 247, 248, 249, &end # # 0 AMB 25-2:4573 16 VAL MG2 2.70 (# 4573:25 Single Ambig) &rst ixpk= 4573, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.89, r4= 4.39, igr1= 995, 996, 241, igr2= 247, 248, 249, &end # # 0 AMB 25-2:4574 16 VAL MG2 3.30 (# 4574:25 Single Ambig) &rst ixpk= 4574, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1= 995, 996, 990, igr2= 247, 248, 249, &end # # 69 LYS HG1 16 VAL MG2 5.00 (# 4575:25 Unique) &rst ixpk= 4575, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 992, 993, igr2= 247, 248, 249, &end # # 69 LYS HG2 16 VAL MG2 5.00 (# 4576:25 Unique) &rst ixpk= 4576, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 992, 993, igr2= 247, 248, 249, &end # # 0 AMB 25-2:4660 33 THR HG21 5.00 (# 4660:25 Single Ambig) &rst ixpk= 4660, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 779, 541, igr2= 464, 465, 466, &end # # 33 THR HN 33 THR HG21 5.00 (# 4661:25 Unique) &rst ixpk= 4661, iat= 458, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 464, 465, 466, &end # # 0 AMB 25-2:4662 33 THR HG21 5.00 (# 4662:25 Single Ambig) &rst ixpk= 4662, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 472, 482, igr2= 464, 465, 466, &end # # 33 THR HB 33 THR HG21 3.30 (# 4666:25 Unique) &rst ixpk= 4666, iat= 462, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr2= 464, 465, 466, &end # # 0 AMB 25-2:4667 33 THR HG21 2.70 (# 4667:25 Single Ambig) &rst ixpk= 4667, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.89, r4= 4.39, igr1= 460, 766, 767, igr2= 464, 465, 466, &end # # 0 AMB 25-2:4668 33 THR HG21 5.00 (# 4668:25 Single Ambig) &rst ixpk= 4668, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 766, 767, 445, 446, igr2= 464, 465, 466, &end # # 55 HIS HB1 33 THR HG21 5.00 (# 4669:25 Unique) &rst ixpk= 4669, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 783, 784, igr2= 464, 465, 466, &end # # 55 HIS HB2 33 THR HG21 5.00 (# 4670:25 Unique) &rst ixpk= 4670, iat= 783, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 464, 465, 466, &end # # 0 AMB 25-2:4671 33 THR HG21 5.00 (# 4671:25 Single Ambig) &rst ixpk= 4671, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 448, 449, 759, igr2= 464, 465, 466, &end # # 0 AMB 25-2:4672 33 THR HG21 5.00 (# 4672:25 Single Ambig) &rst ixpk= 4672, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 769, 770, 438, igr2= 464, 465, 466, &end # # 40 VAL MG1 33 THR HG21 3.30 (# 4678:25 Unique) &rst ixpk= 4678, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1= 547, 548, 549, igr2= 464, 465, 466, &end # # 40 VAL MG2 33 THR HG21 5.00 (# 4679:25 Unique) &rst ixpk= 4679, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 551, 552, 553, igr2= 464, 465, 466, &end # # 16 VAL HN 16 VAL MG1 5.00 (# 4933:25 Unique) &rst ixpk= 4933, iat= 237, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 243, 244, 245, &end # # 17 CYS HN 16 VAL MG1 5.00 (# 4934:25 Unique) &rst ixpk= 4934, iat= 253, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 243, 244, 245, &end # # 23 LYS HA 16 VAL MG1 5.00 (# 4935:25 Unique) &rst ixpk= 4935, iat= 317, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 243, 244, 245, &end # # 0 AMB 25-2:4936 0 AMB 25-1:4936 2.70 (# 4936:25 Double Ambig) &rst ixpk= 4936, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1= 239, 338, 339, 766, 767, igr2= 243, 244, 245, 547, 548, 549, &end # # 0 AMB 25-2:4937 16 VAL MG1 3.30 (# 4937:25 Single Ambig) &rst ixpk= 4937, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1= 338, 339, 258, igr2= 243, 244, 245, &end # # 0 AMB 25-2:4939 16 VAL MG1 6.00 (# 4939:25 Single Ambig) &rst ixpk= 4939, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 257, 230, igr2= 243, 244, 245, &end # # 0 AMB 25-2:4940 16 VAL MG1 2.70 (# 4940:25 Single Ambig) &rst ixpk= 4940, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.89, r4= 4.39, igr1= 241, 344, 345, igr2= 243, 244, 245, &end # # 0 AMB 25-2:4941 16 VAL MG1 5.00 (# 4941:25 Single Ambig) &rst ixpk= 4941, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 995, 996, 990, igr2= 243, 244, 245, &end # # 40 VAL HN 40 VAL MG1 5.00 (# 4942:25 Unique) &rst ixpk= 4942, iat= 541, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 547, 548, 549, &end # # 41 GLN HN 40 VAL MG1 5.00 (# 4943:25 Unique) &rst ixpk= 4943, iat= 557, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 547, 548, 549, &end # # 0 AMB 25-2:4945 40 VAL MG1 5.00 (# 4945:25 Single Ambig) &rst ixpk= 4945, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 524, 823, igr2= 547, 548, 549, &end # # 39 GLN HA 40 VAL MG1 5.00 (# 4946:25 Unique) &rst ixpk= 4946, iat= 526, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 547, 548, 549, &end # # 34 CYS HA 40 VAL MG1 5.00 (# 4947:25 Unique) &rst ixpk= 4947, iat= 474, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 547, 548, 549, &end # # 40 VAL HA 40 VAL MG1 5.00 (# 4948:25 Unique) &rst ixpk= 4948, iat= 543, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 547, 548, 549, &end # # 53 CYS HA 40 VAL MG1 5.00 (# 4949:25 Unique) &rst ixpk= 4949, iat= 757, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 547, 548, 549, &end # # 0 AMB 25-2:4950 40 VAL MG1 3.30 (# 4950:25 Single Ambig) &rst ixpk= 4950, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1= 766, 767, 460, igr2= 547, 548, 549, &end # # 24 PRO HB1 16 VAL MG1 5.00 (# 4951:25 Unique) &rst ixpk= 4951, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 344, 345, igr2= 243, 244, 245, &end # # 0 AMB 25-2:4952 0 AMB 25-1:4952 2.70 (# 4952:25 Double Ambig) &rst ixpk= 4952, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.59, r4= 5.09, igr1= 759, 341, 342, 545, igr2= 547, 548, 549, 243, 244, 245, &end # # 69 LYS HG1 16 VAL MG1 5.00 (# 4953:25 Unique) &rst ixpk= 4953, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 992, 993, igr2= 243, 244, 245, &end # # 34 CYS HB3 40 VAL MG1 5.00 (# 5018:25 Unique) &rst ixpk= 5018, iat= 477, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 547, 548, 549, &end # # 33 THR HG21 40 VAL MG1 5.00 (# 5019:25 Unique) &rst ixpk= 5019, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 464, 465, 466, igr2= 547, 548, 549, &end # # 0 AMB 25-2:5104 76 VAL MGX 5.00 (# 5104:25 Single Ambig) &rst ixpk= 5104, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 237,1105, igr2=1095,1096,1097,1099,1100,1101, &end # # 14 CYS HN 76 VAL MGX 5.00 (# 5105:25 Unique) &rst ixpk= 5105, iat= 215, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1095,1096,1097,1099,1100,1101, &end # # 0 AMB 25-2:5106 76 VAL MGX 5.00 (# 5106:25 Single Ambig) &rst ixpk= 5106, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1007,1017, igr2=1095,1096,1097,1099,1100,1101, &end # # 75 ARG HA 76 VAL MGX 5.00 (# 5107:25 Unique) &rst ixpk= 5107, iat=1067, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1095,1096,1097,1099,1100,1101, &end # # 76 VAL HA 76 VAL MGX 3.30 (# 5108:25 Unique) &rst ixpk= 5108, iat=1091, -1, r1= 1.30, r2= 1.80, r3= 4.45, r4= 4.95, igr2=1095,1096,1097,1099,1100,1101, &end # # 14 CYS HA 76 VAL MGX 5.00 (# 5109:25 Unique) &rst ixpk= 5109, iat= 217, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1095,1096,1097,1099,1100,1101, &end # # 70 CYS HB3 76 VAL MGX 5.00 (# 5111:25 Unique) &rst ixpk= 5111, iat=1012, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1095,1096,1097,1099,1100,1101, &end # # 70 CYS HB2 76 VAL MGX 5.00 (# 5112:25 Unique) &rst ixpk= 5112, iat=1011, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1095,1096,1097,1099,1100,1101, &end # # 76 VAL HN 76 VAL MGX 5.00 (# 5114:25 Unique) &rst ixpk= 5114, iat=1089, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1095,1096,1097,1099,1100,1101, &end # # 15 ASP HN 76 VAL MGX 5.00 (# 5115:25 Unique) &rst ixpk= 5115, iat= 225, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1095,1096,1097,1099,1100,1101, &end # # 70 CYS HA 76 VAL MGX 5.00 (# 5118:25 Unique) &rst ixpk= 5118, iat=1009, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1095,1096,1097,1099,1100,1101, &end # # 69 LYS HE1 76 VAL MGX 5.00 (# 5119:25 Unique) &rst ixpk= 5119, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 998, 999, igr2=1095,1096,1097,1099,1100,1101, &end # # 0 AMB 25-2:5120 76 VAL MGX 5.00 (# 5120:25 Single Ambig) &rst ixpk= 5120, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 995, 996, 990, igr2=1095,1096,1097,1099,1100,1101, &end # # 0 AMB 25-2:5121 76 VAL MGX 5.00 (# 5121:25 Single Ambig) &rst ixpk= 5121, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1070,1072,1073, igr2=1095,1096,1097,1099,1100,1101, &end # # 69 LYS HG1 76 VAL MGX 5.00 (# 5122:25 Unique) &rst ixpk= 5122, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 992, 993, igr2=1095,1096,1097,1099,1100,1101, &end # # 0 AMB 25-2:5203 0 AMB 25-1:5203 5.00 (# 5203:25 Double Ambig) &rst ixpk= 5203, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 39, 152, igr2= 29, 156, &end # # 11 LEU HN 10 THR HB 5.00 (# 5204:25 Unique) &rst ixpk= 5204, iat= 166, 156, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 25-2:5206 0 AMB 25-1:5206 5.00 (# 5206:25 Double Ambig) &rst ixpk= 5206, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 43, 44,1124,1125, 145, 146, igr2= 29, 156, &end # # 0 AMB 25-2:5207 10 THR HB 5.00 (# 5207:25 Single Ambig) &rst ixpk= 5207, iat= -1, 156, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 170,1124,1125, &end # # 0 AMB 25-2:5208 0 AMB 25-1:5208 2.70 (# 5208:25 Double Ambig) &rst ixpk= 5208, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.09, r4= 4.59, igr1= 158, 159, 160, 31, 32, 33, igr2= 156, 29, &end # # 0 AMB 25-2:5210 10 THR HB 5.00 (# 5210:25 Single Ambig) &rst ixpk= 5210, iat= -1, 156, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1107, 148, &end # # 0 AMB 25-2:5213 0 AMB 25-1:5213 5.00 (# 5213:25 Double Ambig) &rst ixpk= 5213, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 152, 39, igr2= 158, 159, 160, 31, 32, 33, &end # # 11 LEU HN 10 THR HG21 5.00 (# 5214:25 Unique) &rst ixpk= 5214, iat= 166, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 158, 159, 160, &end # # 0 AMB 25-2:5215 10 THR HG21 6.00 (# 5215:25 Single Ambig) &rst ixpk= 5215, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1107, 148, igr2= 158, 159, 160, &end # # 0 AMB 25-2:5216 0 AMB 25-1:5216 3.30 (# 5216:25 Double Ambig) &rst ixpk= 5216, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.99, r4= 5.49, igr1= 154, 27, igr2= 158, 159, 160, 31, 32, 33, &end # # 0 AMB 25-2:5217 0 AMB 25-1:5217 2.70 (# 5217:25 Double Ambig) &rst ixpk= 5217, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.09, r4= 4.59, igr1= 156, 29, igr2= 158, 159, 160, 31, 32, 33, &end # # 78 ARG HD1 10 THR HG21 5.00 (# 5218:25 Unique) &rst ixpk= 5218, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1130,1131, igr2= 158, 159, 160, &end # # 12 GLU HG1 10 THR HG21 5.00 (# 5219:25 Unique) &rst ixpk= 5219, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 192, 193, igr2= 158, 159, 160, &end # # 0 AMB 25-2:5220 10 THR HG21 5.00 (# 5220:25 Single Ambig) &rst ixpk= 5220, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 123, 145, 146, igr2= 158, 159, 160, &end # # 11 LEU HB2 10 THR HG21 6.00 (# 5221:25 Unique) &rst ixpk= 5221, iat= 170, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2= 158, 159, 160, &end # # 0 AMB 25-2:5227 0 AMB 25-1:5227 5.00 (# 5227:25 Double Ambig) &rst ixpk= 5227, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 372, 741, igr2= 364, 365, 366, 747, 748, 749, &end # # 26 THR HN 26 THR HG21 5.00 (# 5228:25 Unique) &rst ixpk= 5228, iat= 358, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 364, 365, 366, &end # # 0 AMB 25-2:5229 0 AMB 25-1:5229 3.30 (# 5229:25 Double Ambig) &rst ixpk= 5229, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.72, r4= 6.22, igr1= 823, 434, 935, igr2= 747, 748, 749, 426, 427, 428, 364, 365, 366, &end # # 0 AMB 25-2:5230 0 AMB 25-1:5230 5.00 (# 5230:25 Double Ambig) &rst ixpk= 5230, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 374, 863, igr2= 364, 365, 366, 426, 427, 428, &end # # 58 GLY HA1 52 THR HG21 2.70 (# 5232:25 Unique) &rst ixpk= 5232, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.64, r4= 4.14, igr1= 825, 826, igr2= 747, 748, 749, &end # # 26 THR HB 26 THR HG21 2.70 (# 5233:25 Unique) &rst ixpk= 5233, iat= 362, -1, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, igr2= 364, 365, 366, &end # # 52 THR HA 52 THR HG21 3.30 (# 5234:25 Unique) &rst ixpk= 5234, iat= 743, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr2= 747, 748, 749, &end # # 0 AMB 25-2:5235 0 AMB 25-1:5235 2.70 (# 5235:25 Double Ambig) &rst ixpk= 5235, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.09, r4= 4.59, igr1= 424, 745, igr2= 426, 427, 428, 747, 748, 749, &end # # 23 LYS HE1 26 THR HG21 5.00 (# 5237:25 Unique) &rst ixpk= 5237, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 328, 329, igr2= 364, 365, 366, &end # # 65 ASP HB2 26 THR HG21 5.00 (# 5238:25 Unique) &rst ixpk= 5238, iat= 939, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 364, 365, 366, &end # # 65 ASP HB3 26 THR HG21 5.00 (# 5239:25 Unique) &rst ixpk= 5239, iat= 940, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 364, 365, 366, &end # # 0 AMB 25-2:5240 52 THR HG21 5.00 (# 5240:25 Single Ambig) &rst ixpk= 5240, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.85, r4= 8.35, igr1= 810, 813, 814, 813, 814, igr2= 747, 748, 749, &end # # 0 AMB 25-2:5241 52 THR HG21 5.00 (# 5241:25 Single Ambig) &rst ixpk= 5241, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 759, 531, 532, igr2= 747, 748, 749, &end # # 59 ARG HG1 52 THR HG21 6.00 (# 5242:25 Unique) &rst ixpk= 5242, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 837, 838, igr2= 747, 748, 749, &end # # 0 AMB 25-2:5243 26 THR HG21 3.30 (# 5243:25 Single Ambig) &rst ixpk= 5243, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.99, r4= 5.49, igr1= 319, 320, 325, 326, igr2= 364, 365, 366, &end # # 0 AMB 25-2:5244 26 THR HG21 5.00 (# 5244:25 Single Ambig) &rst ixpk= 5244, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 920, 921, 322, 323, igr2= 364, 365, 366, &end # # 0 AMB 25-2:5250 0 AMB 25-1:5250 5.00 (# 5250:25 Double Ambig) &rst ixpk= 5250, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 830, 482, 472, igr2= 747, 748, 749, 426, 427, 428, &end # # 39 GLN HA 52 THR HG21 5.00 (# 5251:25 Unique) &rst ixpk= 5251, iat= 526, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 747, 748, 749, &end # # 35 HIS HB3 30 THR HG21 5.00 (# 5252:25 Unique) &rst ixpk= 5252, iat= 487, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 426, 427, 428, &end # # 0 AMB 25-2:5253 0 AMB 25-1:5253 5.00 (# 5253:25 Double Ambig) &rst ixpk= 5253, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 760, 439, igr2= 747, 748, 749, 426, 427, 428, &end # # 64 LYS HB- 26 THR HG21 6.00 (# 5254:25 Unique) &rst ixpk= 5254, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 917, 918, igr2= 364, 365, 366, &end # # 40 VAL MG2 52 THR HG21 5.00 (# 5256:25 Unique) &rst ixpk= 5256, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 551, 552, 553, igr2= 747, 748, 749, &end # # 62 LEU HN 61 THR HG21 5.00 (# 5258:25 Unique) &rst ixpk= 5258, iat= 875, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 867, 868, 869, &end # # 31 CYS HN 61 THR HG21 5.00 (# 5259:25 Unique) &rst ixpk= 5259, iat= 434, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 867, 868, 869, &end # # 61 THR HN 61 THR HG21 5.00 (# 5260:25 Unique) &rst ixpk= 5260, iat= 861, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 867, 868, 869, &end # # 61 THR HA 61 THR HG21 3.30 (# 5261:25 Unique) &rst ixpk= 5261, iat= 863, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr2= 867, 868, 869, &end # # 0 AMB 25-2:5264 61 THR HG21 5.00 (# 5264:25 Single Ambig) &rst ixpk= 5264, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 399, 877, igr2= 867, 868, 869, &end # # 60 GLY HA1 61 THR HG21 5.00 (# 5265:25 Unique) &rst ixpk= 5265, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 856, 857, igr2= 867, 868, 869, &end # # 0 AMB 25-2:5266 61 THR HG21 3.30 (# 5266:25 Single Ambig) &rst ixpk= 5266, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.45, r4= 4.95, igr1= 422, 865, igr2= 867, 868, 869, &end # # 28 PRO HG2 61 THR HG21 3.30 (# 5268:25 Unique) &rst ixpk= 5268, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.45, r4= 4.95, igr1= 393, 394, igr2= 867, 868, 869, &end # # 0 AMB 25-2:5269 61 THR HG21 5.00 (# 5269:25 Single Ambig) &rst ixpk= 5269, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 396, 397, 393, 394, igr2= 867, 868, 869, &end # # 0 AMB 25-2:5586 49 VAL MG1 5.00 (# 5586:25 Single Ambig) &rst ixpk= 5586, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 691, 707, igr2= 697, 698, 699, &end # # 0 AMB 25-2:5588 49 VAL MG1 5.00 (# 5588:25 Single Ambig) &rst ixpk= 5588, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 683, 559, igr2= 697, 698, 699, &end # # 49 VAL HA 49 VAL MG1 3.30 (# 5589:25 Unique) &rst ixpk= 5589, iat= 693, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr2= 697, 698, 699, &end # # 41 GLN HG1 49 VAL MG1 5.00 (# 5591:25 Unique) &rst ixpk= 5591, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 564, 565, igr2= 697, 698, 699, &end # # 0 AMB 25-2:5592 49 VAL MG1 3.30 (# 5592:25 Single Ambig) &rst ixpk= 5592, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.18, r4= 5.68, igr1= 578, 579, 695, 714, 715, igr2= 697, 698, 699, &end # # 0 AMB 25-2:5593 49 VAL MG1 5.00 (# 5593:25 Single Ambig) &rst ixpk= 5593, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 561, 562, 711, 712, igr2= 697, 698, 699, &end # # 0 AMB 25-2:5594 49 VAL MG1 5.00 (# 5594:25 Single Ambig) &rst ixpk= 5594, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 578, 579, 597, 598, 714, 715, igr2= 697, 698, 699, &end # # 52 THR HN 52 THR HB 5.00 (# 5725:25 Unique) &rst ixpk= 5725, iat= 741, 745, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 53 CYS HN 52 THR HB 5.00 (# 5726:25 Unique) &rst ixpk= 5726, iat= 755, 745, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 25-2:5729 52 THR HB 5.00 (# 5729:25 Single Ambig) &rst ixpk= 5729, iat= -1, 745, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 731, 732, 772, 773, &end # # 32 PRO HB2 30 THR HB 5.00 (# 5730:25 Unique) &rst ixpk= 5730, iat= -1, 424, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 451, 452, &end # # 30 THR HN 30 THR HB 5.00 (# 5825:25 Unique) &rst ixpk= 5825, iat= 420, 424, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 25-2:5826 0 AMB 25-1:5826 5.00 (# 5826:25 Double Ambig) &rst ixpk= 5826, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 434, 823, igr2= 424, 745, &end # # 0 AMB 25-2:5828 30 THR HB 5.00 (# 5828:25 Single Ambig) &rst ixpk= 5828, iat= -1, 424, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 501, 502, 405, &end # # 0 AMB 25-2:5830 0 AMB 25-1:5830 5.00 (# 5830:25 Double Ambig) &rst ixpk= 5830, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.34, r4= 7.84, igr1= 825, 826, 501, 502, 775, igr2= 745, 424, &end # # 0 AMB 25-2:5832 0 AMB 25-1:5832 2.70 (# 5832:25 Double Ambig) &rst ixpk= 5832, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.09, r4= 4.59, igr1= 426, 427, 428, 747, 748, 749, igr2= 424, 745, &end # # 23 LYS HN 22 ALA HB1 5.00 (# 5918:25 Unique) &rst ixpk= 5918, iat= 315, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 309, 310, 311, &end # # 22 ALA HN 22 ALA HB1 3.30 (# 5919:25 Unique) &rst ixpk= 5919, iat= 305, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr2= 309, 310, 311, &end # # 22 ALA HA 22 ALA HB1 3.30 (# 5920:25 Unique) &rst ixpk= 5920, iat= 307, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr2= 309, 310, 311, &end # # 0 AMB 25-2:5921 22 ALA HB1 6.00 (# 5921:25 Single Ambig) &rst ixpk= 5921, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 362, 289, igr2= 309, 310, 311, &end # # 0 AMB 25-2:5922 22 ALA HB1 5.00 (# 5922:25 Single Ambig) &rst ixpk= 5922, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 896, 292, igr2= 309, 310, 311, &end # # 28 PRO HD1 22 ALA HB1 5.00 (# 5923:25 Unique) &rst ixpk= 5923, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 390, 391, igr2= 309, 310, 311, &end # # 63 ILE HG11 22 ALA HB1 5.00 (# 5924:25 Unique) &rst ixpk= 5924, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 904, 905, igr2= 309, 310, 311, &end # # 63 ILE HD11 22 ALA HB1 5.00 (# 5926:25 Unique) &rst ixpk= 5926, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 907, 908, 909, igr2= 309, 310, 311, &end # # 63 ILE HG21 22 ALA HB1 5.00 (# 5927:25 Unique) &rst ixpk= 5927, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 900, 901, 902, igr2= 309, 310, 311, &end # # 27 GLN HA 22 ALA HB1 5.00 (# 5929:25 Unique) &rst ixpk= 5929, iat= 374, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 309, 310, 311, &end # # 0 AMB 25-2:5931 22 ALA HB1 5.00 (# 5931:25 Single Ambig) &rst ixpk= 5931, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 291, 300, 301, igr2= 309, 310, 311, &end # # 28 PRO HG2 22 ALA HB1 5.00 (# 5933:25 Unique) &rst ixpk= 5933, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 393, 394, igr2= 309, 310, 311, &end # # 0 AMB 25-2:5934 22 ALA HB1 5.00 (# 5934:25 Single Ambig) &rst ixpk= 5934, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 393, 394, 917, 918, igr2= 309, 310, 311, &end # # 0 AMB 25-2:6081 49 VAL MG2 5.00 (# 6081:25 Single Ambig) &rst ixpk= 6081, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 707, 691, igr2= 701, 702, 703, &end # # 49 VAL HA 49 VAL MG2 5.00 (# 6083:25 Unique) &rst ixpk= 6083, iat= 693, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 701, 702, 703, &end # # 0 AMB 25-2:6085 49 VAL MG2 5.00 (# 6085:25 Single Ambig) &rst ixpk= 6085, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 581, 582, 581, 582, igr2= 701, 702, 703, &end # # 0 AMB 25-2:6087 49 VAL MG2 5.00 (# 6087:25 Single Ambig) &rst ixpk= 6087, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 714, 715, 578, 579, igr2= 701, 702, 703, &end # # 0 AMB 25-2:6090 49 VAL MG2 5.00 (# 6090:25 Single Ambig) &rst ixpk= 6090, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 683, 559, igr2= 701, 702, 703, &end # # 48 ALA HB1 49 VAL MG2 5.00 (# 6091:25 Unique) &rst ixpk= 6091, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 685, 686, 687, igr2= 701, 702, 703, &end # # 49 VAL HN 48 ALA HB1 5.00 (# 6196:25 Unique) &rst ixpk= 6196, iat= 691, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 685, 686, 687, &end # # 48 ALA HN 48 ALA HB1 5.00 (# 6197:25 Unique) &rst ixpk= 6197, iat= 681, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 685, 686, 687, &end # # 0 AMB 25-2:6199 48 ALA HB1 3.30 (# 6199:25 Single Ambig) &rst ixpk= 6199, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.45, r4= 4.95, igr1= 683, 559, igr2= 685, 686, 687, &end # # 43 ARG HA 48 ALA HB1 5.00 (# 6200:25 Unique) &rst ixpk= 6200, iat= 595, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 685, 686, 687, &end # # 0 AMB 25-2:6201 48 ALA HB1 5.00 (# 6201:25 Single Ambig) &rst ixpk= 6201, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 619, 643, 693, igr2= 685, 686, 687, &end # # 43 ARG HD1 48 ALA HB1 5.00 (# 6202:25 Unique) &rst ixpk= 6202, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 603, 604, igr2= 685, 686, 687, &end # # 0 AMB 25-2:6203 48 ALA HB1 5.00 (# 6203:25 Single Ambig) &rst ixpk= 6203, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 624, 625, 564, 565, igr2= 685, 686, 687, &end # # 0 AMB 25-2:6204 48 ALA HB1 5.00 (# 6204:25 Single Ambig) &rst ixpk= 6204, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 561, 562, 711, 712, igr2= 685, 686, 687, &end # # 0 AMB 25-2:6205 48 ALA HB1 5.00 (# 6205:25 Single Ambig) &rst ixpk= 6205, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 714, 715, 597, 598, 578, 579, igr2= 685, 686, 687, &end # # 42 MET HN 49 VAL MG2 5.00 (# 6216:25 Unique) &rst ixpk= 6216, iat= 574, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 701, 702, 703, &end # # 0 AMB 25-2:6217 49 VAL MG2 3.30 (# 6217:25 Single Ambig) &rst ixpk= 6217, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.34, r4= 5.84, igr1= 714, 715, 578, 579, 711, 712, igr2= 701, 702, 703, &end # # 76 VAL HN 76 VAL MGY 5.00 (# 6504:25 Unique) &rst ixpk= 6504, iat=1089, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1095,1096,1097,1099,1100,1101, &end # # 12 GLU HN 76 VAL MGY 5.00 (# 6505:25 Unique) &rst ixpk= 6505, iat= 185, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1095,1096,1097,1099,1100,1101, &end # # 0 AMB 25-2:6506 76 VAL MGY 5.00 (# 6506:25 Single Ambig) &rst ixpk= 6506, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1105, 237, igr2=1095,1096,1097,1099,1100,1101, &end # # 15 ASP HN 76 VAL MGY 5.00 (# 6507:25 Unique) &rst ixpk= 6507, iat= 225, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1095,1096,1097,1099,1100,1101, &end # # 75 ARG HA 76 VAL MGY 6.00 (# 6509:25 Unique) &rst ixpk= 6509, iat=1067, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr2=1095,1096,1097,1099,1100,1101, &end # # 70 CYS HA 76 VAL MGY 6.00 (# 6510:25 Unique) &rst ixpk= 6510, iat=1009, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr2=1095,1096,1097,1099,1100,1101, &end # # 0 AMB 25-2:6511 76 VAL MGY 5.00 (# 6511:25 Single Ambig) &rst ixpk= 6511, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1091,1107, igr2=1095,1096,1097,1099,1100,1101, &end # # 14 CYS HA 76 VAL MGY 5.00 (# 6512:25 Unique) &rst ixpk= 6512, iat= 217, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1095,1096,1097,1099,1100,1101, &end # # 0 AMB 25-2:6513 76 VAL MGY 5.00 (# 6513:25 Single Ambig) &rst ixpk= 6513, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1130,1131,1012, igr2=1095,1096,1097,1099,1100,1101, &end # # 0 AMB 25-2:6514 76 VAL MGY 5.00 (# 6514:25 Single Ambig) &rst ixpk= 6514, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 220,1075,1076, igr2=1095,1096,1097,1099,1100,1101, &end # # 69 LYS HE1 76 VAL MGY 5.00 (# 6515:25 Unique) &rst ixpk= 6515, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 998, 999, igr2=1095,1096,1097,1099,1100,1101, &end # # 0 AMB 25-2:6517 76 VAL MGY 3.30 (# 6517:25 Single Ambig) &rst ixpk= 6517, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.34, r4= 5.84, igr1=1093, 192, 193, igr2=1095,1096,1097,1099,1100,1101, &end # # 0 AMB 25-2:6518 76 VAL MGY 3.30 (# 6518:25 Single Ambig) &rst ixpk= 6518, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.60, r4= 6.10, igr1= 189, 190,1109,1110, igr2=1095,1096,1097,1099,1100,1101, &end # # 12 GLU HB2 76 VAL MGY 5.00 (# 6519:25 Unique) &rst ixpk= 6519, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 189, 190, igr2=1095,1096,1097,1099,1100,1101, &end # # 0 AMB 25-2:6520 76 VAL MGY 5.00 (# 6520:25 Single Ambig) &rst ixpk= 6520, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 995, 996, 990, igr2=1095,1096,1097,1099,1100,1101, &end # # 69 LYS HG1 76 VAL MGY 5.00 (# 6521:25 Unique) &rst ixpk= 6521, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 992, 993, igr2=1095,1096,1097,1099,1100,1101, &end # # 69 LYS HG2 76 VAL MGY 5.00 (# 6522:25 Unique) &rst ixpk= 6522, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 992, 993, igr2=1095,1096,1097,1099,1100,1101, &end # # 33 THR HN 33 THR HB 5.00 (# 6637:25 Unique) &rst ixpk= 6637, iat= 458, 462, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 55 HIS HB1 33 THR HB 5.00 (# 6640:25 Unique) &rst ixpk= 6640, iat= -1, 462, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 783, 784, &end # # 33 THR HG21 33 THR HB 5.00 (# 6641:25 Unique) &rst ixpk= 6641, iat= -1, 462, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 464, 465, 466, &end # # 34 CYS HN 33 THR HB 5.00 (# 6642:25 Unique) &rst ixpk= 6642, iat= 472, 462, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 25-2:6891 40 VAL MG2 3.30 (# 6891:25 Single Ambig) &rst ixpk= 6891, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.45, r4= 4.95, igr1= 541, 724, igr2= 551, 552, 553, &end # # 41 GLN HN 40 VAL MG2 5.00 (# 6892:25 Unique) &rst ixpk= 6892, iat= 557, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 551, 552, 553, &end # # 39 GLN HA 40 VAL MG2 5.00 (# 6893:25 Unique) &rst ixpk= 6893, iat= 526, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 551, 552, 553, &end # # 0 AMB 25-2:6894 40 VAL MG2 5.00 (# 6894:25 Single Ambig) &rst ixpk= 6894, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 559, 726, igr2= 551, 552, 553, &end # # 40 VAL HA 40 VAL MG2 5.00 (# 6895:25 Unique) &rst ixpk= 6895, iat= 543, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 551, 552, 553, &end # # 53 CYS HA 40 VAL MG2 5.00 (# 6896:25 Unique) &rst ixpk= 6896, iat= 757, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 551, 552, 553, &end # # 54 PRO HD1 40 VAL MG2 3.30 (# 6897:25 Unique) &rst ixpk= 6897, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.45, r4= 4.95, igr1= 766, 767, igr2= 551, 552, 553, &end # # 54 PRO HD2 40 VAL MG2 3.30 (# 6898:25 Unique) &rst ixpk= 6898, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.45, r4= 4.95, igr1= 766, 767, igr2= 551, 552, 553, &end # # 0 AMB 25-2:6899 40 VAL MG2 5.00 (# 6899:25 Single Ambig) &rst ixpk= 6899, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 581, 582, 581, 582, igr2= 551, 552, 553, &end # # 0 AMB 25-2:6900 40 VAL MG2 5.00 (# 6900:25 Single Ambig) &rst ixpk= 6900, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 731, 732, 772, 773, igr2= 551, 552, 553, &end # # 0 AMB 25-2:6901 40 VAL MG2 2.70 (# 6901:25 Single Ambig) &rst ixpk= 6901, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.09, r4= 4.59, igr1= 545, 759, 531, 532, igr2= 551, 552, 553, &end # # 50 GLN HG2 40 VAL MG2 5.00 (# 6902:25 Unique) &rst ixpk= 6902, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 714, 715, igr2= 551, 552, 553, &end # # 33 THR HG21 40 VAL MG2 5.00 (# 6903:25 Unique) &rst ixpk= 6903, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 464, 465, 466, igr2= 551, 552, 553, &end # # 33 THR HG21 33 THR HA 5.00 (# 7203:25 Unique) &rst ixpk= 7203, iat= -1, 460, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 464, 465, 466, &end # # 33 THR HN 33 THR HA 5.00 (# 7204:25 Unique) &rst ixpk= 7204, iat= 458, 460, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 25-2:7205 33 THR HA 5.00 (# 7205:25 Single Ambig) &rst ixpk= 7205, iat= -1, 460, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 472, 482, &end # # 65 ASP HN 63 ILE HG21 5.00 (# 7551:25 Unique) &rst ixpk= 7551, iat= 935, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 900, 901, 902, &end # # 0 AMB 25-2:7552 63 ILE HG21 5.00 (# 7552:25 Single Ambig) &rst ixpk= 7552, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 961, 305, igr2= 900, 901, 902, &end # # 0 AMB 25-2:7554 63 ILE HG21 3.30 (# 7554:25 Single Ambig) &rst ixpk= 7554, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.45, r4= 4.95, igr1= 957, 307, igr2= 900, 901, 902, &end # # 63 ILE HA 63 ILE HG21 5.00 (# 7555:25 Unique) &rst ixpk= 7555, iat= 896, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 900, 901, 902, &end # # 0 AMB 25-2:7558 63 ILE HG21 5.00 (# 7558:25 Single Ambig) &rst ixpk= 7558, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 954, 955, 951, 952, igr2= 900, 901, 902, &end # # 63 ILE HB 63 ILE HG21 3.30 (# 7559:25 Unique) &rst ixpk= 7559, iat= 898, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr2= 900, 901, 902, &end # # 0 AMB 25-2:7563 63 ILE HG21 6.00 (# 7563:25 Single Ambig) &rst ixpk= 7563, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 894, 403, igr2= 900, 901, 902, &end # # 22 ALA HB1 63 ILE HG21 5.00 (# 7565:25 Unique) &rst ixpk= 7565, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 309, 310, 311, igr2= 900, 901, 902, &end # # 6 ILE HA 6 ILE HG21 5.00 (# 7650:25 Unique) &rst ixpk= 7650, iat= 78, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 82, 83, 84, &end # # 0 AMB 25-2:7651 6 ILE HG21 3.30 (# 7651:25 Single Ambig) &rst ixpk= 7651, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1= 80, 43, 44, igr2= 82, 83, 84, &end # # 0 AMB 25-2:7851 42 MET HE1 5.00 (# 7851:25 Single Ambig) &rst ixpk= 7851, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 581, 582, 581, 582, igr2= 587, 588, 589, &end # # 8 ILE HA 8 ILE HG21 5.00 (# 7874:25 Unique) &rst ixpk= 7874, iat= 121, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 125, 126, 127, &end # # 9 PRO HD1 8 ILE HG21 5.00 (# 7875:25 Unique) &rst ixpk= 7875, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 139, 140, igr2= 125, 126, 127, &end # # 9 PRO HD2 8 ILE HG21 5.00 (# 7876:25 Unique) &rst ixpk= 7876, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 139, 140, igr2= 125, 126, 127, &end # # 0 AMB 25-2:7877 8 ILE HG21 2.70 (# 7877:25 Single Ambig) &rst ixpk= 7877, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.64, r4= 4.14, igr1= 123, 80, igr2= 125, 126, 127, &end # # 5 GLU HB1 6 ILE HG21 5.00 (# 7883:25 Unique) &rst ixpk= 7883, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 65, 66, igr2= 82, 83, 84, &end # # 16 VAL HN 16 VAL HA 5.00 (# 8021:25 Unique) &rst ixpk= 8021, iat= 237, 239, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 25-2:8022 16 VAL HA 5.00 (# 8022:25 Single Ambig) &rst ixpk= 8022, iat= -1, 239, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 253, 263, &end # # 16 VAL HB 16 VAL HA 3.30 (# 8023:25 Unique) &rst ixpk= 8023, iat= 241, 239, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 0 AMB 25-2:8024 16 VAL HA 5.00 (# 8024:25 Single Ambig) &rst ixpk= 8024, iat= -1, 239, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 995, 996, 990, &end # # 0 AMB 25-2:8025 16 VAL HA 2.70 (# 8025:25 Single Ambig) &rst ixpk= 8025, iat= -1, 239, r1= 1.30, r2= 1.80, r3= 3.64, r4= 4.14, igr1= 247, 248, 249, 243, 244, 245, &end # # 62 LEU HN 30 THR HA 5.00 (# 8109:25 Unique) &rst ixpk= 8109, iat= 875, 422, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 61 THR HA 30 THR HA 5.00 (# 8110:25 Unique) &rst ixpk= 8110, iat= 863, 422, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 30 THR HG21 30 THR HA 5.00 (# 8114:25 Unique) &rst ixpk= 8114, iat= -1, 422, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 426, 427, 428, &end # # 61 THR HG21 30 THR HA 3.30 (# 8115:25 Unique) &rst ixpk= 8115, iat= -1, 422, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 867, 868, 869, &end # # 79 SER HN 79 SER HB1 5.00 (# 8116:25 Unique) &rst ixpk= 8116, iat=1144, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1148,1149, &end # # 0 AMB 25-2:8118 0 AMB 25-1:8118 5.00 (# 8118:25 Double Ambig) &rst ixpk= 8118, iat= -1, 422, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 501, 502, &end # # 0 AMB 25-2:8119 0 AMB 25-1:8119 5.00 (# 8119:25 Double Ambig) &rst ixpk= 8119, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1122, 347, igr2=1148,1149, 239, &end # # 79 SER HA 79 SER HB1 3.30 (# 8120:25 Unique) &rst ixpk= 8120, iat=1146, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr2=1148,1149, &end # # 0 AMB 25-2:8121 30 THR HA 5.00 (# 8121:25 Single Ambig) &rst ixpk= 8121, iat= -1, 422, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 436, 856, 857, &end # # 20 SER HN 20 SER HB3 3.30 (# 8232:25 Unique) &rst ixpk= 8232, iat= 287, 292, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 20 SER HN 20 SER HB2 5.00 (# 8235:25 Unique) &rst ixpk= 8235, iat= 287, 291, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 25-2:8239 30 THR HA 6.00 (# 8239:25 Single Ambig) &rst ixpk= 8239, iat= -1, 422, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 501, 502, 405, &end # # 24 PRO HD1 24 PRO HA 5.00 (# 8307:25 Unique) &rst ixpk= 8307, iat= -1, 347, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 338, 339, &end # # 24 PRO HB1 24 PRO HA 3.30 (# 8309:25 Unique) &rst ixpk= 8309, iat= -1, 347, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 344, 345, &end # # 24 PRO HB2 24 PRO HA 3.30 (# 8310:25 Unique) &rst ixpk= 8310, iat= -1, 347, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 344, 345, &end # # 40 VAL HN 52 THR HA 5.00 (# 8366:25 Unique) &rst ixpk= 8366, iat= 541, 743, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 52 THR HN 52 THR HA 5.00 (# 8367:25 Unique) &rst ixpk= 8367, iat= 741, 743, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 53 CYS HN 52 THR HA 5.00 (# 8368:25 Unique) &rst ixpk= 8368, iat= 755, 743, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 39 GLN HA 52 THR HA 3.30 (# 8369:25 Unique) &rst ixpk= 8369, iat= 526, 743, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 0 AMB 25-2:8372 0 AMB 25-1:8372 5.00 (# 8372:25 Double Ambig) &rst ixpk= 8372, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.34, r4= 7.84, igr1= 219, 531, 532, 207, 208, igr2= 291, 743, &end # # 0 AMB 25-2:8373 0 AMB 25-1:8373 5.00 (# 8373:25 Double Ambig) &rst ixpk= 8373, iat= -1, 743, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 747, 748, 749, &end # # 0 AMB 25-2:8376 0 AMB 25-1:8376 5.00 (# 8376:25 Double Ambig) &rst ixpk= 8376, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.34, r4= 7.84, igr1= 825, 826, 282, 283, 307, igr2= 743, 291, &end # # 55 HIS HN 54 PRO HA 5.00 (# 8599:25 Unique) &rst ixpk= 8599, iat= 779, 775, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 57 GLN HN 54 PRO HA 6.00 (# 8600:25 Unique) &rst ixpk= 8600, iat= 806, 775, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 33 THR HN 32 PRO HA 5.00 (# 8601:25 Unique) &rst ixpk= 8601, iat= 458, 454, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 25-2:8604 32 PRO HA 5.00 (# 8604:25 Single Ambig) &rst ixpk= 8604, iat= -1, 454, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 445, 446, 424, &end # # 32 PRO HB1 32 PRO HA 2.70 (# 8605:25 Unique) &rst ixpk= 8605, iat= -1, 454, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr1= 451, 452, &end # # 32 PRO HB2 32 PRO HA 2.70 (# 8606:25 Unique) &rst ixpk= 8606, iat= -1, 454, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr1= 451, 452, &end # # 0 AMB 25-2:8608 32 PRO HA 5.00 (# 8608:25 Single Ambig) &rst ixpk= 8608, iat= -1, 454, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 482, 472, &end # # 30 THR HG21 32 PRO HA 6.00 (# 8609:25 Unique) &rst ixpk= 8609, iat= -1, 454, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 426, 427, 428, &end # # 54 PRO HD2 54 PRO HA 5.00 (# 8687:25 Unique) &rst ixpk= 8687, iat= -1, 775, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 766, 767, &end # # 54 PRO HB1 54 PRO HA 2.70 (# 8688:25 Unique) &rst ixpk= 8688, iat= -1, 775, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr1= 772, 773, &end # # 0 AMB 25-2:8689 0 AMB 25-1:8689 2.70 (# 8689:25 Double Ambig) &rst ixpk= 8689, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.82, r4= 4.32, igr1= 772, 773, 142, 143, igr2= 775, 148, &end # # 9 PRO HB2 9 PRO HA 3.30 (# 8690:25 Unique) &rst ixpk= 8690, iat= -1, 148, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 145, 146, &end # # 0 AMB 25-2:8691 9 PRO HA 6.00 (# 8691:25 Single Ambig) &rst ixpk= 8691, iat= -1, 148, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 158, 159, 160, 171, &end # # 54 PRO HD1 54 PRO HA 5.00 (# 8694:25 Unique) &rst ixpk= 8694, iat= -1, 775, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 766, 767, &end # # 10 THR HN 9 PRO HA 3.30 (# 8771:25 Unique) &rst ixpk= 8771, iat= 152, 148, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 29 GLN HN 28 PRO HA 5.00 (# 8912:25 Unique) &rst ixpk= 8912, iat= 403, 399, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 63 ILE HA 28 PRO HA 5.00 (# 8916:25 Unique) &rst ixpk= 8916, iat= 896, 399, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 61 THR HB 28 PRO HA 5.00 (# 8917:25 Unique) &rst ixpk= 8917, iat= 865, 399, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 28 PRO HD1 28 PRO HA 5.00 (# 8918:25 Unique) &rst ixpk= 8918, iat= -1, 399, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 390, 391, &end # # 0 AMB 25-2:8920 28 PRO HA 5.00 (# 8920:25 Single Ambig) &rst ixpk= 8920, iat= -1, 399, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 393, 394, 408, &end # # 0 AMB 25-2:8921 28 PRO HA 3.30 (# 8921:25 Single Ambig) &rst ixpk= 8921, iat= -1, 399, r1= 1.30, r2= 1.80, r3= 4.45, r4= 4.95, igr1= 396, 397, 393, 394, 917, 918, &end # # 61 THR HG21 28 PRO HA 5.00 (# 8924:25 Unique) &rst ixpk= 8924, iat= -1, 399, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 867, 868, 869, &end # # 63 ILE HD11 28 PRO HA 5.00 (# 8925:25 Unique) &rst ixpk= 8925, iat= -1, 399, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 907, 908, 909, &end # # 0 AMB 25-2:8926 28 PRO HA 5.00 (# 8926:25 Single Ambig) &rst ixpk= 8926, iat= -1, 399, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 900, 901, 902, 888, 889, 890, &end # # 66 PRO HD2 66 PRO HA 6.00 (# 9167:25 Unique) &rst ixpk= 9167, iat= -1, 957, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 948, 949, &end # # 66 PRO HG2 66 PRO HA 5.00 (# 9168:25 Unique) &rst ixpk= 9168, iat= -1, 957, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 951, 952, &end # # 2 VAL HB 2 VAL HA 5.00 (# 9172:25 Unique) &rst ixpk= 9172, iat= 13, 11, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 25-2:9173 2 VAL HA 5.00 (# 9173:25 Single Ambig) &rst ixpk= 9173, iat= -1, 11, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 15, 16, 17, 19, 20, 21, 15, 16, 17, 19, 20, 21, &end # # 0 AMB 25-2:9250 66 PRO HA 5.00 (# 9250:25 Single Ambig) &rst ixpk= 9250, iat= -1, 957, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 948, 949, 963, &end # # 67 CYS HB3 66 PRO HA 5.00 (# 9251:25 Unique) &rst ixpk= 9251, iat= 966, 957, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 63 ILE HD11 66 PRO HA 5.00 (# 9254:25 Unique) &rst ixpk= 9254, iat= -1, 957, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 907, 908, 909, &end # # 23 LYS HN 66 PRO HA 5.00 (# 9255:25 Unique) &rst ixpk= 9255, iat= 315, 957, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 67 CYS HN 66 PRO HA 5.00 (# 9256:25 Unique) &rst ixpk= 9256, iat= 961, 957, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 63 ILE HA 66 PRO HA 5.00 (# 9258:25 Unique) &rst ixpk= 9258, iat= 896, 957, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 25-2:9259 66 PRO HA 3.30 (# 9259:25 Single Ambig) &rst ixpk= 9259, iat= -1, 957, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1= 954, 955, 951, 952, &end # # 66 PRO HB2 66 PRO HA 3.30 (# 9260:25 Unique) &rst ixpk= 9260, iat= -1, 957, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 954, 955, &end # # 63 ILE HG21 66 PRO HA 5.00 (# 9261:25 Unique) &rst ixpk= 9261, iat= -1, 957, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 900, 901, 902, &end # # 0 AMB 25-2:9325 0 AMB 25-1:9325 5.00 (# 9325:25 Double Ambig) &rst ixpk= 9325, iat= -1, 154, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1112,1113, &end # # 0 AMB 25-2:9326 10 THR HA 5.00 (# 9326:25 Single Ambig) &rst ixpk= 9326, iat= -1, 154, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1127,1128, 173, &end # # 0 AMB 25-2:9327 0 AMB 25-1:9327 5.00 (# 9327:25 Double Ambig) &rst ixpk= 9327, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 39, 152, igr2= 27, 154, &end # # 0 AMB 25-2:9334 0 AMB 25-1:9334 5.00 (# 9334:25 Double Ambig) &rst ixpk= 9334, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.34, r4= 7.84, igr1= 170,1124,1125, 49, 50, igr2= 154, 27, &end # # 0 AMB 25-2:9335 0 AMB 25-1:9335 3.30 (# 9335:25 Double Ambig) &rst ixpk= 9335, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.99, r4= 5.49, igr1= 158, 159, 160, 31, 32, 33, igr2= 154, 27, &end # # 0 AMB 25-2:9521 63 ILE HD11 5.00 (# 9521:25 Single Ambig) &rst ixpk= 9521, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 399, 877, igr2= 907, 908, 909, &end # # 0 AMB 25-2:9522 63 ILE HD11 5.00 (# 9522:25 Single Ambig) &rst ixpk= 9522, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 307, 957, igr2= 907, 908, 909, &end # # 63 ILE HA 63 ILE HD11 5.00 (# 9523:25 Unique) &rst ixpk= 9523, iat= 896, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 907, 908, 909, &end # # 0 AMB 25-2:9524 63 ILE HD11 5.00 (# 9524:25 Single Ambig) &rst ixpk= 9524, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 300, 301, 291, igr2= 907, 908, 909, &end # # 0 AMB 25-2:9525 63 ILE HD11 5.00 (# 9525:25 Single Ambig) &rst ixpk= 9525, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 300, 301, 800, igr2= 907, 908, 909, &end # # 28 PRO HG2 63 ILE HD11 5.00 (# 9526:25 Unique) &rst ixpk= 9526, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 393, 394, igr2= 907, 908, 909, &end # # 0 AMB 25-2:9527 63 ILE HD11 5.00 (# 9527:25 Single Ambig) &rst ixpk= 9527, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 894, 403, igr2= 907, 908, 909, &end # # 63 ILE HB 63 ILE HD11 3.30 (# 9528:25 Unique) &rst ixpk= 9528, iat= 898, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr2= 907, 908, 909, &end # # 14 CYS HB3 14 CYS HA 5.00 (# 9607:25 Unique) &rst ixpk= 9607, iat= 220, 217, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 14 CYS HB2 14 CYS HA 3.30 (# 9608:25 Unique) &rst ixpk= 9608, iat= 219, 217, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 76 VAL MGY 14 CYS HA 3.30 (# 9609:25 Unique) &rst ixpk= 9609, iat= -1, 217, r1= 1.30, r2= 1.80, r3= 4.45, r4= 4.95, igr1=1095,1096,1097,1099,1100,1101, &end # # 0 AMB 25-2:9610 14 CYS HA 5.00 (# 9610:25 Single Ambig) &rst ixpk= 9610, iat= -1, 217, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 237, 200, &end # # 15 ASP HN 14 CYS HA 3.30 (# 9611:25 Unique) &rst ixpk= 9611, iat= 225, 217, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 14 CYS HN 14 CYS HA 5.00 (# 9612:25 Unique) &rst ixpk= 9612, iat= 215, 217, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 7 ARG HN 6 ILE HA 3.30 (# 9691:25 Unique) &rst ixpk= 9691, iat= 95, 78, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 6 ILE HN 6 ILE HA 5.00 (# 9692:25 Unique) &rst ixpk= 9692, iat= 76, 78, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 6 ILE HB 6 ILE HA 5.00 (# 9696:25 Unique) &rst ixpk= 9696, iat= 80, 78, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 6 ILE HG11 6 ILE HA 5.00 (# 9698:25 Unique) &rst ixpk= 9698, iat= -1, 78, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 86, 87, &end # # 0 AMB 25-2:9699 6 ILE HA 5.00 (# 9699:25 Single Ambig) &rst ixpk= 9699, iat= -1, 78, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 86, 87, 129, 130, &end # # 0 AMB 25-2:9700 6 ILE HA 3.30 (# 9700:25 Single Ambig) &rst ixpk= 9700, iat= -1, 78, r1= 1.30, r2= 1.80, r3= 4.45, r4= 4.95, igr1= 89, 90, 91, 82, 83, 84, &end # # 6 ILE HA 6 ILE HD11 5.00 (# 9709:25 Unique) &rst ixpk= 9709, iat= 78, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 89, 90, 91, &end # # 0 AMB 25-2:9799 0 AMB 25-1:9799 5.00 (# 9799:25 Double Ambig) &rst ixpk= 9799, iat= 121, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 132, 133, 134, &end # # 0 AMB 25-2:9800 0 AMB 25-1:9800 3.30 (# 9800:25 Double Ambig) &rst ixpk= 9800, iat= 123, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr2= 132, 133, 134, &end # # 0 AMB 25-2:9801 0 AMB 25-1:9801 2.70 (# 9801:25 Double Ambig) &rst ixpk= 9801, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.25, r4= 5.75, igr1= 86, 87, 904, 905, 129, 130, igr2= 89, 90, 91, 907, 908, 909, 132, 133, 134, &end # # 0 AMB 25-2:9802 0 AMB 25-1:9802 3.30 (# 9802:25 Double Ambig) &rst ixpk= 9802, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.60, r4= 6.10, igr1= 86, 87, 129, 130, igr2= 89, 90, 91, 132, 133, 134, &end # # 0 AMB 25-2:9915 49 VAL HA 2.70 (# 9915:25 Single Ambig) &rst ixpk= 9915, iat= -1, 693, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr1= 707, 691, &end # # 0 AMB 25-2:9917 49 VAL HA 5.00 (# 9917:25 Single Ambig) &rst ixpk= 9917, iat= -1, 693, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 564, 565, 731, 732, &end # # 0 AMB 25-2:9918 49 VAL HA 3.30 (# 9918:25 Single Ambig) &rst ixpk= 9918, iat= -1, 693, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 695, 714, 715, &end # # 0 AMB 25-2:9919 49 VAL HA 5.00 (# 9919:25 Single Ambig) &rst ixpk= 9919, iat= -1, 693, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1= 561, 562, 711, 712, 728, &end # # 48 ALA HB1 49 VAL HA 5.00 (# 9920:25 Unique) &rst ixpk= 9920, iat= -1, 693, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 685, 686, 687, &end # # 0 AMB 25-2:9921 49 VAL HA 5.00 (# 9921:25 Single Ambig) &rst ixpk= 9921, iat= -1, 693, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 701, 702, 703, 697, 698, 699, &end # # 50 GLN HA 49 VAL HA 5.00 (# 9923:25 Unique) &rst ixpk= 9923, iat= 709, 693, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 25-2:9984 63 ILE HA 5.00 (# 9984:25 Single Ambig) &rst ixpk= 9984, iat= -1, 896, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 894, 403, &end # # 64 LYS HN 63 ILE HA 5.00 (# 9985:25 Unique) &rst ixpk= 9985, iat= 913, 896, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 28 PRO HA 63 ILE HA 5.00 (# 9987:25 Unique) &rst ixpk= 9987, iat= 399, 896, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 25-2:9990 63 ILE HA 3.30 (# 9990:25 Single Ambig) &rst ixpk= 9990, iat= -1, 896, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 898, 917, 918, &end # # 63 ILE HG11 63 ILE HA 5.00 (# 9991:25 Unique) &rst ixpk= 9991, iat= -1, 896, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 904, 905, &end # # 63 ILE HD11 63 ILE HA 5.00 (# 9992:25 Unique) &rst ixpk= 9992, iat= -1, 896, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 907, 908, 909, &end # # 63 ILE HG21 63 ILE HA 5.00 (# 9993:25 Unique) &rst ixpk= 9993, iat= -1, 896, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 900, 901, 902, &end # # 79 SER HN 79 SER HA 5.00 (# 10085:25 Unique) &rst ixpk= 10085, iat=1144,1146, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 25-2:10086 20 SER HA 5.00 (# 10086:25 Single Ambig) &rst ixpk= 10086, iat= -1, 289, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 305, 280, &end # # 79 SER HB1 79 SER HA 3.30 (# 10091:25 Unique) &rst ixpk= 10091, iat= -1,1146, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1=1148,1149, &end # # 0 AMB 25-2:10093 0 AMB 25-1:10093 6.00 (# 10093:25 Double Ambig) &rst ixpk= 10093, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1= 393, 394,1124,1125, igr2= 289,1146, &end # # 0 AMB 25-2:10095 20 SER HA 6.00 (# 10095:25 Single Ambig) &rst ixpk= 10095, iat= -1, 289, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1=1043, 282, 283, &end # # 37 SER HN 37 SER HA 5.00 (# 10171:25 Unique) &rst ixpk= 10171, iat= 506, 508, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 38 GLY HN 37 SER HA 6.00 (# 10175:25 Unique) &rst ixpk= 10175, iat= 517, 508, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 20 SER HN 20 SER HA 5.00 (# 10178:25 Unique) &rst ixpk= 10178, iat= 287, 289, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 25-2:10181 20 SER HA 3.30 (# 10181:25 Single Ambig) &rst ixpk= 10181, iat= -1, 289, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 291,1060,1061, &end # # 76 VAL HB 76 VAL HA 2.70 (# 10295:25 Unique) &rst ixpk= 10295, iat=1093,1091, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 76 VAL MGX 76 VAL HA 3.30 (# 10296:25 Unique) &rst ixpk= 10296, iat= -1,1091, r1= 1.30, r2= 1.80, r3= 4.45, r4= 4.95, igr1=1095,1096,1097,1099,1100,1101, &end # # 76 VAL HN 76 VAL HA 5.00 (# 10297:25 Unique) &rst ixpk= 10297, iat=1089,1091, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 77 GLU HN 76 VAL HA 3.30 (# 10298:25 Unique) &rst ixpk= 10298, iat=1105,1091, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 77 GLU HG1 76 VAL HA 6.00 (# 10299:25 Unique) &rst ixpk= 10299, iat= -1,1091, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1=1112,1113, &end # # 68 ASN HN 67 CYS HA 5.00 (# 10300:25 Unique) &rst ixpk= 10300, iat= 971, 963, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 67 CYS HN 67 CYS HA 5.00 (# 10302:25 Unique) &rst ixpk= 10302, iat= 961, 963, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 25-2:10304 67 CYS HA 5.00 (# 10304:25 Single Ambig) &rst ixpk= 10304, iat= -1, 963, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 307, 957,1019, 973, &end # # 23 LYS HA 67 CYS HA 5.00 (# 10305:25 Unique) &rst ixpk= 10305, iat= 317, 963, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 67 CYS HB3 67 CYS HA 5.00 (# 10308:25 Unique) &rst ixpk= 10308, iat= 966, 963, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 68 ASN HB1 67 CYS HA 5.00 (# 10309:25 Unique) &rst ixpk= 10309, iat= -1, 963, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 975, 976, &end # # 67 CYS HB2 67 CYS HA 5.00 (# 10310:25 Unique) &rst ixpk= 10310, iat= 965, 963, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 23 LYS QB 67 CYS HA 3.30 (# 10311:25 Unique) &rst ixpk= 10311, iat= -1, 963, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 319, 320, &end # # 23 LYS HG1 67 CYS HA 5.00 (# 10312:25 Unique) &rst ixpk= 10312, iat= -1, 963, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 322, 323, &end # # 0 AMB 25-2:10398 40 VAL HA 5.00 (# 10398:25 Single Ambig) &rst ixpk= 10398, iat= -1, 543, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 561, 562, 528, 728, &end # # 0 AMB 25-2:10484 40 VAL HA 5.00 (# 10484:25 Single Ambig) &rst ixpk= 10484, iat= -1, 543, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 541, 574, &end # # 41 GLN HN 40 VAL HA 3.30 (# 10485:25 Unique) &rst ixpk= 10485, iat= 557, 543, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 39 GLN HA 40 VAL HA 5.00 (# 10486:25 Unique) &rst ixpk= 10486, iat= 526, 543, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 25-2:10489 40 VAL HA 2.70 (# 10489:25 Single Ambig) &rst ixpk= 10489, iat= -1, 543, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr1= 545, 759, &end # # 40 VAL MG1 40 VAL HA 3.30 (# 10490:25 Unique) &rst ixpk= 10490, iat= -1, 543, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 547, 548, 549, &end # # 40 VAL MG2 40 VAL HA 5.00 (# 10491:25 Unique) &rst ixpk= 10491, iat= -1, 543, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 551, 552, 553, &end # # 62 LEU HG 61 THR HA 5.00 (# 10675:25 Unique) &rst ixpk= 10675, iat= 882, 863, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 69 LYS HN 69 LYS HA 5.00 (# 10706:25 Unique) &rst ixpk= 10706, iat= 985, 987, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 25-2:10707 69 LYS HA 5.00 (# 10707:25 Single Ambig) &rst ixpk= 10707, iat= -1, 987, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1007,1017, &end # # 0 AMB 25-2:10709 69 LYS HA 3.30 (# 10709:25 Single Ambig) &rst ixpk= 10709, iat= -1, 987, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 995, 996, 990, &end # # 69 LYS HG2 69 LYS HA 3.30 (# 10710:25 Unique) &rst ixpk= 10710, iat= -1, 987, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 992, 993, &end # # 16 VAL MG1 69 LYS HA 6.00 (# 10711:25 manually assigned) &rst ixpk= 10711, iat= -1, 987, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 243, 244, 245, &end # # 0 AMB 25-2:10738 61 THR HA 5.00 (# 10738:25 Single Ambig) &rst ixpk= 10738, iat= -1, 863, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 403, 894, &end # # 30 THR HG21 61 THR HA 5.00 (# 10739:25 Unique) &rst ixpk= 10739, iat= -1, 863, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 426, 427, 428, &end # # 0 AMB 25-2:10741 61 THR HA 8.00 (# 10741:25 Single Ambig) &rst ixpk= 10741, iat= 472, 863, r1= 1.30, r2= 1.80, r3= 8.00, r4= 8.50, &end # # 8 ILE HN 8 ILE HA 5.00 (# 10774:25 Unique) &rst ixpk= 10774, iat= 119, 121, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 9 PRO HD1 8 ILE HA 3.30 (# 10775:25 Unique) &rst ixpk= 10775, iat= -1, 121, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 139, 140, &end # # 9 PRO HD2 8 ILE HA 3.30 (# 10776:25 Unique) &rst ixpk= 10776, iat= -1, 121, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 139, 140, &end # # 0 AMB 25-2:10777 8 ILE HA 5.00 (# 10777:25 Single Ambig) &rst ixpk= 10777, iat= -1, 121, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 65, 66, 142, 143, &end # # 8 ILE HB 8 ILE HA 5.00 (# 10778:25 Unique) &rst ixpk= 10778, iat= 123, 121, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 25-2:10779 8 ILE HA 5.00 (# 10779:25 Single Ambig) &rst ixpk= 10779, iat= -1, 121, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 129, 130, 86, 87, &end # # 0 AMB 25-2:10780 8 ILE HA 5.00 (# 10780:25 Single Ambig) &rst ixpk= 10780, iat= -1, 121, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 129, 130, 86, 87, &end # # 8 ILE HG21 8 ILE HA 5.00 (# 10781:25 Unique) &rst ixpk= 10781, iat= -1, 121, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 125, 126, 127, &end # # 0 AMB 25-2:10782 8 ILE HA 5.00 (# 10782:25 Single Ambig) &rst ixpk= 10782, iat= -1, 121, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 132, 133, 134, 82, 83, 84, 89, 90, 91, &end # # 60 GLY HN 59 ARG HA 5.00 (# 10787:25 Unique) &rst ixpk= 10787, iat= 854, 832, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 59 ARG HN 59 ARG HA 5.00 (# 10788:25 Unique) &rst ixpk= 10788, iat= 830, 832, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 25-2:10789 59 ARG HA 5.00 (# 10789:25 Single Ambig) &rst ixpk= 10789, iat= -1, 832, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 843, 861, &end # # 0 AMB 25-2:10793 59 ARG HA 5.00 (# 10793:25 Single Ambig) &rst ixpk= 10793, iat= -1, 832, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 840, 841, 800, &end # # 59 ARG QB 59 ARG HA 2.70 (# 10794:25 Unique) &rst ixpk= 10794, iat= -1, 832, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr1= 834, 835, &end # # 59 ARG HG1 59 ARG HA 3.30 (# 10795:25 Unique) &rst ixpk= 10795, iat= -1, 832, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 837, 838, &end # # 31 CYS HN 61 THR HA 5.00 (# 10853:25 Unique) &rst ixpk= 10853, iat= 434, 863, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 62 LEU HN 61 THR HA 3.30 (# 10854:25 Unique) &rst ixpk= 10854, iat= 875, 863, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 61 THR HN 61 THR HA 5.00 (# 10855:25 Unique) &rst ixpk= 10855, iat= 861, 863, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 25-2:10858 61 THR HA 5.00 (# 10858:25 Single Ambig) &rst ixpk= 10858, iat= -1, 863, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 422, 865, &end # # 60 GLY HA2 61 THR HA 5.00 (# 10859:25 Unique) &rst ixpk= 10859, iat= -1, 863, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 856, 857, &end # # 31 CYS HB3 61 THR HA 5.00 (# 10860:25 Unique) &rst ixpk= 10860, iat= 439, 863, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 25-2:10862 61 THR HA 5.00 (# 10862:25 Single Ambig) &rst ixpk= 10862, iat= -1, 863, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 834, 835, 408, &end # # 61 THR HG21 61 THR HA 3.30 (# 10863:25 Unique) &rst ixpk= 10863, iat= -1, 863, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 867, 868, 869, &end # # 47 PHE HN 46 PHE HA 5.00 (# 10904:25 Unique) &rst ixpk= 10904, iat= 661, 643, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 46 PHE HD1 46 PHE HA 5.00 (# 10905:25 Unique) &rst ixpk= 10905, iat= -1, 643, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 649, 657, &end # # 46 PHE HB+ 46 PHE HA 3.30 (# 10909:25 Unique) &rst ixpk= 10909, iat= -1, 643, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 645, 646, &end # # 46 PHE HB- 46 PHE HA 3.30 (# 10910:25 Unique) &rst ixpk= 10910, iat= -1, 643, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 645, 646, &end # # 74 GLY HN 73 HIS HA 5.00 (# 10967:25 Unique) &rst ixpk= 10967, iat=1058,1043, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 73 HIS HN 73 HIS HA 5.00 (# 10968:25 Unique) &rst ixpk= 10968, iat=1041,1043, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 73 HIS HD2 73 HIS HA 5.00 (# 10969:25 Unique) &rst ixpk= 10969, iat=1054,1043, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 25-2:10972 73 HIS HA 3.30 (# 10972:25 Single Ambig) &rst ixpk= 10972, iat= -1,1043, r1= 1.30, r2= 1.80, r3= 4.16, r4= 4.66, igr1=1045,1046, 300, 301, &end # # 0 AMB 25-2:11017 61 THR HA 5.00 (# 11017:25 Single Ambig) &rst ixpk= 11017, iat= -1, 863, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 840, 841, 800, &end # # 13 GLU HN 13 GLU HA 5.00 (# 11037:25 Unique) &rst ixpk= 11037, iat= 200, 202, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 75 ARG HA 13 GLU HA 5.00 (# 11038:25 Unique) &rst ixpk= 11038, iat=1067, 202, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 25-2:11040 13 GLU HA 5.00 (# 11040:25 Single Ambig) &rst ixpk= 11040, iat= -1, 202, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1075,1076, 220, &end # # 64 LYS HB+ 64 LYS HA 2.70 (# 11127:25 Unique) &rst ixpk= 11127, iat= -1, 915, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr1= 917, 918, &end # # 64 LYS HG2 64 LYS HA 5.00 (# 11128:25 Unique) &rst ixpk= 11128, iat= -1, 915, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 920, 921, &end # # 14 CYS HN 13 GLU HA 5.00 (# 11129:25 Unique) &rst ixpk= 11129, iat= 215, 202, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 14 CYS HB2 13 GLU HA 5.00 (# 11130:25 Unique) &rst ixpk= 11130, iat= 219, 202, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 13 GLU HB2 13 GLU HA 5.00 (# 11131:25 Unique) &rst ixpk= 11131, iat= -1, 202, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 204, 205, &end # # 0 AMB 25-2:11133 13 GLU HA 5.00 (# 11133:25 Single Ambig) &rst ixpk= 11133, iat= -1, 202, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1072,1073,1070, &end # # 54 PRO HG2 55 HIS HA 6.00 (# 11267:25 Unique) &rst ixpk= 11267, iat= -1, 781, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 769, 770, &end # # 55 HIS HN 55 HIS HA 5.00 (# 11269:25 Unique) &rst ixpk= 11269, iat= 779, 781, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 56 CYS HN 55 HIS HA 5.00 (# 11270:25 Unique) &rst ixpk= 11270, iat= 796, 781, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 33 THR HB 55 HIS HA 8.00 (# 11273:25 Unique) &rst ixpk= 11273, iat= 462, 781, r1= 1.30, r2= 1.80, r3= 8.00, r4= 8.50, &end # # 55 HIS HD2 55 HIS HA 5.00 (# 11277:25 Unique) &rst ixpk= 11277, iat= 792, 781, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 55 HIS HB1 55 HIS HA 5.00 (# 11278:25 Unique) &rst ixpk= 11278, iat= -1, 781, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 783, 784, &end # # 55 HIS HB2 55 HIS HA 5.00 (# 11279:25 Unique) &rst ixpk= 11279, iat= 783, 781, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 36 GLY HN 35 HIS HA 5.00 (# 11283:25 Unique) &rst ixpk= 11283, iat= 499, 484, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 35 HIS HN 35 HIS HA 5.00 (# 11284:25 Unique) &rst ixpk= 11284, iat= 482, 484, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 35 HIS HB3 35 HIS HA 5.00 (# 11286:25 Unique) &rst ixpk= 11286, iat= 487, 484, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 30 THR HG21 35 HIS HA 5.00 (# 11287:25 Unique) &rst ixpk= 11287, iat= -1, 484, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 426, 427, 428, &end # # 64 LYS HN 64 LYS HA 5.00 (# 11293:25 Unique) &rst ixpk= 11293, iat= 913, 915, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 25-2:11294 0 AMB 25-1:11294 5.00 (# 11294:25 Double Ambig) &rst ixpk= 11294, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 434, 935, igr2= 436, 915, &end # # 32 PRO HD1 31 CYS HA 5.00 (# 11299:25 Unique) &rst ixpk= 11299, iat= -1, 436, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 445, 446, &end # # 31 CYS HB2 31 CYS HA 5.00 (# 11300:25 Unique) &rst ixpk= 11300, iat= 438, 436, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 25-2:11301 0 AMB 25-1:11301 5.00 (# 11301:25 Double Ambig) &rst ixpk= 11301, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 884, 885, 886, 888, 889, 890, igr2= 436, 915, &end # # 57 GLN HN 57 GLN HA 5.00 (# 11304:25 Unique) &rst ixpk= 11304, iat= 806, 808, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 25-2:11305 0 AMB 25-1:11305 5.00 (# 11305:25 Double Ambig) &rst ixpk= 11305, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.34, r4= 7.84, igr1= 775, 282, 283, 825, 826, igr2= 808, 202, &end # # 0 AMB 25-2:11307 57 GLN HA 3.30 (# 11307:25 Single Ambig) &rst ixpk= 11307, iat= 810, 808, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 52 THR HG21 57 GLN HA 5.00 (# 11308:25 Unique) &rst ixpk= 11308, iat= -1, 808, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 747, 748, 749, &end
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