NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
16882 | 2aym | 6844 | cing | 1-original | 4 | AMBER | distance | NOE | simple |
# 43 ASN HN 42 PRO HA 2.80 (# 0:20 Unique 2.08, 2.59 A) &rst ixpk= 0, nxpk= 20, iat= 685, 681, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, rk2=20.0, rk3=20.0, ir6=1, ialtd=0, &end # # 70 ILE HN 70 ILE HA 3.50 (# 1:20 Unique 2.89, 2.90 A) &rst ixpk= 1, nxpk= 20, iat=1108,1110, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 34 GLY HN 33 PRO HA 3.50 (# 2:20 Unique 3.26, 3.43 A) &rst ixpk= 2, nxpk= 20, iat= 532, 528, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 26 SER HN 26 SER HB+ 4.50 (# 3:20 Unique 2.54, 3.09 A) &rst ixpk= 3, nxpk= 20, iat= 400, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 404, 405, &end # # 26 SER HN 26 SER HB- 4.50 (# 4:20 Unique 2.54, 3.09 A) &rst ixpk= 4, nxpk= 20, iat= 400, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 404, 405, &end # # 26 SER HN 26 SER HA 4.50 (# 5:20 Unique 2.81, 2.84 A) &rst ixpk= 5, nxpk= 20, iat= 400, 402, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 20-2:6 29 PHE HA 4.50 (# 6:20 Single Ambig) &rst ixpk= 6, nxpk= 20, iat= -1, 449, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 447, 493, 494, &end # # 4 GLU HN 3 THR HA 3.50 (# 7:20 Unique 2.20, 2.46 A) &rst ixpk= 7, nxpk= 20, iat= 45, 33, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 74 HIS HN 73 THR HA 4.50 (# 8:20 Unique 3.10, 3.49 A) &rst ixpk= 8, nxpk= 20, iat=1169,1157, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 68 PHE HN 68 PHE HA 3.50 (# 9:20 Unique 2.84, 2.86 A) &rst ixpk= 9, nxpk= 20, iat=1066,1068, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 69 LYS HN 68 PHE HA 3.50 (# 10:20 Unique 2.15, 2.19 A) &rst ixpk= 10, nxpk= 20, iat=1086,1068, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 79 THR HN 79 THR HA 4.50 (# 11:20 Unique 2.93, 2.96 A) &rst ixpk= 11, nxpk= 20, iat=1254,1256, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 80 PHE HN 79 THR HA 3.50 (# 12:20 Unique 2.28, 2.37 A) &rst ixpk= 12, nxpk= 20, iat=1268,1256, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 26 SER HN 23 MET HA 4.50 (# 13:20 Unique 3.12, 3.29 A) &rst ixpk= 13, nxpk= 20, iat= 400, 349, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 23 MET HN 23 MET HA 3.50 (# 14:20 Unique 2.82, 2.86 A) &rst ixpk= 14, nxpk= 20, iat= 347, 349, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 24 MET HN 24 MET HA 3.50 (# 15:20 Unique 2.84, 2.88 A) &rst ixpk= 15, nxpk= 20, iat= 364, 366, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 63 GLU HN 63 GLU HA 3.50 (# 16:20 Unique 2.81, 2.82 A) &rst ixpk= 16, nxpk= 20, iat= 998,1000, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 27 MET HN 27 MET HA 3.50 (# 17:20 Unique 2.81, 2.85 A) &rst ixpk= 17, nxpk= 20, iat= 411, 413, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 58 SER HN 0 AMB 20-1:18 4.50 (# 18:20 Single Ambig) &rst ixpk= 18, nxpk= 20, iat= 931, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 882, 897, &end # # 56 LEU HN 56 LEU HA 3.50 (# 19:20 Unique 2.87, 2.89 A) &rst ixpk= 19, nxpk= 20, iat= 895, 897, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 59 ASN HN 59 ASN HA 2.80 (# 20:20 Unique 2.80, 2.81 A) &rst ixpk= 20, nxpk= 20, iat= 942, 944, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 59 ASN HD2+ 59 ASN HA 4.50 (# 21:20 Unique 4.30, 4.56 A) &rst ixpk= 21, nxpk= 20, iat= -1, 944, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 951, 952, &end # # 76 MET HN 76 MET HA 3.50 (# 22:20 Unique 2.79, 2.81 A) &rst ixpk= 22, nxpk= 20, iat=1196,1198, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 77 LYS HN 76 MET HA 2.80 (# 23:20 Unique 2.21, 2.25 A) &rst ixpk= 23, nxpk= 20, iat=1213,1198, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 67 GLY HN 66 GLN HA 2.80 (# 24:20 Unique 2.16, 2.18 A) &rst ixpk= 24, nxpk= 20, iat=1059,1044, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 75 ALA HN 74 HIS HA 2.80 (# 25:20 Unique 2.13, 2.20 A) &rst ixpk= 25, nxpk= 20, iat=1186,1171, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 74 HIS HN 74 HIS HA 4.50 (# 26:20 Unique 2.97, 2.98 A) &rst ixpk= 26, nxpk= 20, iat=1169,1171, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 19 GLU HN 19 GLU HA 2.80 (# 27:20 Unique 2.83, 2.84 A) &rst ixpk= 27, nxpk= 20, iat= 289, 291, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 36 LYS HN 36 LYS HA 4.50 (# 28:20 Unique 2.97, 2.99 A) &rst ixpk= 28, nxpk= 20, iat= 559, 561, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 83 LYS HN 82 LYS HA 2.80 (# 30:20 Unique 2.23, 2.47 A) &rst ixpk= 30, nxpk= 20, iat=1320,1300, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 31 GLN HE2+ 28 LEU HA 3.50 (# 31:20 Unique 2.72, 3.39 A) &rst ixpk= 31, nxpk= 20, iat= -1, 430, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 493, 494, &end # # 5 GLN HN 4 GLU HA 2.80 (# 32:20 Unique 2.26, 2.37 A) &rst ixpk= 32, nxpk= 20, iat= 60, 47, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 3 THR HN 2 GLN HA 4.50 (# 34:20 Unique 2.21, 2.39 A) &rst ixpk= 34, nxpk= 20, iat= 31, 16, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 32 PHE HN 31 GLN HA 4.50 (# 35:20 Unique 3.46, 3.48 A) &rst ixpk= 35, nxpk= 20, iat= 498, 483, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 38 VAL HN 37 GLU HA 2.80 (# 36:20 Unique 2.33, 2.43 A) &rst ixpk= 36, nxpk= 20, iat= 596, 583, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 63 GLU HN 60 ALA HA 3.50 (# 39:20 Unique 3.24, 3.38 A) &rst ixpk= 39, nxpk= 20, iat= 998, 958, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 43 ASN HN 43 ASN HA 2.80 (# 40:20 Unique 2.17, 2.65 A) &rst ixpk= 40, nxpk= 20, iat= 685, 687, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 44 ARG HN 43 ASN HA 4.50 (# 41:20 Unique 3.30, 3.47 A) &rst ixpk= 41, nxpk= 20, iat= 699, 687, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 65 LEU HN 64 ALA HA 4.50 (# 42:20 Unique 3.59, 3.60 A) &rst ixpk= 42, nxpk= 20, iat=1023,1015, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 65 LEU HN 65 LEU HA 4.50 (# 43:20 Unique 2.97, 2.98 A) &rst ixpk= 43, nxpk= 20, iat=1023,1025, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 15 ASN HN 15 ASN HA 2.80 (# 44:20 Unique 2.20, 2.21 A) &rst ixpk= 44, nxpk= 20, iat= 227, 229, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 30 ASN HN 30 ASN HA 3.50 (# 45:20 Unique 2.78, 2.80 A) &rst ixpk= 45, nxpk= 20, iat= 467, 469, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 16 LEU HN 15 ASN HA 3.50 (# 46:20 Unique 2.81, 2.88 A) &rst ixpk= 46, nxpk= 20, iat= 241, 229, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 2 GLN HN 1 ALA HA 4.50 (# 47:20 Unique 2.20, 2.91 A) &rst ixpk= 47, nxpk= 20, iat= 14, 6, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 49 PHE HN 48 ALA HA 2.80 (# 48:20 Unique 2.52, 2.57 A) &rst ixpk= 48, nxpk= 20, iat= 781, 773, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 48 ALA HN 48 ALA HA 4.50 (# 49:20 Unique 2.89, 2.91 A) &rst ixpk= 49, nxpk= 20, iat= 771, 773, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 81 ALA HN 81 ALA HA 3.50 (# 50:20 Unique 2.89, 2.91 A) &rst ixpk= 50, nxpk= 20, iat=1288,1290, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 82 LYS HN 81 ALA HA 2.80 (# 51:20 Unique 2.19, 2.36 A) &rst ixpk= 51, nxpk= 20, iat=1298,1290, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 67 GLY HN 67 GLY HA+ 3.50 (# 52:20 Unique 2.27, 2.61 A) &rst ixpk= 52, nxpk= 20, iat=1059, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1061,1062, &end # # 15 ASN HN 14 THR HB 3.50 (# 53:20 Unique 2.32, 2.39 A) &rst ixpk= 53, nxpk= 20, iat= 227, 217, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 53 THR HN 53 THR HA 4.50 (# 54:20 Unique 2.82, 2.84 A) &rst ixpk= 54, nxpk= 20, iat= 852, 854, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 29 PHE HD 29 PHE HA 3.50 (# 55:20 Unique 2.45, 3.41 A) &rst ixpk= 55, nxpk= 20, iat= -1, 449, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 455, 463, &end # # 32 PHE HD 29 PHE HA 3.50 (# 56:20 Unique 2.47, 4.40 A) &rst ixpk= 56, nxpk= 20, iat= -1, 449, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 506, 514, &end # # 0 AMB 20-2:57 0 AMB 20-1:57 3.50 (# 57:20 Double Ambig) &rst ixpk= 57, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1042,1013, igr2=1044,1000, &end # # 57 GLN HN 57 GLN HA 4.50 (# 58:20 Unique 2.89, 2.91 A) &rst ixpk= 58, nxpk= 20, iat= 914, 916, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 66 GLN HN 66 GLN HA 4.50 (# 59:20 Unique 2.83, 2.86 A) &rst ixpk= 59, nxpk= 20, iat=1042,1044, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 15 ASN HD2- 74 HIS HA 3.50 (# 60:20 Unique 2.61, 3.14 A) &rst ixpk= 60, nxpk= 20, iat= -1,1171, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 236, 237, &end # # 20 THR HN 19 GLU HA 4.50 (# 61:20 Unique 3.33, 3.42 A) &rst ixpk= 61, nxpk= 20, iat= 304, 291, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 20-2:62 25 LEU HA 3.50 (# 62:20 Single Ambig) &rst ixpk= 62, nxpk= 20, iat= -1, 383, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 381, 457, 461, &end # # 28 LEU HN 28 LEU HA 3.50 (# 63:20 Unique 2.85, 2.87 A) &rst ixpk= 63, nxpk= 20, iat= 428, 430, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 31 GLN HN 31 GLN HA 2.80 (# 65:20 Unique 2.82, 2.82 A) &rst ixpk= 65, nxpk= 20, iat= 481, 483, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 61 ALA HN 60 ALA HA 3.50 (# 66:20 Unique 3.55, 3.55 A) &rst ixpk= 66, nxpk= 20, iat= 966, 958, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 60 ALA HN 60 ALA HA 3.50 (# 67:20 Unique 2.84, 2.84 A) &rst ixpk= 67, nxpk= 20, iat= 956, 958, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 64 ALA HN 64 ALA HA 3.50 (# 68:20 Unique 2.83, 2.83 A) &rst ixpk= 68, nxpk= 20, iat=1013,1015, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 20 THR HN 20 THR HB 3.50 (# 69:20 Unique 2.60, 2.65 A) &rst ixpk= 69, nxpk= 20, iat= 304, 308, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 20 THR HN 20 THR HA 3.50 (# 70:20 Unique 2.85, 2.87 A) &rst ixpk= 70, nxpk= 20, iat= 304, 306, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 21 ASN HN 20 THR HA 2.80 (# 71:20 Unique 2.25, 2.31 A) &rst ixpk= 71, nxpk= 20, iat= 318, 306, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 35 PHE HN 33 PRO HA 4.50 (# 74:20 Unique 4.02, 4.19 A) &rst ixpk= 74, nxpk= 20, iat= 539, 528, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 80 PHE HD 59 ASN HA 5.50 (# 75:20 Unique 4.65, 5.65 A) &rst ixpk= 75, nxpk= 20, iat= -1, 944, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1276,1284, &end # # 25 LEU HN 22 GLU HA 4.50 (# 76:20 Unique 3.51, 3.66 A) &rst ixpk= 76, nxpk= 20, iat= 381, 334, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 35 PHE HN 34 GLY HA+ 4.50 (# 77:20 Unique 3.07, 3.34 A) &rst ixpk= 77, nxpk= 20, iat= 539, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 534, 535, &end # # 0 AMB 20-2:78 0 AMB 20-1:78 4.50 (# 78:20 Double Ambig) &rst ixpk= 78, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1= 926, 927, 840, 848, igr2= 534, 535, 534, 535, &end # # 32 PHE HD 32 PHE HB+ 4.50 (# 79:20 Unique 2.33, 3.10 A) &rst ixpk= 79, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 506, 514, igr2= 502, 503, &end # # 32 PHE HN 32 PHE HB+ 4.50 (# 80:20 Unique 2.60, 3.19 A) &rst ixpk= 80, nxpk= 20, iat= 498, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 502, 503, &end # # 77 LYS HN 15 ASN HB+ 4.50 (# 81:20 Unique 3.04, 3.86 A) &rst ixpk= 81, nxpk= 20, iat=1213, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 231, 232, &end # # 15 ASN HD2+ 15 ASN HB+ 3.50 (# 82:20 Unique 2.21, 3.26 A) &rst ixpk= 82, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 236, 237, igr2= 231, 232, &end # # 35 PHE HE 29 PHE HA 5.50 (# 83:20 Unique 5.82, 6.23 A) &rst ixpk= 83, nxpk= 20, iat= -1, 449, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 549, 553, &end # # 32 PHE HZ 29 PHE HA 4.50 (# 84:20 Unique 4.46, 4.51 A) &rst ixpk= 84, nxpk= 20, iat= 510, 449, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 32 PHE HE 29 PHE HA 5.50 (# 85:20 Unique 2.27, 4.21 A) &rst ixpk= 85, nxpk= 20, iat= -1, 449, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 508, 512, &end # # 28 LEU HN 25 LEU HA 4.50 (# 86:20 Unique 2.99, 3.16 A) &rst ixpk= 86, nxpk= 20, iat= 428, 383, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 30 ASN HD2+ 27 MET HA 4.50 (# 87:20 Unique 3.23, 4.76 A) &rst ixpk= 87, nxpk= 20, iat= -1, 413, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 476, 477, &end # # 37 GLU HN 36 LYS HA 4.50 (# 88:20 Unique 3.66, 3.69 A) &rst ixpk= 88, nxpk= 20, iat= 581, 561, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 37 GLU HN 37 GLU HA 3.50 (# 89:20 Unique 2.91, 2.95 A) &rst ixpk= 89, nxpk= 20, iat= 581, 583, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 35 PHE HD 30 ASN HA 3.50 (# 90:20 Unique 2.16, 4.04 A) &rst ixpk= 90, nxpk= 20, iat= -1, 469, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 547, 555, &end # # 30 ASN HD2+ 30 ASN HA 5.50 (# 91:20 Unique 2.63, 4.21 A) &rst ixpk= 91, nxpk= 20, iat= -1, 469, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 476, 477, &end # # 0 AMB 20-2:92 0 AMB 20-1:92 4.50 (# 92:20 Double Ambig) &rst ixpk= 92, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 72, 73, 114, 115, igr2=1300,1322, &end # # 35 PHE HE 37 GLU HA 3.50 (# 94:20 Unique 3.12, 4.31 A) &rst ixpk= 94, nxpk= 20, iat= -1, 583, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 549, 553, &end # # 35 PHE HZ 37 GLU HA 4.50 (# 95:20 Unique 2.75, 3.46 A) &rst ixpk= 95, nxpk= 20, iat= 551, 583, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 57 GLN HN 56 LEU HA 4.50 (# 96:20 Unique 3.57, 3.59 A) &rst ixpk= 96, nxpk= 20, iat= 914, 897, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 20-2:97 0 AMB 20-1:97 4.50 (# 97:20 Double Ambig) &rst ixpk= 97, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 114, 115, 114, 115, igr2=1300,1322, &end # # 15 ASN HD2- 15 ASN HB+ 4.50 (# 98:20 Unique 2.21, 3.26 A) &rst ixpk= 98, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 236, 237, igr2= 231, 232, &end # # 58 SER HG 9 GLN HA 3.50 (# 99:20 Unique 2.22, 2.27 A) &rst ixpk= 99, nxpk= 20, iat= 938, 121, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 58 SER HG 55 GLU HA 3.50 (# 100:20 Unique 2.38, 2.51 A) &rst ixpk= 100, nxpk= 20, iat= 938, 882, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 14 THR HA 14 THR HB 3.50 (# 101:20 Unique 2.51, 2.55 A) &rst ixpk= 101, nxpk= 20, iat= 215, 217, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 32 PHE HA 33 PRO HD+ 4.50 (# 103:20 Unique 2.03, 2.34 A) &rst ixpk= 103, nxpk= 20, iat= 500, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 519, 520, &end # # 76 MET HN 69 LYS HA 5.50 (# 106:20 Unique 3.49, 3.56 A) &rst ixpk= 106, nxpk= 20, iat=1196,1088, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 76 MET HN 75 ALA HA 4.50 (# 107:20 Unique 2.15, 2.18 A) &rst ixpk= 107, nxpk= 20, iat=1196,1188, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 34 GLY HN 34 GLY HA- 4.50 (# 108:20 Unique 2.44, 2.74 A) &rst ixpk= 108, nxpk= 20, iat= 532, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 534, 535, &end # # 48 ALA HN 47 ILE HA 3.50 (# 109:20 Unique 2.33, 2.41 A) &rst ixpk= 109, nxpk= 20, iat= 771, 754, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 36 LYS HN 52 PHE HA 3.50 (# 110:20 Unique 2.29, 2.51 A) &rst ixpk= 110, nxpk= 20, iat= 559, 834, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:111 0 AMB 20-1:111 3.50 (# 111:20 Double Ambig) &rst ixpk= 111, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1288, 227,1268, igr2=1270, 215, &end # # 53 THR HN 52 PHE HA 3.50 (# 112:20 Unique 2.20, 2.26 A) &rst ixpk= 112, nxpk= 20, iat= 852, 834, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 52 PHE HN 51 GLU HA 3.50 (# 113:20 Unique 2.13, 2.18 A) &rst ixpk= 113, nxpk= 20, iat= 832, 819, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 13 LEU HN 12 PHE HA 2.80 (# 114:20 Unique 2.18, 2.22 A) &rst ixpk= 114, nxpk= 20, iat= 194, 176, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 14 THR HN 13 LEU HA 2.80 (# 115:20 Unique 2.18, 2.23 A) &rst ixpk= 115, nxpk= 20, iat= 213, 196, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 11 LEU HN 10 ILE HA 4.50 (# 119:20 Unique 2.17, 2.21 A) &rst ixpk= 119, nxpk= 20, iat= 155, 138, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 55 GLU HN 54 THR HA 4.50 (# 120:20 Unique 2.12, 2.16 A) &rst ixpk= 120, nxpk= 20, iat= 880, 868, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 12 PHE HN 11 LEU HA 4.50 (# 121:20 Unique 2.14, 2.23 A) &rst ixpk= 121, nxpk= 20, iat= 174, 157, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 41 VAL HN 41 VAL HA 4.50 (# 122:20 Unique 2.90, 2.95 A) &rst ixpk= 122, nxpk= 20, iat= 655, 657, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 55 GLU HN 55 GLU HA 4.50 (# 123:20 Unique 2.81, 2.83 A) &rst ixpk= 123, nxpk= 20, iat= 880, 882, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 41 VAL HN 40 LEU HA 3.50 (# 124:20 Unique 2.20, 2.37 A) &rst ixpk= 124, nxpk= 20, iat= 655, 638, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 55 GLU HN 54 THR HB 4.50 (# 125:20 Unique 2.63, 2.74 A) &rst ixpk= 125, nxpk= 20, iat= 880, 870, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 9 GLN HN 9 GLN HA 4.50 (# 126:20 Unique 2.86, 2.89 A) &rst ixpk= 126, nxpk= 20, iat= 119, 121, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 18 GLU HN 17 PRO HA 2.80 (# 127:20 Unique 2.26, 2.33 A) &rst ixpk= 127, nxpk= 20, iat= 274, 270, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 18 GLU HN 18 GLU HA 3.50 (# 128:20 Unique 2.79, 2.84 A) &rst ixpk= 128, nxpk= 20, iat= 274, 276, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 19 GLU HN 18 GLU HA 4.50 (# 129:20 Unique 3.37, 3.47 A) &rst ixpk= 129, nxpk= 20, iat= 289, 276, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 23 MET HN 22 GLU HA 4.50 (# 130:20 Unique 3.52, 3.55 A) &rst ixpk= 130, nxpk= 20, iat= 347, 334, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 67 GLY HN 67 GLY HA- 3.50 (# 131:20 Unique 2.27, 2.61 A) &rst ixpk= 131, nxpk= 20, iat=1059, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1061,1062, &end # # 62 LYS HN 62 LYS HA 3.50 (# 132:20 Unique 2.83, 2.84 A) &rst ixpk= 132, nxpk= 20, iat= 976, 978, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 68 PHE HN 68 PHE HB+ 3.50 (# 133:20 Unique 2.37, 2.49 A) &rst ixpk= 133, nxpk= 20, iat=1066, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1070,1071, &end # # 0 AMB 20-2:134 62 LYS HA 4.50 (# 134:20 Single Ambig) &rst ixpk= 134, nxpk= 20, iat= -1, 978, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1042,1013, &end # # 20 THR HN 18 GLU HA 5.50 (# 135:20 Unique 3.18, 3.45 A) &rst ixpk= 135, nxpk= 20, iat= 304, 276, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 52 PHE HD 58 SER HA 4.50 (# 136:20 Unique 3.48, 3.81 A) &rst ixpk= 136, nxpk= 20, iat= -1, 933, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 840, 848, &end # # 39 ARG HE 39 ARG HD- 4.50 (# 137:20 Unique 2.24, 2.65 A) &rst ixpk= 137, nxpk= 20, iat= 625, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 622, 623, &end # # 0 AMB 20-2:138 0 AMB 20-1:138 4.50 (# 138:20 Double Ambig) &rst ixpk= 138, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1= 114, 115,1276,1284, igr2= 109, 110, 109, 110, &end # # 21 ASN HD2+ 21 ASN HB+ 4.50 (# 139:20 Unique 2.24, 3.30 A) &rst ixpk= 139, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 327, 328, igr2= 322, 323, &end # # 0 AMB 20-2:140 0 AMB 20-1:140 4.50 (# 140:20 Double Ambig) &rst ixpk= 140, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1=1276,1284, 114, 115, igr2=1272,1273,1272,1273, &end # # 32 PHE HD 0 AMB 20-1:141 3.50 (# 141:20 Single Ambig) &rst ixpk= 141, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 506, 514, igr2= 502, 503, 543, 544, &end # # 35 PHE HN 0 AMB 20-1:142 3.50 (# 142:20 Single Ambig) &rst ixpk= 142, nxpk= 20, iat= 539, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr2= 543, 544, 502, 503, &end # # 32 PHE HN 0 AMB 20-1:144 4.50 (# 144:20 Single Ambig) &rst ixpk= 144, nxpk= 20, iat= 498, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2= 502, 503, 543, 544, &end # # 58 SER HN 58 SER HA 4.50 (# 145:20 Unique 2.80, 2.85 A) &rst ixpk= 145, nxpk= 20, iat= 931, 933, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 43 ASN HN 43 ASN HB+ 4.50 (# 146:20 Unique 2.79, 3.33 A) &rst ixpk= 146, nxpk= 20, iat= 685, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 689, 690, &end # # 43 ASN HN 43 ASN HB- 4.50 (# 147:20 Unique 2.79, 3.33 A) &rst ixpk= 147, nxpk= 20, iat= 685, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 689, 690, &end # # 0 AMB 20-2:148 0 AMB 20-1:148 3.50 (# 148:20 Double Ambig) &rst ixpk= 148, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 801, 781, igr2= 785, 786, 785, 786, &end # # 49 PHE HN 49 PHE HB- 3.50 (# 149:20 Unique 2.61, 3.24 A) &rst ixpk= 149, nxpk= 20, iat= 781, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 785, 786, &end # # 53 THR HN 0 AMB 20-1:152 4.50 (# 152:20 Single Ambig) &rst ixpk= 152, nxpk= 20, iat= 852, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2= 572, 573, 572, 573, &end # # 80 PHE HN 80 PHE HB- 4.50 (# 153:20 Unique 2.26, 2.97 A) &rst ixpk= 153, nxpk= 20, iat=1268, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1272,1273, &end # # 22 GLU HN 21 ASN HB+ 3.50 (# 154:20 Unique 2.28, 3.70 A) &rst ixpk= 154, nxpk= 20, iat= 332, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 322, 323, &end # # 46 ASP HN 46 ASP HB+ 4.50 (# 156:20 Unique 2.11, 2.99 A) &rst ixpk= 156, nxpk= 20, iat= 740, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 744, 745, &end # # 12 PHE HN 12 PHE HB- 4.50 (# 157:20 Unique 2.40, 2.80 A) &rst ixpk= 157, nxpk= 20, iat= 174, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 178, 179, &end # # 9 GLN HN 0 AMB 20-1:158 3.50 (# 158:20 Single Ambig) &rst ixpk= 158, nxpk= 20, iat= 119, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr2= 126, 127, 126, 127, &end # # 22 GLU HN 0 AMB 20-1:160 3.50 (# 160:20 Single Ambig) &rst ixpk= 160, nxpk= 20, iat= 332, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr2= 339, 340, 339, 340, &end # # 55 GLU HN 0 AMB 20-1:161 4.50 (# 161:20 Single Ambig) &rst ixpk= 161, nxpk= 20, iat= 880, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2= 126, 127, 126, 127, &end # # 76 MET HN 76 MET HB+ 4.50 (# 162:20 Unique 2.27, 2.43 A) &rst ixpk= 162, nxpk= 20, iat=1196, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1200,1201, &end # # 76 MET HN 76 MET HB- 4.50 (# 163:20 Unique 2.27, 2.43 A) &rst ixpk= 163, nxpk= 20, iat=1196, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1200,1201, &end # # 46 ASP HN 46 ASP HB- 4.50 (# 164:20 Unique 2.11, 2.99 A) &rst ixpk= 164, nxpk= 20, iat= 740, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 744, 745, &end # # 34 GLY HN 33 PRO HB+ 4.50 (# 166:20 Unique 3.28, 4.17 A) &rst ixpk= 166, nxpk= 20, iat= 532, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 525, 526, &end # # 15 ASN HN 15 ASN HB- 4.50 (# 167:20 Unique 3.01, 3.36 A) &rst ixpk= 167, nxpk= 20, iat= 227, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 231, 232, &end # # 22 GLU HN 22 GLU HB+ 3.50 (# 168:20 Unique 2.17, 2.41 A) &rst ixpk= 168, nxpk= 20, iat= 332, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 336, 337, &end # # 41 VAL HN 41 VAL HB 4.50 (# 170:20 Unique 2.38, 2.54 A) &rst ixpk= 170, nxpk= 20, iat= 655, 659, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 41 VAL HN 40 LEU HB+ 4.50 (# 172:20 Unique 2.08, 3.03 A) &rst ixpk= 172, nxpk= 20, iat= 655, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 640, 641, &end # # 41 VAL HN 40 LEU HB- 4.50 (# 173:20 Unique 2.08, 3.03 A) &rst ixpk= 173, nxpk= 20, iat= 655, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 640, 641, &end # # 78 ILE HN 78 ILE HB 4.50 (# 174:20 Unique 2.58, 2.66 A) &rst ixpk= 174, nxpk= 20, iat=1235,1239, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 41 VAL HN 40 LEU MDX 4.50 (# 175:20 Unique 3.60, 4.93 A) &rst ixpk= 175, nxpk= 20, iat= 655, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 645, 646, 647, 649, 650, 651, &end # # 22 GLU HN 40 LEU MDX 3.50 (# 176:20 Unique 2.11, 4.04 A) &rst ixpk= 176, nxpk= 20, iat= 332, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 645, 646, 647, 649, 650, 651, &end # # 79 THR HN 13 LEU MDX 4.50 (# 177:20 Unique 3.14, 5.77 A) &rst ixpk= 177, nxpk= 20, iat=1254, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 203, 204, 205, 207, 208, 209, &end # # 12 PHE HN 13 LEU MDX 4.50 (# 178:20 Unique 3.55, 5.99 A) &rst ixpk= 178, nxpk= 20, iat= 174, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 203, 204, 205, 207, 208, 209, &end # # 78 ILE HN 0 AMB 20-1:179 4.50 (# 179:20 Single Ambig) &rst ixpk= 179, nxpk= 20, iat=1235, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2=1220,1221,1220,1221, &end # # 0 AMB 20-2:180 79 THR MG2 4.50 (# 180:20 Single Ambig) &rst ixpk= 180, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1235, 174, igr2=1260,1261,1262, &end # # 79 THR HN 79 THR MG2 4.50 (# 181:20 Unique 4.04, 4.72 A) &rst ixpk= 181, nxpk= 20, iat=1254, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1260,1261,1262, &end # # 39 ARG HN 38 VAL MGX 3.50 (# 182:20 Unique 2.26, 4.10 A) &rst ixpk= 182, nxpk= 20, iat= 612, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 602, 603, 604, 606, 607, 608, &end # # 26 SER HN 38 VAL MGX 3.50 (# 183:20 Unique 2.86, 4.47 A) &rst ixpk= 183, nxpk= 20, iat= 400, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 602, 603, 604, 606, 607, 608, &end # # 39 ARG HN 38 VAL MGY 3.50 (# 184:20 Unique 2.26, 4.10 A) &rst ixpk= 184, nxpk= 20, iat= 612, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 602, 603, 604, 606, 607, 608, &end # # 26 SER HN 38 VAL MGY 4.50 (# 185:20 Unique 2.86, 4.47 A) &rst ixpk= 185, nxpk= 20, iat= 400, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 602, 603, 604, 606, 607, 608, &end # # 41 VAL HN 0 AMB 20-1:186 2.80 (# 186:20 Single Ambig) &rst ixpk= 186, nxpk= 20, iat= 655, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr2= 661, 662, 663, 665, 666, 667, 661, 662, 663, 665, 666, 667, &end # # 55 GLU HN 54 THR MG2 4.50 (# 187:20 Unique 3.23, 4.08 A) &rst ixpk= 187, nxpk= 20, iat= 880, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 872, 873, 874, &end # # 12 PHE HN 81 ALA MB 4.50 (# 188:20 Unique 3.04, 4.44 A) &rst ixpk= 188, nxpk= 20, iat= 174, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1292,1293,1294, &end # # 76 MET HN 75 ALA MB 3.50 (# 189:20 Unique 3.38, 4.01 A) &rst ixpk= 189, nxpk= 20, iat=1196, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2=1190,1191,1192, &end # # 11 LEU HN 10 ILE MG2 3.50 (# 190:20 Unique 2.44, 3.39 A) &rst ixpk= 190, nxpk= 20, iat= 155, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 142, 143, 144, &end # # 78 ILE HN 78 ILE MD1 4.50 (# 191:20 Unique 4.38, 5.03 A) &rst ixpk= 191, nxpk= 20, iat=1235, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1248,1249,1250, &end # # 41 VAL HN 40 LEU MDY 3.50 (# 192:20 Unique 3.60, 4.93 A) &rst ixpk= 192, nxpk= 20, iat= 655, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 645, 646, 647, 649, 650, 651, &end # # 15 ASN HN 14 THR MG2 4.50 (# 193:20 Unique 3.77, 4.45 A) &rst ixpk= 193, nxpk= 20, iat= 227, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 219, 220, 221, &end # # 51 GLU HN 50 VAL MGY 3.50 (# 194:20 Unique 2.49, 4.07 A) &rst ixpk= 194, nxpk= 20, iat= 817, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 807, 808, 809, 811, 812, 813, &end # # 50 VAL HN 50 VAL MGX 2.80 (# 195:20 Unique 3.00, 4.27 A) &rst ixpk= 195, nxpk= 20, iat= 801, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 807, 808, 809, 811, 812, 813, &end # # 83 LYS HN 0 AMB 20-1:196 4.50 (# 196:20 Single Ambig) &rst ixpk= 196, nxpk= 20, iat=1320, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2=1327,1328,1327,1328, &end # # 0 AMB 20-2:197 0 AMB 20-1:197 5.50 (# 197:20 Double Ambig) &rst ixpk= 197, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1=1320, 60, igr2=1305,1306,1305,1306, &end # # 49 PHE HN 48 ALA MB 3.50 (# 198:20 Unique 2.20, 3.13 A) &rst ixpk= 198, nxpk= 20, iat= 781, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 775, 776, 777, &end # # 53 THR HN 53 THR MG2 4.50 (# 199:20 Unique 4.21, 4.38 A) &rst ixpk= 199, nxpk= 20, iat= 852, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 858, 859, 860, &end # # 80 PHE HN 79 THR MG2 4.50 (# 200:20 Unique 2.36, 3.58 A) &rst ixpk= 200, nxpk= 20, iat=1268, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1260,1261,1262, &end # # 38 VAL HN 38 VAL MGX 3.50 (# 201:20 Unique 2.76, 4.15 A) &rst ixpk= 201, nxpk= 20, iat= 596, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 602, 603, 604, 606, 607, 608, &end # # 81 ALA HN 81 ALA MB 2.80 (# 202:20 Unique 2.48, 2.95 A) &rst ixpk= 202, nxpk= 20, iat=1288, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2=1292,1293,1294, &end # # 82 LYS HN 81 ALA MB 3.50 (# 203:20 Unique 2.34, 3.41 A) &rst ixpk= 203, nxpk= 20, iat=1298, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2=1292,1293,1294, &end # # 67 GLY HN 75 ALA MB 5.50 (# 204:20 Unique 3.68, 4.95 A) &rst ixpk= 204, nxpk= 20, iat=1059, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2=1190,1191,1192, &end # # 13 LEU HN 13 LEU MDY 4.50 (# 205:20 Unique 3.43, 4.76 A) &rst ixpk= 205, nxpk= 20, iat= 194, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 203, 204, 205, 207, 208, 209, &end # # 40 LEU HN 40 LEU MDX 3.50 (# 206:20 Unique 3.32, 4.62 A) &rst ixpk= 206, nxpk= 20, iat= 636, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 645, 646, 647, 649, 650, 651, &end # # 13 LEU HN 13 LEU MDX 4.50 (# 207:20 Unique 3.43, 4.76 A) &rst ixpk= 207, nxpk= 20, iat= 194, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 203, 204, 205, 207, 208, 209, &end # # 14 THR HN 13 LEU MDX 4.50 (# 208:20 Unique 4.35, 5.33 A) &rst ixpk= 208, nxpk= 20, iat= 213, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 203, 204, 205, 207, 208, 209, &end # # 0 AMB 20-2:209 11 LEU MDY 4.50 (# 209:20 Single Ambig) &rst ixpk= 209, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1=1288,1268, igr2= 164, 165, 166, 168, 169, 170, &end # # 15 ASN HN 16 LEU MDX 5.50 (# 210:20 Unique 5.07, 6.21 A) &rst ixpk= 210, nxpk= 20, iat= 227, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 250, 251, 252, 254, 255, 256, &end # # 49 PHE HN 40 LEU MDY 4.50 (# 211:20 Unique 3.62, 6.34 A) &rst ixpk= 211, nxpk= 20, iat= 781, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 645, 646, 647, 649, 650, 651, &end # # 40 LEU HN 40 LEU MDY 3.50 (# 212:20 Unique 3.32, 4.62 A) &rst ixpk= 212, nxpk= 20, iat= 636, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 645, 646, 647, 649, 650, 651, &end # # 49 PHE HN 38 VAL MGY 4.50 (# 213:20 Unique 3.34, 5.81 A) &rst ixpk= 213, nxpk= 20, iat= 781, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 602, 603, 604, 606, 607, 608, &end # # 38 VAL HN 38 VAL MGY 3.50 (# 214:20 Unique 2.76, 4.15 A) &rst ixpk= 214, nxpk= 20, iat= 596, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 602, 603, 604, 606, 607, 608, &end # # 49 PHE HN 0 AMB 20-1:215 4.50 (# 215:20 Single Ambig) &rst ixpk= 215, nxpk= 20, iat= 781, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr2= 661, 662, 663, 665, 666, 667, 661, 662, 663, 665, 666, 667, &end # # 0 AMB 20-2:216 10 ILE MG2 3.50 (# 216:20 Single Ambig) &rst ixpk= 216, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 801,1288, igr2= 142, 143, 144, &end # # 15 ASN HN 47 ILE MG2 4.50 (# 217:20 Unique 2.88, 4.01 A) &rst ixpk= 217, nxpk= 20, iat= 227, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 758, 759, 760, &end # # 14 THR HN 14 THR MG2 4.50 (# 218:20 Unique 3.31, 4.06 A) &rst ixpk= 218, nxpk= 20, iat= 213, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 219, 220, 221, &end # # 12 PHE HN 11 LEU MDY 4.50 (# 219:20 Unique 3.25, 5.13 A) &rst ixpk= 219, nxpk= 20, iat= 174, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 164, 165, 166, 168, 169, 170, &end # # 22 GLU HN 40 LEU MDY 5.50 (# 220:20 Unique 2.11, 4.04 A) &rst ixpk= 220, nxpk= 20, iat= 332, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 645, 646, 647, 649, 650, 651, &end # # 0 AMB 20-2:221 78 ILE MG2 4.50 (# 221:20 Single Ambig) &rst ixpk= 221, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 174,1235, igr2=1241,1242,1243, &end # # 79 THR HN 78 ILE MG2 3.50 (# 222:20 Unique 2.52, 3.20 A) &rst ixpk= 222, nxpk= 20, iat=1254, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2=1241,1242,1243, &end # # 36 LYS HN 36 LYS HB+ 4.50 (# 224:20 Unique 2.55, 3.10 A) &rst ixpk= 224, nxpk= 20, iat= 559, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 563, 564, &end # # 36 LYS HN 36 LYS HB- 4.50 (# 225:20 Unique 2.55, 3.10 A) &rst ixpk= 225, nxpk= 20, iat= 559, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 563, 564, &end # # 70 ILE HN 70 ILE HG1+ 4.50 (# 226:20 Unique 2.13, 2.92 A) &rst ixpk= 226, nxpk= 20, iat=1108, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1118,1119, &end # # 69 LYS HN 69 LYS HB- 4.50 (# 227:20 Unique 2.42, 3.05 A) &rst ixpk= 227, nxpk= 20, iat=1086, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1090,1091, &end # # 16 LEU HN 16 LEU HG 3.50 (# 228:20 Unique 2.18, 2.23 A) &rst ixpk= 228, nxpk= 20, iat= 241, 248, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 77 LYS HN 0 AMB 20-1:229 4.50 (# 229:20 Single Ambig) &rst ixpk= 229, nxpk= 20, iat=1213, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2=1220,1221,1220,1221, &end # # 56 LEU HN 56 LEU MDX 4.50 (# 230:20 Unique 2.51, 3.93 A) &rst ixpk= 230, nxpk= 20, iat= 895, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 904, 905, 906, 908, 909, 910, &end # # 62 LYS HN 11 LEU MDX 4.50 (# 231:20 Unique 3.17, 4.68 A) &rst ixpk= 231, nxpk= 20, iat= 976, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 164, 165, 166, 168, 169, 170, &end # # 69 LYS HN 69 LYS HG+ 4.50 (# 232:20 Unique 2.16, 3.13 A) &rst ixpk= 232, nxpk= 20, iat=1086, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1093,1094, &end # # 56 LEU HN 56 LEU MDY 4.50 (# 233:20 Unique 2.51, 3.93 A) &rst ixpk= 233, nxpk= 20, iat= 895, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 904, 905, 906, 908, 909, 910, &end # # 48 ALA HN 48 ALA MB 3.50 (# 234:20 Unique 2.91, 3.48 A) &rst ixpk= 234, nxpk= 20, iat= 771, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 775, 776, 777, &end # # 0 AMB 20-2:235 16 LEU MDX 3.50 (# 235:20 Single Ambig) &rst ixpk= 235, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 241,1213, igr2= 250, 251, 252, 254, 255, 256, &end # # 77 LYS HN 14 THR MG2 5.50 (# 237:20 Unique 5.82, 6.38 A) &rst ixpk= 237, nxpk= 20, iat=1213, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 219, 220, 221, &end # # 54 THR HN 53 THR MG2 4.50 (# 238:20 Unique 3.24, 4.05 A) &rst ixpk= 238, nxpk= 20, iat= 866, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 858, 859, 860, &end # # 0 AMB 20-2:240 0 AMB 20-1:240 5.50 (# 240:20 Double Ambig) &rst ixpk= 240, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40, igr1= 447,1169, igr2= 602, 603, 604, 606, 607, 608,1161,1162,1163, &end # # 54 THR HN 54 THR MG2 3.50 (# 241:20 Unique 3.78, 4.35 A) &rst ixpk= 241, nxpk= 20, iat= 866, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 872, 873, 874, &end # # 56 LEU HN 54 THR MG2 4.50 (# 242:20 Unique 4.37, 4.91 A) &rst ixpk= 242, nxpk= 20, iat= 895, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 872, 873, 874, &end # # 44 ARG HN 41 VAL MGX 4.50 (# 243:20 Unique 2.70, 4.94 A) &rst ixpk= 243, nxpk= 20, iat= 699, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 661, 662, 663, 665, 666, 667, &end # # 65 LEU HN 61 ALA MB 4.50 (# 244:20 Unique 4.93, 5.56 A) &rst ixpk= 244, nxpk= 20, iat=1023, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 970, 971, 972, &end # # 62 LYS HN 61 ALA MB 3.50 (# 246:20 Unique 2.53, 3.40 A) &rst ixpk= 246, nxpk= 20, iat= 976, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 970, 971, 972, &end # # 75 ALA HN 75 ALA MB 2.80 (# 247:20 Unique 2.40, 2.91 A) &rst ixpk= 247, nxpk= 20, iat=1186, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2=1190,1191,1192, &end # # 0 AMB 20-2:248 75 ALA MB 4.50 (# 248:20 Single Ambig) &rst ixpk= 248, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1108,1213, igr2=1190,1191,1192, &end # # 15 ASN HD2+ 75 ALA MB 4.50 (# 249:20 Unique 3.01, 4.42 A) &rst ixpk= 249, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 236, 237, igr2=1190,1191,1192, &end # # 69 LYS HN 75 ALA MB 4.50 (# 250:20 Unique 5.04, 5.62 A) &rst ixpk= 250, nxpk= 20, iat=1086, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1190,1191,1192, &end # # 10 ILE HN 10 ILE MG2 4.50 (# 251:20 Unique 4.44, 4.81 A) &rst ixpk= 251, nxpk= 20, iat= 136, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 142, 143, 144, &end # # 48 ALA HN 47 ILE MG2 4.50 (# 252:20 Unique 4.16, 4.80 A) &rst ixpk= 252, nxpk= 20, iat= 771, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 758, 759, 760, &end # # 70 ILE HN 70 ILE MG2 4.50 (# 253:20 Unique 4.41, 4.55 A) &rst ixpk= 253, nxpk= 20, iat=1108, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1114,1115,1116, &end # # 71 THR HN 70 ILE MG2 3.50 (# 254:20 Unique 3.68, 4.39 A) &rst ixpk= 254, nxpk= 20, iat=1127, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2=1114,1115,1116, &end # # 70 ILE HN 70 ILE MD1 4.50 (# 255:20 Unique 3.58, 4.22 A) &rst ixpk= 255, nxpk= 20, iat=1108, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1121,1122,1123, &end # # 48 ALA HN 47 ILE MD1 4.50 (# 256:20 Unique 3.48, 5.13 A) &rst ixpk= 256, nxpk= 20, iat= 771, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 765, 766, 767, &end # # 0 AMB 20-2:257 0 AMB 20-1:257 4.50 (# 257:20 Double Ambig) &rst ixpk= 257, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 447, 493, 494, igr2= 432, 433, 432, 433, &end # # 10 ILE HN 10 ILE MD1 4.50 (# 258:20 Unique 3.48, 5.26 A) &rst ixpk= 258, nxpk= 20, iat= 136, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 149, 150, 151, &end # # 31 GLN HE2+ 28 LEU MDY 4.50 (# 259:20 Unique 3.32, 5.32 A) &rst ixpk= 259, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 493, 494, igr2= 437, 438, 439, 441, 442, 443, &end # # 68 PHE HN 65 LEU MDY 5.50 (# 260:20 Unique 5.19, 6.52 A) &rst ixpk= 260, nxpk= 20, iat=1066, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2=1032,1033,1034,1036,1037,1038, &end # # 65 LEU HN 65 LEU MDY 4.50 (# 261:20 Unique 3.99, 4.79 A) &rst ixpk= 261, nxpk= 20, iat=1023, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2=1032,1033,1034,1036,1037,1038, &end # # 68 PHE HN 75 ALA MB 4.50 (# 264:20 Unique 4.16, 5.32 A) &rst ixpk= 264, nxpk= 20, iat=1066, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1190,1191,1192, &end # # 68 PHE HN 77 LYS HB- 7.00 (# 265:20 Unique 6.79, 7.55 A) &rst ixpk= 265, nxpk= 20, iat=1066, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr2=1217,1218, &end # # 31 GLN HN 31 GLN HB+ 4.50 (# 272:20 Unique 2.33, 2.96 A) &rst ixpk= 272, nxpk= 20, iat= 481, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 485, 486, &end # # 0 AMB 20-2:273 0 AMB 20-1:273 4.50 (# 273:20 Double Ambig) &rst ixpk= 273, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 114, 115, 72, 73, igr2=1330,1331,1330,1331,1308,1309, &end # # 31 GLN HN 31 GLN HB- 4.50 (# 274:20 Unique 2.33, 2.96 A) &rst ixpk= 274, nxpk= 20, iat= 481, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 485, 486, &end # # 28 LEU HN 28 LEU HG 3.50 (# 275:20 Unique 2.53, 2.59 A) &rst ixpk= 275, nxpk= 20, iat= 428, 435, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 64 ALA HN 64 ALA MB 2.80 (# 276:20 Unique 2.38, 2.82 A) &rst ixpk= 276, nxpk= 20, iat=1013, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2=1017,1018,1019, &end # # 32 PHE HZ 64 ALA MB 2.80 (# 278:20 Unique 2.28, 2.95 A) &rst ixpk= 278, nxpk= 20, iat= 510, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2=1017,1018,1019, &end # # 32 PHE HE 64 ALA MB 3.50 (# 279:20 Unique 2.80, 4.09 A) &rst ixpk= 279, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 508, 512, igr2=1017,1018,1019, &end # # 8 ASN HD2+ 81 ALA MB 3.50 (# 280:20 Unique 1.91, 3.88 A) &rst ixpk= 280, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 114, 115, igr2=1292,1293,1294, &end # # 49 PHE HD 81 ALA MB 2.80 (# 282:20 Unique 2.56, 5.47 A) &rst ixpk= 282, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 789, 797, igr2=1292,1293,1294, &end # # 0 AMB 20-2:283 81 ALA MB 3.50 (# 283:20 Single Ambig) &rst ixpk= 283, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 114, 115, 791, 795, igr2=1292,1293,1294, &end # # 60 ALA HN 60 ALA MB 2.80 (# 284:20 Unique 2.54, 2.91 A) &rst ixpk= 284, nxpk= 20, iat= 956, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 960, 961, 962, &end # # 59 ASN HD2- 60 ALA MB 4.50 (# 285:20 Unique 3.53, 5.64 A) &rst ixpk= 285, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 951, 952, igr2= 960, 961, 962, &end # # 61 ALA HN 60 ALA MB 2.80 (# 286:20 Unique 2.64, 3.46 A) &rst ixpk= 286, nxpk= 20, iat= 966, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 960, 961, 962, &end # # 28 LEU HN 28 LEU HB- 3.50 (# 287:20 Unique 2.35, 3.01 A) &rst ixpk= 287, nxpk= 20, iat= 428, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 432, 433, &end # # 57 GLN HN 56 LEU HB+ 4.50 (# 288:20 Unique 2.80, 3.25 A) &rst ixpk= 288, nxpk= 20, iat= 914, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 899, 900, &end # # 57 GLN HN 56 LEU HB- 4.50 (# 289:20 Unique 2.80, 3.25 A) &rst ixpk= 289, nxpk= 20, iat= 914, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 899, 900, &end # # 66 GLN HE2- 66 GLN HG+ 4.50 (# 290:20 Unique 2.19, 3.20 A) &rst ixpk= 290, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1054,1055, igr2=1049,1050, &end # # 77 LYS HN 77 LYS HB+ 4.50 (# 291:20 Unique 2.47, 2.92 A) &rst ixpk= 291, nxpk= 20, iat=1213, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1217,1218, &end # # 77 LYS HN 77 LYS HB- 4.50 (# 292:20 Unique 2.47, 2.92 A) &rst ixpk= 292, nxpk= 20, iat=1213, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1217,1218, &end # # 63 GLU HN 63 GLU HB- 3.50 (# 293:20 Unique 2.19, 3.03 A) &rst ixpk= 293, nxpk= 20, iat= 998, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1002,1003, &end # # 63 GLU HN 63 GLU HB+ 3.50 (# 294:20 Unique 2.19, 3.03 A) &rst ixpk= 294, nxpk= 20, iat= 998, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1002,1003, &end # # 69 LYS HN 69 LYS HD+ 3.50 (# 295:20 Unique 3.09, 3.88 A) &rst ixpk= 295, nxpk= 20, iat=1086, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1096,1097, &end # # 69 LYS HN 69 LYS HB+ 3.50 (# 296:20 Unique 2.42, 3.05 A) &rst ixpk= 296, nxpk= 20, iat=1086, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1090,1091, &end # # 56 LEU HN 56 LEU HG 4.50 (# 297:20 Unique 2.29, 3.91 A) &rst ixpk= 297, nxpk= 20, iat= 895, 902, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 69 LYS HN 69 LYS HG- 4.50 (# 298:20 Unique 2.16, 3.13 A) &rst ixpk= 298, nxpk= 20, iat=1086, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1093,1094, &end # # 63 GLU HN 64 ALA MB 4.50 (# 299:20 Unique 4.93, 5.44 A) &rst ixpk= 299, nxpk= 20, iat= 998, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1017,1018,1019, &end # # 65 LEU HN 64 ALA MB 2.80 (# 300:20 Unique 2.66, 3.49 A) &rst ixpk= 300, nxpk= 20, iat=1023, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2=1017,1018,1019, &end # # 0 AMB 20-2:301 60 ALA MB 4.50 (# 301:20 Single Ambig) &rst ixpk= 301, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 942, 998, igr2= 960, 961, 962, &end # # 59 ASN HD2+ 60 ALA MB 4.50 (# 302:20 Unique 3.53, 5.64 A) &rst ixpk= 302, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 951, 952, igr2= 960, 961, 962, &end # # 0 AMB 20-2:303 28 LEU HB- 4.50 (# 303:20 Single Ambig) &rst ixpk= 303, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 447, 493, 494, igr2= 432, 433, &end # # 48 ALA HN 47 ILE HB 4.50 (# 304:20 Unique 2.48, 2.60 A) &rst ixpk= 304, nxpk= 20, iat= 771, 756, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 56 LEU HN 56 LEU HB+ 3.50 (# 305:20 Unique 2.28, 2.96 A) &rst ixpk= 305, nxpk= 20, iat= 895, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 899, 900, &end # # 56 LEU HN 56 LEU HB- 3.50 (# 306:20 Unique 2.28, 2.96 A) &rst ixpk= 306, nxpk= 20, iat= 895, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 899, 900, &end # # 10 ILE HN 10 ILE HB 3.50 (# 307:20 Unique 2.73, 2.89 A) &rst ixpk= 307, nxpk= 20, iat= 136, 140, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 71 THR HN 70 ILE HB 3.50 (# 308:20 Unique 2.50, 2.55 A) &rst ixpk= 308, nxpk= 20, iat=1127,1112, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 70 ILE HN 70 ILE HB 3.50 (# 309:20 Unique 2.42, 2.46 A) &rst ixpk= 309, nxpk= 20, iat=1108,1112, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 64 ALA HN 63 GLU HB- 4.50 (# 312:20 Unique 2.72, 3.30 A) &rst ixpk= 312, nxpk= 20, iat=1013, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1002,1003, &end # # 64 ALA HN 63 GLU HB+ 4.50 (# 313:20 Unique 2.72, 3.30 A) &rst ixpk= 313, nxpk= 20, iat=1013, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1002,1003, &end # # 10 ILE HN 0 AMB 20-1:314 3.50 (# 314:20 Single Ambig) &rst ixpk= 314, nxpk= 20, iat= 136, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr2= 126, 127, 126, 127, &end # # 0 AMB 20-2:315 0 AMB 20-1:315 3.50 (# 315:20 Double Ambig) &rst ixpk= 315, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06, igr1= 131, 132, 131, 132, igr2= 126, 127, 126, 127, &end # # 2 GLN HE2+ 2 GLN HG+ 3.50 (# 316:20 Unique 2.23, 3.44 A) &rst ixpk= 316, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 26, 27, igr2= 21, 22, &end # # 27 MET HN 0 AMB 20-1:317 3.50 (# 317:20 Single Ambig) &rst ixpk= 317, nxpk= 20, iat= 411, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr2= 415, 416, 415, 416, &end # # 63 GLU HN 63 GLU HG+ 3.50 (# 318:20 Unique 2.23, 2.98 A) &rst ixpk= 318, nxpk= 20, iat= 998, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1005,1006, &end # # 63 GLU HN 63 GLU HG- 3.50 (# 319:20 Unique 2.23, 2.98 A) &rst ixpk= 319, nxpk= 20, iat= 998, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1005,1006, &end # # 66 GLN HE2- 66 GLN HG- 4.50 (# 320:20 Unique 2.19, 3.20 A) &rst ixpk= 320, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1054,1055, igr2=1049,1050, &end # # 5 GLN HE2+ 5 GLN HG+ 3.50 (# 321:20 Unique 2.34, 3.38 A) &rst ixpk= 321, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 72, 73, igr2= 67, 68, &end # # 27 MET HN 0 AMB 20-1:322 3.50 (# 322:20 Single Ambig) &rst ixpk= 322, nxpk= 20, iat= 411, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr2= 418, 419, 418, 419, &end # # 0 AMB 20-2:325 8 ASN HB- 4.50 (# 325:20 Single Ambig) &rst ixpk= 325, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 114, 115,1276,1284, igr2= 109, 110, &end # # 59 ASN HN 0 AMB 20-1:327 3.50 (# 327:20 Single Ambig) &rst ixpk= 327, nxpk= 20, iat= 942, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr2= 946, 947, 946, 947, &end # # 0 AMB 20-2:328 0 AMB 20-1:328 3.50 (# 328:20 Double Ambig) &rst ixpk= 328, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06, igr1= 951, 952, 951, 952, igr2= 946, 947, 946, 947, &end # # 0 AMB 20-2:329 80 PHE HB- 4.50 (# 329:20 Single Ambig) &rst ixpk= 329, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1=1276,1284, 114, 115, igr2=1272,1273, &end # # 35 PHE HN 35 PHE HB- 4.50 (# 330:20 Unique 2.03, 2.53 A) &rst ixpk= 330, nxpk= 20, iat= 539, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 543, 544, &end # # 77 LYS HN 15 ASN HB- 4.50 (# 331:20 Unique 3.04, 3.86 A) &rst ixpk= 331, nxpk= 20, iat=1213, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 231, 232, &end # # 15 ASN HD2+ 15 ASN HB- 4.50 (# 332:20 Unique 2.21, 3.26 A) &rst ixpk= 332, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 236, 237, igr2= 231, 232, &end # # 43 ASN HD2+ 43 ASN HB- 3.50 (# 333:20 Unique 2.19, 3.32 A) &rst ixpk= 333, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 694, 695, igr2= 689, 690, &end # # 5 GLN HN 5 GLN HG+ 4.50 (# 334:20 Unique 3.30, 4.09 A) &rst ixpk= 334, nxpk= 20, iat= 60, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 67, 68, &end # # 23 MET HN 23 MET HG+ 4.50 (# 335:20 Unique 2.23, 3.70 A) &rst ixpk= 335, nxpk= 20, iat= 347, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 354, 355, &end # # 24 MET HN 24 MET HG- 3.50 (# 336:20 Unique 2.18, 2.95 A) &rst ixpk= 336, nxpk= 20, iat= 364, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 371, 372, &end # # 24 MET HN 24 MET HG+ 3.50 (# 337:20 Unique 2.18, 2.95 A) &rst ixpk= 337, nxpk= 20, iat= 364, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 371, 372, &end # # 68 PHE HN 68 PHE HB- 3.50 (# 338:20 Unique 2.37, 2.49 A) &rst ixpk= 338, nxpk= 20, iat=1066, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1070,1071, &end # # 30 ASN HN 30 ASN HB+ 3.50 (# 339:20 Unique 2.18, 2.59 A) &rst ixpk= 339, nxpk= 20, iat= 467, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 471, 472, &end # # 5 GLN HE2- 5 GLN HG+ 4.50 (# 340:20 Unique 2.34, 3.38 A) &rst ixpk= 340, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 72, 73, igr2= 67, 68, &end # # 28 LEU HN 0 AMB 20-1:341 3.50 (# 341:20 Single Ambig) &rst ixpk= 341, nxpk= 20, iat= 428, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr2= 418, 419, 418, 419, &end # # 25 LEU HN 0 AMB 20-1:342 4.50 (# 342:20 Single Ambig) &rst ixpk= 342, nxpk= 20, iat= 381, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2= 371, 372, 354, 355, &end # # 25 LEU HN 24 MET HG+ 4.50 (# 343:20 Unique 3.96, 4.48 A) &rst ixpk= 343, nxpk= 20, iat= 381, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 371, 372, &end # # 21 ASN HN 24 MET HG+ 4.50 (# 344:20 Unique 2.44, 3.21 A) &rst ixpk= 344, nxpk= 20, iat= 318, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 371, 372, &end # # 21 ASN HN 24 MET HG- 4.50 (# 345:20 Unique 2.44, 3.21 A) &rst ixpk= 345, nxpk= 20, iat= 318, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 371, 372, &end # # 66 GLN HN 66 GLN HB+ 4.50 (# 346:20 Unique 2.15, 2.84 A) &rst ixpk= 346, nxpk= 20, iat=1042, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1046,1047, &end # # 0 AMB 20-2:347 61 ALA HA 4.50 (# 347:20 Single Ambig) &rst ixpk= 347, nxpk= 20, iat= -1, 968, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1013, 506, 514, &end # # 32 PHE HZ 61 ALA HA 4.50 (# 348:20 Unique 2.76, 3.00 A) &rst ixpk= 348, nxpk= 20, iat= 510, 968, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 32 PHE HE 61 ALA HA 4.50 (# 349:20 Unique 3.03, 3.45 A) &rst ixpk= 349, nxpk= 20, iat= -1, 968, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 508, 512, &end # # 61 ALA HN 61 ALA HA 3.50 (# 350:20 Unique 2.85, 2.86 A) &rst ixpk= 350, nxpk= 20, iat= 966, 968, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 15 ASN HD2- 15 ASN HB- 4.50 (# 351:20 Unique 2.21, 3.26 A) &rst ixpk= 351, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 236, 237, igr2= 231, 232, &end # # 30 ASN HD2- 30 ASN HB+ 4.50 (# 352:20 Unique 2.24, 3.33 A) &rst ixpk= 352, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 476, 477, igr2= 471, 472, &end # # 65 LEU HN 61 ALA HA 5.50 (# 353:20 Unique 3.96, 4.02 A) &rst ixpk= 353, nxpk= 20, iat=1023, 968, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 62 LYS HN 61 ALA HA 4.50 (# 354:20 Unique 3.57, 3.59 A) &rst ixpk= 354, nxpk= 20, iat= 976, 968, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 36 LYS HN 0 AMB 20-1:355 5.50 (# 355:20 Single Ambig) &rst ixpk= 355, nxpk= 20, iat= 559, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr2= 572, 573, 572, 573, &end # # 66 GLN HN 66 GLN HG- 5.50 (# 356:20 Unique 2.78, 3.61 A) &rst ixpk= 356, nxpk= 20, iat=1042, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1049,1050, &end # # 21 ASN HN 24 MET HB+ 4.50 (# 358:20 Unique 2.21, 3.16 A) &rst ixpk= 358, nxpk= 20, iat= 318, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 368, 369, &end # # 25 LEU HN 24 MET HB+ 4.50 (# 360:20 Unique 2.37, 2.97 A) &rst ixpk= 360, nxpk= 20, iat= 381, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 368, 369, &end # # 57 GLN HE2+ 33 PRO HB+ 4.50 (# 361:20 Unique 4.17, 6.06 A) &rst ixpk= 361, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 926, 927, igr2= 525, 526, &end # # 80 PHE HD 62 LYS HE+ 5.50 (# 362:20 Unique 3.20, 5.87 A) &rst ixpk= 362, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1276,1284, igr2= 989, 990, &end # # 80 PHE HD 62 LYS HE- 5.50 (# 363:20 Unique 3.20, 5.87 A) &rst ixpk= 363, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1276,1284, igr2= 989, 990, &end # # 30 ASN HD2- 30 ASN HB- 3.50 (# 365:20 Unique 2.24, 3.33 A) &rst ixpk= 365, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 476, 477, igr2= 471, 472, &end # # 64 ALA HN 63 GLU HG+ 4.50 (# 367:20 Unique 2.81, 4.73 A) &rst ixpk= 367, nxpk= 20, iat=1013, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1005,1006, &end # # 25 LEU HN 0 AMB 20-1:368 5.50 (# 368:20 Single Ambig) &rst ixpk= 368, nxpk= 20, iat= 381, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr2= 339, 340, 339, 340, &end # # 2 GLN HE2- 2 GLN HG+ 3.50 (# 369:20 Unique 2.23, 3.44 A) &rst ixpk= 369, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 26, 27, igr2= 21, 22, &end # # 5 GLN HE2- 5 GLN HG- 5.50 (# 370:20 Unique 2.34, 3.38 A) &rst ixpk= 370, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 72, 73, igr2= 67, 68, &end # # 28 LEU HN 0 AMB 20-1:371 4.50 (# 371:20 Single Ambig) &rst ixpk= 371, nxpk= 20, iat= 428, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2= 415, 416, 415, 416, &end # # 59 ASN HD2- 63 GLU HG+ 4.50 (# 372:20 Unique 3.04, 4.31 A) &rst ixpk= 372, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 951, 952, igr2=1005,1006, &end # # 59 ASN HD2- 63 GLU HG- 4.50 (# 373:20 Unique 3.04, 4.31 A) &rst ixpk= 373, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 951, 952, igr2=1005,1006, &end # # 30 ASN HD2+ 30 ASN HB- 4.50 (# 375:20 Unique 2.24, 3.33 A) &rst ixpk= 375, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 476, 477, igr2= 471, 472, &end # # 12 PHE HD 12 PHE HB- 4.50 (# 376:20 Unique 2.36, 3.10 A) &rst ixpk= 376, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 182, 190, igr2= 178, 179, &end # # 30 ASN HD2+ 30 ASN HB+ 4.50 (# 377:20 Unique 2.24, 3.33 A) &rst ixpk= 377, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 476, 477, igr2= 471, 472, &end # # 0 AMB 20-2:382 0 AMB 20-1:382 5.50 (# 382:20 Double Ambig) &rst ixpk= 382, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.80, r4=10.30, igr1= 72, 73, 114, 115, igr2=1311,1312,1311,1312,1333,1334,1333,1334, &end # # 37 GLU HN 0 AMB 20-1:383 4.50 (# 383:20 Single Ambig) &rst ixpk= 383, nxpk= 20, iat= 581, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2= 572, 573, 572, 573, &end # # 21 ASN HD2- 21 ASN HB- 4.50 (# 384:20 Unique 2.24, 3.30 A) &rst ixpk= 384, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 327, 328, igr2= 322, 323, &end # # 43 ASN HD2- 43 ASN HB- 4.50 (# 385:20 Unique 2.19, 3.32 A) &rst ixpk= 385, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 694, 695, igr2= 689, 690, &end # # 21 ASN HD2- 21 ASN HB+ 4.50 (# 389:20 Unique 2.24, 3.30 A) &rst ixpk= 389, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 327, 328, igr2= 322, 323, &end # # 68 PHE HD 68 PHE HB+ 4.50 (# 390:20 Unique 2.41, 3.08 A) &rst ixpk= 390, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1074,1082, igr2=1070,1071, &end # # 39 ARG HE 39 ARG HD+ 4.50 (# 391:20 Unique 2.24, 2.65 A) &rst ixpk= 391, nxpk= 20, iat= 625, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 622, 623, &end # # 60 ALA HN 0 AMB 20-1:392 3.50 (# 392:20 Single Ambig) &rst ixpk= 392, nxpk= 20, iat= 956, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr2= 946, 947, 946, 947, &end # # 60 ALA HN 0 AMB 20-1:393 4.50 (# 393:20 Single Ambig) &rst ixpk= 393, nxpk= 20, iat= 956, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2= 946, 947, 946, 947, &end # # 29 PHE HN 29 PHE HB+ 4.50 (# 394:20 Unique 2.35, 3.00 A) &rst ixpk= 394, nxpk= 20, iat= 447, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 451, 452, &end # # 29 PHE HD 29 PHE HB+ 4.50 (# 395:20 Unique 2.31, 3.08 A) &rst ixpk= 395, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 455, 463, igr2= 451, 452, &end # # 44 ARG HN 0 AMB 20-1:396 5.50 (# 396:20 Single Ambig) &rst ixpk= 396, nxpk= 20, iat= 699, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr2= 689, 690, 689, 690, &end # # 24 MET HN 24 MET HB+ 3.50 (# 398:20 Unique 2.47, 3.11 A) &rst ixpk= 398, nxpk= 20, iat= 364, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 368, 369, &end # # 5 GLN HN 5 GLN HG- 4.50 (# 399:20 Unique 3.30, 4.09 A) &rst ixpk= 399, nxpk= 20, iat= 60, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 67, 68, &end # # 43 ASN HN 42 PRO HB+ 4.50 (# 400:20 Unique 3.10, 4.26 A) &rst ixpk= 400, nxpk= 20, iat= 685, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 678, 679, &end # # 23 MET HN 23 MET HB+ 3.50 (# 401:20 Unique 2.40, 2.80 A) &rst ixpk= 401, nxpk= 20, iat= 347, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 351, 352, &end # # 0 AMB 20-2:402 0 AMB 20-1:402 4.50 (# 402:20 Double Ambig) &rst ixpk= 402, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 14, 347, 45, igr2= 18, 19, 336, 337, 18, 19, &end # # 5 GLN HN 5 GLN HB+ 4.50 (# 403:20 Unique 2.44, 3.31 A) &rst ixpk= 403, nxpk= 20, iat= 60, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 64, 65, &end # # 30 ASN HN 30 ASN HB- 3.50 (# 404:20 Unique 2.18, 2.59 A) &rst ixpk= 404, nxpk= 20, iat= 467, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 471, 472, &end # # 19 GLU HN 0 AMB 20-1:406 4.50 (# 406:20 Single Ambig) &rst ixpk= 406, nxpk= 20, iat= 289, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2= 296, 297, 296, 297, &end # # 0 AMB 20-2:407 0 AMB 20-1:407 4.50 (# 407:20 Double Ambig) &rst ixpk= 407, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 636, 596, igr2= 339, 340, 339, 340, 339, 340, &end # # 23 MET HN 0 AMB 20-1:408 4.50 (# 408:20 Single Ambig) &rst ixpk= 408, nxpk= 20, iat= 347, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2= 339, 340, 339, 340, &end # # 38 VAL HN 37 GLU HB+ 3.50 (# 410:20 Unique 2.40, 3.64 A) &rst ixpk= 410, nxpk= 20, iat= 596, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 585, 586, &end # # 18 GLU HN 17 PRO HB+ 4.50 (# 411:20 Unique 3.11, 3.55 A) &rst ixpk= 411, nxpk= 20, iat= 274, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 267, 268, &end # # 4 GLU HN 4 GLU HB- 4.50 (# 412:20 Unique 2.24, 3.21 A) &rst ixpk= 412, nxpk= 20, iat= 45, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 49, 50, &end # # 19 GLU HN 19 GLU HB- 4.50 (# 413:20 Unique 2.40, 3.00 A) &rst ixpk= 413, nxpk= 20, iat= 289, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 293, 294, &end # # 50 VAL HN 50 VAL HB 4.50 (# 415:20 Unique 2.67, 2.72 A) &rst ixpk= 415, nxpk= 20, iat= 801, 805, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 44 ARG HE 44 ARG HB- 5.50 (# 416:20 Unique 1.96, 2.87 A) &rst ixpk= 416, nxpk= 20, iat= 712, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 703, 704, &end # # 43 ASN HN 42 PRO HB- 5.50 (# 417:20 Unique 3.10, 4.26 A) &rst ixpk= 417, nxpk= 20, iat= 685, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 678, 679, &end # # 18 GLU HN 0 AMB 20-1:418 2.80 (# 418:20 Single Ambig) &rst ixpk= 418, nxpk= 20, iat= 274, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr2= 278, 279, 278, 279, &end # # 19 GLU HN 0 AMB 20-1:419 3.50 (# 419:20 Single Ambig) &rst ixpk= 419, nxpk= 20, iat= 289, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr2= 278, 279, 278, 279, &end # # 13 LEU HN 13 LEU HG 4.50 (# 420:20 Unique 4.50, 4.52 A) &rst ixpk= 420, nxpk= 20, iat= 194, 201, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 44 ARG HE 44 ARG HD+ 5.50 (# 421:20 Unique 2.29, 2.80 A) &rst ixpk= 421, nxpk= 20, iat= 712, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 709, 710, &end # # 44 ARG HE 44 ARG HD- 5.50 (# 422:20 Unique 2.29, 2.80 A) &rst ixpk= 422, nxpk= 20, iat= 712, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 709, 710, &end # # 80 PHE HN 80 PHE HB+ 4.50 (# 423:20 Unique 2.26, 2.97 A) &rst ixpk= 423, nxpk= 20, iat=1268, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1272,1273, &end # # 11 LEU HN 50 VAL MGX 5.50 (# 424:20 Unique 4.38, 5.47 A) &rst ixpk= 424, nxpk= 20, iat= 155, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 807, 808, 809, 811, 812, 813, &end # # 39 ARG HN 50 VAL MGX 4.50 (# 425:20 Unique 4.00, 5.58 A) &rst ixpk= 425, nxpk= 20, iat= 612, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 807, 808, 809, 811, 812, 813, &end # # 37 GLU HN 36 LYS HB- 4.50 (# 426:20 Unique 2.42, 3.14 A) &rst ixpk= 426, nxpk= 20, iat= 581, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 563, 564, &end # # 25 LEU HN 25 LEU HG 4.50 (# 427:20 Unique 2.35, 2.41 A) &rst ixpk= 427, nxpk= 20, iat= 381, 388, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 29 PHE HD 65 LEU MDX 5.50 (# 428:20 Unique 3.05, 5.83 A) &rst ixpk= 428, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 455, 463, igr2=1032,1033,1034,1036,1037,1038, &end # # 0 AMB 20-2:429 65 LEU MDX 4.50 (# 429:20 Single Ambig) &rst ixpk= 429, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 506, 514,1042,1013, igr2=1032,1033,1034,1036,1037,1038, &end # # 32 PHE HZ 65 LEU MDX 3.50 (# 430:20 Unique 2.89, 3.86 A) &rst ixpk= 430, nxpk= 20, iat= 510, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2=1032,1033,1034,1036,1037,1038, &end # # 0 AMB 20-2:431 65 LEU MDX 3.50 (# 431:20 Single Ambig) &rst ixpk= 431, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1= 508, 512,1074,1082, igr2=1032,1033,1034,1036,1037,1038, &end # # 31 GLN HN 65 LEU MDX 5.50 (# 432:20 Unique 5.04, 6.60 A) &rst ixpk= 432, nxpk= 20, iat= 481, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2=1032,1033,1034,1036,1037,1038, &end # # 57 GLN HN 56 LEU MDX 5.50 (# 438:20 Unique 4.67, 5.61 A) &rst ixpk= 438, nxpk= 20, iat= 914, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 904, 905, 906, 908, 909, 910, &end # # 8 ASN HD2- 11 LEU MDX 4.50 (# 439:20 Unique 4.05, 7.76 A) &rst ixpk= 439, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 114, 115, igr2= 164, 165, 166, 168, 169, 170, &end # # 80 PHE HD 11 LEU MDX 5.50 (# 440:20 Unique 2.21, 5.88 A) &rst ixpk= 440, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1=1276,1284, igr2= 164, 165, 166, 168, 169, 170, &end # # 68 PHE HE 28 LEU MDY 3.50 (# 441:20 Unique 2.55, 4.47 A) &rst ixpk= 441, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1=1076,1080, igr2= 437, 438, 439, 441, 442, 443, &end # # 0 AMB 20-2:442 28 LEU MDY 4.50 (# 442:20 Single Ambig) &rst ixpk= 442, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1=1074,1082, 428, igr2= 437, 438, 439, 441, 442, 443, &end # # 31 GLN HE2- 28 LEU MDY 5.50 (# 443:20 Unique 3.32, 5.32 A) &rst ixpk= 443, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 493, 494, igr2= 437, 438, 439, 441, 442, 443, &end # # 57 GLN HN 56 LEU MDY 5.50 (# 444:20 Unique 4.67, 5.61 A) &rst ixpk= 444, nxpk= 20, iat= 914, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 904, 905, 906, 908, 909, 910, &end # # 80 PHE HD 11 LEU MDY 3.50 (# 445:20 Unique 2.21, 5.88 A) &rst ixpk= 445, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1=1276,1284, igr2= 164, 165, 166, 168, 169, 170, &end # # 29 PHE HE 11 LEU MDY 5.50 (# 446:20 Unique 2.51, 6.51 A) &rst ixpk= 446, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 457, 461, igr2= 164, 165, 166, 168, 169, 170, &end # # 68 PHE HE 65 LEU MDY 3.50 (# 447:20 Unique 4.15, 6.09 A) &rst ixpk= 447, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1=1076,1080, igr2=1032,1033,1034,1036,1037,1038, &end # # 0 AMB 20-2:448 65 LEU MDY 2.80 (# 448:20 Single Ambig) &rst ixpk= 448, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1= 508, 512,1074,1082, igr2=1032,1033,1034,1036,1037,1038, &end # # 31 GLN HE2- 65 LEU MDY 3.50 (# 449:20 Unique 2.19, 3.97 A) &rst ixpk= 449, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 493, 494, igr2=1032,1033,1034,1036,1037,1038, &end # # 0 AMB 20-2:450 20 THR MG2 3.50 (# 450:20 Single Ambig) &rst ixpk= 450, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 381, 304, igr2= 310, 311, 312, &end # # 21 ASN HN 20 THR MG2 2.80 (# 451:20 Unique 2.21, 2.83 A) &rst ixpk= 451, nxpk= 20, iat= 318, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 310, 311, 312, &end # # 49 PHE HE 14 THR MG2 7.00 (# 452:20 Unique 6.84, 7.99 A) &rst ixpk= 452, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr1= 791, 795, igr2= 219, 220, 221, &end # # 12 PHE HZ 14 THR MG2 3.50 (# 453:20 Unique 3.10, 3.76 A) &rst ixpk= 453, nxpk= 20, iat= 186, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 219, 220, 221, &end # # 12 PHE HD 14 THR MG2 4.50 (# 454:20 Unique 3.22, 4.68 A) &rst ixpk= 454, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 182, 190, igr2= 219, 220, 221, &end # # 0 AMB 20-2:455 65 LEU MDY 4.50 (# 455:20 Single Ambig) &rst ixpk= 455, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 506, 514,1042,1013, igr2=1032,1033,1034,1036,1037,1038, &end # # 29 PHE HD 25 LEU MDX 5.50 (# 456:20 Unique 3.48, 6.81 A) &rst ixpk= 456, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 455, 463, igr2= 390, 391, 392, 394, 395, 396, &end # # 25 LEU HN 25 LEU MDX 3.50 (# 457:20 Unique 3.03, 4.32 A) &rst ixpk= 457, nxpk= 20, iat= 381, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 390, 391, 392, 394, 395, 396, &end # # 28 LEU HN 25 LEU MDX 4.50 (# 458:20 Unique 4.86, 6.65 A) &rst ixpk= 458, nxpk= 20, iat= 428, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 390, 391, 392, 394, 395, 396, &end # # 21 ASN HN 25 LEU MDX 5.50 (# 459:20 Unique 4.65, 5.78 A) &rst ixpk= 459, nxpk= 20, iat= 318, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 390, 391, 392, 394, 395, 396, &end # # 35 PHE HE 50 VAL MGY 3.50 (# 460:20 Unique 2.24, 6.07 A) &rst ixpk= 460, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 549, 553, igr2= 807, 808, 809, 811, 812, 813, &end # # 37 GLU HN 50 VAL MGY 4.50 (# 461:20 Unique 3.89, 5.72 A) &rst ixpk= 461, nxpk= 20, iat= 581, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 807, 808, 809, 811, 812, 813, &end # # 29 PHE HD 50 VAL MGY 3.50 (# 462:20 Unique 2.70, 4.90 A) &rst ixpk= 462, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 455, 463, igr2= 807, 808, 809, 811, 812, 813, &end # # 52 PHE HD 50 VAL MGY 2.80 (# 463:20 Unique 2.55, 6.66 A) &rst ixpk= 463, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 840, 848, igr2= 807, 808, 809, 811, 812, 813, &end # # 29 PHE HZ 50 VAL MGY 3.50 (# 464:20 Unique 2.96, 5.19 A) &rst ixpk= 464, nxpk= 20, iat= 459, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 807, 808, 809, 811, 812, 813, &end # # 35 PHE HD 50 VAL MGY 4.50 (# 465:20 Unique 2.65, 6.23 A) &rst ixpk= 465, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 547, 555, igr2= 807, 808, 809, 811, 812, 813, &end # # 0 AMB 20-2:466 38 VAL MGX 4.50 (# 466:20 Single Ambig) &rst ixpk= 466, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 457, 461, 381, igr2= 602, 603, 604, 606, 607, 608, &end # # 35 PHE HE 38 VAL MGX 2.80 (# 467:20 Unique 2.20, 5.55 A) &rst ixpk= 467, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 549, 553, igr2= 602, 603, 604, 606, 607, 608, &end # # 35 PHE HZ 38 VAL MGX 3.50 (# 468:20 Unique 2.27, 4.64 A) &rst ixpk= 468, nxpk= 20, iat= 551, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 602, 603, 604, 606, 607, 608, &end # # 0 AMB 20-2:469 38 VAL MGY 4.50 (# 469:20 Single Ambig) &rst ixpk= 469, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 457, 461, 381, igr2= 602, 603, 604, 606, 607, 608, &end # # 35 PHE HE 38 VAL MGY 4.50 (# 470:20 Unique 2.20, 5.55 A) &rst ixpk= 470, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 549, 553, igr2= 602, 603, 604, 606, 607, 608, &end # # 35 PHE HZ 38 VAL MGY 4.50 (# 471:20 Unique 2.27, 4.64 A) &rst ixpk= 471, nxpk= 20, iat= 551, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 602, 603, 604, 606, 607, 608, &end # # 0 AMB 20-2:472 0 AMB 20-1:472 4.50 (# 472:20 Double Ambig) &rst ixpk= 472, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.79, r4= 8.29, igr1=1155, 455, 463, igr2=1161,1162,1163, 602, 603, 604, 606, 607, 608, &end # # 0 AMB 20-2:474 0 AMB 20-1:474 3.50 (# 474:20 Double Ambig) &rst ixpk= 474, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.67, r4= 7.17, igr1= 789, 797, 184, 188, igr2= 661, 662, 663, 665, 666, 667, 661, 662, 663, 665, 666, 667, &end # # 49 PHE HE 0 AMB 20-1:475 3.50 (# 475:20 Single Ambig) &rst ixpk= 475, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1= 791, 795, igr2= 661, 662, 663, 665, 666, 667, 661, 662, 663, 665, 666, 667, &end # # 47 ILE HN 0 AMB 20-1:476 5.50 (# 476:20 Single Ambig) &rst ixpk= 476, nxpk= 20, iat= 752, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr2= 661, 662, 663, 665, 666, 667, 661, 662, 663, 665, 666, 667, &end # # 57 GLN HN 54 THR MG2 5.50 (# 477:20 Unique 5.20, 5.45 A) &rst ixpk= 477, nxpk= 20, iat= 914, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 872, 873, 874, &end # # 57 GLN HE2+ 54 THR MG2 4.50 (# 478:20 Unique 3.89, 5.28 A) &rst ixpk= 478, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 926, 927, igr2= 872, 873, 874, &end # # 57 GLN HE2- 54 THR MG2 4.50 (# 479:20 Unique 3.89, 5.28 A) &rst ixpk= 479, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 926, 927, igr2= 872, 873, 874, &end # # 29 PHE HD 50 VAL MGX 4.50 (# 480:20 Unique 2.70, 4.90 A) &rst ixpk= 480, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 455, 463, igr2= 807, 808, 809, 811, 812, 813, &end # # 29 PHE HE 50 VAL MGX 4.50 (# 481:20 Unique 2.62, 5.09 A) &rst ixpk= 481, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 457, 461, igr2= 807, 808, 809, 811, 812, 813, &end # # 29 PHE HD 61 ALA MB 4.50 (# 483:20 Unique 2.29, 5.17 A) &rst ixpk= 483, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 455, 463, igr2= 970, 971, 972, &end # # 32 PHE HD 61 ALA MB 4.50 (# 484:20 Unique 2.74, 4.42 A) &rst ixpk= 484, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 506, 514, igr2= 970, 971, 972, &end # # 32 PHE HE 61 ALA MB 4.50 (# 485:20 Unique 2.72, 4.50 A) &rst ixpk= 485, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 508, 512, igr2= 970, 971, 972, &end # # 32 PHE HZ 61 ALA MB 5.50 (# 486:20 Unique 3.70, 4.65 A) &rst ixpk= 486, nxpk= 20, iat= 510, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 970, 971, 972, &end # # 61 ALA HN 61 ALA MB 2.80 (# 487:20 Unique 2.48, 2.89 A) &rst ixpk= 487, nxpk= 20, iat= 966, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 970, 971, 972, &end # # 15 ASN HD2- 75 ALA MB 4.50 (# 488:20 Unique 3.01, 4.42 A) &rst ixpk= 488, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 236, 237, igr2=1190,1191,1192, &end # # 49 PHE HD 10 ILE MG2 2.80 (# 490:20 Unique 2.53, 5.28 A) &rst ixpk= 490, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 789, 797, igr2= 142, 143, 144, &end # # 0 AMB 20-2:491 10 ILE MG2 3.50 (# 491:20 Single Ambig) &rst ixpk= 491, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 114, 115, 791, 795, igr2= 142, 143, 144, &end # # 66 GLN HN 78 ILE MD1 4.50 (# 493:20 Unique 2.83, 3.76 A) &rst ixpk= 493, nxpk= 20, iat=1042, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1248,1249,1250, &end # # 32 PHE HZ 78 ILE MD1 7.00 (# 494:20 Unique 6.43, 6.92 A) &rst ixpk= 494, nxpk= 20, iat= 510, -1, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr2=1248,1249,1250, &end # # 32 PHE HE 78 ILE MD1 5.50 (# 495:20 Unique 5.70, 7.69 A) &rst ixpk= 495, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 508, 512, igr2=1248,1249,1250, &end # # 12 PHE HE 47 ILE MD1 4.50 (# 497:20 Unique 2.33, 5.77 A) &rst ixpk= 497, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 184, 188, igr2= 765, 766, 767, &end # # 49 PHE HE 47 ILE MD1 4.50 (# 498:20 Unique 3.98, 7.28 A) &rst ixpk= 498, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 791, 795, igr2= 765, 766, 767, &end # # 12 PHE HZ 47 ILE MD1 5.50 (# 499:20 Unique 2.63, 4.73 A) &rst ixpk= 499, nxpk= 20, iat= 186, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 765, 766, 767, &end # # 47 ILE HN 47 ILE MD1 3.50 (# 500:20 Unique 2.11, 3.46 A) &rst ixpk= 500, nxpk= 20, iat= 752, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 765, 766, 767, &end # # 28 LEU HN 28 LEU HB+ 3.50 (# 501:20 Unique 2.35, 3.01 A) &rst ixpk= 501, nxpk= 20, iat= 428, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 432, 433, &end # # 8 ASN HD2- 10 ILE MD1 5.50 (# 502:20 Unique 2.92, 5.14 A) &rst ixpk= 502, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 114, 115, igr2= 149, 150, 151, &end # # 65 LEU HN 65 LEU MDX 4.50 (# 503:20 Unique 3.99, 4.79 A) &rst ixpk= 503, nxpk= 20, iat=1023, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2=1032,1033,1034,1036,1037,1038, &end # # 37 GLU HN 37 GLU HG- 4.50 (# 504:20 Unique 3.56, 4.75 A) &rst ixpk= 504, nxpk= 20, iat= 581, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 588, 589, &end # # 37 GLU HN 36 LYS HB+ 4.50 (# 505:20 Unique 2.42, 3.14 A) &rst ixpk= 505, nxpk= 20, iat= 581, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 563, 564, &end # # 8 ASN HN 7 PRO HA 3.50 (# 506:20 Unique 2.20, 2.24 A) &rst ixpk= 506, nxpk= 20, iat= 105, 101, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 54 THR HG1 54 THR MG2 4.50 (# 507:20 Unique 2.27, 2.97 A) &rst ixpk= 507, nxpk= 20, iat= 876, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 872, 873, 874, &end # # 49 PHE HA 10 ILE MG2 4.50 (# 508:20 Unique 4.49, 5.40 A) &rst ixpk= 508, nxpk= 20, iat= 783, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 142, 143, 144, &end # # 47 ILE HA 47 ILE HB 4.50 (# 509:20 Unique 2.30, 2.36 A) &rst ixpk= 509, nxpk= 20, iat= 754, 756, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 20-2:510 0 AMB 20-1:510 5.50 (# 510:20 Double Ambig) &rst ixpk= 510, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1=1088,1129, igr2=1090,1091,1118,1119, &end # # 39 ARG HA 39 ARG HG- 4.50 (# 512:20 Unique 2.44, 2.99 A) &rst ixpk= 512, nxpk= 20, iat= 614, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 619, 620, &end # # 47 ILE HA 16 LEU HG 4.50 (# 513:20 Unique 2.74, 2.86 A) &rst ixpk= 513, nxpk= 20, iat= 754, 248, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 13 LEU HA 13 LEU MDY 3.50 (# 514:20 Unique 2.31, 3.93 A) &rst ixpk= 514, nxpk= 20, iat= 196, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 203, 204, 205, 207, 208, 209, &end # # 0 AMB 20-2:515 40 LEU MDX 5.50 (# 515:20 Single Ambig) &rst ixpk= 515, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 614, 598, igr2= 645, 646, 647, 649, 650, 651, &end # # 40 LEU HA 40 LEU MDX 3.50 (# 516:20 Unique 2.25, 3.80 A) &rst ixpk= 516, nxpk= 20, iat= 638, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 645, 646, 647, 649, 650, 651, &end # # 13 LEU HA 13 LEU MDX 2.80 (# 517:20 Unique 2.31, 3.93 A) &rst ixpk= 517, nxpk= 20, iat= 196, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 203, 204, 205, 207, 208, 209, &end # # 78 ILE HA 13 LEU MDX 3.50 (# 518:20 Unique 2.62, 4.78 A) &rst ixpk= 518, nxpk= 20, iat=1237, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 203, 204, 205, 207, 208, 209, &end # # 77 LYS HA 0 AMB 20-1:519 2.80 (# 519:20 Single Ambig) &rst ixpk= 519, nxpk= 20, iat=1215, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr2=1220,1221,1220,1221, &end # # 0 AMB 20-2:520 11 LEU MDX 4.50 (# 520:20 Single Ambig) &rst ixpk= 520, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 157, 938, igr2= 164, 165, 166, 168, 169, 170, &end # # 0 AMB 20-2:521 0 AMB 20-1:521 3.50 (# 521:20 Double Ambig) &rst ixpk= 521, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1=1188,1129, igr2=1093,1094,1093,1094, &end # # 0 AMB 20-2:522 11 LEU MDY 2.80 (# 522:20 Single Ambig) &rst ixpk= 522, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 157, 938, igr2= 164, 165, 166, 168, 169, 170, &end # # 40 LEU HA 20 THR MG2 5.50 (# 525:20 Unique 6.41, 7.65 A) &rst ixpk= 525, nxpk= 20, iat= 638, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 310, 311, 312, &end # # 47 ILE HA 14 THR MG2 4.50 (# 526:20 Unique 3.21, 4.50 A) &rst ixpk= 526, nxpk= 20, iat= 754, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 219, 220, 221, &end # # 13 LEU HA 14 THR MG2 4.50 (# 527:20 Unique 3.65, 4.65 A) &rst ixpk= 527, nxpk= 20, iat= 196, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 219, 220, 221, &end # # 14 THR HA 14 THR MG2 2.80 (# 528:20 Unique 2.37, 3.09 A) &rst ixpk= 528, nxpk= 20, iat= 215, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 219, 220, 221, &end # # 53 THR HG1 53 THR MG2 3.50 (# 530:20 Unique 2.33, 3.65 A) &rst ixpk= 530, nxpk= 20, iat= 862, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 858, 859, 860, &end # # 53 THR HB 53 THR MG2 2.80 (# 531:20 Unique 2.38, 2.63 A) &rst ixpk= 531, nxpk= 20, iat= 856, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 858, 859, 860, &end # # 34 GLY HA- 53 THR MG2 5.50 (# 532:20 Unique 3.62, 4.57 A) &rst ixpk= 532, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 534, 535, igr2= 858, 859, 860, &end # # 0 AMB 20-2:533 40 LEU MDY 3.50 (# 533:20 Single Ambig) &rst ixpk= 533, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 320, 725, igr2= 645, 646, 647, 649, 650, 651, &end # # 0 AMB 20-2:534 40 LEU MDY 4.50 (# 534:20 Single Ambig) &rst ixpk= 534, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 614, 598, igr2= 645, 646, 647, 649, 650, 651, &end # # 40 LEU HA 40 LEU MDY 2.80 (# 535:20 Unique 2.25, 3.80 A) &rst ixpk= 535, nxpk= 20, iat= 638, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 645, 646, 647, 649, 650, 651, &end # # 0 AMB 20-2:536 50 VAL MGY 4.50 (# 536:20 Single Ambig) &rst ixpk= 536, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 819, 541, 834, igr2= 807, 808, 809, 811, 812, 813, &end # # 50 VAL HA 50 VAL MGY 2.80 (# 537:20 Unique 2.52, 3.20 A) &rst ixpk= 537, nxpk= 20, iat= 803, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 807, 808, 809, 811, 812, 813, &end # # 0 AMB 20-2:540 38 VAL MGY 2.80 (# 540:20 Single Ambig) &rst ixpk= 540, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 598, 614, igr2= 602, 603, 604, 606, 607, 608, &end # # 40 LEU HA 0 AMB 20-1:541 3.50 (# 541:20 Single Ambig) &rst ixpk= 541, nxpk= 20, iat= 638, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr2= 661, 662, 663, 665, 666, 667, 661, 662, 663, 665, 666, 667, &end # # 41 VAL HA 0 AMB 20-1:542 2.80 (# 542:20 Single Ambig) &rst ixpk= 542, nxpk= 20, iat= 657, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr2= 661, 662, 663, 665, 666, 667, 661, 662, 663, 665, 666, 667, &end # # 54 THR HA 54 THR MG2 2.80 (# 543:20 Unique 2.40, 2.92 A) &rst ixpk= 543, nxpk= 20, iat= 868, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 872, 873, 874, &end # # 54 THR HB 54 THR MG2 2.80 (# 545:20 Unique 2.42, 2.64 A) &rst ixpk= 545, nxpk= 20, iat= 870, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 872, 873, 874, &end # # 0 AMB 20-2:547 50 VAL MGX 5.50 (# 547:20 Single Ambig) &rst ixpk= 547, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 819, 196, igr2= 807, 808, 809, 811, 812, 813, &end # # 50 VAL HA 50 VAL MGX 2.80 (# 548:20 Unique 2.52, 3.20 A) &rst ixpk= 548, nxpk= 20, iat= 803, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 807, 808, 809, 811, 812, 813, &end # # 0 AMB 20-2:550 78 ILE MG2 4.50 (# 550:20 Single Ambig) &rst ixpk= 550, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 196, 157, igr2=1241,1242,1243, &end # # 78 ILE HA 78 ILE MG2 3.50 (# 551:20 Unique 2.51, 3.16 A) &rst ixpk= 551, nxpk= 20, iat=1237, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2=1241,1242,1243, &end # # 11 LEU HA 81 ALA MB 4.50 (# 552:20 Unique 3.04, 4.04 A) &rst ixpk= 552, nxpk= 20, iat= 157, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1292,1293,1294, &end # # 0 AMB 20-2:553 81 ALA MB 5.50 (# 553:20 Single Ambig) &rst ixpk= 553, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 138,1270, igr2=1292,1293,1294, &end # # 75 ALA HA 75 ALA MB 2.80 (# 555:20 Unique 2.43, 2.67 A) &rst ixpk= 555, nxpk= 20, iat=1188, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2=1190,1191,1192, &end # # 47 ILE HA 47 ILE MG2 3.50 (# 559:20 Unique 2.38, 3.22 A) &rst ixpk= 559, nxpk= 20, iat= 754, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 758, 759, 760, &end # # 14 THR HA 47 ILE MG2 3.50 (# 560:20 Unique 2.05, 3.37 A) &rst ixpk= 560, nxpk= 20, iat= 215, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 758, 759, 760, &end # # 0 AMB 20-2:563 70 ILE MG2 5.50 (# 563:20 Single Ambig) &rst ixpk= 563, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1=1131,1129,1088, igr2=1114,1115,1116, &end # # 0 AMB 20-2:564 78 ILE MD1 4.50 (# 564:20 Single Ambig) &rst ixpk= 564, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1237,1215, igr2=1248,1249,1250, &end # # 10 ILE HA 10 ILE MD1 5.50 (# 566:20 Unique 2.50, 4.66 A) &rst ixpk= 566, nxpk= 20, iat= 138, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 149, 150, 151, &end # # 0 AMB 20-2:569 16 LEU HG 4.50 (# 569:20 Single Ambig) &rst ixpk= 569, nxpk= 20, iat= -1, 248, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 243, 229, &end # # 25 LEU HA 25 LEU HG 4.50 (# 570:20 Unique 3.25, 3.32 A) &rst ixpk= 570, nxpk= 20, iat= 383, 388, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 22 GLU HA 40 LEU MDX 4.50 (# 571:20 Unique 2.67, 4.01 A) &rst ixpk= 571, nxpk= 20, iat= 334, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 645, 646, 647, 649, 650, 651, &end # # 25 LEU HA 28 LEU MDY 3.50 (# 573:20 Unique 2.60, 4.78 A) &rst ixpk= 573, nxpk= 20, iat= 383, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 437, 438, 439, 441, 442, 443, &end # # 28 LEU HA 28 LEU MDY 3.50 (# 574:20 Unique 2.14, 3.82 A) &rst ixpk= 574, nxpk= 20, iat= 430, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 437, 438, 439, 441, 442, 443, &end # # 56 LEU HA 56 LEU MDY 2.80 (# 575:20 Unique 2.20, 3.64 A) &rst ixpk= 575, nxpk= 20, iat= 897, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 904, 905, 906, 908, 909, 910, &end # # 58 SER HB- 11 LEU MDY 4.50 (# 576:20 Unique 2.10, 3.88 A) &rst ixpk= 576, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 935, 936, igr2= 164, 165, 166, 168, 169, 170, &end # # 76 MET HA 16 LEU MDX 3.50 (# 577:20 Unique 2.61, 5.14 A) &rst ixpk= 577, nxpk= 20, iat=1198, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 250, 251, 252, 254, 255, 256, &end # # 58 SER HB+ 11 LEU MDY 4.50 (# 578:20 Unique 2.10, 3.88 A) &rst ixpk= 578, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 935, 936, igr2= 164, 165, 166, 168, 169, 170, &end # # 0 AMB 20-2:579 0 AMB 20-1:579 5.50 (# 579:20 Double Ambig) &rst ixpk= 579, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.99, r4=10.49, igr1= 978, 261, 262, igr2= 164, 165, 166, 168, 169, 170, 250, 251, 252, 254, 255, 256, &end # # 16 LEU HA 16 LEU MDX 3.50 (# 580:20 Unique 2.36, 4.00 A) &rst ixpk= 580, nxpk= 20, iat= 243, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 250, 251, 252, 254, 255, 256, &end # # 17 PRO HD+ 16 LEU MDX 4.50 (# 581:20 Unique 3.67, 5.49 A) &rst ixpk= 581, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 261, 262, igr2= 250, 251, 252, 254, 255, 256, &end # # 28 LEU HA 28 LEU MDX 3.50 (# 582:20 Unique 2.14, 3.82 A) &rst ixpk= 582, nxpk= 20, iat= 430, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 437, 438, 439, 441, 442, 443, &end # # 25 LEU HA 28 LEU MDX 4.50 (# 583:20 Unique 2.60, 4.78 A) &rst ixpk= 583, nxpk= 20, iat= 383, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 437, 438, 439, 441, 442, 443, &end # # 0 AMB 20-2:584 14 THR MG2 4.50 (# 584:20 Single Ambig) &rst ixpk= 584, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 16,1258, 229, igr2= 219, 220, 221, &end # # 14 THR HB 14 THR MG2 2.80 (# 585:20 Unique 2.37, 2.66 A) &rst ixpk= 585, nxpk= 20, iat= 217, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 219, 220, 221, &end # # 65 LEU HA 65 LEU MDY 3.50 (# 586:20 Unique 2.16, 3.80 A) &rst ixpk= 586, nxpk= 20, iat=1025, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2=1032,1033,1034,1036,1037,1038, &end # # 25 LEU HA 25 LEU MDX 2.80 (# 587:20 Unique 2.20, 3.68 A) &rst ixpk= 587, nxpk= 20, iat= 383, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 390, 391, 392, 394, 395, 396, &end # # 0 AMB 20-2:588 25 LEU MDX 4.50 (# 588:20 Single Ambig) &rst ixpk= 588, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 308, 366, igr2= 390, 391, 392, 394, 395, 396, &end # # 48 ALA HA 40 LEU MDY 3.50 (# 589:20 Unique 3.22, 5.50 A) &rst ixpk= 589, nxpk= 20, iat= 773, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 645, 646, 647, 649, 650, 651, &end # # 22 GLU HA 40 LEU MDY 4.50 (# 590:20 Unique 2.67, 4.01 A) &rst ixpk= 590, nxpk= 20, iat= 334, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 645, 646, 647, 649, 650, 651, &end # # 62 LYS HA 78 ILE MG2 4.50 (# 591:20 Unique 2.17, 3.43 A) &rst ixpk= 591, nxpk= 20, iat= 978, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1241,1242,1243, &end # # 14 THR HB 47 ILE MG2 4.50 (# 592:20 Unique 3.07, 4.27 A) &rst ixpk= 592, nxpk= 20, iat= 217, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 758, 759, 760, &end # # 66 GLN HA 78 ILE MD1 4.50 (# 593:20 Unique 2.68, 3.69 A) &rst ixpk= 593, nxpk= 20, iat=1044, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1248,1249,1250, &end # # 62 LYS HA 78 ILE MD1 3.50 (# 594:20 Unique 2.23, 2.84 A) &rst ixpk= 594, nxpk= 20, iat= 978, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2=1248,1249,1250, &end # # 65 LEU HA 65 LEU MDX 3.50 (# 595:20 Unique 2.16, 3.80 A) &rst ixpk= 595, nxpk= 20, iat=1025, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2=1032,1033,1034,1036,1037,1038, &end # # 29 PHE HA 65 LEU MDX 3.50 (# 596:20 Unique 3.12, 4.92 A) &rst ixpk= 596, nxpk= 20, iat= 449, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2=1032,1033,1034,1036,1037,1038, &end # # 28 LEU HA 65 LEU MDX 4.50 (# 597:20 Unique 4.35, 5.52 A) &rst ixpk= 597, nxpk= 20, iat= 430, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2=1032,1033,1034,1036,1037,1038, &end # # 0 AMB 20-2:598 0 AMB 20-1:598 3.50 (# 598:20 Double Ambig) &rst ixpk= 598, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 138, 868, igr2= 126, 127, 126, 127, 126, 127, &end # # 5 GLN HA 5 GLN HG- 4.50 (# 604:20 Unique 2.38, 3.42 A) &rst ixpk= 604, nxpk= 20, iat= 62, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 67, 68, &end # # 6 PRO HA 6 PRO HB+ 2.80 (# 605:20 Unique 2.39, 2.71 A) &rst ixpk= 605, nxpk= 20, iat= 87, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2= 84, 85, &end # # 5 GLN HA 5 GLN HB+ 4.50 (# 606:20 Unique 2.54, 2.82 A) &rst ixpk= 606, nxpk= 20, iat= 62, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 64, 65, &end # # 46 ASP HA 46 ASP HB- 3.50 (# 607:20 Unique 2.31, 2.49 A) &rst ixpk= 607, nxpk= 20, iat= 742, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 744, 745, &end # # 5 GLN HA 5 GLN HG+ 4.50 (# 608:20 Unique 2.38, 3.42 A) &rst ixpk= 608, nxpk= 20, iat= 62, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 67, 68, &end # # 6 PRO HA 6 PRO HB- 3.50 (# 609:20 Unique 2.39, 2.71 A) &rst ixpk= 609, nxpk= 20, iat= 87, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 84, 85, &end # # 0 AMB 20-2:610 69 LYS HD- 3.50 (# 610:20 Single Ambig) &rst ixpk= 610, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1088,1188, igr2=1096,1097, &end # # 0 AMB 20-2:611 0 AMB 20-1:611 3.50 (# 611:20 Double Ambig) &rst ixpk= 611, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1=1088,1188, igr2=1096,1097,1096,1097, &end # # 0 AMB 20-2:612 0 AMB 20-1:612 3.50 (# 612:20 Double Ambig) &rst ixpk= 612, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1=1131,1129, 87, igr2=1145,1146,1145,1146,1145,1146, 95, 96, &end # # 0 AMB 20-2:613 0 AMB 20-1:613 4.50 (# 613:20 Double Ambig) &rst ixpk= 613, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.47, r4= 7.97, igr1=1131, 638, 87, igr2= 264, 265, 264, 265, 643, 95, 96, &end # # 6 PRO HA 6 PRO HG+ 4.50 (# 614:20 Unique 2.74, 3.34 A) &rst ixpk= 614, nxpk= 20, iat= 87, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 81, 82, &end # # 6 PRO HA 6 PRO HG- 4.50 (# 615:20 Unique 2.74, 3.34 A) &rst ixpk= 615, nxpk= 20, iat= 87, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 81, 82, &end # # 69 LYS HA 69 LYS HG- 3.50 (# 616:20 Unique 3.23, 3.52 A) &rst ixpk= 616, nxpk= 20, iat=1088, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1093,1094, &end # # 40 LEU HA 40 LEU HB- 4.50 (# 617:20 Unique 2.39, 2.76 A) &rst ixpk= 617, nxpk= 20, iat= 638, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 640, 641, &end # # 77 LYS HA 77 LYS HB+ 3.50 (# 619:20 Unique 2.40, 2.75 A) &rst ixpk= 619, nxpk= 20, iat=1215, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1217,1218, &end # # 77 LYS HA 77 LYS HB- 3.50 (# 620:20 Unique 2.40, 2.75 A) &rst ixpk= 620, nxpk= 20, iat=1215, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1217,1218, &end # # 39 ARG HA 39 ARG HG+ 4.50 (# 625:20 Unique 2.44, 2.99 A) &rst ixpk= 625, nxpk= 20, iat= 614, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 619, 620, &end # # 65 LEU HA 64 ALA MB 4.50 (# 628:20 Unique 4.44, 4.93 A) &rst ixpk= 628, nxpk= 20, iat=1025, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1017,1018,1019, &end # # 2 GLN HA 2 GLN HG+ 3.50 (# 629:20 Unique 2.41, 3.20 A) &rst ixpk= 629, nxpk= 20, iat= 16, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 21, 22, &end # # 33 PRO HA 33 PRO HB+ 3.50 (# 630:20 Unique 2.27, 2.58 A) &rst ixpk= 630, nxpk= 20, iat= 528, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 525, 526, &end # # 79 THR HA 62 LYS HE+ 4.50 (# 631:20 Unique 2.70, 4.31 A) &rst ixpk= 631, nxpk= 20, iat=1256, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 989, 990, &end # # 79 THR HA 62 LYS HE- 4.50 (# 632:20 Unique 2.70, 4.31 A) &rst ixpk= 632, nxpk= 20, iat=1256, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 989, 990, &end # # 15 ASN HA 15 ASN HB- 3.50 (# 633:20 Unique 2.51, 2.78 A) &rst ixpk= 633, nxpk= 20, iat= 229, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 231, 232, &end # # 4 GLU HA 4 GLU HG+ 3.50 (# 634:20 Unique 2.40, 3.27 A) &rst ixpk= 634, nxpk= 20, iat= 47, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 52, 53, &end # # 4 GLU HA 4 GLU HG- 3.50 (# 635:20 Unique 2.40, 3.27 A) &rst ixpk= 635, nxpk= 20, iat= 47, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 52, 53, &end # # 33 PRO HA 33 PRO HG+ 4.50 (# 636:20 Unique 2.84, 3.78 A) &rst ixpk= 636, nxpk= 20, iat= 528, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 522, 523, &end # # 33 PRO HA 33 PRO HB- 3.50 (# 637:20 Unique 2.27, 2.58 A) &rst ixpk= 637, nxpk= 20, iat= 528, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 525, 526, &end # # 4 GLU HA 4 GLU HB+ 3.50 (# 638:20 Unique 2.37, 2.66 A) &rst ixpk= 638, nxpk= 20, iat= 47, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 49, 50, &end # # 4 GLU HA 4 GLU HB- 3.50 (# 639:20 Unique 2.37, 2.66 A) &rst ixpk= 639, nxpk= 20, iat= 47, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 49, 50, &end # # 2 GLN HA 2 GLN HB+ 3.50 (# 640:20 Unique 2.41, 2.72 A) &rst ixpk= 640, nxpk= 20, iat= 16, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 18, 19, &end # # 2 GLN HA 2 GLN HB- 3.50 (# 641:20 Unique 2.41, 2.72 A) &rst ixpk= 641, nxpk= 20, iat= 16, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 18, 19, &end # # 33 PRO HA 33 PRO HG- 5.50 (# 642:20 Unique 2.84, 3.78 A) &rst ixpk= 642, nxpk= 20, iat= 528, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 522, 523, &end # # 36 LYS HA 36 LYS HB+ 3.50 (# 649:20 Unique 2.39, 2.76 A) &rst ixpk= 649, nxpk= 20, iat= 561, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 563, 564, &end # # 36 LYS HA 36 LYS HB- 3.50 (# 650:20 Unique 2.39, 2.76 A) &rst ixpk= 650, nxpk= 20, iat= 561, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 563, 564, &end # # 17 PRO HA 17 PRO HB- 3.50 (# 651:20 Unique 2.31, 2.54 A) &rst ixpk= 651, nxpk= 20, iat= 270, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 267, 268, &end # # 70 ILE HA 70 ILE HG1+ 4.50 (# 652:20 Unique 2.71, 2.85 A) &rst ixpk= 652, nxpk= 20, iat=1110, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1118,1119, &end # # 53 THR HA 36 LYS HD+ 3.50 (# 653:20 Unique 2.21, 3.09 A) &rst ixpk= 653, nxpk= 20, iat= 854, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 569, 570, &end # # 53 THR HA 36 LYS HD- 4.50 (# 654:20 Unique 2.21, 3.09 A) &rst ixpk= 654, nxpk= 20, iat= 854, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 569, 570, &end # # 0 AMB 20-2:659 0 AMB 20-1:659 3.50 (# 659:20 Double Ambig) &rst ixpk= 659, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1=1300,1322, igr2=1305,1306,1327,1328,1327,1328, &end # # 14 THR HB 0 AMB 20-1:660 4.50 (# 660:20 Single Ambig) &rst ixpk= 660, nxpk= 20, iat= 217, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2=1220,1221,1220,1221, &end # # 56 LEU HA 56 LEU MDX 3.50 (# 662:20 Unique 2.20, 3.64 A) &rst ixpk= 662, nxpk= 20, iat= 897, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 904, 905, 906, 908, 909, 910, &end # # 0 AMB 20-2:663 36 LYS HG- 3.50 (# 663:20 Single Ambig) &rst ixpk= 663, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 561, 854, igr2= 566, 567, &end # # 0 AMB 20-2:664 0 AMB 20-1:664 3.50 (# 664:20 Double Ambig) &rst ixpk= 664, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 561, 854, igr2= 566, 567, 566, 567, &end # # 25 LEU HA 20 THR MG2 5.50 (# 666:20 Unique 4.96, 5.31 A) &rst ixpk= 666, nxpk= 20, iat= 383, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 310, 311, 312, &end # # 20 THR HB 20 THR MG2 2.80 (# 667:20 Unique 2.42, 2.66 A) &rst ixpk= 667, nxpk= 20, iat= 308, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 310, 311, 312, &end # # 20 THR HA 20 THR MG2 3.50 (# 668:20 Unique 2.42, 3.09 A) &rst ixpk= 668, nxpk= 20, iat= 306, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 310, 311, 312, &end # # 53 THR HA 53 THR MG2 2.80 (# 670:20 Unique 2.66, 3.32 A) &rst ixpk= 670, nxpk= 20, iat= 854, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 858, 859, 860, &end # # 34 GLY HA+ 53 THR MG2 4.50 (# 671:20 Unique 3.62, 4.57 A) &rst ixpk= 671, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 534, 535, igr2= 858, 859, 860, &end # # 3 THR HB 3 THR MG2 2.80 (# 672:20 Unique 2.40, 2.66 A) &rst ixpk= 672, nxpk= 20, iat= 35, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 37, 38, 39, &end # # 26 SER HB- 38 VAL MGX 3.50 (# 673:20 Unique 2.88, 5.87 A) &rst ixpk= 673, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 404, 405, igr2= 602, 603, 604, 606, 607, 608, &end # # 26 SER HA 38 VAL MGX 2.80 (# 674:20 Unique 2.48, 4.44 A) &rst ixpk= 674, nxpk= 20, iat= 402, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 602, 603, 604, 606, 607, 608, &end # # 0 AMB 20-2:675 38 VAL MGY 4.50 (# 675:20 Single Ambig) &rst ixpk= 675, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 383, 349, igr2= 602, 603, 604, 606, 607, 608, &end # # 26 SER HB- 38 VAL MGY 4.50 (# 676:20 Unique 2.88, 5.87 A) &rst ixpk= 676, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 404, 405, igr2= 602, 603, 604, 606, 607, 608, &end # # 22 GLU HA 38 VAL MGY 3.50 (# 677:20 Unique 2.41, 4.37 A) &rst ixpk= 677, nxpk= 20, iat= 334, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 602, 603, 604, 606, 607, 608, &end # # 0 AMB 20-2:678 73 THR MG2 2.80 (# 678:20 Single Ambig) &rst ixpk= 678, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1=1157,1159, igr2=1161,1162,1163, &end # # 0 AMB 20-2:679 54 THR MG2 4.50 (# 679:20 Single Ambig) &rst ixpk= 679, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 854, 121, igr2= 872, 873, 874, &end # # 42 PRO HD+ 41 VAL MGX 3.50 (# 680:20 Unique 2.28, 4.53 A) &rst ixpk= 680, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 672, 673, igr2= 661, 662, 663, 665, 666, 667, &end # # 42 PRO HD- 41 VAL MGX 4.50 (# 681:20 Unique 2.28, 4.53 A) &rst ixpk= 681, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 672, 673, igr2= 661, 662, 663, 665, 666, 667, &end # # 60 ALA HA 64 ALA MB 4.50 (# 682:20 Unique 4.82, 5.69 A) &rst ixpk= 682, nxpk= 20, iat= 958, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1017,1018,1019, &end # # 64 ALA HA 64 ALA MB 2.80 (# 683:20 Unique 2.45, 2.66 A) &rst ixpk= 683, nxpk= 20, iat=1015, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2=1017,1018,1019, &end # # 0 AMB 20-2:684 0 AMB 20-1:684 2.80 (# 684:20 Double Ambig) &rst ixpk= 684, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1=1290, 6, igr2=1292,1293,1294, 8, 9, 10, &end # # 76 MET HA 75 ALA MB 5.50 (# 685:20 Unique 5.12, 5.55 A) &rst ixpk= 685, nxpk= 20, iat=1198, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2=1190,1191,1192, &end # # 68 PHE HA 75 ALA MB 5.50 (# 686:20 Unique 5.13, 6.00 A) &rst ixpk= 686, nxpk= 20, iat=1068, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2=1190,1191,1192, &end # # 15 ASN HB+ 75 ALA MB 4.50 (# 687:20 Unique 4.81, 6.42 A) &rst ixpk= 687, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 231, 232, igr2=1190,1191,1192, &end # # 60 ALA HA 60 ALA MB 2.80 (# 688:20 Unique 2.43, 2.65 A) &rst ixpk= 688, nxpk= 20, iat= 958, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 960, 961, 962, &end # # 70 ILE HA 70 ILE MG2 3.50 (# 689:20 Unique 2.54, 3.16 A) &rst ixpk= 689, nxpk= 20, iat=1110, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2=1114,1115,1116, &end # # 0 AMB 20-2:690 70 ILE MD1 4.50 (# 690:20 Single Ambig) &rst ixpk= 690, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1110, 306, igr2=1121,1122,1123, &end # # 0 AMB 20-2:691 0 AMB 20-1:691 4.50 (# 691:20 Double Ambig) &rst ixpk= 691, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 383,1198, igr2= 432, 433,1121,1122,1123, &end # # 28 LEU HA 28 LEU HB+ 3.50 (# 692:20 Unique 2.56, 2.81 A) &rst ixpk= 692, nxpk= 20, iat= 430, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 432, 433, &end # # 0 AMB 20-2:700 79 THR MG2 2.80 (# 700:20 Single Ambig) &rst ixpk= 700, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 47,1258, 16, igr2=1260,1261,1262, &end # # 3 THR HA 3 THR MG2 2.80 (# 701:20 Unique 2.39, 3.02 A) &rst ixpk= 701, nxpk= 20, iat= 33, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 37, 38, 39, &end # # 37 GLU HA 37 GLU HG+ 4.50 (# 703:20 Unique 2.23, 2.90 A) &rst ixpk= 703, nxpk= 20, iat= 583, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 588, 589, &end # # 37 GLU HA 37 GLU HG- 4.50 (# 704:20 Unique 2.23, 2.90 A) &rst ixpk= 704, nxpk= 20, iat= 583, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 588, 589, &end # # 83 LYS HA 0 AMB 20-1:705 2.80 (# 705:20 Single Ambig) &rst ixpk= 705, nxpk= 20, iat=1322, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr2=1324,1325,1324,1325, &end # # 0 AMB 20-2:706 0 AMB 20-1:706 5.50 (# 706:20 Double Ambig) &rst ixpk= 706, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1=1198, 35, igr2=1217,1218,1302,1303,1302,1303, &end # # 82 LYS HA 0 AMB 20-1:707 2.80 (# 707:20 Single Ambig) &rst ixpk= 707, nxpk= 20, iat=1300, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr2=1302,1303,1302,1303, &end # # 42 PRO HA 42 PRO HB- 2.80 (# 708:20 Unique 2.31, 2.56 A) &rst ixpk= 708, nxpk= 20, iat= 681, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2= 678, 679, &end # # 42 PRO HD+ 42 PRO HB- 4.50 (# 709:20 Unique 2.76, 3.66 A) &rst ixpk= 709, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 672, 673, igr2= 678, 679, &end # # 37 GLU HA 37 GLU HB- 3.50 (# 710:20 Unique 2.52, 2.83 A) &rst ixpk= 710, nxpk= 20, iat= 583, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 585, 586, &end # # 63 GLU HA 63 GLU HB+ 3.50 (# 713:20 Unique 2.23, 2.77 A) &rst ixpk= 713, nxpk= 20, iat=1000, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1002,1003, &end # # 70 ILE HA 70 ILE HG1- 3.50 (# 714:20 Unique 2.71, 2.85 A) &rst ixpk= 714, nxpk= 20, iat=1110, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1118,1119, &end # # 0 AMB 20-2:715 0 AMB 20-1:715 4.50 (# 715:20 Double Ambig) &rst ixpk= 715, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1=1300,1322,1061,1062, igr2=1308,1309,1308,1309,1330,1331,1330,1331,1096,1097, &end # # 31 GLN HA 31 GLN HB- 4.50 (# 716:20 Unique 2.36, 2.72 A) &rst ixpk= 716, nxpk= 20, iat= 483, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 485, 486, &end # # 55 GLU HA 0 AMB 20-1:717 3.50 (# 717:20 Single Ambig) &rst ixpk= 717, nxpk= 20, iat= 882, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr2= 884, 885, 884, 885, &end # # 19 GLU HA 19 GLU HB- 3.50 (# 718:20 Unique 2.42, 2.72 A) &rst ixpk= 718, nxpk= 20, iat= 291, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 293, 294, &end # # 72 PRO HA 0 AMB 20-1:719 3.50 (# 719:20 Single Ambig) &rst ixpk= 719, nxpk= 20, iat=1151, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr2=1145,1146,1145,1146, &end # # 56 LEU HA 7 PRO HG+ 5.50 (# 720:20 Unique 4.90, 5.58 A) &rst ixpk= 720, nxpk= 20, iat= 897, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 95, 96, &end # # 28 LEU HA 28 LEU HB- 3.50 (# 722:20 Unique 2.56, 2.81 A) &rst ixpk= 722, nxpk= 20, iat= 430, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 432, 433, &end # # 56 LEU HA 56 LEU HB+ 2.80 (# 723:20 Unique 2.41, 2.82 A) &rst ixpk= 723, nxpk= 20, iat= 897, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2= 899, 900, &end # # 56 LEU HA 56 LEU HB- 2.80 (# 724:20 Unique 2.41, 2.82 A) &rst ixpk= 724, nxpk= 20, iat= 897, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2= 899, 900, &end # # 70 ILE HA 70 ILE HB 4.50 (# 725:20 Unique 3.04, 3.05 A) &rst ixpk= 725, nxpk= 20, iat=1110,1112, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 76 MET HA 76 MET HB+ 3.50 (# 727:20 Unique 2.53, 2.80 A) &rst ixpk= 727, nxpk= 20, iat=1198, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1200,1201, &end # # 0 AMB 20-2:728 0 AMB 20-1:728 4.50 (# 728:20 Double Ambig) &rst ixpk= 728, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.80, r4= 9.30, igr1= 217, 882, 897, 35, igr2= 21, 22, 126, 127, 126, 127, 921, 922, 921, 922, 21, 22, 921, 922, &end # # 24 MET HA 24 MET HB+ 3.50 (# 729:20 Unique 2.43, 2.77 A) &rst ixpk= 729, nxpk= 20, iat= 366, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 368, 369, &end # # 6 PRO HD+ 5 GLN HG+ 4.50 (# 730:20 Unique 3.04, 4.85 A) &rst ixpk= 730, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 78, 79, igr2= 67, 68, &end # # 6 PRO HD+ 5 GLN HG- 4.50 (# 731:20 Unique 3.04, 4.85 A) &rst ixpk= 731, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 78, 79, igr2= 67, 68, &end # # 33 PRO HD+ 33 PRO HB+ 4.50 (# 732:20 Unique 2.79, 3.69 A) &rst ixpk= 732, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 519, 520, igr2= 525, 526, &end # # 72 PRO HA 72 PRO HB+ 3.50 (# 733:20 Unique 2.28, 2.64 A) &rst ixpk= 733, nxpk= 20, iat=1151, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1148,1149, &end # # 0 AMB 20-2:734 0 AMB 20-1:734 4.50 (# 734:20 Double Ambig) &rst ixpk= 734, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1=1142,1143,1142,1143, igr2=1148,1149,1148,1149, &end # # 23 MET HA 23 MET HG- 3.50 (# 735:20 Unique 2.39, 3.05 A) &rst ixpk= 735, nxpk= 20, iat= 349, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 354, 355, &end # # 42 PRO HD- 42 PRO HB+ 4.50 (# 736:20 Unique 2.76, 3.66 A) &rst ixpk= 736, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 672, 673, igr2= 678, 679, &end # # 42 PRO HA 42 PRO HB+ 3.50 (# 737:20 Unique 2.31, 2.56 A) &rst ixpk= 737, nxpk= 20, iat= 681, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 678, 679, &end # # 42 PRO HD+ 42 PRO HB+ 4.50 (# 738:20 Unique 2.76, 3.66 A) &rst ixpk= 738, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 672, 673, igr2= 678, 679, &end # # 24 MET HA 24 MET HG- 2.80 (# 739:20 Unique 2.45, 3.15 A) &rst ixpk= 739, nxpk= 20, iat= 366, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2= 371, 372, &end # # 7 PRO HD+ 6 PRO HB+ 3.50 (# 740:20 Unique 2.34, 3.64 A) &rst ixpk= 740, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 92, 93, igr2= 84, 85, &end # # 76 MET HA 15 ASN HB- 4.50 (# 745:20 Unique 3.63, 4.58 A) &rst ixpk= 745, nxpk= 20, iat=1198, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 231, 232, &end # # 0 AMB 20-2:747 0 AMB 20-1:747 2.80 (# 747:20 Double Ambig) &rst ixpk= 747, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 469, 413, igr2= 471, 472, 471, 472, &end # # 0 AMB 20-2:748 30 ASN HB- 2.80 (# 748:20 Single Ambig) &rst ixpk= 748, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 469, 413, igr2= 471, 472, &end # # 63 GLU HA 63 GLU HG+ 3.50 (# 749:20 Unique 2.44, 3.30 A) &rst ixpk= 749, nxpk= 20, iat=1000, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1005,1006, &end # # 63 GLU HA 63 GLU HG- 3.50 (# 751:20 Unique 2.44, 3.30 A) &rst ixpk= 751, nxpk= 20, iat=1000, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1005,1006, &end # # 22 GLU HA 0 AMB 20-1:752 2.80 (# 752:20 Single Ambig) &rst ixpk= 752, nxpk= 20, iat= 334, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr2= 339, 340, 339, 340, &end # # 0 AMB 20-2:753 0 AMB 20-1:753 3.50 (# 753:20 Double Ambig) &rst ixpk= 753, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 958, 404, 405, igr2=1005,1006, 339, 340, &end # # 0 AMB 20-2:754 0 AMB 20-1:754 5.50 (# 754:20 Double Ambig) &rst ixpk= 754, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1=1015, 349, igr2=1005,1006, 339, 340, 339, 340, &end # # 76 MET HA 76 MET HB- 4.50 (# 759:20 Unique 2.53, 2.80 A) &rst ixpk= 759, nxpk= 20, iat=1198, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1200,1201, &end # # 24 MET HA 24 MET HB- 3.50 (# 760:20 Unique 2.43, 2.77 A) &rst ixpk= 760, nxpk= 20, iat= 366, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 368, 369, &end # # 0 AMB 20-2:761 0 AMB 20-1:761 2.80 (# 761:20 Double Ambig) &rst ixpk= 761, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 413, 366, igr2= 415, 416, 415, 416, 415, 416, &end # # 37 GLU HA 37 GLU HB+ 4.50 (# 762:20 Unique 2.52, 2.83 A) &rst ixpk= 762, nxpk= 20, iat= 583, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 585, 586, &end # # 22 GLU HA 22 GLU HB+ 3.50 (# 764:20 Unique 2.51, 2.80 A) &rst ixpk= 764, nxpk= 20, iat= 334, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 336, 337, &end # # 63 GLU HA 63 GLU HB- 3.50 (# 765:20 Unique 2.23, 2.77 A) &rst ixpk= 765, nxpk= 20, iat=1000, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1002,1003, &end # # 22 GLU HA 22 GLU HB- 3.50 (# 766:20 Unique 2.51, 2.80 A) &rst ixpk= 766, nxpk= 20, iat= 334, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 336, 337, &end # # 19 GLU HA 19 GLU HB+ 4.50 (# 767:20 Unique 2.42, 2.72 A) &rst ixpk= 767, nxpk= 20, iat= 291, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 293, 294, &end # # 0 AMB 20-2:770 0 AMB 20-1:770 3.50 (# 770:20 Double Ambig) &rst ixpk= 770, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06, igr1= 519, 520, 672, 673, igr2= 522, 523, 675, 676, &end # # 42 PRO HA 42 PRO HG+ 4.50 (# 771:20 Unique 2.74, 3.84 A) &rst ixpk= 771, nxpk= 20, iat= 681, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 675, 676, &end # # 42 PRO HD- 42 PRO HG+ 3.50 (# 772:20 Unique 2.32, 2.61 A) &rst ixpk= 772, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 672, 673, igr2= 675, 676, &end # # 42 PRO HA 42 PRO HG- 4.50 (# 774:20 Unique 2.74, 3.84 A) &rst ixpk= 774, nxpk= 20, iat= 681, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 675, 676, &end # # 42 PRO HD+ 42 PRO HG- 3.50 (# 775:20 Unique 2.32, 2.61 A) &rst ixpk= 775, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 672, 673, igr2= 675, 676, &end # # 6 PRO HD+ 6 PRO HG+ 2.80 (# 778:20 Unique 2.35, 2.62 A) &rst ixpk= 778, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 78, 79, igr2= 81, 82, &end # # 19 GLU HA 0 AMB 20-1:782 3.50 (# 782:20 Single Ambig) &rst ixpk= 782, nxpk= 20, iat= 291, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr2= 296, 297, 296, 297, &end # # 17 PRO HA 17 PRO HB+ 4.50 (# 783:20 Unique 2.31, 2.54 A) &rst ixpk= 783, nxpk= 20, iat= 270, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 267, 268, &end # # 6 PRO HD+ 6 PRO HB- 4.50 (# 784:20 Unique 2.72, 3.63 A) &rst ixpk= 784, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 78, 79, igr2= 84, 85, &end # # 0 AMB 20-2:785 0 AMB 20-1:785 4.50 (# 785:20 Double Ambig) &rst ixpk= 785, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68, igr1=1142,1143,1142,1143,1142,1143, igr2=1145,1146,1145,1146,1145,1146, &end # # 7 PRO HD+ 7 PRO HG+ 3.50 (# 786:20 Unique 2.33, 2.61 A) &rst ixpk= 786, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 92, 93, igr2= 95, 96, &end # # 6 PRO HD+ 6 PRO HG- 2.80 (# 787:20 Unique 2.35, 2.62 A) &rst ixpk= 787, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 78, 79, igr2= 81, 82, &end # # 18 GLU HA 0 AMB 20-1:788 2.80 (# 788:20 Single Ambig) &rst ixpk= 788, nxpk= 20, iat= 276, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr2= 278, 279, 278, 279, &end # # 18 GLU HA 0 AMB 20-1:789 3.50 (# 789:20 Single Ambig) &rst ixpk= 789, nxpk= 20, iat= 276, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr2= 281, 282, 281, 282, &end # # 7 PRO HD+ 7 PRO HG- 4.50 (# 790:20 Unique 2.33, 2.61 A) &rst ixpk= 790, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 92, 93, igr2= 95, 96, &end # # 0 AMB 20-2:791 0 AMB 20-1:791 4.50 (# 791:20 Double Ambig) &rst ixpk= 791, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 270, 502, 503, igr2= 278, 279, 278, 279, 485, 486, &end # # 13 LEU HA 13 LEU HG 4.50 (# 795:20 Unique 2.37, 2.42 A) &rst ixpk= 795, nxpk= 20, iat= 196, 201, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 20-2:796 11 LEU HG 4.50 (# 796:20 Single Ambig) &rst ixpk= 796, nxpk= 20, iat= -1, 162, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 157, 938, &end # # 11 LEU HA 11 LEU HB+ 4.50 (# 797:20 Unique 2.43, 2.78 A) &rst ixpk= 797, nxpk= 20, iat= 157, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 159, 160, &end # # 13 LEU HA 13 LEU HB+ 4.50 (# 798:20 Unique 2.69, 2.88 A) &rst ixpk= 798, nxpk= 20, iat= 196, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 198, 199, &end # # 14 THR HA 47 ILE HB 5.50 (# 799:20 Unique 3.08, 3.34 A) &rst ixpk= 799, nxpk= 20, iat= 215, 756, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 10 ILE HA 10 ILE HB 4.50 (# 800:20 Unique 3.01, 3.04 A) &rst ixpk= 800, nxpk= 20, iat= 138, 140, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 12 PHE HA 12 PHE HB- 4.50 (# 801:20 Unique 2.45, 2.76 A) &rst ixpk= 801, nxpk= 20, iat= 176, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 178, 179, &end # # 45 HIS HA 45 HIS HB- 3.50 (# 804:20 Unique 2.29, 2.76 A) &rst ixpk= 804, nxpk= 20, iat= 725, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 727, 728, &end # # 45 HIS HA 45 HIS HB+ 3.50 (# 805:20 Unique 2.29, 2.76 A) &rst ixpk= 805, nxpk= 20, iat= 725, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 727, 728, &end # # 12 PHE HA 12 PHE HB+ 4.50 (# 815:20 Unique 2.45, 2.76 A) &rst ixpk= 815, nxpk= 20, iat= 176, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 178, 179, &end # # 21 ASN HA 21 ASN HB+ 3.50 (# 816:20 Unique 2.39, 2.71 A) &rst ixpk= 816, nxpk= 20, iat= 320, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 322, 323, &end # # 21 ASN HA 21 ASN HB- 2.80 (# 817:20 Unique 2.39, 2.71 A) &rst ixpk= 817, nxpk= 20, iat= 320, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2= 322, 323, &end # # 0 AMB 20-2:818 58 SER HA 4.50 (# 818:20 Single Ambig) &rst ixpk= 818, nxpk= 20, iat= -1, 933, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 938, 541, &end # # 0 AMB 20-2:819 0 AMB 20-1:819 4.50 (# 819:20 Double Ambig) &rst ixpk= 819, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 834, 938, igr2= 836, 837, 836, 837, 836, 837, &end # # 0 AMB 20-2:820 0 AMB 20-1:820 4.50 (# 820:20 Double Ambig) &rst ixpk= 820, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 834, 938, igr2= 836, 837, 836, 837, 836, 837, &end # # 80 PHE HA 80 PHE HB+ 4.50 (# 822:20 Unique 2.50, 2.79 A) &rst ixpk= 822, nxpk= 20, iat=1270, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1272,1273, &end # # 58 SER HG 58 SER HB- 3.50 (# 824:20 Unique 2.11, 2.33 A) &rst ixpk= 824, nxpk= 20, iat= 938, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 935, 936, &end # # 6 PRO HA 7 PRO HD- 3.50 (# 825:20 Unique 2.12, 2.49 A) &rst ixpk= 825, nxpk= 20, iat= 87, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 92, 93, &end # # 16 LEU HA 17 PRO HD+ 4.50 (# 826:20 Unique 2.33, 2.48 A) &rst ixpk= 826, nxpk= 20, iat= 243, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 261, 262, &end # # 16 LEU HA 17 PRO HD- 4.50 (# 827:20 Unique 2.33, 2.48 A) &rst ixpk= 827, nxpk= 20, iat= 243, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 261, 262, &end # # 68 PHE HB+ 68 PHE HA 4.50 (# 828:20 Unique 2.42, 2.74 A) &rst ixpk= 828, nxpk= 20, iat= -1,1068, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1070,1071, &end # # 68 PHE HB- 68 PHE HA 3.50 (# 829:20 Unique 2.42, 2.74 A) &rst ixpk= 829, nxpk= 20, iat= -1,1068, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1070,1071, &end # # 0 AMB 20-2:830 56 LEU HA 3.50 (# 830:20 Single Ambig) &rst ixpk= 830, nxpk= 20, iat= -1, 897, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 946, 947, 946, 947, &end # # 0 AMB 20-2:831 83 LYS HA 4.50 (# 831:20 Single Ambig) &rst ixpk= 831, nxpk= 20, iat= -1,1322, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1333,1334,1333,1334,1311,1312, &end # # 0 AMB 20-2:832 83 LYS HA 4.50 (# 832:20 Single Ambig) &rst ixpk= 832, nxpk= 20, iat= -1,1322, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1333,1334,1333,1334,1311,1312, &end # # 35 PHE HB+ 30 ASN HA 4.50 (# 833:20 Unique 2.70, 4.04 A) &rst ixpk= 833, nxpk= 20, iat= -1, 469, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 543, 544, &end # # 35 PHE HB- 30 ASN HA 3.50 (# 834:20 Unique 2.70, 4.04 A) &rst ixpk= 834, nxpk= 20, iat= -1, 469, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 543, 544, &end # # 58 SER HA 58 SER HB- 4.50 (# 835:20 Unique 2.34, 2.48 A) &rst ixpk= 835, nxpk= 20, iat= 933, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 935, 936, &end # # 17 PRO HD- 16 LEU HA 4.50 (# 836:20 Unique 2.33, 2.48 A) &rst ixpk= 836, nxpk= 20, iat= -1, 243, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 261, 262, &end # # 29 PHE HB+ 29 PHE HA 4.50 (# 838:20 Unique 2.48, 2.78 A) &rst ixpk= 838, nxpk= 20, iat= -1, 449, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 451, 452, &end # # 0 AMB 20-2:841 59 ASN HA 3.50 (# 841:20 Single Ambig) &rst ixpk= 841, nxpk= 20, iat= -1, 944, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 946, 947, 946, 947, &end # # 43 ASN HB- 43 ASN HA 2.80 (# 847:20 Unique 2.18, 2.69 A) &rst ixpk= 847, nxpk= 20, iat= -1, 687, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 689, 690, &end # # 0 AMB 20-2:848 81 ALA HA 3.50 (# 848:20 Single Ambig) &rst ixpk= 848, nxpk= 20, iat= -1,1290, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 178, 179,1311,1312, &end # # 0 AMB 20-2:851 36 LYS HA 5.50 (# 851:20 Single Ambig) &rst ixpk= 851, nxpk= 20, iat= -1, 561, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 572, 573, 572, 573, &end # # 0 AMB 20-2:852 53 THR HA 4.50 (# 852:20 Single Ambig) &rst ixpk= 852, nxpk= 20, iat= -1, 854, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 572, 573, 572, 573, &end # # 0 AMB 20-2:853 70 ILE HA 5.50 (# 853:20 Single Ambig) &rst ixpk= 853, nxpk= 20, iat= -1,1110, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1088,1129,1131,1188, &end # # 21 ASN HA 22 GLU HA 4.50 (# 857:20 Unique 4.19, 4.32 A) &rst ixpk= 857, nxpk= 20, iat= 320, 334, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 41 VAL HA 42 PRO HD+ 3.50 (# 860:20 Unique 2.17, 2.35 A) &rst ixpk= 860, nxpk= 20, iat= 657, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 672, 673, &end # # 41 VAL HA 42 PRO HD- 3.50 (# 861:20 Unique 2.17, 2.35 A) &rst ixpk= 861, nxpk= 20, iat= 657, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 672, 673, &end # # 32 PHE HA 33 PRO HD- 3.50 (# 862:20 Unique 2.03, 2.34 A) &rst ixpk= 862, nxpk= 20, iat= 500, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 519, 520, &end # # 5 GLN HA 6 PRO HD+ 2.80 (# 863:20 Unique 2.33, 2.54 A) &rst ixpk= 863, nxpk= 20, iat= 62, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2= 78, 79, &end # # 0 AMB 20-2:864 0 AMB 20-1:864 3.50 (# 864:20 Double Ambig) &rst ixpk= 864, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1=1131,1129, igr2=1142,1143,1142,1143, &end # # 53 THR HB 34 GLY HA+ 4.50 (# 865:20 Unique 2.43, 2.94 A) &rst ixpk= 865, nxpk= 20, iat= 856, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 534, 535, &end # # 32 PHE HA 32 PHE HB+ 5.50 (# 872:20 Unique 2.36, 2.70 A) &rst ixpk= 872, nxpk= 20, iat= 500, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 502, 503, &end # # 15 ASN HA 15 ASN HB+ 3.50 (# 873:20 Unique 2.51, 2.78 A) &rst ixpk= 873, nxpk= 20, iat= 229, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 231, 232, &end # # 21 ASN HA 20 THR HA 4.50 (# 874:20 Unique 4.48, 4.50 A) &rst ixpk= 874, nxpk= 20, iat= 320, 306, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 20-2:875 0 AMB 20-1:875 2.80 (# 875:20 Double Ambig) &rst ixpk= 875, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 366, 413, igr2= 418, 419, 418, 419, 418, 419, &end # # 23 MET HA 23 MET HG+ 3.50 (# 876:20 Unique 2.39, 3.05 A) &rst ixpk= 876, nxpk= 20, iat= 349, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 354, 355, &end # # 24 MET HA 24 MET HG+ 2.80 (# 877:20 Unique 2.45, 3.15 A) &rst ixpk= 877, nxpk= 20, iat= 366, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2= 371, 372, &end # # 58 SER HB+ 58 SER HA 3.50 (# 878:20 Unique 2.34, 2.48 A) &rst ixpk= 878, nxpk= 20, iat= -1, 933, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 935, 936, &end # # 83 LYS HA 0 AMB 20-1:881 4.50 (# 881:20 Single Ambig) &rst ixpk= 881, nxpk= 20, iat=1322, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2=1333,1334,1333,1334, &end # # 36 LYS HA 0 AMB 20-1:882 4.50 (# 882:20 Single Ambig) &rst ixpk= 882, nxpk= 20, iat= 561, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2= 572, 573, 572, 573, &end # # 43 ASN HA 0 AMB 20-1:883 2.80 (# 883:20 Single Ambig) &rst ixpk= 883, nxpk= 20, iat= 687, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr2= 689, 690, 689, 690, &end # # 43 ASN HA 43 ASN HB- 2.80 (# 884:20 Unique 2.18, 2.69 A) &rst ixpk= 884, nxpk= 20, iat= 687, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2= 689, 690, &end # # 34 GLY HA+ 33 PRO HA 4.50 (# 886:20 Unique 4.50, 4.91 A) &rst ixpk= 886, nxpk= 20, iat= -1, 528, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 534, 535, &end # # 7 PRO HD+ 6 PRO HA 2.80 (# 889:20 Unique 2.12, 2.49 A) &rst ixpk= 889, nxpk= 20, iat= -1, 87, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 92, 93, &end # # 42 PRO HD+ 41 VAL HA 2.80 (# 891:20 Unique 2.17, 2.35 A) &rst ixpk= 891, nxpk= 20, iat= -1, 657, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 672, 673, &end # # 42 PRO HD- 41 VAL HA 2.80 (# 892:20 Unique 2.17, 2.35 A) &rst ixpk= 892, nxpk= 20, iat= -1, 657, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 672, 673, &end # # 72 PRO HD+ 71 THR HA 2.80 (# 893:20 Unique 2.16, 2.62 A) &rst ixpk= 893, nxpk= 20, iat= -1,1129, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1142,1143, &end # # 15 ASN HB+ 15 ASN HA 3.50 (# 895:20 Unique 2.51, 2.78 A) &rst ixpk= 895, nxpk= 20, iat= -1, 229, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 231, 232, &end # # 6 PRO HD+ 5 GLN HA 2.80 (# 896:20 Unique 2.33, 2.54 A) &rst ixpk= 896, nxpk= 20, iat= -1, 62, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 78, 79, &end # # 64 ALA MB 61 ALA HA 3.50 (# 905:20 Unique 2.43, 3.31 A) &rst ixpk= 905, nxpk= 20, iat= -1, 968, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1017,1018,1019, &end # # 39 ARG HG+ 39 ARG HD+ 3.50 (# 906:20 Unique 2.22, 2.71 A) &rst ixpk= 906, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 619, 620, igr2= 622, 623, &end # # 0 AMB 20-2:907 0 AMB 20-1:907 3.50 (# 907:20 Double Ambig) &rst ixpk= 907, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 616, 617, 616, 617, 821, 822, igr2= 622, 623, 622, 623, 622, 623, &end # # 50 VAL HB 49 PHE HB- 5.50 (# 908:20 Unique 5.20, 5.82 A) &rst ixpk= 908, nxpk= 20, iat= 805, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 785, 786, &end # # 0 AMB 20-2:909 49 PHE HB- 7.00 (# 909:20 Single Ambig) &rst ixpk= 909, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.90, r4=10.40, igr1= 159, 160, 198, 199, igr2= 785, 786, &end # # 0 AMB 20-2:910 0 AMB 20-1:910 2.80 (# 910:20 Double Ambig) &rst ixpk= 910, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.41, r4= 6.91, igr1=1308,1309,1308,1309,1308,1309,1330,1331,1330,1331, 1330,1331, igr2=1311,1312,1311,1312,1311,1312,1333,1334,1333,1334, 1333,1334, &end # # 0 AMB 20-2:911 0 AMB 20-1:911 2.80 (# 911:20 Double Ambig) &rst ixpk= 911, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.81, r4= 6.31, igr1=1327,1328,1327,1328,1327,1328,1305,1306, igr2=1333,1334,1333,1334,1333,1334,1311,1312,1311,1312, &end # # 0 AMB 20-2:912 69 LYS HE- 2.80 (# 912:20 Single Ambig) &rst ixpk= 912, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1=1093,1094,1096,1097, igr2=1099,1100, &end # # 0 AMB 20-2:913 69 LYS HE- 3.50 (# 913:20 Single Ambig) &rst ixpk= 913, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.14, r4= 5.64, igr1=1093,1094,1190,1191,1192, igr2=1099,1100, &end # # 0 AMB 20-2:914 0 AMB 20-1:914 2.80 (# 914:20 Double Ambig) &rst ixpk= 914, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.61, r4= 5.11, igr1=1093,1094,1190,1191,1192, igr2=1099,1100,1099,1100, &end # # 0 AMB 20-2:915 0 AMB 20-1:915 2.80 (# 915:20 Double Ambig) &rst ixpk= 915, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94, igr1= 569, 570, 569, 570, igr2= 572, 573, 572, 573, &end # # 0 AMB 20-2:916 0 AMB 20-1:916 2.80 (# 916:20 Double Ambig) &rst ixpk= 916, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94, igr1= 563, 564, 563, 564, igr2= 572, 573, 572, 573, &end # # 61 ALA MB 58 SER HA 3.50 (# 918:20 Unique 2.57, 3.45 A) &rst ixpk= 918, nxpk= 20, iat= -1, 933, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 970, 971, 972, &end # # 10 ILE MD1 0 AMB 20-1:920 4.50 (# 920:20 Single Ambig) &rst ixpk= 920, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 149, 150, 151, igr2=1333,1334,1333,1334, &end # # 70 ILE MG2 17 PRO HD- 4.50 (# 921:20 Unique 2.35, 3.69 A) &rst ixpk= 921, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1114,1115,1116, igr2= 261, 262, &end # # 0 AMB 20-2:922 0 AMB 20-1:922 4.50 (# 922:20 Double Ambig) &rst ixpk= 922, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.58, r4= 9.08, igr1= 661, 662, 663, 665, 666, 667, 661, 662, 663, 665, 666, 667, igr2= 709, 710, 709, 710, &end # # 0 AMB 20-2:923 44 ARG HD- 4.50 (# 923:20 Single Ambig) &rst ixpk= 923, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 661, 662, 663, 665, 666, 667, 661, 662, 663, 665, 666, 667, igr2= 709, 710, &end # # 10 ILE MG2 0 AMB 20-1:924 4.50 (# 924:20 Single Ambig) &rst ixpk= 924, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 142, 143, 144, igr2= 785, 786,1333,1334,1333,1334, &end # # 28 LEU MDY 28 LEU HA 3.50 (# 925:20 Unique 2.14, 3.82 A) &rst ixpk= 925, nxpk= 20, iat= -1, 430, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 437, 438, 439, 441, 442, 443, &end # # 28 LEU MDX 28 LEU HA 3.50 (# 926:20 Unique 2.14, 3.82 A) &rst ixpk= 926, nxpk= 20, iat= -1, 430, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 437, 438, 439, 441, 442, 443, &end # # 28 LEU MDX 0 AMB 20-1:927 4.50 (# 927:20 Single Ambig) &rst ixpk= 927, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 437, 438, 439, 441, 442, 443, igr2= 418, 419, 418, 419, &end # # 65 LEU MDY 68 PHE HB+ 4.50 (# 928:20 Unique 2.92, 4.77 A) &rst ixpk= 928, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1=1032,1033,1034,1036,1037,1038, igr2=1070,1071, &end # # 65 LEU MDY 65 LEU HA 2.80 (# 929:20 Unique 2.16, 3.80 A) &rst ixpk= 929, nxpk= 20, iat= -1,1025, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1=1032,1033,1034,1036,1037,1038, &end # # 61 ALA MB 29 PHE HA 4.50 (# 930:20 Unique 4.09, 5.22 A) &rst ixpk= 930, nxpk= 20, iat= -1, 449, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 970, 971, 972, &end # # 40 LEU MDY 22 GLU HA 3.50 (# 931:20 Unique 2.67, 4.01 A) &rst ixpk= 931, nxpk= 20, iat= -1, 334, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 645, 646, 647, 649, 650, 651, &end # # 25 LEU HG 22 GLU HA 4.50 (# 932:20 Unique 3.54, 3.77 A) &rst ixpk= 932, nxpk= 20, iat= 388, 334, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 78 ILE MD1 62 LYS HA 2.80 (# 933:20 Unique 2.23, 2.84 A) &rst ixpk= 933, nxpk= 20, iat= -1, 978, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1=1248,1249,1250, &end # # 78 ILE MG2 62 LYS HA 2.80 (# 934:20 Unique 2.17, 3.43 A) &rst ixpk= 934, nxpk= 20, iat= -1, 978, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1=1241,1242,1243, &end # # 56 LEU MDY 56 LEU HA 2.80 (# 935:20 Unique 2.20, 3.64 A) &rst ixpk= 935, nxpk= 20, iat= -1, 897, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 904, 905, 906, 908, 909, 910, &end # # 78 ILE MD1 66 GLN HA 3.50 (# 936:20 Unique 2.68, 3.69 A) &rst ixpk= 936, nxpk= 20, iat= -1,1044, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1248,1249,1250, &end # # 25 LEU MDX 25 LEU HA 3.50 (# 937:20 Unique 2.20, 3.68 A) &rst ixpk= 937, nxpk= 20, iat= -1, 383, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 390, 391, 392, 394, 395, 396, &end # # 25 LEU HG 25 LEU HA 3.50 (# 938:20 Unique 3.25, 3.32 A) &rst ixpk= 938, nxpk= 20, iat= 388, 383, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 47 ILE MG2 14 THR HB 4.50 (# 941:20 Unique 3.07, 4.27 A) &rst ixpk= 941, nxpk= 20, iat= -1, 217, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 758, 759, 760, &end # # 14 THR MG2 14 THR HB 2.80 (# 942:20 Unique 2.37, 2.66 A) &rst ixpk= 942, nxpk= 20, iat= -1, 217, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 219, 220, 221, &end # # 70 ILE HG1+ 70 ILE HA 3.50 (# 946:20 Unique 2.71, 2.85 A) &rst ixpk= 946, nxpk= 20, iat= -1,1110, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1118,1119, &end # # 70 ILE MG2 70 ILE HA 3.50 (# 947:20 Unique 2.54, 3.16 A) &rst ixpk= 947, nxpk= 20, iat= -1,1110, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1114,1115,1116, &end # # 38 VAL MGX 26 SER HB+ 5.50 (# 948:20 Unique 2.88, 5.87 A) &rst ixpk= 948, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 602, 603, 604, 606, 607, 608, igr2= 404, 405, &end # # 38 VAL MGX 26 SER HB- 4.50 (# 949:20 Unique 2.88, 5.87 A) &rst ixpk= 949, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 602, 603, 604, 606, 607, 608, igr2= 404, 405, &end # # 38 VAL MGX 26 SER HA 4.50 (# 950:20 Unique 2.48, 4.44 A) &rst ixpk= 950, nxpk= 20, iat= -1, 402, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 602, 603, 604, 606, 607, 608, &end # # 3 THR MG2 3 THR HA 2.80 (# 951:20 Unique 2.39, 3.02 A) &rst ixpk= 951, nxpk= 20, iat= -1, 33, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 37, 38, 39, &end # # 17 PRO HB- 17 PRO HA 2.80 (# 952:20 Unique 2.31, 2.54 A) &rst ixpk= 952, nxpk= 20, iat= -1, 270, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 267, 268, &end # # 73 THR MG2 73 THR HA 2.80 (# 953:20 Unique 2.42, 3.04 A) &rst ixpk= 953, nxpk= 20, iat= -1,1157, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1=1161,1162,1163, &end # # 38 VAL MGY 22 GLU HA 2.80 (# 954:20 Unique 2.41, 4.37 A) &rst ixpk= 954, nxpk= 20, iat= -1, 334, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 602, 603, 604, 606, 607, 608, &end # # 38 VAL MGX 22 GLU HA 4.50 (# 955:20 Unique 2.41, 4.37 A) &rst ixpk= 955, nxpk= 20, iat= -1, 334, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 602, 603, 604, 606, 607, 608, &end # # 0 AMB 20-2:956 68 PHE HA 4.50 (# 956:20 Single Ambig) &rst ixpk= 956, nxpk= 20, iat= -1,1068, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1=1090,1091,1027,1028,1027,1028,1118,1119, &end # # 0 AMB 20-2:957 41 VAL HA 2.80 (# 957:20 Single Ambig) &rst ixpk= 957, nxpk= 20, iat= -1, 657, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 661, 662, 663, 665, 666, 667, 661, 662, 663, 665, 666, 667, &end # # 79 THR MG2 79 THR HA 3.50 (# 958:20 Unique 2.35, 2.97 A) &rst ixpk= 958, nxpk= 20, iat= -1,1256, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1260,1261,1262, &end # # 75 ALA MB 74 HIS HA 4.50 (# 959:20 Unique 4.47, 5.03 A) &rst ixpk= 959, nxpk= 20, iat= -1,1171, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1190,1191,1192, &end # # 25 LEU HB- 25 LEU HA 4.50 (# 960:20 Unique 2.43, 2.75 A) &rst ixpk= 960, nxpk= 20, iat= -1, 383, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 385, 386, &end # # 0 AMB 20-2:961 0 AMB 20-1:961 4.50 (# 961:20 Double Ambig) &rst ixpk= 961, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 310, 311, 312,1190,1191,1192, igr2= 383,1198, &end # # 0 AMB 20-2:962 0 AMB 20-1:962 4.50 (# 962:20 Double Ambig) &rst ixpk= 962, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 432, 433,1121,1122,1123, igr2= 383,1198, &end # # 28 LEU HB+ 28 LEU HA 3.50 (# 964:20 Unique 2.56, 2.81 A) &rst ixpk= 964, nxpk= 20, iat= -1, 430, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 432, 433, &end # # 79 THR MG2 2 GLN HA 4.50 (# 965:20 Unique 2.76, 4.85 A) &rst ixpk= 965, nxpk= 20, iat= -1, 16, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1260,1261,1262, &end # # 0 AMB 20-2:966 37 GLU HA 4.50 (# 966:20 Single Ambig) &rst ixpk= 966, nxpk= 20, iat= -1, 583, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 602, 603, 604, 606, 607, 608, 563, 564, &end # # 0 AMB 20-2:968 65 LEU HA 3.50 (# 968:20 Single Ambig) &rst ixpk= 968, nxpk= 20, iat= -1,1025, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1027,1028,1027,1028, &end # # 65 LEU HG 65 LEU HA 4.50 (# 969:20 Unique 3.06, 3.10 A) &rst ixpk= 969, nxpk= 20, iat=1030,1025, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 20-2:970 48 ALA HA 2.80 (# 970:20 Single Ambig) &rst ixpk= 970, nxpk= 20, iat= -1, 773, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 661, 662, 663, 665, 666, 667, 661, 662, 663, 665, 666, 667, &end # # 0 AMB 20-2:973 0 AMB 20-1:973 3.50 (# 973:20 Double Ambig) &rst ixpk= 973, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.67, r4= 7.17, igr1= 661, 662, 663, 665, 666, 667, 661, 662, 663, 665, 666, 667, igr2= 672, 673, 672, 673, &end # # 0 AMB 20-2:974 42 PRO HD- 3.50 (# 974:20 Single Ambig) &rst ixpk= 974, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1= 661, 662, 663, 665, 666, 667, 661, 662, 663, 665, 666, 667, igr2= 672, 673, &end # # 69 LYS HG+ 72 PRO HD- 4.50 (# 978:20 Unique 5.39, 6.80 A) &rst ixpk= 978, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1093,1094, igr2=1142,1143, &end # # 75 ALA MB 67 GLY HA+ 4.50 (# 979:20 Unique 2.09, 3.86 A) &rst ixpk= 979, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1190,1191,1192, igr2=1061,1062, &end # # 75 ALA MB 67 GLY HA- 3.50 (# 980:20 Unique 2.09, 3.86 A) &rst ixpk= 980, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1190,1191,1192, igr2=1061,1062, &end # # 79 THR MG2 79 THR HB 2.80 (# 983:20 Unique 2.41, 2.65 A) &rst ixpk= 983, nxpk= 20, iat= -1,1258, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1=1260,1261,1262, &end # # 3 THR MG2 3 THR HB 2.80 (# 984:20 Unique 2.40, 2.66 A) &rst ixpk= 984, nxpk= 20, iat= -1, 35, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 37, 38, 39, &end # # 73 THR MG2 73 THR HB 2.80 (# 985:20 Unique 2.44, 2.67 A) &rst ixpk= 985, nxpk= 20, iat= -1,1159, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1=1161,1162,1163, &end # # 20 THR MG2 20 THR HB 2.80 (# 986:20 Unique 2.42, 2.66 A) &rst ixpk= 986, nxpk= 20, iat= -1, 308, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 310, 311, 312, &end # # 0 AMB 20-2:987 53 THR HA 3.50 (# 987:20 Single Ambig) &rst ixpk= 987, nxpk= 20, iat= -1, 854, r1= 1.30, r2= 1.80, r3= 4.58, r4= 5.08, igr1= 858, 859, 860, 563, 564, &end # # 0 AMB 20-2:988 53 THR HA 4.50 (# 988:20 Single Ambig) &rst ixpk= 988, nxpk= 20, iat= -1, 854, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 569, 570, 566, 567, &end # # 20 THR MG2 20 THR HA 3.50 (# 989:20 Unique 2.42, 3.09 A) &rst ixpk= 989, nxpk= 20, iat= -1, 306, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 310, 311, 312, &end # # 69 LYS HG+ 72 PRO HA 4.50 (# 990:20 Unique 2.81, 3.74 A) &rst ixpk= 990, nxpk= 20, iat= -1,1151, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1093,1094, &end # # 62 LYS HB- 62 LYS HA 4.50 (# 991:20 Unique 2.31, 2.70 A) &rst ixpk= 991, nxpk= 20, iat= -1, 978, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 980, 981, &end # # 7 PRO HG- 7 PRO HD+ 4.50 (# 992:20 Unique 2.33, 2.61 A) &rst ixpk= 992, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 95, 96, igr2= 92, 93, &end # # 7 PRO HG- 7 PRO HD- 3.50 (# 993:20 Unique 2.33, 2.61 A) &rst ixpk= 993, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 95, 96, igr2= 92, 93, &end # # 0 AMB 20-2:994 0 AMB 20-1:994 4.50 (# 994:20 Double Ambig) &rst ixpk= 994, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1= 706, 707, 706, 707, igr2= 709, 710, 709, 710, &end # # 0 AMB 20-2:995 44 ARG HD- 4.50 (# 995:20 Single Ambig) &rst ixpk= 995, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 706, 707, 706, 707, igr2= 709, 710, &end # # 0 AMB 20-2:996 18 GLU HA 2.80 (# 996:20 Single Ambig) &rst ixpk= 996, nxpk= 20, iat= -1, 276, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 278, 279, 278, 279, &end # # 0 AMB 20-2:997 7 PRO HD- 3.50 (# 997:20 Single Ambig) &rst ixpk= 997, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 95, 96, 84, 85, igr2= 92, 93, &end # # 0 AMB 20-2:998 39 ARG HD- 3.50 (# 998:20 Single Ambig) &rst ixpk= 998, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 616, 617, 616, 617, 821, 822, igr2= 622, 623, &end # # 0 AMB 20-2:999 18 GLU HA 3.50 (# 999:20 Single Ambig) &rst ixpk= 999, nxpk= 20, iat= -1, 276, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 281, 282, 281, 282, &end # # 6 PRO HB+ 7 PRO HD- 4.50 (# 1000:20 Unique 2.34, 3.64 A) &rst ixpk= 1000, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 84, 85, igr2= 92, 93, &end # # 76 MET HG+ 70 ILE HA 7.00 (# 1001:20 Unique 6.97, 7.60 A) &rst ixpk= 1001, nxpk= 20, iat= -1,1110, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1=1203,1204, &end # # 23 MET HG+ 23 MET HA 3.50 (# 1002:20 Unique 2.39, 3.05 A) &rst ixpk= 1002, nxpk= 20, iat= -1, 349, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 354, 355, &end # # 23 MET HG- 23 MET HA 3.50 (# 1003:20 Unique 2.39, 3.05 A) &rst ixpk= 1003, nxpk= 20, iat= -1, 349, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 354, 355, &end # # 24 MET HG+ 24 MET HA 2.80 (# 1004:20 Unique 2.45, 3.15 A) &rst ixpk= 1004, nxpk= 20, iat= -1, 366, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 371, 372, &end # # 24 MET HG- 24 MET HA 3.50 (# 1005:20 Unique 2.45, 3.15 A) &rst ixpk= 1005, nxpk= 20, iat= -1, 366, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 371, 372, &end # # 0 AMB 20-2:1006 27 MET HA 3.50 (# 1006:20 Single Ambig) &rst ixpk= 1006, nxpk= 20, iat= -1, 413, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 418, 419, 418, 419, &end # # 0 AMB 20-2:1007 76 MET HA 3.50 (# 1007:20 Single Ambig) &rst ixpk= 1007, nxpk= 20, iat= -1,1198, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1203,1204, 231, 232, &end # # 66 GLN HG- 66 GLN HA 3.50 (# 1008:20 Unique 2.22, 3.18 A) &rst ixpk= 1008, nxpk= 20, iat= -1,1044, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1049,1050, &end # # 30 ASN HB+ 30 ASN HA 2.80 (# 1009:20 Unique 2.20, 2.73 A) &rst ixpk= 1009, nxpk= 20, iat= -1, 469, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 471, 472, &end # # 12 PHE HB- 81 ALA HA 3.50 (# 1010:20 Unique 2.54, 3.13 A) &rst ixpk= 1010, nxpk= 20, iat= -1,1290, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 178, 179, &end # # 33 PRO HB+ 33 PRO HA 3.50 (# 1011:20 Unique 2.27, 2.58 A) &rst ixpk= 1011, nxpk= 20, iat= -1, 528, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 525, 526, &end # # 33 PRO HG+ 33 PRO HA 4.50 (# 1012:20 Unique 2.84, 3.78 A) &rst ixpk= 1012, nxpk= 20, iat= -1, 528, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 522, 523, &end # # 0 AMB 20-2:1013 3 THR HA 4.50 (# 1013:20 Single Ambig) &rst ixpk= 1013, nxpk= 20, iat= -1, 33, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 52, 53, 21, 22, &end # # 5 GLN HG+ 4 GLU HA 5.50 (# 1014:20 Unique 3.53, 4.86 A) &rst ixpk= 1014, nxpk= 20, iat= -1, 47, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 67, 68, &end # # 15 ASN HB- 15 ASN HA 3.50 (# 1015:20 Unique 2.51, 2.78 A) &rst ixpk= 1015, nxpk= 20, iat= -1, 229, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 231, 232, &end # # 42 PRO HB+ 42 PRO HA 2.80 (# 1018:20 Unique 2.31, 2.56 A) &rst ixpk= 1018, nxpk= 20, iat= -1, 681, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 678, 679, &end # # 0 AMB 20-2:1019 22 GLU HA 2.80 (# 1019:20 Single Ambig) &rst ixpk= 1019, nxpk= 20, iat= -1, 334, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 339, 340, 339, 340, &end # # 24 MET HB+ 24 MET HA 2.80 (# 1020:20 Unique 2.43, 2.77 A) &rst ixpk= 1020, nxpk= 20, iat= -1, 366, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 368, 369, &end # # 0 AMB 20-2:1021 9 GLN HA 4.50 (# 1021:20 Single Ambig) &rst ixpk= 1021, nxpk= 20, iat= -1, 121, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 126, 127, 126, 127, &end # # 9 GLN HB+ 9 GLN HA 3.50 (# 1022:20 Unique 2.33, 2.41 A) &rst ixpk= 1022, nxpk= 20, iat= -1, 121, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 123, 124, &end # # 63 GLU HG- 63 GLU HA 3.50 (# 1023:20 Unique 2.44, 3.30 A) &rst ixpk= 1023, nxpk= 20, iat= -1,1000, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1005,1006, &end # # 63 GLU HG+ 63 GLU HA 3.50 (# 1024:20 Unique 2.44, 3.30 A) &rst ixpk= 1024, nxpk= 20, iat= -1,1000, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1005,1006, &end # # 0 AMB 20-2:1025 0 AMB 20-1:1025 4.50 (# 1025:20 Double Ambig) &rst ixpk= 1025, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1=1200,1201, 368, 369, igr2=1198, 383, &end # # 0 AMB 20-2:1026 57 GLN HA 2.80 (# 1026:20 Single Ambig) &rst ixpk= 1026, nxpk= 20, iat= -1, 916, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 921, 922, 921, 922, &end # # 5 GLN HG- 82 LYS HA 4.50 (# 1027:20 Unique 2.33, 3.69 A) &rst ixpk= 1027, nxpk= 20, iat= -1,1300, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 67, 68, &end # # 30 ASN HB- 30 ASN HA 3.50 (# 1028:20 Unique 2.20, 2.73 A) &rst ixpk= 1028, nxpk= 20, iat= -1, 469, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 471, 472, &end # # 42 PRO HB+ 42 PRO HD+ 4.50 (# 1029:20 Unique 2.76, 3.66 A) &rst ixpk= 1029, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 678, 679, igr2= 672, 673, &end # # 42 PRO HB+ 42 PRO HD- 4.50 (# 1030:20 Unique 2.76, 3.66 A) &rst ixpk= 1030, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 678, 679, igr2= 672, 673, &end # # 33 PRO HG+ 33 PRO HD+ 4.50 (# 1031:20 Unique 2.31, 2.60 A) &rst ixpk= 1031, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 522, 523, igr2= 519, 520, &end # # 33 PRO HG+ 33 PRO HD- 4.50 (# 1032:20 Unique 2.31, 2.60 A) &rst ixpk= 1032, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 522, 523, igr2= 519, 520, &end # # 5 GLN HG- 6 PRO HD+ 4.50 (# 1033:20 Unique 3.04, 4.85 A) &rst ixpk= 1033, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 67, 68, igr2= 78, 79, &end # # 5 GLN HB+ 6 PRO HD+ 2.80 (# 1034:20 Unique 2.11, 3.56 A) &rst ixpk= 1034, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 64, 65, igr2= 78, 79, &end # # 72 PRO HB+ 72 PRO HD- 4.50 (# 1035:20 Unique 2.83, 3.68 A) &rst ixpk= 1035, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1148,1149, igr2=1142,1143, &end # # 5 GLN HG- 6 PRO HD+ 4.50 (# 1036:20 Unique 3.04, 4.85 A) &rst ixpk= 1036, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 67, 68, igr2= 78, 79, &end # # 72 PRO HB+ 72 PRO HA 2.80 (# 1037:20 Unique 2.28, 2.64 A) &rst ixpk= 1037, nxpk= 20, iat= -1,1151, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1148,1149, &end # # 0 AMB 20-2:1039 0 AMB 20-1:1039 4.50 (# 1039:20 Double Ambig) &rst ixpk= 1039, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.39, r4= 8.89, igr1= 146, 147, 146, 147, 149, 150, 151, igr2= 126, 127, 126, 127, 126, 127, &end # # 78 ILE MD1 76 MET HG+ 4.50 (# 1040:20 Unique 2.89, 4.61 A) &rst ixpk= 1040, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1248,1249,1250, igr2=1203,1204, &end # # 0 AMB 20-2:1041 0 AMB 20-1:1041 4.50 (# 1041:20 Double Ambig) &rst ixpk= 1041, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1245,1246,1121,1122,1123, igr2=1203,1204,1203,1204, &end # # 0 AMB 20-2:1042 0 AMB 20-1:1042 4.50 (# 1042:20 Double Ambig) &rst ixpk= 1042, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.58, r4= 9.08, igr1= 250, 251, 252, 254, 255, 256, 203, 204, 205, 207, 208, 209, igr2=1203,1204,1203,1204, &end # # 78 ILE MD1 76 MET HG- 5.50 (# 1043:20 Unique 2.89, 4.61 A) &rst ixpk= 1043, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1248,1249,1250, igr2=1203,1204, &end # # 61 ALA MB 61 ALA HA 2.80 (# 1045:20 Unique 2.42, 2.65 A) &rst ixpk= 1045, nxpk= 20, iat= -1, 968, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 970, 971, 972, &end # # 62 LYS HD+ 62 LYS HE+ 3.50 (# 1046:20 Unique 2.29, 2.71 A) &rst ixpk= 1046, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 986, 987, igr2= 989, 990, &end # # 0 AMB 20-2:1047 0 AMB 20-1:1047 2.80 (# 1047:20 Double Ambig) &rst ixpk= 1047, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.61, r4= 5.11, igr1= 986, 987,1241,1242,1243, igr2= 989, 990, 989, 990, &end # # 62 LYS HD+ 62 LYS HE- 3.50 (# 1048:20 Unique 2.29, 2.71 A) &rst ixpk= 1048, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 986, 987, igr2= 989, 990, &end # # 0 AMB 20-2:1049 62 LYS HE- 2.80 (# 1049:20 Single Ambig) &rst ixpk= 1049, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.11, r4= 4.61, igr1= 986, 987,1241,1242,1243, igr2= 989, 990, &end # # 38 VAL MGY 0 AMB 20-1:1051 2.80 (# 1051:20 Single Ambig) &rst ixpk= 1051, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1= 602, 603, 604, 606, 607, 608, igr2= 339, 340, 339, 340, &end # # 0 AMB 20-2:1052 0 AMB 20-1:1052 2.80 (# 1052:20 Double Ambig) &rst ixpk= 1052, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.34, r4= 5.84, igr1= 602, 603, 604, 606, 607, 608, 983, 984, igr2= 339, 340, 339, 340,1005,1006, &end # # 40 LEU MDY 0 AMB 20-1:1053 3.50 (# 1053:20 Single Ambig) &rst ixpk= 1053, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1= 645, 646, 647, 649, 650, 651, igr2= 339, 340, 339, 340, &end # # 50 VAL MGY 50 VAL HB 2.80 (# 1054:20 Unique 2.42, 2.66 A) &rst ixpk= 1054, nxpk= 20, iat= -1, 805, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 807, 808, 809, 811, 812, 813, &end # # 50 VAL MGX 50 VAL HB 3.50 (# 1055:20 Unique 2.42, 2.66 A) &rst ixpk= 1055, nxpk= 20, iat= -1, 805, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 807, 808, 809, 811, 812, 813, &end # # 28 LEU MDX 28 LEU HG 3.50 (# 1057:20 Unique 2.44, 2.66 A) &rst ixpk= 1057, nxpk= 20, iat= -1, 435, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 437, 438, 439, 441, 442, 443, &end # # 28 LEU MDY 28 LEU HG 3.50 (# 1058:20 Unique 2.44, 2.66 A) &rst ixpk= 1058, nxpk= 20, iat= -1, 435, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 437, 438, 439, 441, 442, 443, &end # # 65 LEU MDY 64 ALA MB 4.50 (# 1059:20 Unique 3.70, 5.41 A) &rst ixpk= 1059, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1=1032,1033,1034,1036,1037,1038, igr2=1017,1018,1019, &end # # 28 LEU MDY 28 LEU HB- 3.50 (# 1060:20 Unique 2.41, 3.32 A) &rst ixpk= 1060, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 437, 438, 439, 441, 442, 443, igr2= 432, 433, &end # # 0 AMB 20-2:1061 28 LEU HB- 3.50 (# 1061:20 Single Ambig) &rst ixpk= 1061, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1= 437, 438, 439, 441, 442, 443,1032,1033,1034,1036, 1037,1038, igr2= 432, 433, &end # # 11 LEU MDX 50 VAL HB 3.50 (# 1062:20 Unique 2.78, 4.95 A) &rst ixpk= 1062, nxpk= 20, iat= -1, 805, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 164, 165, 166, 168, 169, 170, &end # # 70 ILE MD1 70 ILE HG1- 3.50 (# 1063:20 Unique 2.36, 2.66 A) &rst ixpk= 1063, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1121,1122,1123, igr2=1118,1119, &end # # 36 LYS HG- 36 LYS HD+ 3.50 (# 1064:20 Unique 2.35, 2.60 A) &rst ixpk= 1064, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 566, 567, igr2= 569, 570, &end # # 0 AMB 20-2:1065 69 LYS HD- 2.80 (# 1065:20 Single Ambig) &rst ixpk= 1065, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.11, r4= 4.61, igr1=1190,1191,1192,1093,1094, igr2=1096,1097, &end # # 0 AMB 20-2:1068 0 AMB 20-1:1068 2.80 (# 1068:20 Double Ambig) &rst ixpk= 1068, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.61, r4= 5.11, igr1=1190,1191,1192,1093,1094, igr2=1096,1097,1096,1097, &end # # 13 LEU MDX 13 LEU HG 2.80 (# 1069:20 Unique 2.41, 2.66 A) &rst ixpk= 1069, nxpk= 20, iat= -1, 201, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 203, 204, 205, 207, 208, 209, &end # # 40 LEU MDY 40 LEU HG 2.80 (# 1070:20 Unique 2.38, 2.66 A) &rst ixpk= 1070, nxpk= 20, iat= -1, 643, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 645, 646, 647, 649, 650, 651, &end # # 0 AMB 20-2:1071 0 AMB 20-1:1071 2.80 (# 1071:20 Double Ambig) &rst ixpk= 1071, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1= 645, 646, 647, 649, 650, 651, 904, 905, 906, 908, 909, 910, igr2= 643, 902, &end # # 78 ILE MD1 78 ILE HG1- 4.50 (# 1073:20 Unique 2.32, 2.64 A) &rst ixpk= 1073, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1248,1249,1250, igr2=1245,1246, &end # # 0 AMB 20-2:1074 0 AMB 20-1:1074 3.50 (# 1074:20 Double Ambig) &rst ixpk= 1074, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 267, 268,1114,1115,1116, igr2= 264, 265, 264, 265, 264, 265, &end # # 0 AMB 20-2:1075 0 AMB 20-1:1075 3.50 (# 1075:20 Double Ambig) &rst ixpk= 1075, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 267, 268,1114,1115,1116, igr2= 264, 265, 264, 265, 264, 265, &end # # 0 AMB 20-2:1077 11 LEU HG 4.50 (# 1077:20 Single Ambig) &rst ixpk= 1077, nxpk= 20, iat= -1, 162, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1=1241,1242,1243, 164, 165, 166, 168, 169, 170, &end # # 11 LEU MDX 11 LEU HG 5.50 (# 1078:20 Unique 2.38, 2.66 A) &rst ixpk= 1078, nxpk= 20, iat= -1, 162, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 164, 165, 166, 168, 169, 170, &end # # 0 AMB 20-2:1080 0 AMB 20-1:1080 5.50 (# 1080:20 Double Ambig) &rst ixpk= 1080, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=11.22, r4=11.72, igr1= 661, 662, 663, 665, 666, 667, 661, 662, 663, 665, 666, 667, igr2= 706, 707, 706, 707, 706, 707, &end # # 28 LEU HB+ 28 LEU HG 4.50 (# 1081:20 Unique 2.51, 2.79 A) &rst ixpk= 1081, nxpk= 20, iat= -1, 435, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 432, 433, &end # # 61 ALA MB 64 ALA MB 4.50 (# 1096:20 Unique 4.30, 5.74 A) &rst ixpk= 1096, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 970, 971, 972, igr2=1017,1018,1019, &end # # 0 AMB 20-2:1098 0 AMB 20-1:1098 3.50 (# 1098:20 Double Ambig) &rst ixpk= 1098, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.67, r4= 7.17, igr1= 250, 251, 252, 254, 255, 256, 203, 204, 205, 207, 208, 209, igr2= 198, 199, 198, 199, &end # # 40 LEU MDY 40 LEU HB+ 4.50 (# 1102:20 Unique 2.30, 3.34 A) &rst ixpk= 1102, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 645, 646, 647, 649, 650, 651, igr2= 640, 641, &end # # 0 AMB 20-2:1103 0 AMB 20-1:1103 2.80 (# 1103:20 Double Ambig) &rst ixpk= 1103, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.85, r4= 5.35, igr1= 904, 905, 906, 908, 909, 910, 765, 766, 767, igr2= 899, 900, 756, &end # # 56 LEU MDX 56 LEU HB- 2.80 (# 1104:20 Unique 2.42, 3.47 A) &rst ixpk= 1104, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 904, 905, 906, 908, 909, 910, igr2= 899, 900, &end # # 40 LEU MDX 40 LEU HB+ 3.50 (# 1105:20 Unique 2.30, 3.34 A) &rst ixpk= 1105, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 645, 646, 647, 649, 650, 651, igr2= 640, 641, &end # # 78 ILE MD1 78 ILE HB 3.50 (# 1106:20 Unique 2.46, 3.20 A) &rst ixpk= 1106, nxpk= 20, iat= -1,1239, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1248,1249,1250, &end # # 78 ILE MG2 78 ILE HB 3.50 (# 1107:20 Unique 2.41, 2.66 A) &rst ixpk= 1107, nxpk= 20, iat= -1,1239, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1241,1242,1243, &end # # 10 ILE MG2 10 ILE HB 3.50 (# 1108:20 Unique 2.43, 2.68 A) &rst ixpk= 1108, nxpk= 20, iat= -1, 140, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 142, 143, 144, &end # # 0 AMB 20-2:1109 10 ILE HB 3.50 (# 1109:20 Single Ambig) &rst ixpk= 1109, nxpk= 20, iat= -1, 140, r1= 1.30, r2= 1.80, r3= 4.58, r4= 5.08, igr1= 146, 147, 149, 150, 151, &end # # 40 LEU MDX 22 GLU HB+ 4.50 (# 1114:20 Unique 2.63, 4.85 A) &rst ixpk= 1114, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 645, 646, 647, 649, 650, 651, igr2= 336, 337, &end # # 0 AMB 20-2:1118 62 LYS HB- 4.50 (# 1118:20 Single Ambig) &rst ixpk= 1118, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.53, r4= 8.03, igr1= 986, 987,1241,1242,1243, 164, 165, 166, 168, 169, 170, igr2= 980, 981, &end # # 0 AMB 20-2:1120 0 AMB 20-1:1120 4.50 (# 1120:20 Double Ambig) &rst ixpk= 1120, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.39, r4= 8.89, igr1= 149, 150, 151, 146, 147, 146, 147, igr2=1327,1328,1327,1328,1327,1328, &end # # 78 ILE MG2 79 THR MG2 5.50 (# 1122:20 Unique 5.57, 7.28 A) &rst ixpk= 1122, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1=1241,1242,1243, igr2=1260,1261,1262, &end # # 0 AMB 20-2:1123 81 ALA MB 4.50 (# 1123:20 Single Ambig) &rst ixpk= 1123, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 146, 147, 149, 150, 151, igr2=1292,1293,1294, &end # # 0 AMB 20-2:1124 0 AMB 20-1:1124 3.50 (# 1124:20 Double Ambig) &rst ixpk= 1124, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 250, 251, 252, 254, 255, 256, 203, 204, 205, 207, 208, 209,1241,1242,1243, igr2= 198, 199, 159, 160, &end # # 25 LEU HG 25 LEU HB- 4.50 (# 1125:20 Unique 2.34, 2.70 A) &rst ixpk= 1125, nxpk= 20, iat= 388, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 385, 386, &end # # 36 LYS HG- 36 LYS HD- 2.80 (# 1129:20 Unique 2.35, 2.60 A) &rst ixpk= 1129, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 566, 567, igr2= 569, 570, &end # # 10 ILE MG2 81 ALA MB 2.80 (# 1131:20 Unique 2.46, 3.76 A) &rst ixpk= 1131, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 142, 143, 144, igr2=1292,1293,1294, &end # # 0 AMB 20-2:1136 0 AMB 20-1:1136 2.80 (# 1136:20 Double Ambig) &rst ixpk= 1136, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.71, r4= 6.21, igr1= 645, 646, 647, 649, 650, 651, 203, 204, 205, 207, 208, 209, igr2= 775, 776, 777, 310, 311, 312, &end # # 0 AMB 20-2:1137 0 AMB 20-1:1137 3.50 (# 1137:20 Double Ambig) &rst ixpk= 1137, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1= 807, 808, 809, 811, 812, 813, 248, igr2= 775, 776, 777, 310, 311, 312, &end # # 25 LEU HG 20 THR MG2 2.80 (# 1138:20 Unique 2.37, 2.83 A) &rst ixpk= 1138, nxpk= 20, iat= 388, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 310, 311, 312, &end # # 0 AMB 20-2:1139 38 VAL MGX 3.50 (# 1139:20 Single Ambig) &rst ixpk= 1139, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1= 390, 391, 392, 394, 395, 396, 645, 646, 647, 649, 650, 651, igr2= 602, 603, 604, 606, 607, 608, &end # # 25 LEU HG 38 VAL MGX 3.50 (# 1140:20 Unique 3.76, 5.22 A) &rst ixpk= 1140, nxpk= 20, iat= 388, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 602, 603, 604, 606, 607, 608, &end # # 50 VAL MGY 38 VAL MGX 3.50 (# 1141:20 Unique 2.24, 5.02 A) &rst ixpk= 1141, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 807, 808, 809, 811, 812, 813, igr2= 602, 603, 604, 606, 607, 608, &end # # 50 VAL MGX 38 VAL MGX 3.50 (# 1142:20 Unique 2.24, 5.02 A) &rst ixpk= 1142, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 807, 808, 809, 811, 812, 813, igr2= 602, 603, 604, 606, 607, 608, &end # # 40 LEU MDY 38 VAL MGY 2.80 (# 1143:20 Unique 2.79, 6.69 A) &rst ixpk= 1143, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59, igr1= 645, 646, 647, 649, 650, 651, igr2= 602, 603, 604, 606, 607, 608, &end # # 40 LEU MDY 38 VAL MGY 2.80 (# 1144:20 Unique 2.79, 6.69 A) &rst ixpk= 1144, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59, igr1= 645, 646, 647, 649, 650, 651, igr2= 602, 603, 604, 606, 607, 608, &end # # 25 LEU HG 38 VAL MGY 3.50 (# 1145:20 Unique 3.76, 5.22 A) &rst ixpk= 1145, nxpk= 20, iat= 388, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 602, 603, 604, 606, 607, 608, &end # # 50 VAL MGX 38 VAL MGY 3.50 (# 1146:20 Unique 2.24, 5.02 A) &rst ixpk= 1146, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 807, 808, 809, 811, 812, 813, igr2= 602, 603, 604, 606, 607, 608, &end # # 0 AMB 20-2:1147 10 ILE MG2 2.80 (# 1147:20 Single Ambig) &rst ixpk= 1147, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, igr1= 149, 150, 151, 146, 147, igr2= 142, 143, 144, &end # # 16 LEU MDX 70 ILE MD1 3.50 (# 1149:20 Unique 2.26, 4.32 A) &rst ixpk= 1149, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 250, 251, 252, 254, 255, 256, igr2=1121,1122,1123, &end # # 28 LEU MDY 28 LEU HB+ 2.80 (# 1150:20 Unique 2.41, 3.32 A) &rst ixpk= 1150, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 437, 438, 439, 441, 442, 443, igr2= 432, 433, &end # # 0 AMB 20-2:1151 0 AMB 20-1:1151 3.50 (# 1151:20 Double Ambig) &rst ixpk= 1151, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.67, r4= 7.17, igr1= 437, 438, 439, 441, 442, 443,1032,1033,1034,1036, 1037,1038, igr2= 432, 433, 432, 433, &end # # 65 LEU MDY 65 LEU HG 3.50 (# 1152:20 Unique 2.44, 2.67 A) &rst ixpk= 1152, nxpk= 20, iat= -1,1030, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1032,1033,1034,1036,1037,1038, &end # # 50 VAL MGX 13 LEU MDY 3.50 (# 1153:20 Unique 2.23, 4.91 A) &rst ixpk= 1153, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 807, 808, 809, 811, 812, 813, igr2= 203, 204, 205, 207, 208, 209, &end # # 50 VAL MGX 13 LEU MDX 3.50 (# 1154:20 Unique 2.23, 4.91 A) &rst ixpk= 1154, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 807, 808, 809, 811, 812, 813, igr2= 203, 204, 205, 207, 208, 209, &end # # 65 LEU MDX 61 ALA MB 4.50 (# 1155:20 Unique 3.36, 6.57 A) &rst ixpk= 1155, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1=1032,1033,1034,1036,1037,1038, igr2= 970, 971, 972, &end # # 65 LEU MDX 78 ILE MD1 4.50 (# 1156:20 Unique 4.00, 5.90 A) &rst ixpk= 1156, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1=1032,1033,1034,1036,1037,1038, igr2=1248,1249,1250, &end # # 65 LEU MDX 28 LEU HB+ 4.50 (# 1157:20 Unique 2.59, 4.60 A) &rst ixpk= 1157, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1=1032,1033,1034,1036,1037,1038, igr2= 432, 433, &end # # 65 LEU MDX 65 LEU HG 4.50 (# 1158:20 Unique 2.44, 2.67 A) &rst ixpk= 1158, nxpk= 20, iat= -1,1030, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1032,1033,1034,1036,1037,1038, &end # # 65 LEU MDX 64 ALA MB 4.50 (# 1159:20 Unique 3.70, 5.41 A) &rst ixpk= 1159, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1=1032,1033,1034,1036,1037,1038, igr2=1017,1018,1019, &end # # 65 LEU MDX 0 AMB 20-1:1161 4.50 (# 1161:20 Single Ambig) &rst ixpk= 1161, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1=1032,1033,1034,1036,1037,1038, igr2=1027,1028,1027,1028, &end # # 65 LEU MDX 0 AMB 20-1:1162 4.50 (# 1162:20 Single Ambig) &rst ixpk= 1162, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1=1032,1033,1034,1036,1037,1038, igr2=1027,1028,1027,1028, &end # # 65 LEU MDX 29 PHE HA 4.50 (# 1163:20 Unique 3.12, 4.92 A) &rst ixpk= 1163, nxpk= 20, iat= -1, 449, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1032,1033,1034,1036,1037,1038, &end # # 65 LEU MDX 28 LEU HA 4.50 (# 1164:20 Unique 4.35, 5.52 A) &rst ixpk= 1164, nxpk= 20, iat= -1, 430, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1032,1033,1034,1036,1037,1038, &end # # 65 LEU MDX 65 LEU HA 4.50 (# 1165:20 Unique 2.16, 3.80 A) &rst ixpk= 1165, nxpk= 20, iat= -1,1025, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1032,1033,1034,1036,1037,1038, &end # # 28 LEU MDY 25 LEU HA 4.50 (# 1166:20 Unique 2.60, 4.78 A) &rst ixpk= 1166, nxpk= 20, iat= -1, 383, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 437, 438, 439, 441, 442, 443, &end # # 16 LEU HG 16 LEU HA 4.50 (# 1167:20 Unique 3.34, 3.41 A) &rst ixpk= 1167, nxpk= 20, iat= 248, 243, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 14 THR MG2 47 ILE HB 5.50 (# 1168:20 Unique 2.39, 3.67 A) &rst ixpk= 1168, nxpk= 20, iat= -1, 756, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 219, 220, 221, &end # # 7 PRO HD- 6 PRO HB- 3.50 (# 1169:20 Unique 2.34, 3.64 A) &rst ixpk= 1169, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 92, 93, igr2= 84, 85, &end # # 7 PRO HD- 7 PRO HG+ 3.50 (# 1170:20 Unique 2.33, 2.61 A) &rst ixpk= 1170, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 92, 93, igr2= 95, 96, &end # # 7 PRO HD- 7 PRO HG- 3.50 (# 1171:20 Unique 2.33, 2.61 A) &rst ixpk= 1171, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 92, 93, igr2= 95, 96, &end # # 39 ARG HD- 39 ARG HG+ 3.50 (# 1172:20 Unique 2.22, 2.71 A) &rst ixpk= 1172, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 622, 623, igr2= 619, 620, &end # # 39 ARG HD- 39 ARG HG- 3.50 (# 1174:20 Unique 2.22, 2.71 A) &rst ixpk= 1174, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 622, 623, igr2= 619, 620, &end # # 0 AMB 20-2:1175 0 AMB 20-1:1175 3.50 (# 1175:20 Double Ambig) &rst ixpk= 1175, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06, igr1= 709, 710, 709, 710, igr2= 706, 707, 706, 707, &end # # 44 ARG HD- 0 AMB 20-1:1176 3.50 (# 1176:20 Single Ambig) &rst ixpk= 1176, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 709, 710, igr2= 706, 707, 706, 707, &end # # 8 ASN HB+ 81 ALA MB 5.50 (# 1177:20 Unique 4.55, 6.29 A) &rst ixpk= 1177, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 109, 110, igr2=1292,1293,1294, &end # # 12 PHE HZ 47 ILE HB 4.50 (# 1180:20 Unique 2.75, 2.94 A) &rst ixpk= 1180, nxpk= 20, iat= 186, 756, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 78 ILE HN 77 LYS HB+ 5.50 (# 1181:20 Unique 2.83, 3.93 A) &rst ixpk= 1181, nxpk= 20, iat=1235, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1217,1218, &end # # 45 HIS HB- 18 GLU HA 4.50 (# 1184:20 Unique 2.35, 3.09 A) &rst ixpk= 1184, nxpk= 20, iat= -1, 276, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 727, 728, &end # # 45 HIS HB+ 18 GLU HA 4.50 (# 1185:20 Unique 2.35, 3.09 A) &rst ixpk= 1185, nxpk= 20, iat= -1, 276, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 727, 728, &end # # 42 PRO HG- 42 PRO HA 4.50 (# 1190:20 Unique 2.74, 3.84 A) &rst ixpk= 1190, nxpk= 20, iat= -1, 681, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 675, 676, &end # # 42 PRO HB- 42 PRO HA 3.50 (# 1191:20 Unique 2.31, 2.56 A) &rst ixpk= 1191, nxpk= 20, iat= -1, 681, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 678, 679, &end # # 76 MET ME 70 ILE HA 4.50 (# 1192:20 Unique 4.49, 5.39 A) &rst ixpk= 1192, nxpk= 20, iat= -1,1110, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1207,1208,1209, &end # # 0 AMB 20-2:1193 70 ILE HA 2.80 (# 1193:20 Single Ambig) &rst ixpk= 1193, nxpk= 20, iat= -1,1110, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1=1118,1119,1112, &end # # 0 AMB 20-2:1195 17 PRO HA 3.50 (# 1195:20 Single Ambig) &rst ixpk= 1195, nxpk= 20, iat= -1, 270, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 281, 282, 281, 282, &end # # 0 AMB 20-2:1196 17 PRO HA 4.50 (# 1196:20 Single Ambig) &rst ixpk= 1196, nxpk= 20, iat= -1, 270, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 278, 279, 278, 279, 245, 246, &end # # 22 GLU HB+ 22 GLU HA 2.80 (# 1197:20 Unique 2.51, 2.80 A) &rst ixpk= 1197, nxpk= 20, iat= -1, 334, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 336, 337, &end # # 23 MET HB+ 23 MET HA 2.80 (# 1200:20 Unique 2.42, 2.77 A) &rst ixpk= 1200, nxpk= 20, iat= -1, 349, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 351, 352, &end # # 23 MET HB- 23 MET HA 2.80 (# 1201:20 Unique 2.42, 2.77 A) &rst ixpk= 1201, nxpk= 20, iat= -1, 349, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 351, 352, &end # # 0 AMB 20-2:1202 24 MET HA 2.80 (# 1202:20 Single Ambig) &rst ixpk= 1202, nxpk= 20, iat= -1, 366, r1= 1.30, r2= 1.80, r3= 3.66, r4= 4.16, igr1= 422, 423, 424, 368, 369, &end # # 9 GLN HB- 9 GLN HA 3.50 (# 1203:20 Unique 2.33, 2.41 A) &rst ixpk= 1203, nxpk= 20, iat= -1, 121, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 123, 124, &end # # 0 AMB 20-2:1205 0 AMB 20-1:1205 3.50 (# 1205:20 Double Ambig) &rst ixpk= 1205, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1=1049,1050,1002,1003, igr2=1044,1000, &end # # 0 AMB 20-2:1206 0 AMB 20-1:1206 2.80 (# 1206:20 Double Ambig) &rst ixpk= 1206, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94, igr1= 415, 416, 415, 416, 296, 297, 296, 297, igr2= 413, 291, &end # # 55 GLU HG- 55 GLU HA 3.50 (# 1207:20 Unique 2.59, 3.08 A) &rst ixpk= 1207, nxpk= 20, iat= -1, 882, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 887, 888, &end # # 0 AMB 20-2:1208 56 LEU HA 2.80 (# 1208:20 Single Ambig) &rst ixpk= 1208, nxpk= 20, iat= -1, 897, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 899, 900, 902, &end # # 0 AMB 20-2:1210 0 AMB 20-1:1210 3.50 (# 1210:20 Double Ambig) &rst ixpk= 1210, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1=1200,1201, 123, 124, igr2=1198, 882, &end # # 66 GLN HB- 66 GLN HA 3.50 (# 1211:20 Unique 2.47, 2.84 A) &rst ixpk= 1211, nxpk= 20, iat= -1,1044, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1046,1047, &end # # 66 GLN HG+ 66 GLN HA 3.50 (# 1212:20 Unique 2.22, 3.18 A) &rst ixpk= 1212, nxpk= 20, iat= -1,1044, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1049,1050, &end # # 0 AMB 20-2:1213 19 GLU HA 3.50 (# 1213:20 Single Ambig) &rst ixpk= 1213, nxpk= 20, iat= -1, 291, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 296, 297, 296, 297, &end # # 19 GLU HB- 19 GLU HA 2.80 (# 1214:20 Unique 2.42, 2.72 A) &rst ixpk= 1214, nxpk= 20, iat= -1, 291, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 293, 294, &end # # 19 GLU HB+ 19 GLU HA 2.80 (# 1215:20 Unique 2.42, 2.72 A) &rst ixpk= 1215, nxpk= 20, iat= -1, 291, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 293, 294, &end # # 76 MET ME 25 LEU HA 4.50 (# 1216:20 Unique 4.01, 4.85 A) &rst ixpk= 1216, nxpk= 20, iat= -1, 383, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1207,1208,1209, &end # # 0 AMB 20-2:1220 31 GLN HA 3.50 (# 1220:20 Single Ambig) &rst ixpk= 1220, nxpk= 20, iat= -1, 483, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 488, 489, 488, 489, &end # # 31 GLN HB+ 31 GLN HA 2.80 (# 1221:20 Unique 2.36, 2.72 A) &rst ixpk= 1221, nxpk= 20, iat= -1, 483, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 485, 486, &end # # 37 GLU HB+ 37 GLU HA 2.80 (# 1222:20 Unique 2.52, 2.83 A) &rst ixpk= 1222, nxpk= 20, iat= -1, 583, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 585, 586, &end # # 62 LYS HB+ 60 ALA HA 5.50 (# 1223:20 Unique 5.01, 5.87 A) &rst ixpk= 1223, nxpk= 20, iat= -1, 958, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 980, 981, &end # # 42 PRO HB- 42 PRO HD- 4.50 (# 1224:20 Unique 2.76, 3.66 A) &rst ixpk= 1224, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 678, 679, igr2= 672, 673, &end # # 42 PRO HG- 42 PRO HD+ 3.50 (# 1225:20 Unique 2.32, 2.61 A) &rst ixpk= 1225, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 675, 676, igr2= 672, 673, &end # # 42 PRO HB- 42 PRO HD+ 5.50 (# 1226:20 Unique 2.76, 3.66 A) &rst ixpk= 1226, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 678, 679, igr2= 672, 673, &end # # 33 PRO HG- 33 PRO HD+ 4.50 (# 1227:20 Unique 2.31, 2.60 A) &rst ixpk= 1227, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 522, 523, igr2= 519, 520, &end # # 6 PRO HG+ 6 PRO HD+ 2.80 (# 1228:20 Unique 2.35, 2.62 A) &rst ixpk= 1228, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 81, 82, igr2= 78, 79, &end # # 0 AMB 20-2:1230 0 AMB 20-1:1230 3.50 (# 1230:20 Double Ambig) &rst ixpk= 1230, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1=1145,1146,1145,1146,1148,1149, igr2=1142,1143,1142,1143,1142,1143, &end # # 24 MET HB- 20 THR HA 3.50 (# 1233:20 Unique 3.40, 3.99 A) &rst ixpk= 1233, nxpk= 20, iat= -1, 306, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 368, 369, &end # # 0 AMB 20-2:1235 72 PRO HA 2.80 (# 1235:20 Single Ambig) &rst ixpk= 1235, nxpk= 20, iat= -1,1151, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1=1148,1149,1145,1146,1145,1146, &end # # 44 ARG HN 42 PRO HA 4.50 (# 1236:20 Unique 3.41, 4.11 A) &rst ixpk= 1236, nxpk= 20, iat= 699, 681, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 43 ASN HA 42 PRO HA 4.50 (# 1237:20 Unique 4.23, 4.37 A) &rst ixpk= 1237, nxpk= 20, iat= 687, 681, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 42 PRO HG+ 42 PRO HA 3.50 (# 1239:20 Unique 2.74, 3.84 A) &rst ixpk= 1239, nxpk= 20, iat= -1, 681, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 675, 676, &end # # 42 PRO HD+ 42 PRO HA 5.50 (# 1240:20 Unique 3.37, 3.79 A) &rst ixpk= 1240, nxpk= 20, iat= -1, 681, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 672, 673, &end # # 0 AMB 20-2:1241 0 AMB 20-1:1241 4.50 (# 1241:20 Double Ambig) &rst ixpk= 1241, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1=1108,1213, igr2=1200,1201,1200,1201, &end # # 50 VAL HA 50 VAL HB 5.50 (# 1244:20 Unique 3.03, 3.05 A) &rst ixpk= 1244, nxpk= 20, iat= 803, 805, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 20-2:1246 76 MET HB- 4.50 (# 1246:20 Single Ambig) &rst ixpk= 1246, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1108,1213, igr2=1200,1201, &end # # 33 PRO HG- 33 PRO HA 4.50 (# 1249:20 Unique 2.84, 3.78 A) &rst ixpk= 1249, nxpk= 20, iat= -1, 528, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 522, 523, &end # # 24 MET HN 24 MET HB- 3.50 (# 1250:20 Unique 2.47, 3.11 A) &rst ixpk= 1250, nxpk= 20, iat= 364, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 368, 369, &end # # 24 MET HG+ 24 MET HB+ 4.50 (# 1251:20 Unique 2.33, 2.65 A) &rst ixpk= 1251, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 371, 372, igr2= 368, 369, &end # # 9 GLN HA 0 AMB 20-1:1252 3.50 (# 1252:20 Single Ambig) &rst ixpk= 1252, nxpk= 20, iat= 121, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr2= 126, 127, 126, 127, &end # # 2 GLN HB- 2 GLN HG+ 2.80 (# 1253:20 Unique 2.30, 2.72 A) &rst ixpk= 1253, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 18, 19, igr2= 21, 22, &end # # 0 AMB 20-2:1254 0 AMB 20-1:1254 2.80 (# 1254:20 Double Ambig) &rst ixpk= 1254, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1= 18, 19, 123, 124, igr2= 21, 22, 126, 127, 126, 127, &end # # 6 PRO HA 7 PRO HD+ 3.50 (# 1256:20 Unique 2.12, 2.49 A) &rst ixpk= 1256, nxpk= 20, iat= 87, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 92, 93, &end # # 6 PRO HB+ 7 PRO HD+ 4.50 (# 1258:20 Unique 2.34, 3.64 A) &rst ixpk= 1258, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 84, 85, igr2= 92, 93, &end # # 7 PRO HA 7 PRO HD- 5.50 (# 1259:20 Unique 3.45, 3.72 A) &rst ixpk= 1259, nxpk= 20, iat= 101, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 92, 93, &end # # 7 PRO HB- 7 PRO HD- 5.50 (# 1260:20 Unique 2.86, 3.70 A) &rst ixpk= 1260, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 98, 99, igr2= 92, 93, &end # # 7 PRO HA 7 PRO HD+ 5.50 (# 1261:20 Unique 3.45, 3.72 A) &rst ixpk= 1261, nxpk= 20, iat= 101, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 92, 93, &end # # 7 PRO HB- 7 PRO HD+ 5.50 (# 1262:20 Unique 2.86, 3.70 A) &rst ixpk= 1262, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 98, 99, igr2= 92, 93, &end # # 0 AMB 20-2:1263 0 AMB 20-1:1263 3.50 (# 1263:20 Double Ambig) &rst ixpk= 1263, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06, igr1= 95, 96, 84, 85, igr2= 92, 93, 92, 93, &end # # 42 PRO HA 41 VAL MGX 5.50 (# 1264:20 Unique 4.63, 6.35 A) &rst ixpk= 1264, nxpk= 20, iat= 681, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 661, 662, 663, 665, 666, 667, &end # # 41 VAL HA 41 VAL MGX 2.80 (# 1265:20 Unique 2.40, 3.14 A) &rst ixpk= 1265, nxpk= 20, iat= 657, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 661, 662, 663, 665, 666, 667, &end # # 37 GLU HN 38 VAL MGX 4.50 (# 1267:20 Unique 4.68, 6.55 A) &rst ixpk= 1267, nxpk= 20, iat= 581, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 602, 603, 604, 606, 607, 608, &end # # 35 PHE HD 38 VAL MGX 4.50 (# 1268:20 Unique 4.13, 7.37 A) &rst ixpk= 1268, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 547, 555, igr2= 602, 603, 604, 606, 607, 608, &end # # 51 GLU HN 38 VAL MGX 4.50 (# 1270:20 Unique 3.89, 5.97 A) &rst ixpk= 1270, nxpk= 20, iat= 817, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 602, 603, 604, 606, 607, 608, &end # # 22 GLU HN 38 VAL MGY 5.50 (# 1271:20 Unique 5.18, 7.02 A) &rst ixpk= 1271, nxpk= 20, iat= 332, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 602, 603, 604, 606, 607, 608, &end # # 51 GLU HN 38 VAL MGY 4.50 (# 1272:20 Unique 3.89, 5.97 A) &rst ixpk= 1272, nxpk= 20, iat= 817, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 602, 603, 604, 606, 607, 608, &end # # 0 AMB 20-2:1273 38 VAL MGY 2.80 (# 1273:20 Single Ambig) &rst ixpk= 1273, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1= 339, 340, 339, 340, igr2= 602, 603, 604, 606, 607, 608, &end # # 38 VAL HB 38 VAL MGY 2.80 (# 1274:20 Unique 2.37, 2.65 A) &rst ixpk= 1274, nxpk= 20, iat= 600, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 602, 603, 604, 606, 607, 608, &end # # 0 AMB 20-2:1275 38 VAL MGY 3.50 (# 1275:20 Single Ambig) &rst ixpk= 1275, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 588, 589, 640, 641, 616, 617, igr2= 602, 603, 604, 606, 607, 608, &end # # 40 LEU HG 38 VAL MGY 4.50 (# 1276:20 Unique 2.81, 5.63 A) &rst ixpk= 1276, nxpk= 20, iat= 643, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 602, 603, 604, 606, 607, 608, &end # # 50 VAL MGY 38 VAL MGY 3.50 (# 1277:20 Unique 2.24, 5.02 A) &rst ixpk= 1277, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 807, 808, 809, 811, 812, 813, igr2= 602, 603, 604, 606, 607, 608, &end # # 0 AMB 20-2:1278 38 VAL MGX 3.50 (# 1278:20 Single Ambig) &rst ixpk= 1278, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1= 339, 340, 339, 340, igr2= 602, 603, 604, 606, 607, 608, &end # # 38 VAL HB 38 VAL MGX 2.80 (# 1279:20 Unique 2.37, 2.65 A) &rst ixpk= 1279, nxpk= 20, iat= 600, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 602, 603, 604, 606, 607, 608, &end # # 6 PRO HG- 6 PRO HD+ 2.80 (# 1281:20 Unique 2.35, 2.62 A) &rst ixpk= 1281, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 81, 82, igr2= 78, 79, &end # # 0 AMB 20-2:1283 54 THR MG2 4.50 (# 1283:20 Single Ambig) &rst ixpk= 1283, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 921, 922, 921, 922, igr2= 872, 873, 874, &end # # 0 AMB 20-2:1284 54 THR MG2 4.50 (# 1284:20 Single Ambig) &rst ixpk= 1284, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.47, r4= 7.97, igr1= 899, 900, 902, 884, 885, 884, 885, igr2= 872, 873, 874, &end # # 56 LEU HB- 54 THR MG2 4.50 (# 1285:20 Unique 4.57, 6.22 A) &rst ixpk= 1285, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 899, 900, igr2= 872, 873, 874, &end # # 53 THR MG2 54 THR MG2 2.80 (# 1286:20 Unique 2.24, 4.16 A) &rst ixpk= 1286, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 858, 859, 860, igr2= 872, 873, 874, &end # # 61 ALA HA 64 ALA MB 3.50 (# 1287:20 Unique 2.43, 3.31 A) &rst ixpk= 1287, nxpk= 20, iat= 968, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2=1017,1018,1019, &end # # 63 GLU HA 64 ALA MB 5.50 (# 1288:20 Unique 5.70, 6.07 A) &rst ixpk= 1288, nxpk= 20, iat=1000, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2=1017,1018,1019, &end # # 65 LEU HG 64 ALA MB 3.50 (# 1289:20 Unique 2.59, 3.38 A) &rst ixpk= 1289, nxpk= 20, iat=1030, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2=1017,1018,1019, &end # # 0 AMB 20-2:1290 53 THR MG2 4.50 (# 1290:20 Single Ambig) &rst ixpk= 1290, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 572, 573, 572, 573, igr2= 858, 859, 860, &end # # 17 PRO HD+ 20 THR MG2 4.50 (# 1291:20 Unique 3.89, 5.52 A) &rst ixpk= 1291, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 261, 262, igr2= 310, 311, 312, &end # # 17 PRO HD- 20 THR MG2 5.50 (# 1292:20 Unique 3.89, 5.52 A) &rst ixpk= 1292, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 261, 262, igr2= 310, 311, 312, &end # # 24 MET HB- 20 THR MG2 2.80 (# 1293:20 Unique 2.46, 3.83 A) &rst ixpk= 1293, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 368, 369, igr2= 310, 311, 312, &end # # 25 LEU MDY 20 THR MG2 2.80 (# 1294:20 Unique 2.28, 3.99 A) &rst ixpk= 1294, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr1= 390, 391, 392, 394, 395, 396, igr2= 310, 311, 312, &end # # 24 MET HB+ 20 THR MG2 4.50 (# 1295:20 Unique 2.46, 3.83 A) &rst ixpk= 1295, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 368, 369, igr2= 310, 311, 312, &end # # 49 PHE HA 50 VAL MGX 4.50 (# 1297:20 Unique 3.20, 5.47 A) &rst ixpk= 1297, nxpk= 20, iat= 783, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 807, 808, 809, 811, 812, 813, &end # # 29 PHE HB+ 50 VAL MGX 5.50 (# 1299:20 Unique 3.17, 4.92 A) &rst ixpk= 1299, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 451, 452, igr2= 807, 808, 809, 811, 812, 813, &end # # 49 PHE HB+ 50 VAL MGX 5.50 (# 1300:20 Unique 4.92, 6.68 A) &rst ixpk= 1300, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 785, 786, igr2= 807, 808, 809, 811, 812, 813, &end # # 29 PHE HB- 50 VAL MGX 4.50 (# 1301:20 Unique 3.17, 4.92 A) &rst ixpk= 1301, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 451, 452, igr2= 807, 808, 809, 811, 812, 813, &end # # 38 VAL HB 50 VAL MGX 4.50 (# 1302:20 Unique 2.35, 5.65 A) &rst ixpk= 1302, nxpk= 20, iat= 600, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 807, 808, 809, 811, 812, 813, &end # # 0 AMB 20-2:1303 50 VAL MGX 3.50 (# 1303:20 Single Ambig) &rst ixpk= 1303, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.67, r4= 7.17, igr1= 390, 391, 392, 394, 395, 396, 159, 160, igr2= 807, 808, 809, 811, 812, 813, &end # # 50 VAL HB 50 VAL MGX 2.80 (# 1304:20 Unique 2.42, 2.66 A) &rst ixpk= 1304, nxpk= 20, iat= 805, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 807, 808, 809, 811, 812, 813, &end # # 0 AMB 20-2:1305 50 VAL MGX 3.50 (# 1305:20 Single Ambig) &rst ixpk= 1305, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 198, 199, 385, 386, 159, 160, igr2= 807, 808, 809, 811, 812, 813, &end # # 38 VAL MGX 50 VAL MGX 2.80 (# 1306:20 Unique 2.24, 5.02 A) &rst ixpk= 1306, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59, igr1= 602, 603, 604, 606, 607, 608, igr2= 807, 808, 809, 811, 812, 813, &end # # 38 VAL MGY 50 VAL MGX 3.50 (# 1307:20 Unique 2.24, 5.02 A) &rst ixpk= 1307, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 602, 603, 604, 606, 607, 608, igr2= 807, 808, 809, 811, 812, 813, &end # # 13 LEU MDY 50 VAL MGX 2.80 (# 1308:20 Unique 2.23, 4.91 A) &rst ixpk= 1308, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59, igr1= 203, 204, 205, 207, 208, 209, igr2= 807, 808, 809, 811, 812, 813, &end # # 75 ALA MB 75 ALA HA 2.80 (# 1311:20 Unique 2.43, 2.67 A) &rst ixpk= 1311, nxpk= 20, iat= -1,1188, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1=1190,1191,1192, &end # # 0 AMB 20-2:1315 17 PRO HD- 4.50 (# 1315:20 Single Ambig) &rst ixpk= 1315, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 264, 265, 264, 265, igr2= 261, 262, &end # # 0 AMB 20-2:1316 0 AMB 20-1:1316 4.50 (# 1316:20 Double Ambig) &rst ixpk= 1316, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1= 264, 265, 264, 265, igr2= 261, 262, 261, 262, &end # # 70 ILE MG2 17 PRO HD+ 4.50 (# 1317:20 Unique 2.35, 3.69 A) &rst ixpk= 1317, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1114,1115,1116, igr2= 261, 262, &end # # 70 ILE MG2 17 PRO HD- 4.50 (# 1318:20 Unique 2.35, 3.69 A) &rst ixpk= 1318, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1114,1115,1116, igr2= 261, 262, &end # # 16 LEU MDX 17 PRO HD- 5.50 (# 1319:20 Unique 3.67, 5.49 A) &rst ixpk= 1319, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 250, 251, 252, 254, 255, 256, igr2= 261, 262, &end # # 16 LEU MDX 17 PRO HD+ 5.50 (# 1320:20 Unique 3.67, 5.49 A) &rst ixpk= 1320, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 250, 251, 252, 254, 255, 256, igr2= 261, 262, &end # # 69 LYS HE+ 75 ALA MB 3.50 (# 1323:20 Unique 2.44, 4.46 A) &rst ixpk= 1323, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1099,1100, igr2=1190,1191,1192, &end # # 69 LYS HD+ 75 ALA MB 3.50 (# 1325:20 Unique 2.31, 3.78 A) &rst ixpk= 1325, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1096,1097, igr2=1190,1191,1192, &end # # 69 LYS HD- 75 ALA MB 3.50 (# 1326:20 Unique 2.31, 3.78 A) &rst ixpk= 1326, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1096,1097, igr2=1190,1191,1192, &end # # 11 LEU HN 81 ALA MB 5.50 (# 1330:20 Unique 3.51, 4.62 A) &rst ixpk= 1330, nxpk= 20, iat= 155, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2=1292,1293,1294, &end # # 1 ALA HN 1 ALA MB 4.50 (# 1331:20 Unique 1.87, 7.10 A) &rst ixpk= 1331, nxpk= 20, iat= 2, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 8, 9, 10, &end # # 10 ILE HN 81 ALA MB 5.50 (# 1332:20 Unique 4.10, 5.17 A) &rst ixpk= 1332, nxpk= 20, iat= 136, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2=1292,1293,1294, &end # # 12 PHE HD 81 ALA MB 5.50 (# 1334:20 Unique 4.69, 6.19 A) &rst ixpk= 1334, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 182, 190, igr2=1292,1293,1294, &end # # 0 AMB 20-2:1335 81 ALA MB 5.50 (# 1335:20 Single Ambig) &rst ixpk= 1335, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1322,1300, igr2=1292,1293,1294, &end # # 0 AMB 20-2:1336 81 ALA MB 3.50 (# 1336:20 Single Ambig) &rst ixpk= 1336, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 178, 179,1333,1334,1333,1334, igr2=1292,1293,1294, &end # # 12 PHE HB- 81 ALA MB 4.50 (# 1337:20 Unique 2.49, 4.17 A) &rst ixpk= 1337, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 178, 179, igr2=1292,1293,1294, &end # # 2 GLN HG+ 1 ALA MB 4.50 (# 1338:20 Unique 3.12, 5.77 A) &rst ixpk= 1338, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 21, 22, igr2= 8, 9, 10, &end # # 0 AMB 20-2:1340 81 ALA MB 2.80 (# 1340:20 Single Ambig) &rst ixpk= 1340, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, igr1= 140,1324,1325,1324,1325, igr2=1292,1293,1294, &end # # 67 GLY HA+ 75 ALA MB 3.50 (# 1342:20 Unique 2.09, 3.86 A) &rst ixpk= 1342, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1061,1062, igr2=1190,1191,1192, &end # # 0 AMB 20-2:1343 10 ILE MG2 7.00 (# 1343:20 Single Ambig) &rst ixpk= 1343, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr1= 174, 119, igr2= 142, 143, 144, &end # # 0 AMB 20-2:1344 10 ILE MG2 5.50 (# 1344:20 Single Ambig) &rst ixpk= 1344, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 832,1298, igr2= 142, 143, 144, &end # # 8 ASN HD2+ 10 ILE MG2 5.50 (# 1345:20 Unique 3.91, 5.08 A) &rst ixpk= 1345, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 114, 115, igr2= 142, 143, 144, &end # # 10 ILE HA 10 ILE MG2 3.50 (# 1346:20 Unique 2.46, 3.09 A) &rst ixpk= 1346, nxpk= 20, iat= 138, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 142, 143, 144, &end # # 0 AMB 20-2:1347 10 ILE MG2 3.50 (# 1347:20 Single Ambig) &rst ixpk= 1347, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 785, 786,1333,1334,1333,1334, igr2= 142, 143, 144, &end # # 49 PHE HB- 10 ILE MG2 3.50 (# 1348:20 Unique 3.08, 4.48 A) &rst ixpk= 1348, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 785, 786, igr2= 142, 143, 144, &end # # 0 AMB 20-2:1349 10 ILE MG2 5.50 (# 1349:20 Single Ambig) &rst ixpk= 1349, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 126, 127, 126, 127, igr2= 142, 143, 144, &end # # 0 AMB 20-2:1350 10 ILE MG2 2.80 (# 1350:20 Single Ambig) &rst ixpk= 1350, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, igr1= 140,1324,1325,1324,1325, igr2= 142, 143, 144, &end # # 0 AMB 20-2:1351 10 ILE MG2 4.50 (# 1351:20 Single Ambig) &rst ixpk= 1351, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1=1330,1331,1330,1331, igr2= 142, 143, 144, &end # # 0 AMB 20-2:1352 10 ILE MG2 2.80 (# 1352:20 Single Ambig) &rst ixpk= 1352, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.65, r4= 5.15, igr1=1292,1293,1294,1327,1328,1327,1328, igr2= 142, 143, 144, &end # # 29 PHE HA 61 ALA MB 5.50 (# 1353:20 Unique 4.09, 5.22 A) &rst ixpk= 1353, nxpk= 20, iat= 449, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 970, 971, 972, &end # # 60 ALA HA 61 ALA MB 7.00 (# 1354:20 Unique 5.82, 6.11 A) &rst ixpk= 1354, nxpk= 20, iat= 958, -1, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr2= 970, 971, 972, &end # # 32 PHE HB- 61 ALA MB 4.50 (# 1355:20 Unique 3.43, 4.78 A) &rst ixpk= 1355, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 502, 503, igr2= 970, 971, 972, &end # # 58 SER HA 61 ALA MB 4.50 (# 1356:20 Unique 2.57, 3.45 A) &rst ixpk= 1356, nxpk= 20, iat= 933, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 970, 971, 972, &end # # 61 ALA HA 61 ALA MB 2.80 (# 1357:20 Unique 2.42, 2.65 A) &rst ixpk= 1357, nxpk= 20, iat= 968, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 970, 971, 972, &end # # 0 AMB 20-2:1358 61 ALA MB 3.50 (# 1358:20 Single Ambig) &rst ixpk= 1358, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1017,1018,1019, 960, 961, 962, igr2= 970, 971, 972, &end # # 66 GLN HE2+ 78 ILE MG2 4.50 (# 1359:20 Unique 4.32, 5.62 A) &rst ixpk= 1359, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1054,1055, igr2=1241,1242,1243, &end # # 62 LYS HN 78 ILE MG2 4.50 (# 1360:20 Unique 3.92, 5.17 A) &rst ixpk= 1360, nxpk= 20, iat= 976, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1241,1242,1243, &end # # 65 LEU HN 78 ILE MG2 5.50 (# 1361:20 Unique 5.35, 6.58 A) &rst ixpk= 1361, nxpk= 20, iat=1023, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2=1241,1242,1243, &end # # 0 AMB 20-2:1362 78 ILE MG2 5.50 (# 1362:20 Single Ambig) &rst ixpk= 1362, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1042,1013, igr2=1241,1242,1243, &end # # 0 AMB 20-2:1366 78 ILE MG2 5.50 (# 1366:20 Single Ambig) &rst ixpk= 1366, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1=1044, 935, 936,1000, igr2=1241,1242,1243, &end # # 0 AMB 20-2:1367 78 ILE MG2 4.50 (# 1367:20 Single Ambig) &rst ixpk= 1367, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 162, 980, 981, igr2=1241,1242,1243, &end # # 11 LEU HB+ 78 ILE MG2 4.50 (# 1368:20 Unique 2.37, 3.97 A) &rst ixpk= 1368, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 159, 160, igr2=1241,1242,1243, &end # # 0 AMB 20-2:1369 78 ILE MG2 2.80 (# 1369:20 Single Ambig) &rst ixpk= 1369, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=1239,1245,1246, igr2=1241,1242,1243, &end # # 62 LYS HB- 78 ILE MG2 3.50 (# 1370:20 Unique 2.32, 3.89 A) &rst ixpk= 1370, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 980, 981, igr2=1241,1242,1243, &end # # 11 LEU HB- 78 ILE MG2 3.50 (# 1371:20 Unique 2.37, 3.97 A) &rst ixpk= 1371, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 159, 160, igr2=1241,1242,1243, &end # # 0 AMB 20-2:1372 78 ILE MG2 3.50 (# 1372:20 Single Ambig) &rst ixpk= 1372, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 983, 984, 983, 984, igr2=1241,1242,1243, &end # # 58 SER HN 60 ALA MB 5.50 (# 1373:20 Unique 5.33, 6.26 A) &rst ixpk= 1373, nxpk= 20, iat= 931, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 960, 961, 962, &end # # 59 ASN HA 60 ALA MB 5.50 (# 1376:20 Unique 5.84, 6.13 A) &rst ixpk= 1376, nxpk= 20, iat= 944, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 960, 961, 962, &end # # 0 AMB 20-2:1377 60 ALA MB 4.50 (# 1377:20 Single Ambig) &rst ixpk= 1377, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 946, 947, 946, 947, igr2= 960, 961, 962, &end # # 61 ALA HA 60 ALA MB 4.50 (# 1378:20 Unique 4.39, 4.93 A) &rst ixpk= 1378, nxpk= 20, iat= 968, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 960, 961, 962, &end # # 0 AMB 20-2:1379 60 ALA MB 4.50 (# 1379:20 Single Ambig) &rst ixpk= 1379, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1=1005,1006, 921, 922, 921, 922, igr2= 960, 961, 962, &end # # 63 GLU HG- 60 ALA MB 4.50 (# 1380:20 Unique 3.65, 6.16 A) &rst ixpk= 1380, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1005,1006, igr2= 960, 961, 962, &end # # 63 GLU HB- 60 ALA MB 4.50 (# 1381:20 Unique 4.26, 5.87 A) &rst ixpk= 1381, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1002,1003, igr2= 960, 961, 962, &end # # 61 ALA MB 60 ALA MB 5.50 (# 1382:20 Unique 4.30, 5.92 A) &rst ixpk= 1382, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 970, 971, 972, igr2= 960, 961, 962, &end # # 16 LEU HA 70 ILE MG2 4.50 (# 1384:20 Unique 4.30, 5.33 A) &rst ixpk= 1384, nxpk= 20, iat= 243, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1114,1115,1116, &end # # 17 PRO HD+ 70 ILE MG2 4.50 (# 1385:20 Unique 2.35, 3.69 A) &rst ixpk= 1385, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 261, 262, igr2=1114,1115,1116, &end # # 17 PRO HD- 70 ILE MG2 4.50 (# 1386:20 Unique 2.35, 3.69 A) &rst ixpk= 1386, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 261, 262, igr2=1114,1115,1116, &end # # 76 MET HB- 70 ILE MG2 5.50 (# 1388:20 Unique 5.51, 6.75 A) &rst ixpk= 1388, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1200,1201, igr2=1114,1115,1116, &end # # 0 AMB 20-2:1389 70 ILE MG2 2.80 (# 1389:20 Single Ambig) &rst ixpk= 1389, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=1112,1118,1119, igr2=1114,1115,1116, &end # # 0 AMB 20-2:1390 70 ILE MG2 3.50 (# 1390:20 Single Ambig) &rst ixpk= 1390, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 264, 265, 264, 265, igr2=1114,1115,1116, &end # # 76 MET ME 70 ILE MG2 4.50 (# 1391:20 Unique 4.63, 5.63 A) &rst ixpk= 1391, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1=1207,1208,1209, igr2=1114,1115,1116, &end # # 70 ILE HG1+ 70 ILE MG2 3.50 (# 1392:20 Unique 2.47, 3.48 A) &rst ixpk= 1392, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1118,1119, igr2=1114,1115,1116, &end # # 25 LEU MDX 70 ILE MG2 4.50 (# 1394:20 Unique 3.77, 6.82 A) &rst ixpk= 1394, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 390, 391, 392, 394, 395, 396, igr2=1114,1115,1116, &end # # 16 LEU MDX 70 ILE MG2 4.50 (# 1395:20 Unique 4.38, 6.92 A) &rst ixpk= 1395, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 250, 251, 252, 254, 255, 256, igr2=1114,1115,1116, &end # # 28 LEU MDY 70 ILE MG2 5.50 (# 1396:20 Unique 3.11, 6.23 A) &rst ixpk= 1396, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40, igr1= 437, 438, 439, 441, 442, 443, igr2=1114,1115,1116, &end # # 68 PHE HN 67 GLY HA+ 4.50 (# 1397:20 Unique 3.26, 3.38 A) &rst ixpk= 1397, nxpk= 20, iat=1066, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1061,1062, &end # # 68 PHE HN 67 GLY HA- 4.50 (# 1398:20 Unique 3.26, 3.38 A) &rst ixpk= 1398, nxpk= 20, iat=1066, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1061,1062, &end # # 34 GLY HN 34 GLY HA+ 3.50 (# 1420:20 Unique 2.44, 2.74 A) &rst ixpk= 1420, nxpk= 20, iat= 532, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 534, 535, &end # # 57 GLN HE2- 34 GLY HA+ 5.50 (# 1421:20 Unique 2.21, 3.67 A) &rst ixpk= 1421, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 926, 927, igr2= 534, 535, &end # # 11 LEU MDX 11 LEU HB+ 4.50 (# 1423:20 Unique 2.30, 3.33 A) &rst ixpk= 1423, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 164, 165, 166, 168, 169, 170, igr2= 159, 160, &end # # 0 AMB 20-2:1424 0 AMB 20-1:1424 4.50 (# 1424:20 Double Ambig) &rst ixpk= 1424, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68, igr1=1241,1242,1243, 203, 204, 205, 207, 208, 209, igr2= 159, 160, 159, 160, &end # # 11 LEU HN 11 LEU HB- 5.50 (# 1425:20 Unique 2.35, 3.10 A) &rst ixpk= 1425, nxpk= 20, iat= 155, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 159, 160, &end # # 12 PHE HN 11 LEU HB- 5.50 (# 1426:20 Unique 2.39, 3.36 A) &rst ixpk= 1426, nxpk= 20, iat= 174, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 159, 160, &end # # 0 AMB 20-2:1427 0 AMB 20-1:1427 4.50 (# 1427:20 Double Ambig) &rst ixpk= 1427, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 157, 196, igr2= 159, 160, 198, 199, &end # # 25 LEU MDY 13 LEU HB- 4.50 (# 1428:20 Unique 3.92, 5.42 A) &rst ixpk= 1428, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 390, 391, 392, 394, 395, 396, igr2= 198, 199, &end # # 0 AMB 20-2:1429 0 AMB 20-1:1429 4.50 (# 1429:20 Double Ambig) &rst ixpk= 1429, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.84, r4= 8.34, igr1= 807, 808, 809, 811, 812, 813, 248, igr2= 198, 199, 198, 199, &end # # 13 LEU MDX 13 LEU HB+ 3.50 (# 1430:20 Unique 2.36, 3.31 A) &rst ixpk= 1430, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 203, 204, 205, 207, 208, 209, igr2= 198, 199, &end # # 48 ALA MB 13 LEU HB+ 4.50 (# 1431:20 Unique 2.32, 3.75 A) &rst ixpk= 1431, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 775, 776, 777, igr2= 198, 199, &end # # 0 AMB 20-2:1433 14 THR HB 4.50 (# 1433:20 Single Ambig) &rst ixpk= 1433, nxpk= 20, iat= -1, 217, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 241,1213, &end # # 0 AMB 20-2:1435 14 THR HB 4.50 (# 1435:20 Single Ambig) &rst ixpk= 1435, nxpk= 20, iat= -1, 217, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 229, 16,1258, &end # # 80 PHE HN 79 THR HB 4.50 (# 1439:20 Unique 2.94, 3.58 A) &rst ixpk= 1439, nxpk= 20, iat=1268,1258, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 20-2:1440 0 AMB 20-1:1440 5.50 (# 1440:20 Double Ambig) &rst ixpk= 1440, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 457, 461, 381, igr2= 432, 433, 432, 433, &end # # 74 HIS HD2 70 ILE MD1 7.00 (# 1441:20 Unique 5.50, 6.72 A) &rst ixpk= 1441, nxpk= 20, iat=1182, -1, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr2=1121,1122,1123, &end # # 47 ILE HA 47 ILE MD1 4.50 (# 1442:20 Unique 4.07, 4.73 A) &rst ixpk= 1442, nxpk= 20, iat= 754, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 765, 766, 767, &end # # 75 ALA HA 70 ILE MD1 5.50 (# 1444:20 Unique 4.96, 5.79 A) &rst ixpk= 1444, nxpk= 20, iat=1188, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2=1121,1122,1123, &end # # 16 LEU HA 70 ILE MD1 4.50 (# 1445:20 Unique 2.24, 2.89 A) &rst ixpk= 1445, nxpk= 20, iat= 243, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1121,1122,1123, &end # # 17 PRO HD+ 70 ILE MD1 4.50 (# 1446:20 Unique 2.30, 3.14 A) &rst ixpk= 1446, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 261, 262, igr2=1121,1122,1123, &end # # 17 PRO HD- 70 ILE MD1 5.50 (# 1447:20 Unique 2.30, 3.14 A) &rst ixpk= 1447, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 261, 262, igr2=1121,1122,1123, &end # # 76 MET HG- 70 ILE MD1 4.50 (# 1448:20 Unique 2.47, 4.37 A) &rst ixpk= 1448, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1203,1204, igr2=1121,1122,1123, &end # # 40 LEU HB- 47 ILE MD1 7.00 (# 1450:20 Unique 5.45, 7.63 A) &rst ixpk= 1450, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr1= 640, 641, igr2= 765, 766, 767, &end # # 76 MET HB+ 70 ILE MD1 4.50 (# 1452:20 Unique 2.27, 4.01 A) &rst ixpk= 1452, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1200,1201, igr2=1121,1122,1123, &end # # 76 MET HB- 70 ILE MD1 4.50 (# 1453:20 Unique 2.27, 4.01 A) &rst ixpk= 1453, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1200,1201, igr2=1121,1122,1123, &end # # 0 AMB 20-2:1454 0 AMB 20-1:1454 2.80 (# 1454:20 Double Ambig) &rst ixpk= 1454, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.18, r4= 5.68, igr1=1118,1119, 390, 391, 392, 394, 395, 396, igr2=1121,1122,1123, 432, 433, &end # # 70 ILE HG1+ 70 ILE MD1 2.80 (# 1455:20 Unique 2.36, 2.66 A) &rst ixpk= 1455, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1=1118,1119, igr2=1121,1122,1123, &end # # 41 VAL HB 47 ILE MD1 3.50 (# 1456:20 Unique 2.23, 3.13 A) &rst ixpk= 1456, nxpk= 20, iat= 659, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 765, 766, 767, &end # # 44 ARG HB+ 47 ILE MD1 3.50 (# 1457:20 Unique 2.31, 3.13 A) &rst ixpk= 1457, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 703, 704, igr2= 765, 766, 767, &end # # 0 AMB 20-2:1458 47 ILE MD1 2.80 (# 1458:20 Single Ambig) &rst ixpk= 1458, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 703, 704, 756, igr2= 765, 766, 767, &end # # 0 AMB 20-2:1459 47 ILE MD1 3.50 (# 1459:20 Single Ambig) &rst ixpk= 1459, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 706, 707, 706, 707, igr2= 765, 766, 767, &end # # 47 ILE HG1- 47 ILE MD1 2.80 (# 1460:20 Unique 2.29, 2.64 A) &rst ixpk= 1460, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 762, 763, igr2= 765, 766, 767, &end # # 28 LEU HG 28 LEU HB+ 3.50 (# 1462:20 Unique 2.51, 2.79 A) &rst ixpk= 1462, nxpk= 20, iat= 435, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 432, 433, &end # # 76 MET ME 70 ILE MD1 2.80 (# 1463:20 Unique 2.27, 3.74 A) &rst ixpk= 1463, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=1207,1208,1209, igr2=1121,1122,1123, &end # # 41 VAL MGX 47 ILE MD1 2.80 (# 1464:20 Unique 2.29, 4.17 A) &rst ixpk= 1464, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr1= 661, 662, 663, 665, 666, 667, igr2= 765, 766, 767, &end # # 54 THR HB 56 LEU HB+ 4.50 (# 1473:20 Unique 2.99, 4.01 A) &rst ixpk= 1473, nxpk= 20, iat= 870, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 899, 900, &end # # 47 ILE HG1- 47 ILE HB 4.50 (# 1479:20 Unique 2.31, 2.53 A) &rst ixpk= 1479, nxpk= 20, iat= -1, 756, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 762, 763, &end # # 75 ALA HA 69 LYS HE- 5.50 (# 1481:20 Unique 4.07, 4.82 A) &rst ixpk= 1481, nxpk= 20, iat=1188, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1099,1100, &end # # 0 AMB 20-2:1482 0 AMB 20-1:1482 4.50 (# 1482:20 Double Ambig) &rst ixpk= 1482, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1=1188, 87, 62, igr2=1099,1100, 109, 110, &end # # 0 AMB 20-2:1483 0 AMB 20-1:1483 4.50 (# 1483:20 Double Ambig) &rst ixpk= 1483, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 862, 834, igr2= 572, 573, 572, 573, 572, 573, &end # # 51 GLU HG- 0 AMB 20-1:1484 4.50 (# 1484:20 Single Ambig) &rst ixpk= 1484, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 824, 825, igr2= 572, 573, 572, 573, &end # # 0 AMB 20-2:1485 0 AMB 20-1:1485 4.50 (# 1485:20 Double Ambig) &rst ixpk= 1485, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.00, r4= 9.50, igr1= 821, 822, 821, 822, 821, 822, 588, 589, igr2= 572, 573, 572, 573, 572, 573, 572, 573, &end # # 0 AMB 20-2:1486 0 AMB 20-1:1486 2.80 (# 1486:20 Double Ambig) &rst ixpk= 1486, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59, igr1= 569, 570, 566, 567, 566, 567, igr2= 572, 573, 572, 573, 572, 573, &end # # 36 LYS HG- 0 AMB 20-1:1487 2.80 (# 1487:20 Single Ambig) &rst ixpk= 1487, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 566, 567, igr2= 572, 573, 572, 573, &end # # 73 THR HN 69 LYS HE- 5.50 (# 1488:20 Unique 4.64, 6.19 A) &rst ixpk= 1488, nxpk= 20, iat=1155, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1099,1100, &end # # 0 AMB 20-2:1489 0 AMB 20-1:1489 5.50 (# 1489:20 Double Ambig) &rst ixpk= 1489, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.73, r4= 9.23, igr1= 72, 73, 72, 73, igr2=1311,1312,1311,1312, &end # # 72 PRO HA 69 LYS HE+ 5.50 (# 1490:20 Unique 2.72, 4.06 A) &rst ixpk= 1490, nxpk= 20, iat=1151, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1099,1100, &end # # 0 AMB 20-2:1492 0 AMB 20-1:1492 2.80 (# 1492:20 Double Ambig) &rst ixpk= 1492, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.60, r4= 6.10, igr1=1324,1325,1324,1325,1324,1325, 616, 617, igr2=1333,1334,1333,1334,1333,1334, 785, 786, &end # # 83 LYS HN 0 AMB 20-1:1493 4.50 (# 1493:20 Single Ambig) &rst ixpk= 1493, nxpk= 20, iat=1320, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr2=1333,1334,1333,1334,1311,1312,1311,1312, &end # # 40 LEU HN 40 LEU HB+ 4.50 (# 1494:20 Unique 2.35, 3.09 A) &rst ixpk= 1494, nxpk= 20, iat= 636, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 640, 641, &end # # 40 LEU HN 40 LEU HB- 4.50 (# 1495:20 Unique 2.35, 3.09 A) &rst ixpk= 1495, nxpk= 20, iat= 636, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 640, 641, &end # # 40 LEU HA 40 LEU HB+ 4.50 (# 1496:20 Unique 2.39, 2.76 A) &rst ixpk= 1496, nxpk= 20, iat= 638, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 640, 641, &end # # 47 ILE MG2 47 ILE HB 2.80 (# 1498:20 Unique 2.39, 2.65 A) &rst ixpk= 1498, nxpk= 20, iat= -1, 756, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 758, 759, 760, &end # # 81 ALA HA 12 PHE HB- 4.50 (# 1500:20 Unique 2.54, 3.13 A) &rst ixpk= 1500, nxpk= 20, iat=1290, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 178, 179, &end # # 81 ALA MB 12 PHE HB- 4.50 (# 1502:20 Unique 2.49, 4.17 A) &rst ixpk= 1502, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1292,1293,1294, igr2= 178, 179, &end # # 66 GLN HE2+ 78 ILE HB 4.50 (# 1504:20 Unique 2.96, 3.57 A) &rst ixpk= 1504, nxpk= 20, iat= -1,1239, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1054,1055, &end # # 66 GLN HE2- 78 ILE HB 4.50 (# 1505:20 Unique 2.96, 3.57 A) &rst ixpk= 1505, nxpk= 20, iat= -1,1239, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1054,1055, &end # # 0 AMB 20-2:1506 78 ILE HB 4.50 (# 1506:20 Single Ambig) &rst ixpk= 1506, nxpk= 20, iat= -1,1239, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1237,1215, &end # # 66 GLN HA 78 ILE HB 5.50 (# 1507:20 Unique 3.27, 3.64 A) &rst ixpk= 1507, nxpk= 20, iat=1044,1239, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 40 LEU MDX 21 ASN HB+ 5.50 (# 1510:20 Unique 3.56, 6.37 A) &rst ixpk= 1510, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 645, 646, 647, 649, 650, 651, igr2= 322, 323, &end # # 22 GLU HN 21 ASN HB- 3.50 (# 1511:20 Unique 2.28, 3.70 A) &rst ixpk= 1511, nxpk= 20, iat= 332, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 322, 323, &end # # 16 LEU HN 46 ASP HB+ 4.50 (# 1512:20 Unique 3.19, 4.28 A) &rst ixpk= 1512, nxpk= 20, iat= 241, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 744, 745, &end # # 21 ASN HD2+ 21 ASN HB- 4.50 (# 1513:20 Unique 2.24, 3.30 A) &rst ixpk= 1513, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 327, 328, igr2= 322, 323, &end # # 46 ASP HA 46 ASP HB+ 3.50 (# 1515:20 Unique 2.31, 2.49 A) &rst ixpk= 1515, nxpk= 20, iat= 742, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 744, 745, &end # # 76 MET ME 68 PHE HB+ 4.50 (# 1517:20 Unique 3.06, 4.98 A) &rst ixpk= 1517, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1207,1208,1209, igr2=1070,1071, &end # # 69 LYS HN 68 PHE HB+ 4.50 (# 1520:20 Unique 4.33, 4.38 A) &rst ixpk= 1520, nxpk= 20, iat=1086, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1070,1071, &end # # 32 PHE HZ 68 PHE HB+ 7.00 (# 1521:20 Unique 6.73, 7.39 A) &rst ixpk= 1521, nxpk= 20, iat= 510, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr2=1070,1071, &end # # 65 LEU HA 68 PHE HB+ 4.50 (# 1522:20 Unique 2.20, 2.90 A) &rst ixpk= 1522, nxpk= 20, iat=1025, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1070,1071, &end # # 38 VAL MGY 38 VAL HB 2.80 (# 1523:20 Unique 2.37, 2.65 A) &rst ixpk= 1523, nxpk= 20, iat= -1, 600, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 602, 603, 604, 606, 607, 608, &end # # 38 VAL MGX 38 VAL HB 2.80 (# 1524:20 Unique 2.37, 2.65 A) &rst ixpk= 1524, nxpk= 20, iat= -1, 600, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 602, 603, 604, 606, 607, 608, &end # # 31 GLN HB- 0 AMB 20-1:1525 3.50 (# 1525:20 Single Ambig) &rst ixpk= 1525, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 485, 486, igr2= 488, 489, 488, 489, &end # # 0 AMB 20-2:1526 0 AMB 20-1:1526 3.50 (# 1526:20 Double Ambig) &rst ixpk= 1526, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06, igr1= 485, 486, 485, 486, igr2= 488, 489, 488, 489, &end # # 31 GLN HN 0 AMB 20-1:1527 3.50 (# 1527:20 Single Ambig) &rst ixpk= 1527, nxpk= 20, iat= 481, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr2= 488, 489, 488, 489, &end # # 0 AMB 20-2:1528 0 AMB 20-1:1528 3.50 (# 1528:20 Double Ambig) &rst ixpk= 1528, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06, igr1= 493, 494, 493, 494, igr2= 488, 489, 488, 489, &end # # 0 AMB 20-2:1530 0 AMB 20-1:1530 2.80 (# 1530:20 Double Ambig) &rst ixpk= 1530, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94, igr1= 64, 65,1046,1047, igr2= 67, 68,1049,1050, &end # # 5 GLN HB+ 5 GLN HG+ 2.80 (# 1532:20 Unique 2.29, 2.61 A) &rst ixpk= 1532, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 64, 65, igr2= 67, 68, &end # # 31 GLN HN 29 PHE HA 4.50 (# 1534:20 Unique 3.19, 3.26 A) &rst ixpk= 1534, nxpk= 20, iat= 481, 449, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 3 THR HB 3 THR HA 3.50 (# 1535:20 Unique 2.53, 2.81 A) &rst ixpk= 1535, nxpk= 20, iat= 35, 33, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 83 LYS HN 0 AMB 20-1:1537 3.50 (# 1537:20 Single Ambig) &rst ixpk= 1537, nxpk= 20, iat=1320, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr2=1324,1325,1324,1325, &end # # 83 LYS HN 0 AMB 20-1:1538 4.50 (# 1538:20 Single Ambig) &rst ixpk= 1538, nxpk= 20, iat=1320, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2=1302,1303,1302,1303, &end # # 0 AMB 20-2:1540 0 AMB 20-1:1540 4.50 (# 1540:20 Double Ambig) &rst ixpk= 1540, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1=1220,1221,1220,1221, igr2=1217,1218,1217,1218, &end # # 52 PHE HA 36 LYS HB- 5.50 (# 1541:20 Unique 2.22, 3.82 A) &rst ixpk= 1541, nxpk= 20, iat= 834, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 563, 564, &end # # 0 AMB 20-2:1542 0 AMB 20-1:1542 3.50 (# 1542:20 Double Ambig) &rst ixpk= 1542, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06, igr1= 572, 573, 572, 573, igr2= 563, 564, 563, 564, &end # # 38 VAL HN 38 VAL HB 4.50 (# 1546:20 Unique 2.59, 3.01 A) &rst ixpk= 1546, nxpk= 20, iat= 596, 600, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 80 PHE HD 7 PRO HA 4.50 (# 1547:20 Unique 3.17, 3.62 A) &rst ixpk= 1547, nxpk= 20, iat= -1, 101, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1276,1284, &end # # 27 MET HN 26 SER HB+ 4.50 (# 1548:20 Unique 2.52, 3.21 A) &rst ixpk= 1548, nxpk= 20, iat= 411, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 404, 405, &end # # 27 MET HN 26 SER HB- 4.50 (# 1549:20 Unique 2.52, 3.21 A) &rst ixpk= 1549, nxpk= 20, iat= 411, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 404, 405, &end # # 27 MET HN 26 SER HA 5.50 (# 1550:20 Unique 3.60, 3.64 A) &rst ixpk= 1550, nxpk= 20, iat= 411, 402, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 25 LEU HN 26 SER HB+ 5.50 (# 1551:20 Unique 4.85, 5.56 A) &rst ixpk= 1551, nxpk= 20, iat= 381, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 404, 405, &end # # 25 LEU HN 26 SER HB- 5.50 (# 1552:20 Unique 4.85, 5.56 A) &rst ixpk= 1552, nxpk= 20, iat= 381, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 404, 405, &end # # 35 PHE HE 26 SER HB- 4.50 (# 1553:20 Unique 3.00, 5.04 A) &rst ixpk= 1553, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 549, 553, igr2= 404, 405, &end # # 35 PHE HE 26 SER HB+ 5.50 (# 1554:20 Unique 3.00, 5.04 A) &rst ixpk= 1554, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 549, 553, igr2= 404, 405, &end # # 35 PHE HE 26 SER HA 4.50 (# 1555:20 Unique 3.16, 3.57 A) &rst ixpk= 1555, nxpk= 20, iat= -1, 402, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 549, 553, &end # # 35 PHE HZ 26 SER HA 4.50 (# 1556:20 Unique 2.15, 2.23 A) &rst ixpk= 1556, nxpk= 20, iat= 551, 402, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 26 SER HA 26 SER HB+ 3.50 (# 1560:20 Unique 2.31, 2.73 A) &rst ixpk= 1560, nxpk= 20, iat= 402, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 404, 405, &end # # 26 SER HA 26 SER HB- 3.50 (# 1563:20 Unique 2.31, 2.73 A) &rst ixpk= 1563, nxpk= 20, iat= 402, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 404, 405, &end # # 78 ILE HN 77 LYS HB- 5.50 (# 1564:20 Unique 2.83, 3.93 A) &rst ixpk= 1564, nxpk= 20, iat=1235, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1217,1218, &end # # 0 AMB 20-2:1565 0 AMB 20-1:1565 3.50 (# 1565:20 Double Ambig) &rst ixpk= 1565, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1=1311,1312,1311,1312,1311,1312, igr2=1302,1303,1302,1303,1302,1303, &end # # 0 AMB 20-2:1566 0 AMB 20-1:1566 2.80 (# 1566:20 Double Ambig) &rst ixpk= 1566, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1=1305,1306,1327,1328, igr2=1302,1303,1302,1303,1302,1303, &end # # 22 GLU HN 22 GLU HA 3.50 (# 1567:20 Unique 2.77, 2.80 A) &rst ixpk= 1567, nxpk= 20, iat= 332, 334, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 73 THR HN 73 THR HA 4.50 (# 1568:20 Unique 2.22, 2.85 A) &rst ixpk= 1568, nxpk= 20, iat=1155,1157, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 20-2:1571 73 THR HA 5.50 (# 1571:20 Single Ambig) &rst ixpk= 1571, nxpk= 20, iat= -1,1157, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1131,1088,1188,1129, &end # # 0 AMB 20-2:1572 0 AMB 20-1:1572 2.80 (# 1572:20 Double Ambig) &rst ixpk= 1572, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94, igr1= 351, 352, 336, 337, igr2= 354, 355, 354, 355, &end # # 0 AMB 20-2:1573 0 AMB 20-1:1573 2.80 (# 1573:20 Double Ambig) &rst ixpk= 1573, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94, igr1= 351, 352, 415, 416, igr2= 354, 355, 354, 355, &end # # 42 PRO HG+ 42 PRO HB+ 3.50 (# 1574:20 Unique 2.38, 2.63 A) &rst ixpk= 1574, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 675, 676, igr2= 678, 679, &end # # 42 PRO HG- 42 PRO HB+ 3.50 (# 1575:20 Unique 2.38, 2.63 A) &rst ixpk= 1575, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 675, 676, igr2= 678, 679, &end # # 38 VAL HN 37 GLU HB- 4.50 (# 1578:20 Unique 2.40, 3.64 A) &rst ixpk= 1578, nxpk= 20, iat= 596, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 585, 586, &end # # 0 AMB 20-2:1580 0 AMB 20-1:1580 4.50 (# 1580:20 Double Ambig) &rst ixpk= 1580, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 998, 942, igr2= 980, 981, 98, 99, &end # # 80 PHE HD 0 AMB 20-1:1581 5.50 (# 1581:20 Single Ambig) &rst ixpk= 1581, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1=1276,1284, igr2= 98, 99, 980, 981, &end # # 80 PHE HD 7 PRO HB+ 4.50 (# 1582:20 Unique 4.70, 5.78 A) &rst ixpk= 1582, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1276,1284, igr2= 98, 99, &end # # 8 ASN HN 7 PRO HB+ 4.50 (# 1583:20 Unique 3.18, 3.58 A) &rst ixpk= 1583, nxpk= 20, iat= 105, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 98, 99, &end # # 8 ASN HN 7 PRO HB- 4.50 (# 1584:20 Unique 3.18, 3.58 A) &rst ixpk= 1584, nxpk= 20, iat= 105, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 98, 99, &end # # 7 PRO HG- 7 PRO HB- 4.50 (# 1585:20 Unique 2.37, 2.63 A) &rst ixpk= 1585, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 95, 96, igr2= 98, 99, &end # # 7 PRO HG- 7 PRO HB+ 3.50 (# 1586:20 Unique 2.37, 2.63 A) &rst ixpk= 1586, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 95, 96, igr2= 98, 99, &end # # 0 AMB 20-2:1589 0 AMB 20-1:1589 4.50 (# 1589:20 Double Ambig) &rst ixpk= 1589, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 95, 96, 162, igr2= 98, 99, 980, 981, &end # # 58 SER HG 58 SER HB+ 4.50 (# 1590:20 Unique 2.11, 2.33 A) &rst ixpk= 1590, nxpk= 20, iat= 938, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 935, 936, &end # # 0 AMB 20-2:1591 0 AMB 20-1:1591 5.50 (# 1591:20 Double Ambig) &rst ixpk= 1591, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.73, r4= 9.23, igr1= 836, 837, 836, 837, igr2= 935, 936, 935, 936, &end # # 58 SER HA 58 SER HB+ 5.50 (# 1592:20 Unique 2.34, 2.48 A) &rst ixpk= 1592, nxpk= 20, iat= 933, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 935, 936, &end # # 11 LEU MDY 58 SER HB+ 4.50 (# 1593:20 Unique 2.10, 3.88 A) &rst ixpk= 1593, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 164, 165, 166, 168, 169, 170, igr2= 935, 936, &end # # 11 LEU MDY 58 SER HB- 4.50 (# 1596:20 Unique 2.10, 3.88 A) &rst ixpk= 1596, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 164, 165, 166, 168, 169, 170, igr2= 935, 936, &end # # 73 THR HN 72 PRO HB+ 5.50 (# 1597:20 Unique 2.65, 3.69 A) &rst ixpk= 1597, nxpk= 20, iat=1155, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1148,1149, &end # # 0 AMB 20-2:1598 0 AMB 20-1:1598 4.50 (# 1598:20 Double Ambig) &rst ixpk= 1598, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1=1131,1129, igr2=1148,1149,1148,1149, &end # # 0 AMB 20-2:1600 0 AMB 20-1:1600 3.50 (# 1600:20 Double Ambig) &rst ixpk= 1600, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 418, 419, 418, 419, 418, 419, igr2= 415, 416, 415, 416, 415, 416, &end # # 42 PRO HD- 42 PRO HB- 4.50 (# 1601:20 Unique 2.76, 3.66 A) &rst ixpk= 1601, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 672, 673, igr2= 678, 679, &end # # 61 ALA HN 58 SER HA 4.50 (# 1603:20 Unique 3.29, 3.42 A) &rst ixpk= 1603, nxpk= 20, iat= 966, 933, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 58 SER HB- 58 SER HA 3.50 (# 1604:20 Unique 2.34, 2.48 A) &rst ixpk= 1604, nxpk= 20, iat= -1, 933, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 935, 936, &end # # 74 HIS HA 74 HIS HB- 2.80 (# 1606:20 Unique 2.41, 2.75 A) &rst ixpk= 1606, nxpk= 20, iat=1171, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2=1173,1174, &end # # 62 LYS HE- 79 THR HA 5.50 (# 1613:20 Unique 2.70, 4.31 A) &rst ixpk= 1613, nxpk= 20, iat= -1,1256, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 989, 990, &end # # 62 LYS HE+ 79 THR HA 5.50 (# 1614:20 Unique 2.70, 4.31 A) &rst ixpk= 1614, nxpk= 20, iat= -1,1256, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 989, 990, &end # # 41 VAL HB 41 VAL HA 3.50 (# 1615:20 Unique 3.03, 3.04 A) &rst ixpk= 1615, nxpk= 20, iat= 659, 657, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 62 LYS HE- 79 THR HA 5.50 (# 1617:20 Unique 2.70, 4.31 A) &rst ixpk= 1617, nxpk= 20, iat= -1,1256, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 989, 990, &end # # 0 AMB 20-2:1618 0 AMB 20-1:1618 4.50 (# 1618:20 Double Ambig) &rst ixpk= 1618, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 703, 704, 678, 679, 159, 160, igr2= 657,1256, &end # # 7 PRO HD- 6 PRO HB+ 4.50 (# 1620:20 Unique 2.34, 3.64 A) &rst ixpk= 1620, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 92, 93, igr2= 84, 85, &end # # 69 LYS HB+ 68 PHE HA 4.50 (# 1626:20 Unique 4.55, 5.19 A) &rst ixpk= 1626, nxpk= 20, iat= -1,1068, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1090,1091, &end # # 0 AMB 20-2:1627 68 PHE HA 4.50 (# 1627:20 Single Ambig) &rst ixpk= 1627, nxpk= 20, iat= -1,1068, r1= 1.30, r2= 1.80, r3= 5.88, r4= 6.38, igr1=1093,1094,1190,1191,1192, &end # # 65 LEU MDY 68 PHE HA 5.50 (# 1628:20 Unique 5.05, 6.76 A) &rst ixpk= 1628, nxpk= 20, iat= -1,1068, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1032,1033,1034,1036,1037,1038, &end # # 76 MET HB+ 76 MET HG+ 3.50 (# 1629:20 Unique 2.44, 2.76 A) &rst ixpk= 1629, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1200,1201, igr2=1203,1204, &end # # 4 GLU HG- 4 GLU HB+ 2.80 (# 1631:20 Unique 2.25, 2.74 A) &rst ixpk= 1631, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 52, 53, igr2= 49, 50, &end # # 4 GLU HG+ 4 GLU HB- 2.80 (# 1632:20 Unique 2.25, 2.74 A) &rst ixpk= 1632, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 52, 53, igr2= 49, 50, &end # # 47 ILE HA 14 THR HA 3.50 (# 1634:20 Unique 2.23, 2.36 A) &rst ixpk= 1634, nxpk= 20, iat= 754, 215, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 54 THR HB 54 THR HA 3.50 (# 1636:20 Unique 2.65, 2.68 A) &rst ixpk= 1636, nxpk= 20, iat= 870, 868, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 15 ASN HN 14 THR HA 4.50 (# 1637:20 Unique 2.38, 2.42 A) &rst ixpk= 1637, nxpk= 20, iat= 227, 215, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 14 THR HB 14 THR HA 3.50 (# 1638:20 Unique 2.51, 2.55 A) &rst ixpk= 1638, nxpk= 20, iat= 217, 215, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 47 ILE MG2 14 THR HA 2.80 (# 1639:20 Unique 2.05, 3.37 A) &rst ixpk= 1639, nxpk= 20, iat= -1, 215, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 758, 759, 760, &end # # 14 THR MG2 14 THR HA 3.50 (# 1640:20 Unique 2.37, 3.09 A) &rst ixpk= 1640, nxpk= 20, iat= -1, 215, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 219, 220, 221, &end # # 54 THR MG2 54 THR HA 3.50 (# 1641:20 Unique 2.40, 2.92 A) &rst ixpk= 1641, nxpk= 20, iat= -1, 868, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 872, 873, 874, &end # # 72 PRO HA 69 LYS HD+ 4.50 (# 1644:20 Unique 2.47, 3.64 A) &rst ixpk= 1644, nxpk= 20, iat=1151, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1096,1097, &end # # 55 GLU HA 0 AMB 20-1:1645 4.50 (# 1645:20 Single Ambig) &rst ixpk= 1645, nxpk= 20, iat= 882, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2= 884, 885, 884, 885, &end # # 0 AMB 20-2:1646 36 LYS HD- 2.80 (# 1646:20 Single Ambig) &rst ixpk= 1646, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 572, 573, 572, 573, igr2= 569, 570, &end # # 0 AMB 20-2:1647 0 AMB 20-1:1647 2.80 (# 1647:20 Double Ambig) &rst ixpk= 1647, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.75, r4= 7.25, igr1=1311,1312,1311,1312,1311,1312,1333,1334,1333,1334, 1333,1334,1099,1100, igr2=1308,1309,1308,1309,1308,1309,1330,1331,1330,1331, 1330,1331,1096,1097, &end # # 69 LYS HE+ 69 LYS HD+ 2.80 (# 1648:20 Unique 2.40, 2.63 A) &rst ixpk= 1648, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1=1099,1100, igr2=1096,1097, &end # # 0 AMB 20-2:1649 0 AMB 20-1:1649 2.80 (# 1649:20 Double Ambig) &rst ixpk= 1649, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94, igr1= 572, 573, 572, 573, igr2= 569, 570, 569, 570, &end # # 76 MET ME 70 ILE HG1+ 4.50 (# 1652:20 Unique 2.29, 3.31 A) &rst ixpk= 1652, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1207,1208,1209, igr2=1118,1119, &end # # 0 AMB 20-2:1654 0 AMB 20-1:1654 3.50 (# 1654:20 Double Ambig) &rst ixpk= 1654, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 245, 246, 432, 433,1096,1097, igr2=1118,1119,1118,1119,1118,1119, &end # # 70 ILE MG2 70 ILE HG1+ 3.50 (# 1655:20 Unique 2.47, 3.48 A) &rst ixpk= 1655, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1114,1115,1116, igr2=1118,1119, &end # # 0 AMB 20-2:1656 31 GLN HB- 2.80 (# 1656:20 Single Ambig) &rst ixpk= 1656, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 488, 489, 488, 489, igr2= 485, 486, &end # # 5 GLN HG+ 5 GLN HB+ 4.50 (# 1657:20 Unique 2.29, 2.61 A) &rst ixpk= 1657, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 67, 68, igr2= 64, 65, &end # # 5 GLN HG- 5 GLN HB+ 3.50 (# 1658:20 Unique 2.29, 2.61 A) &rst ixpk= 1658, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 67, 68, igr2= 64, 65, &end # # 47 ILE HB 47 ILE HA 4.50 (# 1660:20 Unique 2.30, 2.36 A) &rst ixpk= 1660, nxpk= 20, iat= 756, 754, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 13 LEU HB- 47 ILE HA 4.50 (# 1661:20 Unique 3.92, 4.42 A) &rst ixpk= 1661, nxpk= 20, iat= -1, 754, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 198, 199, &end # # 48 ALA MB 47 ILE HA 4.50 (# 1662:20 Unique 4.19, 4.80 A) &rst ixpk= 1662, nxpk= 20, iat= -1, 754, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 775, 776, 777, &end # # 0 AMB 20-2:1663 47 ILE HA 4.50 (# 1663:20 Single Ambig) &rst ixpk= 1663, nxpk= 20, iat= -1, 754, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 661, 662, 663, 665, 666, 667, 661, 662, 663, 665, 666, 667, &end # # 13 LEU HB+ 47 ILE HA 4.50 (# 1664:20 Unique 3.92, 4.42 A) &rst ixpk= 1664, nxpk= 20, iat= -1, 754, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 198, 199, &end # # 14 THR HA 47 ILE HA 3.50 (# 1665:20 Unique 2.23, 2.36 A) &rst ixpk= 1665, nxpk= 20, iat= 215, 754, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 47 ILE HN 47 ILE HA 4.50 (# 1667:20 Unique 2.91, 2.93 A) &rst ixpk= 1667, nxpk= 20, iat= 752, 754, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 15 ASN HN 47 ILE HA 4.50 (# 1668:20 Unique 4.09, 4.18 A) &rst ixpk= 1668, nxpk= 20, iat= 227, 754, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 31 GLN HA 31 GLN HB+ 3.50 (# 1670:20 Unique 2.36, 2.72 A) &rst ixpk= 1670, nxpk= 20, iat= 483, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 485, 486, &end # # 2 GLN HG+ 2 GLN HB+ 2.80 (# 1672:20 Unique 2.30, 2.72 A) &rst ixpk= 1672, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 21, 22, igr2= 18, 19, &end # # 0 AMB 20-2:1673 0 AMB 20-1:1673 2.80 (# 1673:20 Double Ambig) &rst ixpk= 1673, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1= 52, 53, 21, 22,1005,1006, igr2= 18, 19,1002,1003, &end # # 60 ALA MB 57 GLN HA 3.50 (# 1674:20 Unique 2.55, 3.47 A) &rst ixpk= 1674, nxpk= 20, iat= -1, 916, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 960, 961, 962, &end # # 57 GLN HB- 57 GLN HA 4.50 (# 1675:20 Unique 2.49, 2.77 A) &rst ixpk= 1675, nxpk= 20, iat= -1, 916, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 918, 919, &end # # 0 AMB 20-2:1676 57 GLN HA 4.50 (# 1676:20 Single Ambig) &rst ixpk= 1676, nxpk= 20, iat= -1, 916, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 956, 926, 927, &end # # 58 SER HN 57 GLN HA 4.50 (# 1677:20 Unique 3.58, 3.64 A) &rst ixpk= 1677, nxpk= 20, iat= 931, 916, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 62 LYS HB+ 59 ASN HA 4.50 (# 1678:20 Unique 2.25, 3.07 A) &rst ixpk= 1678, nxpk= 20, iat= -1, 944, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 980, 981, &end # # 56 LEU HB- 56 LEU HA 2.80 (# 1679:20 Unique 2.41, 2.82 A) &rst ixpk= 1679, nxpk= 20, iat= -1, 897, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 899, 900, &end # # 60 ALA HN 56 LEU HA 4.50 (# 1680:20 Unique 3.87, 3.99 A) &rst ixpk= 1680, nxpk= 20, iat= 956, 897, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 39 ARG HD+ 39 ARG HG+ 4.50 (# 1681:20 Unique 2.22, 2.71 A) &rst ixpk= 1681, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 622, 623, igr2= 619, 620, &end # # 39 ARG HD+ 39 ARG HG- 4.50 (# 1682:20 Unique 2.22, 2.71 A) &rst ixpk= 1682, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 622, 623, igr2= 619, 620, &end # # 0 AMB 20-2:1683 0 AMB 20-1:1683 4.50 (# 1683:20 Double Ambig) &rst ixpk= 1683, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68, igr1= 616, 617, 616, 617, 588, 589, igr2= 619, 620, 619, 620, 619, 620, &end # # 0 AMB 20-2:1684 39 ARG HG- 4.50 (# 1684:20 Single Ambig) &rst ixpk= 1684, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 616, 617, 616, 617, 588, 589, igr2= 619, 620, &end # # 40 LEU MDX 40 LEU HG 3.50 (# 1685:20 Unique 2.38, 2.66 A) &rst ixpk= 1685, nxpk= 20, iat= -1, 643, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 645, 646, 647, 649, 650, 651, &end # # 0 AMB 20-2:1686 0 AMB 20-1:1686 5.50 (# 1686:20 Double Ambig) &rst ixpk= 1686, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.73, r4= 9.23, igr1= 87, 638, igr2= 95, 96, 390, 391, 392, 394, 395, 396, &end # # 7 PRO HB- 7 PRO HG- 3.50 (# 1687:20 Unique 2.37, 2.63 A) &rst ixpk= 1687, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 98, 99, igr2= 95, 96, &end # # 7 PRO HB- 7 PRO HG+ 3.50 (# 1688:20 Unique 2.37, 2.63 A) &rst ixpk= 1688, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 98, 99, igr2= 95, 96, &end # # 7 PRO HB+ 7 PRO HG+ 3.50 (# 1689:20 Unique 2.37, 2.63 A) &rst ixpk= 1689, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 98, 99, igr2= 95, 96, &end # # 49 PHE HD 49 PHE HA 4.50 (# 1692:20 Unique 3.01, 3.60 A) &rst ixpk= 1692, nxpk= 20, iat= -1, 783, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 789, 797, &end # # 0 AMB 20-2:1693 49 PHE HA 5.50 (# 1693:20 Single Ambig) &rst ixpk= 1693, nxpk= 20, iat= -1, 783, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 598, 614, &end # # 49 PHE HB- 49 PHE HA 4.50 (# 1694:20 Unique 2.48, 2.78 A) &rst ixpk= 1694, nxpk= 20, iat= -1, 783, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 785, 786, &end # # 0 AMB 20-2:1696 49 PHE HA 4.50 (# 1696:20 Single Ambig) &rst ixpk= 1696, nxpk= 20, iat= -1, 783, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 805, 201, &end # # 48 ALA MB 49 PHE HA 5.50 (# 1697:20 Unique 4.35, 4.85 A) &rst ixpk= 1697, nxpk= 20, iat= -1, 783, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 775, 776, 777, &end # # 0 AMB 20-2:1698 0 AMB 20-1:1698 3.50 (# 1698:20 Double Ambig) &rst ixpk= 1698, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 52, 53, 21, 22, igr2= 47, 16, &end # # 4 GLU HB+ 4 GLU HA 2.80 (# 1699:20 Unique 2.37, 2.66 A) &rst ixpk= 1699, nxpk= 20, iat= -1, 47, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 49, 50, &end # # 0 AMB 20-2:1700 0 AMB 20-1:1700 2.80 (# 1700:20 Double Ambig) &rst ixpk= 1700, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 49, 50, 18, 19, igr2= 47, 16, &end # # 83 LYS HN 0 AMB 20-1:1706 3.50 (# 1706:20 Single Ambig) &rst ixpk= 1706, nxpk= 20, iat=1320, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1300,1322, &end # # 56 LEU HA 7 PRO HG- 5.50 (# 1708:20 Unique 4.90, 5.58 A) &rst ixpk= 1708, nxpk= 20, iat= 897, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 95, 96, &end # # 40 LEU HN 40 LEU HG 4.50 (# 1709:20 Unique 2.52, 2.73 A) &rst ixpk= 1709, nxpk= 20, iat= 636, 643, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 20-2:1710 0 AMB 20-1:1710 4.50 (# 1710:20 Double Ambig) &rst ixpk= 1710, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1= 983, 984, 983, 984, igr2= 986, 987, 986, 987, &end # # 0 AMB 20-2:1711 62 LYS HD- 4.50 (# 1711:20 Single Ambig) &rst ixpk= 1711, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 983, 984, 983, 984, igr2= 986, 987, &end # # 74 HIS HB- 74 HIS HA 4.50 (# 1714:20 Unique 2.41, 2.75 A) &rst ixpk= 1714, nxpk= 20, iat= -1,1171, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1173,1174, &end # # 12 PHE HB+ 12 PHE HA 4.50 (# 1715:20 Unique 2.45, 2.76 A) &rst ixpk= 1715, nxpk= 20, iat= -1, 176, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 178, 179, &end # # 12 PHE HB- 12 PHE HA 4.50 (# 1716:20 Unique 2.45, 2.76 A) &rst ixpk= 1716, nxpk= 20, iat= -1, 176, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 178, 179, &end # # 49 PHE HA 12 PHE HA 4.50 (# 1718:20 Unique 2.31, 2.42 A) &rst ixpk= 1718, nxpk= 20, iat= 783, 176, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 12 PHE HD 12 PHE HA 4.50 (# 1719:20 Unique 2.15, 3.45 A) &rst ixpk= 1719, nxpk= 20, iat= -1, 176, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 182, 190, &end # # 8 ASN HD2- 51 GLU HA 7.00 (# 1720:20 Unique 6.54, 7.24 A) &rst ixpk= 1720, nxpk= 20, iat= -1, 819, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 114, 115, &end # # 49 PHE HD 12 PHE HA 4.50 (# 1721:20 Unique 2.86, 4.09 A) &rst ixpk= 1721, nxpk= 20, iat= -1, 176, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 789, 797, &end # # 12 PHE HN 12 PHE HA 5.50 (# 1722:20 Unique 2.96, 2.97 A) &rst ixpk= 1722, nxpk= 20, iat= 174, 176, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 81 ALA MB 12 PHE HA 5.50 (# 1723:20 Unique 3.60, 4.92 A) &rst ixpk= 1723, nxpk= 20, iat= -1, 176, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1=1292,1293,1294, &end # # 0 AMB 20-2:1724 12 PHE HA 5.50 (# 1724:20 Single Ambig) &rst ixpk= 1724, nxpk= 20, iat= -1, 176, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 198, 199, 805, 201, &end # # 59 ASN HD2+ 60 ALA HA 4.50 (# 1725:20 Unique 3.53, 4.31 A) &rst ixpk= 1725, nxpk= 20, iat= -1, 958, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 951, 952, &end # # 59 ASN HD2- 60 ALA HA 4.50 (# 1726:20 Unique 3.53, 4.31 A) &rst ixpk= 1726, nxpk= 20, iat= -1, 958, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 951, 952, &end # # 60 ALA MB 60 ALA HA 2.80 (# 1727:20 Unique 2.43, 2.65 A) &rst ixpk= 1727, nxpk= 20, iat= -1, 958, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 960, 961, 962, &end # # 64 ALA MB 64 ALA HA 2.80 (# 1729:20 Unique 2.45, 2.66 A) &rst ixpk= 1729, nxpk= 20, iat= -1,1015, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1=1017,1018,1019, &end # # 43 ASN HD2+ 43 ASN HA 5.50 (# 1731:20 Unique 2.48, 4.51 A) &rst ixpk= 1731, nxpk= 20, iat= -1, 687, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 694, 695, &end # # 0 AMB 20-2:1734 69 LYS HA 3.50 (# 1734:20 Single Ambig) &rst ixpk= 1734, nxpk= 20, iat= -1,1088, r1= 1.30, r2= 1.80, r3= 4.58, r4= 5.08, igr1=1093,1094,1190,1191,1192, &end # # 69 LYS HB- 69 LYS HA 4.50 (# 1735:20 Unique 2.41, 2.77 A) &rst ixpk= 1735, nxpk= 20, iat= -1,1088, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1090,1091, &end # # 0 AMB 20-2:1736 69 LYS HA 3.50 (# 1736:20 Single Ambig) &rst ixpk= 1736, nxpk= 20, iat= -1,1088, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1096,1097,1090,1091, &end # # 70 ILE HN 69 LYS HA 3.50 (# 1737:20 Unique 2.18, 2.21 A) &rst ixpk= 1737, nxpk= 20, iat=1108,1088, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 55 GLU HG- 56 LEU MDX 4.50 (# 1738:20 Unique 4.94, 7.30 A) &rst ixpk= 1738, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 887, 888, igr2= 904, 905, 906, 908, 909, 910, &end # # 0 AMB 20-2:1739 56 LEU MDX 2.80 (# 1739:20 Single Ambig) &rst ixpk= 1739, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.22, r4= 5.72, igr1= 902, 899, 900, 884, 885, 884, 885, igr2= 904, 905, 906, 908, 909, 910, &end # # 56 LEU HB- 56 LEU MDX 2.80 (# 1740:20 Unique 2.42, 3.47 A) &rst ixpk= 1740, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 899, 900, igr2= 904, 905, 906, 908, 909, 910, &end # # 0 AMB 20-2:1741 0 AMB 20-1:1741 3.50 (# 1741:20 Double Ambig) &rst ixpk= 1741, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.27, r4= 7.77, igr1=1333,1334,1333,1334,1333,1334,1311,1312,1311,1312, igr2=1327,1328,1327,1328,1327,1328,1305,1306, &end # # 0 AMB 20-2:1742 0 AMB 20-1:1742 3.50 (# 1742:20 Double Ambig) &rst ixpk= 1742, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06, igr1= 572, 573, 572, 573, igr2= 566, 567, 566, 567, &end # # 0 AMB 20-2:1743 36 LYS HG- 3.50 (# 1743:20 Single Ambig) &rst ixpk= 1743, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 572, 573, 572, 573, igr2= 566, 567, &end # # 36 LYS HN 36 LYS HG+ 4.50 (# 1744:20 Unique 2.69, 3.68 A) &rst ixpk= 1744, nxpk= 20, iat= 559, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 566, 567, &end # # 36 LYS HN 36 LYS HG- 4.50 (# 1745:20 Unique 2.69, 3.68 A) &rst ixpk= 1745, nxpk= 20, iat= 559, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 566, 567, &end # # 37 GLU HN 36 LYS HG+ 4.50 (# 1746:20 Unique 4.18, 4.77 A) &rst ixpk= 1746, nxpk= 20, iat= 581, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 566, 567, &end # # 37 GLU HN 36 LYS HG- 5.50 (# 1747:20 Unique 4.18, 4.77 A) &rst ixpk= 1747, nxpk= 20, iat= 581, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 566, 567, &end # # 36 LYS HD+ 36 LYS HG+ 3.50 (# 1748:20 Unique 2.35, 2.60 A) &rst ixpk= 1748, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 569, 570, igr2= 566, 567, &end # # 36 LYS HD+ 36 LYS HG- 3.50 (# 1749:20 Unique 2.35, 2.60 A) &rst ixpk= 1749, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 569, 570, igr2= 566, 567, &end # # 28 LEU HB- 28 LEU MDY 3.50 (# 1753:20 Unique 2.41, 3.32 A) &rst ixpk= 1753, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 432, 433, igr2= 437, 438, 439, 441, 442, 443, &end # # 28 LEU HG 28 LEU MDY 3.50 (# 1754:20 Unique 2.44, 2.66 A) &rst ixpk= 1754, nxpk= 20, iat= 435, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 437, 438, 439, 441, 442, 443, &end # # 28 LEU HB+ 28 LEU MDY 2.80 (# 1755:20 Unique 2.41, 3.32 A) &rst ixpk= 1755, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 432, 433, igr2= 437, 438, 439, 441, 442, 443, &end # # 25 LEU MDX 28 LEU MDY 3.50 (# 1756:20 Unique 2.42, 6.86 A) &rst ixpk= 1756, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 390, 391, 392, 394, 395, 396, igr2= 437, 438, 439, 441, 442, 443, &end # # 0 AMB 20-2:1758 28 LEU MDY 2.80 (# 1758:20 Single Ambig) &rst ixpk= 1758, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.34, r4= 5.84, igr1=1207,1208,1209, 422, 423, 424, 368, 369, igr2= 437, 438, 439, 441, 442, 443, &end # # 65 LEU MDX 28 LEU MDY 4.50 (# 1759:20 Unique 3.36, 5.66 A) &rst ixpk= 1759, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68, igr1=1032,1033,1034,1036,1037,1038, igr2= 437, 438, 439, 441, 442, 443, &end # # 0 AMB 20-2:1762 28 LEU MDY 5.50 (# 1762:20 Single Ambig) &rst ixpk= 1762, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.34, r4= 9.84, igr1= 418, 419, 418, 419, igr2= 437, 438, 439, 441, 442, 443, &end # # 25 LEU MDY 28 LEU MDY 4.50 (# 1763:20 Unique 2.42, 6.86 A) &rst ixpk= 1763, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68, igr1= 390, 391, 392, 394, 395, 396, igr2= 437, 438, 439, 441, 442, 443, &end # # 58 SER HB+ 11 LEU MDX 5.50 (# 1765:20 Unique 2.10, 3.88 A) &rst ixpk= 1765, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 935, 936, igr2= 164, 165, 166, 168, 169, 170, &end # # 58 SER HB- 11 LEU MDX 4.50 (# 1766:20 Unique 2.10, 3.88 A) &rst ixpk= 1766, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 935, 936, igr2= 164, 165, 166, 168, 169, 170, &end # # 62 LYS HA 11 LEU MDX 5.50 (# 1767:20 Unique 3.13, 5.09 A) &rst ixpk= 1767, nxpk= 20, iat= 978, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 164, 165, 166, 168, 169, 170, &end # # 11 LEU HG 11 LEU MDX 3.50 (# 1768:20 Unique 2.38, 2.66 A) &rst ixpk= 1768, nxpk= 20, iat= 162, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 164, 165, 166, 168, 169, 170, &end # # 50 VAL HB 11 LEU MDX 4.50 (# 1769:20 Unique 2.78, 4.95 A) &rst ixpk= 1769, nxpk= 20, iat= 805, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 164, 165, 166, 168, 169, 170, &end # # 11 LEU HB- 11 LEU MDX 4.50 (# 1770:20 Unique 2.30, 3.33 A) &rst ixpk= 1770, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 159, 160, igr2= 164, 165, 166, 168, 169, 170, &end # # 50 VAL MGX 11 LEU MDX 4.50 (# 1772:20 Unique 3.39, 6.65 A) &rst ixpk= 1772, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68, igr1= 807, 808, 809, 811, 812, 813, igr2= 164, 165, 166, 168, 169, 170, &end # # 50 VAL MGY 11 LEU MDX 4.50 (# 1773:20 Unique 3.39, 6.65 A) &rst ixpk= 1773, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68, igr1= 807, 808, 809, 811, 812, 813, igr2= 164, 165, 166, 168, 169, 170, &end # # 0 AMB 20-2:1774 56 LEU MDX 4.50 (# 1774:20 Single Ambig) &rst ixpk= 1774, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 921, 922, 921, 922, igr2= 904, 905, 906, 908, 909, 910, &end # # 8 ASN HB- 82 LYS HG+ 7.00 (# 1776:20 Unique 6.64, 7.75 A) &rst ixpk= 1776, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32, igr1= 109, 110, igr2=1305,1306, &end # # 0 AMB 20-2:1777 0 AMB 20-1:1777 2.80 (# 1777:20 Double Ambig) &rst ixpk= 1777, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59, igr1=1217,1218,1217,1218,1226,1227, igr2=1220,1221,1220,1221,1220,1221, &end # # 50 VAL MGY 13 LEU MDX 4.50 (# 1781:20 Unique 2.23, 4.91 A) &rst ixpk= 1781, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68, igr1= 807, 808, 809, 811, 812, 813, igr2= 203, 204, 205, 207, 208, 209, &end # # 50 VAL MGY 13 LEU MDY 3.50 (# 1782:20 Unique 2.23, 4.91 A) &rst ixpk= 1782, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 807, 808, 809, 811, 812, 813, igr2= 203, 204, 205, 207, 208, 209, &end # # 48 ALA MB 13 LEU MDX 4.50 (# 1783:20 Unique 2.94, 5.54 A) &rst ixpk= 1783, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 775, 776, 777, igr2= 203, 204, 205, 207, 208, 209, &end # # 0 AMB 20-2:1784 13 LEU MDX 2.80 (# 1784:20 Single Ambig) &rst ixpk= 1784, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1= 198, 199, 159, 160, igr2= 203, 204, 205, 207, 208, 209, &end # # 48 ALA MB 13 LEU MDY 3.50 (# 1785:20 Unique 2.94, 5.54 A) &rst ixpk= 1785, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 775, 776, 777, igr2= 203, 204, 205, 207, 208, 209, &end # # 0 AMB 20-2:1786 13 LEU MDY 3.50 (# 1786:20 Single Ambig) &rst ixpk= 1786, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1= 198, 199, 159, 160, igr2= 203, 204, 205, 207, 208, 209, &end # # 0 AMB 20-2:1787 13 LEU MDY 2.80 (# 1787:20 Single Ambig) &rst ixpk= 1787, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr1= 198, 199, 201, igr2= 203, 204, 205, 207, 208, 209, &end # # 0 AMB 20-2:1788 13 LEU MDX 2.80 (# 1788:20 Single Ambig) &rst ixpk= 1788, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1= 198, 199, 201, 805, igr2= 203, 204, 205, 207, 208, 209, &end # # 25 LEU MDY 13 LEU MDX 4.50 (# 1789:20 Unique 2.33, 5.47 A) &rst ixpk= 1789, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68, igr1= 390, 391, 392, 394, 395, 396, igr2= 203, 204, 205, 207, 208, 209, &end # # 25 LEU MDY 13 LEU MDY 4.50 (# 1790:20 Unique 2.33, 5.47 A) &rst ixpk= 1790, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68, igr1= 390, 391, 392, 394, 395, 396, igr2= 203, 204, 205, 207, 208, 209, &end # # 76 MET ME 13 LEU MDY 3.50 (# 1791:20 Unique 2.92, 5.71 A) &rst ixpk= 1791, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1207,1208,1209, igr2= 203, 204, 205, 207, 208, 209, &end # # 76 MET ME 13 LEU MDX 3.50 (# 1792:20 Unique 2.92, 5.71 A) &rst ixpk= 1792, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1207,1208,1209, igr2= 203, 204, 205, 207, 208, 209, &end # # 76 MET HG+ 13 LEU MDX 3.50 (# 1793:20 Unique 3.02, 4.89 A) &rst ixpk= 1793, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1=1203,1204, igr2= 203, 204, 205, 207, 208, 209, &end # # 48 ALA HN 13 LEU MDX 5.50 (# 1794:20 Unique 5.20, 6.02 A) &rst ixpk= 1794, nxpk= 20, iat= 771, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 203, 204, 205, 207, 208, 209, &end # # 48 ALA HN 13 LEU MDY 5.50 (# 1795:20 Unique 5.20, 6.02 A) &rst ixpk= 1795, nxpk= 20, iat= 771, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 203, 204, 205, 207, 208, 209, &end # # 14 THR HN 13 LEU MDY 5.50 (# 1796:20 Unique 4.35, 5.33 A) &rst ixpk= 1796, nxpk= 20, iat= 213, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 203, 204, 205, 207, 208, 209, &end # # 0 AMB 20-2:1797 40 LEU MDX 3.50 (# 1797:20 Single Ambig) &rst ixpk= 1797, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 320, 725, igr2= 645, 646, 647, 649, 650, 651, &end # # 0 AMB 20-2:1798 25 LEU HG 5.50 (# 1798:20 Single Ambig) &rst ixpk= 1798, nxpk= 20, iat= -1, 388, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 368, 369, 339, 340, &end # # 0 AMB 20-2:1799 25 LEU HG 4.50 (# 1799:20 Single Ambig) &rst ixpk= 1799, nxpk= 20, iat= -1, 388, r1= 1.30, r2= 1.80, r3= 5.88, r4= 6.38, igr1= 368, 369,1207,1208,1209, &end # # 25 LEU MDY 25 LEU HG 3.50 (# 1800:20 Unique 2.36, 2.66 A) &rst ixpk= 1800, nxpk= 20, iat= -1, 388, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 390, 391, 392, 394, 395, 396, &end # # 25 LEU HB- 25 LEU HG 4.50 (# 1801:20 Unique 2.34, 2.70 A) &rst ixpk= 1801, nxpk= 20, iat= -1, 388, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 385, 386, &end # # 20 THR MG2 25 LEU HG 2.80 (# 1802:20 Unique 2.37, 2.83 A) &rst ixpk= 1802, nxpk= 20, iat= -1, 388, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 310, 311, 312, &end # # 0 AMB 20-2:1803 25 LEU HG 3.50 (# 1803:20 Single Ambig) &rst ixpk= 1803, nxpk= 20, iat= -1, 388, r1= 1.30, r2= 1.80, r3= 5.22, r4= 5.72, igr1= 602, 603, 604, 606, 607, 608,1121,1122,1123, 432, 433, &end # # 40 LEU MDY 25 LEU HG 3.50 (# 1804:20 Unique 2.79, 5.16 A) &rst ixpk= 1804, nxpk= 20, iat= -1, 388, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 645, 646, 647, 649, 650, 651, &end # # 50 VAL MGX 25 LEU HG 5.50 (# 1805:20 Unique 5.78, 7.56 A) &rst ixpk= 1805, nxpk= 20, iat= -1, 388, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 807, 808, 809, 811, 812, 813, &end # # 16 LEU HB+ 16 LEU HG 3.50 (# 1806:20 Unique 2.44, 2.75 A) &rst ixpk= 1806, nxpk= 20, iat= -1, 248, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 245, 246, &end # # 16 LEU HB- 16 LEU HG 3.50 (# 1807:20 Unique 2.44, 2.75 A) &rst ixpk= 1807, nxpk= 20, iat= -1, 248, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 245, 246, &end # # 13 LEU HB- 16 LEU HG 4.50 (# 1808:20 Unique 3.41, 4.24 A) &rst ixpk= 1808, nxpk= 20, iat= -1, 248, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 198, 199, &end # # 0 AMB 20-2:1809 16 LEU HG 4.50 (# 1809:20 Single Ambig) &rst ixpk= 1809, nxpk= 20, iat= -1, 248, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 775, 776, 777, 310, 311, 312, &end # # 70 ILE MD1 16 LEU HG 4.50 (# 1810:20 Unique 4.83, 4.96 A) &rst ixpk= 1810, nxpk= 20, iat= -1, 248, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1121,1122,1123, &end # # 16 LEU MDX 16 LEU HG 2.80 (# 1811:20 Unique 2.38, 2.65 A) &rst ixpk= 1811, nxpk= 20, iat= -1, 248, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 250, 251, 252, 254, 255, 256, &end # # 0 AMB 20-2:1812 0 AMB 20-1:1812 2.80 (# 1812:20 Double Ambig) &rst ixpk= 1812, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.60, r4= 6.10, igr1=1308,1309,1308,1309,1226,1227,1226,1227, igr2=1305,1306,1305,1306,1220,1221,1220,1221, &end # # 0 AMB 20-2:1813 0 AMB 20-1:1813 2.80 (# 1813:20 Double Ambig) &rst ixpk= 1813, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.81, r4= 6.31, igr1=1308,1309,1308,1309,1330,1331,1330,1331,1330,1331, igr2=1305,1306,1327,1328,1327,1328,1327,1328, &end # # 76 MET ME 65 LEU MDX 4.50 (# 1814:20 Unique 3.06, 5.76 A) &rst ixpk= 1814, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1=1207,1208,1209, igr2=1032,1033,1034,1036,1037,1038, &end # # 0 AMB 20-2:1815 65 LEU MDX 4.50 (# 1815:20 Single Ambig) &rst ixpk= 1815, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 432, 433, 485, 486, igr2=1032,1033,1034,1036,1037,1038, &end # # 64 ALA MB 65 LEU MDX 4.50 (# 1816:20 Unique 3.70, 5.41 A) &rst ixpk= 1816, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1=1017,1018,1019, igr2=1032,1033,1034,1036,1037,1038, &end # # 0 AMB 20-2:1817 65 LEU MDX 2.80 (# 1817:20 Single Ambig) &rst ixpk= 1817, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1=1027,1028,1027,1028, igr2=1032,1033,1034,1036,1037,1038, &end # # 65 LEU HG 65 LEU MDX 3.50 (# 1818:20 Unique 2.44, 2.67 A) &rst ixpk= 1818, nxpk= 20, iat=1030, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2=1032,1033,1034,1036,1037,1038, &end # # 28 LEU HB+ 65 LEU MDX 3.50 (# 1819:20 Unique 2.59, 4.60 A) &rst ixpk= 1819, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 432, 433, igr2=1032,1033,1034,1036,1037,1038, &end # # 61 ALA MB 65 LEU MDX 4.50 (# 1820:20 Unique 3.36, 6.57 A) &rst ixpk= 1820, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 970, 971, 972, igr2=1032,1033,1034,1036,1037,1038, &end # # 28 LEU MDY 65 LEU MDX 3.50 (# 1821:20 Unique 3.36, 5.66 A) &rst ixpk= 1821, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 437, 438, 439, 441, 442, 443, igr2=1032,1033,1034,1036,1037,1038, &end # # 61 ALA HA 65 LEU MDX 5.50 (# 1823:20 Unique 4.36, 5.79 A) &rst ixpk= 1823, nxpk= 20, iat= 968, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2=1032,1033,1034,1036,1037,1038, &end # # 21 ASN HB+ 40 LEU MDX 5.50 (# 1824:20 Unique 3.56, 6.37 A) &rst ixpk= 1824, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 322, 323, igr2= 645, 646, 647, 649, 650, 651, &end # # 0 AMB 20-2:1825 40 LEU MDX 3.50 (# 1825:20 Single Ambig) &rst ixpk= 1825, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1= 339, 340, 339, 340, igr2= 645, 646, 647, 649, 650, 651, &end # # 22 GLU HB- 40 LEU MDX 3.50 (# 1826:20 Unique 2.63, 4.85 A) &rst ixpk= 1826, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 336, 337, igr2= 645, 646, 647, 649, 650, 651, &end # # 22 GLU HB+ 40 LEU MDX 4.50 (# 1827:20 Unique 2.63, 4.85 A) &rst ixpk= 1827, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 336, 337, igr2= 645, 646, 647, 649, 650, 651, &end # # 40 LEU HB+ 40 LEU MDX 2.80 (# 1828:20 Unique 2.30, 3.34 A) &rst ixpk= 1828, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 640, 641, igr2= 645, 646, 647, 649, 650, 651, &end # # 40 LEU HB- 40 LEU MDX 2.80 (# 1829:20 Unique 2.30, 3.34 A) &rst ixpk= 1829, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 640, 641, igr2= 645, 646, 647, 649, 650, 651, &end # # 40 LEU HG 40 LEU MDX 2.80 (# 1830:20 Unique 2.38, 2.66 A) &rst ixpk= 1830, nxpk= 20, iat= 643, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 645, 646, 647, 649, 650, 651, &end # # 40 LEU HN 40 LEU HA 4.50 (# 1836:20 Unique 2.91, 2.96 A) &rst ixpk= 1836, nxpk= 20, iat= 636, 638, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 40 LEU HB- 40 LEU HA 4.50 (# 1837:20 Unique 2.39, 2.76 A) &rst ixpk= 1837, nxpk= 20, iat= -1, 638, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 640, 641, &end # # 40 LEU HB+ 40 LEU HA 3.50 (# 1838:20 Unique 2.39, 2.76 A) &rst ixpk= 1838, nxpk= 20, iat= -1, 638, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 640, 641, &end # # 5 GLN HN 5 GLN HA 4.50 (# 1839:20 Unique 2.83, 2.92 A) &rst ixpk= 1839, nxpk= 20, iat= 60, 62, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 5 GLN HG+ 5 GLN HA 4.50 (# 1840:20 Unique 2.38, 3.42 A) &rst ixpk= 1840, nxpk= 20, iat= -1, 62, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 67, 68, &end # # 5 GLN HG- 5 GLN HA 4.50 (# 1841:20 Unique 2.38, 3.42 A) &rst ixpk= 1841, nxpk= 20, iat= -1, 62, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 67, 68, &end # # 5 GLN HB+ 5 GLN HA 3.50 (# 1842:20 Unique 2.54, 2.82 A) &rst ixpk= 1842, nxpk= 20, iat= -1, 62, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 64, 65, &end # # 5 GLN HB- 5 GLN HA 3.50 (# 1843:20 Unique 2.54, 2.82 A) &rst ixpk= 1843, nxpk= 20, iat= -1, 62, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 64, 65, &end # # 48 ALA MB 48 ALA HA 2.80 (# 1844:20 Unique 2.45, 2.68 A) &rst ixpk= 1844, nxpk= 20, iat= -1, 773, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 775, 776, 777, &end # # 0 AMB 20-2:1845 0 AMB 20-1:1845 3.50 (# 1845:20 Double Ambig) &rst ixpk= 1845, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1= 250, 251, 252, 254, 255, 256, 645, 646, 647, 649, 650, 651, igr2= 243, 773, &end # # 40 LEU HA 48 ALA HA 3.50 (# 1846:20 Unique 2.29, 2.54 A) &rst ixpk= 1846, nxpk= 20, iat= 638, 773, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 41 VAL HN 48 ALA HA 4.50 (# 1847:20 Unique 2.50, 3.28 A) &rst ixpk= 1847, nxpk= 20, iat= 655, 773, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 17 PRO HD+ 16 LEU HA 4.50 (# 1849:20 Unique 2.33, 2.48 A) &rst ixpk= 1849, nxpk= 20, iat= -1, 243, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 261, 262, &end # # 0 AMB 20-2:1850 81 ALA HA 4.50 (# 1850:20 Single Ambig) &rst ixpk= 1850, nxpk= 20, iat= -1,1290, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 791, 795, 114, 115, &end # # 0 AMB 20-2:1852 81 ALA HA 4.50 (# 1852:20 Single Ambig) &rst ixpk= 1852, nxpk= 20, iat= -1,1290, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1308,1309,1308,1309, &end # # 0 AMB 20-2:1853 81 ALA HA 2.80 (# 1853:20 Single Ambig) &rst ixpk= 1853, nxpk= 20, iat= -1,1290, r1= 1.30, r2= 1.80, r3= 3.66, r4= 4.16, igr1=1292,1293,1294,1305,1306, &end # # 29 PHE HB+ 50 VAL MGY 4.50 (# 1854:20 Unique 3.17, 4.92 A) &rst ixpk= 1854, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 451, 452, igr2= 807, 808, 809, 811, 812, 813, &end # # 11 LEU HB+ 50 VAL MGY 4.50 (# 1855:20 Unique 3.60, 5.05 A) &rst ixpk= 1855, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 159, 160, igr2= 807, 808, 809, 811, 812, 813, &end # # 50 VAL HB 50 VAL MGY 2.80 (# 1856:20 Unique 2.42, 2.66 A) &rst ixpk= 1856, nxpk= 20, iat= 805, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 807, 808, 809, 811, 812, 813, &end # # 38 VAL MGX 50 VAL MGY 4.50 (# 1857:20 Unique 2.24, 5.02 A) &rst ixpk= 1857, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68, igr1= 602, 603, 604, 606, 607, 608, igr2= 807, 808, 809, 811, 812, 813, &end # # 38 VAL MGY 50 VAL MGY 3.50 (# 1858:20 Unique 2.24, 5.02 A) &rst ixpk= 1858, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 602, 603, 604, 606, 607, 608, igr2= 807, 808, 809, 811, 812, 813, &end # # 25 LEU MDX 50 VAL MGY 2.80 (# 1860:20 Unique 3.26, 6.69 A) &rst ixpk= 1860, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59, igr1= 390, 391, 392, 394, 395, 396, igr2= 807, 808, 809, 811, 812, 813, &end # # 76 MET HB- 0 AMB 20-1:1862 4.50 (# 1862:20 Single Ambig) &rst ixpk= 1862, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1=1200,1201, igr2= 437, 438, 439, 441, 442, 443,1032,1033,1034,1036, 1037,1038, &end # # 0 AMB 20-2:1863 0 AMB 20-1:1863 2.80 (# 1863:20 Double Ambig) &rst ixpk= 1863, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.71, r4= 6.21, igr1=1207,1208,1209, 422, 423, 424, igr2= 437, 438, 439, 441, 442, 443,1032,1033,1034,1036, 1037,1038, &end # # 28 LEU HB- 0 AMB 20-1:1864 3.50 (# 1864:20 Single Ambig) &rst ixpk= 1864, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1= 432, 433, igr2= 437, 438, 439, 441, 442, 443,1032,1033,1034,1036, 1037,1038, &end # # 0 AMB 20-2:1865 0 AMB 20-1:1865 2.80 (# 1865:20 Double Ambig) &rst ixpk= 1865, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.34, r4= 5.84, igr1= 435,1017,1018,1019, igr2= 437, 438, 439, 441, 442, 443,1032,1033,1034,1036, 1037,1038, &end # # 0 AMB 20-2:1866 0 AMB 20-1:1866 2.80 (# 1866:20 Double Ambig) &rst ixpk= 1866, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.34, r4= 5.84, igr1= 432, 433, 432, 433, igr2= 437, 438, 439, 441, 442, 443,1032,1033,1034,1036, 1037,1038, &end # # 0 AMB 20-2:1867 65 LEU MDY 2.80 (# 1867:20 Single Ambig) &rst ixpk= 1867, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1=1027,1028,1027,1028, igr2=1032,1033,1034,1036,1037,1038, &end # # 65 LEU HG 65 LEU MDY 3.50 (# 1868:20 Unique 2.44, 2.67 A) &rst ixpk= 1868, nxpk= 20, iat=1030, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2=1032,1033,1034,1036,1037,1038, &end # # 25 LEU MDX 28 LEU MDX 3.50 (# 1869:20 Unique 2.42, 6.86 A) &rst ixpk= 1869, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 390, 391, 392, 394, 395, 396, igr2= 437, 438, 439, 441, 442, 443, &end # # 0 AMB 20-2:1871 28 LEU MDX 4.50 (# 1871:20 Single Ambig) &rst ixpk= 1871, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 418, 419, 418, 419, igr2= 437, 438, 439, 441, 442, 443, &end # # 0 AMB 20-2:1873 28 LEU MDX 5.50 (# 1873:20 Single Ambig) &rst ixpk= 1873, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.34, r4= 9.84, igr1= 418, 419, 418, 419, igr2= 437, 438, 439, 441, 442, 443, &end # # 68 PHE HB+ 65 LEU MDY 4.50 (# 1874:20 Unique 2.92, 4.77 A) &rst ixpk= 1874, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1=1070,1071, igr2=1032,1033,1034,1036,1037,1038, &end # # 68 PHE HB- 65 LEU MDY 4.50 (# 1875:20 Unique 2.92, 4.77 A) &rst ixpk= 1875, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1=1070,1071, igr2=1032,1033,1034,1036,1037,1038, &end # # 0 AMB 20-2:1877 40 LEU MDY 3.50 (# 1877:20 Single Ambig) &rst ixpk= 1877, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1= 339, 340, 339, 340, igr2= 645, 646, 647, 649, 650, 651, &end # # 22 GLU HB- 40 LEU MDY 3.50 (# 1878:20 Unique 2.63, 4.85 A) &rst ixpk= 1878, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 336, 337, igr2= 645, 646, 647, 649, 650, 651, &end # # 40 LEU HB+ 40 LEU MDY 2.80 (# 1879:20 Unique 2.30, 3.34 A) &rst ixpk= 1879, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 640, 641, igr2= 645, 646, 647, 649, 650, 651, &end # # 40 LEU HG 40 LEU MDY 2.80 (# 1880:20 Unique 2.38, 2.66 A) &rst ixpk= 1880, nxpk= 20, iat= 643, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 645, 646, 647, 649, 650, 651, &end # # 0 AMB 20-2:1881 40 LEU MDY 2.80 (# 1881:20 Single Ambig) &rst ixpk= 1881, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59, igr1= 775, 776, 777, 310, 311, 312, igr2= 645, 646, 647, 649, 650, 651, &end # # 0 AMB 20-2:1882 25 LEU MDX 2.80 (# 1882:20 Single Ambig) &rst ixpk= 1882, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1=1207,1208,1209, 368, 369, igr2= 390, 391, 392, 394, 395, 396, &end # # 25 LEU HB- 25 LEU MDX 3.50 (# 1884:20 Unique 2.37, 3.35 A) &rst ixpk= 1884, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 385, 386, igr2= 390, 391, 392, 394, 395, 396, &end # # 0 AMB 20-2:1885 25 LEU MDX 2.80 (# 1885:20 Single Ambig) &rst ixpk= 1885, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59, igr1= 310, 311, 312, 775, 776, 777, igr2= 390, 391, 392, 394, 395, 396, &end # # 24 MET HB+ 25 LEU MDX 4.50 (# 1887:20 Unique 3.10, 5.42 A) &rst ixpk= 1887, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 368, 369, igr2= 390, 391, 392, 394, 395, 396, &end # # 22 GLU HA 25 LEU MDX 4.50 (# 1888:20 Unique 3.52, 5.52 A) &rst ixpk= 1888, nxpk= 20, iat= 334, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 390, 391, 392, 394, 395, 396, &end # # 0 AMB 20-2:1891 25 LEU MDX 2.80 (# 1891:20 Single Ambig) &rst ixpk= 1891, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.63, r4= 6.13, igr1= 602, 603, 604, 606, 607, 608,1121,1122,1123, 432, 433, igr2= 390, 391, 392, 394, 395, 396, &end # # 25 LEU HG 25 LEU MDX 2.80 (# 1892:20 Unique 2.36, 2.66 A) &rst ixpk= 1892, nxpk= 20, iat= 388, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 390, 391, 392, 394, 395, 396, &end # # 47 ILE HB 14 THR MG2 4.50 (# 1893:20 Unique 2.39, 3.67 A) &rst ixpk= 1893, nxpk= 20, iat= 756, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 219, 220, 221, &end # # 0 AMB 20-2:1894 14 THR MG2 4.50 (# 1894:20 Single Ambig) &rst ixpk= 1894, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1=1226,1227,1223,1224,1223,1224, igr2= 219, 220, 221, &end # # 0 AMB 20-2:1895 14 THR MG2 4.50 (# 1895:20 Single Ambig) &rst ixpk= 1895, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.79, r4= 8.29, igr1=1220,1221,1220,1221, 198, 199,1260,1261,1262, igr2= 219, 220, 221, &end # # 0 AMB 20-2:1896 14 THR MG2 4.50 (# 1896:20 Single Ambig) &rst ixpk= 1896, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1=1226,1227,1217,1218, igr2= 219, 220, 221, &end # # 0 AMB 20-2:1898 0 AMB 20-1:1898 4.50 (# 1898:20 Double Ambig) &rst ixpk= 1898, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.58, r4= 9.08, igr1= 672, 673, 672, 673, igr2= 661, 662, 663, 665, 666, 667, 661, 662, 663, 665, 666, 667, &end # # 42 PRO HD- 0 AMB 20-1:1899 4.50 (# 1899:20 Single Ambig) &rst ixpk= 1899, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 672, 673, igr2= 661, 662, 663, 665, 666, 667, 661, 662, 663, 665, 666, 667, &end # # 41 VAL HB 0 AMB 20-1:1900 2.80 (# 1900:20 Single Ambig) &rst ixpk= 1900, nxpk= 20, iat= 659, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr2= 661, 662, 663, 665, 666, 667, 661, 662, 663, 665, 666, 667, &end # # 0 AMB 20-2:1901 0 AMB 20-1:1901 3.50 (# 1901:20 Double Ambig) &rst ixpk= 1901, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1= 678, 679, 640, 641, 640, 641, igr2= 661, 662, 663, 665, 666, 667, 661, 662, 663, 665, 666, 667, &end # # 0 AMB 20-2:1902 0 AMB 20-1:1902 3.50 (# 1902:20 Double Ambig) &rst ixpk= 1902, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1= 706, 707, 706, 707, 706, 707, igr2= 661, 662, 663, 665, 666, 667, 661, 662, 663, 665, 666, 667, &end # # 44 ARG HB- 0 AMB 20-1:1903 3.50 (# 1903:20 Single Ambig) &rst ixpk= 1903, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1= 703, 704, igr2= 661, 662, 663, 665, 666, 667, 661, 662, 663, 665, 666, 667, &end # # 12 PHE HD 79 THR MG2 5.50 (# 1904:20 Unique 3.11, 6.56 A) &rst ixpk= 1904, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 182, 190, igr2=1260,1261,1262, &end # # 0 AMB 20-2:1906 79 THR MG2 4.50 (# 1906:20 Single Ambig) &rst ixpk= 1906, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 178, 179, 67, 68, igr2=1260,1261,1262, &end # # 2 GLN HG+ 79 THR MG2 3.50 (# 1907:20 Unique 2.30, 4.79 A) &rst ixpk= 1907, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 21, 22, igr2=1260,1261,1262, &end # # 0 AMB 20-2:1908 79 THR MG2 4.50 (# 1908:20 Single Ambig) &rst ixpk= 1908, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1=1223,1224,1223,1224,1308,1309,1308,1309, igr2=1260,1261,1262, &end # # 0 AMB 20-2:1909 61 ALA MB 5.50 (# 1909:20 Single Ambig) &rst ixpk= 1909, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40, igr1=1017,1018,1019, 960, 961, 962, igr2= 970, 971, 972, &end # # 0 AMB 20-2:1911 47 ILE MG2 2.80 (# 1911:20 Single Ambig) &rst ixpk= 1911, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 756, 703, 704, igr2= 758, 759, 760, &end # # 14 THR MG2 47 ILE MG2 2.80 (# 1912:20 Unique 2.21, 4.12 A) &rst ixpk= 1912, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 219, 220, 221, igr2= 758, 759, 760, &end # # 47 ILE HG1- 47 ILE MG2 3.50 (# 1913:20 Unique 2.31, 3.44 A) &rst ixpk= 1913, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 762, 763, igr2= 758, 759, 760, &end # # 38 VAL MGX 25 LEU HB- 4.50 (# 1917:20 Unique 2.10, 3.51 A) &rst ixpk= 1917, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 602, 603, 604, 606, 607, 608, igr2= 385, 386, &end # # 38 VAL MGY 25 LEU HB- 4.50 (# 1918:20 Unique 2.10, 3.51 A) &rst ixpk= 1918, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 602, 603, 604, 606, 607, 608, igr2= 385, 386, &end # # 25 LEU MDX 25 LEU HB- 2.80 (# 1919:20 Unique 2.37, 3.35 A) &rst ixpk= 1919, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 390, 391, 392, 394, 395, 396, igr2= 385, 386, &end # # 25 LEU HA 25 LEU HB- 4.50 (# 1921:20 Unique 2.43, 2.75 A) &rst ixpk= 1921, nxpk= 20, iat= 383, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 385, 386, &end # # 0 AMB 20-2:1922 25 LEU HB- 4.50 (# 1922:20 Single Ambig) &rst ixpk= 1922, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 381, 457, 461, igr2= 385, 386, &end # # 25 LEU HA 25 LEU HB+ 4.50 (# 1923:20 Unique 2.43, 2.75 A) &rst ixpk= 1923, nxpk= 20, iat= 383, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 385, 386, &end # # 38 VAL MGX 25 LEU HB+ 4.50 (# 1925:20 Unique 2.10, 3.51 A) &rst ixpk= 1925, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 602, 603, 604, 606, 607, 608, igr2= 385, 386, &end # # 38 VAL MGY 25 LEU HB+ 4.50 (# 1926:20 Unique 2.10, 3.51 A) &rst ixpk= 1926, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 602, 603, 604, 606, 607, 608, igr2= 385, 386, &end # # 25 LEU MDX 25 LEU HB+ 4.50 (# 1927:20 Unique 2.37, 3.35 A) &rst ixpk= 1927, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 390, 391, 392, 394, 395, 396, igr2= 385, 386, &end # # 25 LEU HG 25 LEU HB+ 5.50 (# 1928:20 Unique 2.34, 2.70 A) &rst ixpk= 1928, nxpk= 20, iat= 388, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 385, 386, &end # # 39 ARG HG+ 39 ARG HD- 3.50 (# 1929:20 Unique 2.22, 2.71 A) &rst ixpk= 1929, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 619, 620, igr2= 622, 623, &end # # 39 ARG HG- 39 ARG HD- 4.50 (# 1930:20 Unique 2.22, 2.71 A) &rst ixpk= 1930, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 619, 620, igr2= 622, 623, &end # # 39 ARG HG- 39 ARG HD+ 4.50 (# 1931:20 Unique 2.22, 2.71 A) &rst ixpk= 1931, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 619, 620, igr2= 622, 623, &end # # 44 ARG HB- 44 ARG HD- 5.50 (# 1932:20 Unique 2.47, 3.45 A) &rst ixpk= 1932, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 703, 704, igr2= 709, 710, &end # # 44 ARG HB+ 44 ARG HD- 4.50 (# 1933:20 Unique 2.47, 3.45 A) &rst ixpk= 1933, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 703, 704, igr2= 709, 710, &end # # 44 ARG HB- 44 ARG HD+ 5.50 (# 1934:20 Unique 2.47, 3.45 A) &rst ixpk= 1934, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 703, 704, igr2= 709, 710, &end # # 44 ARG HB+ 44 ARG HD+ 4.50 (# 1935:20 Unique 2.47, 3.45 A) &rst ixpk= 1935, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 703, 704, igr2= 709, 710, &end # # 47 ILE MD1 44 ARG HD- 5.50 (# 1936:20 Unique 2.38, 4.74 A) &rst ixpk= 1936, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 765, 766, 767, igr2= 709, 710, &end # # 47 ILE MD1 44 ARG HD+ 5.50 (# 1937:20 Unique 2.38, 4.74 A) &rst ixpk= 1937, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 765, 766, 767, igr2= 709, 710, &end # # 44 ARG HD- 47 ILE MD1 4.50 (# 1941:20 Unique 2.38, 4.74 A) &rst ixpk= 1941, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 709, 710, igr2= 765, 766, 767, &end # # 44 ARG HD+ 47 ILE MD1 5.50 (# 1942:20 Unique 2.38, 4.74 A) &rst ixpk= 1942, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 709, 710, igr2= 765, 766, 767, &end # # 0 AMB 20-2:1943 10 ILE MD1 3.50 (# 1943:20 Single Ambig) &rst ixpk= 1943, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 126, 127, 126, 127, igr2= 149, 150, 151, &end # # 51 GLU HG+ 10 ILE MD1 3.50 (# 1944:20 Unique 2.30, 5.12 A) &rst ixpk= 1944, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 824, 825, igr2= 149, 150, 151, &end # # 51 GLU HG- 10 ILE MD1 4.50 (# 1945:20 Unique 2.30, 5.12 A) &rst ixpk= 1945, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 824, 825, igr2= 149, 150, 151, &end # # 0 AMB 20-2:1946 10 ILE MD1 3.50 (# 1946:20 Single Ambig) &rst ixpk= 1946, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1=1327,1328,1327,1328, igr2= 149, 150, 151, &end # # 10 ILE MG2 10 ILE MD1 2.80 (# 1947:20 Unique 2.22, 3.67 A) &rst ixpk= 1947, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 142, 143, 144, igr2= 149, 150, 151, &end # # 0 AMB 20-2:1949 10 ILE MD1 2.80 (# 1949:20 Single Ambig) &rst ixpk= 1949, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, igr1=1324,1325,1324,1325, 140, igr2= 149, 150, 151, &end # # 0 AMB 20-2:1950 10 ILE MD1 2.80 (# 1950:20 Single Ambig) &rst ixpk= 1950, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1=1330,1331,1330,1331, igr2= 149, 150, 151, &end # # 66 GLN HE2- 62 LYS HE+ 5.50 (# 1955:20 Unique 2.22, 3.62 A) &rst ixpk= 1955, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1054,1055, igr2= 989, 990, &end # # 66 GLN HE2- 62 LYS HE- 5.50 (# 1956:20 Unique 2.22, 3.62 A) &rst ixpk= 1956, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1054,1055, igr2= 989, 990, &end # # 66 GLN HE2+ 62 LYS HE- 4.50 (# 1957:20 Unique 2.22, 3.62 A) &rst ixpk= 1957, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1054,1055, igr2= 989, 990, &end # # 79 THR MG2 62 LYS HE+ 5.50 (# 1960:20 Unique 4.20, 6.69 A) &rst ixpk= 1960, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1260,1261,1262, igr2= 989, 990, &end # # 79 THR MG2 62 LYS HE- 5.50 (# 1961:20 Unique 4.20, 6.69 A) &rst ixpk= 1961, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1260,1261,1262, igr2= 989, 990, &end # # 0 AMB 20-2:1962 62 LYS HE- 5.50 (# 1962:20 Single Ambig) &rst ixpk= 1962, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1= 983, 984, 983, 984, igr2= 989, 990, &end # # 0 AMB 20-2:1963 0 AMB 20-1:1963 5.50 (# 1963:20 Double Ambig) &rst ixpk= 1963, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.73, r4= 9.23, igr1= 983, 984, 983, 984, igr2= 989, 990, 989, 990, &end # # 4 GLU HN 3 THR HB 4.50 (# 1966:20 Unique 2.02, 3.45 A) &rst ixpk= 1966, nxpk= 20, iat= 45, 35, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 29 PHE HN 29 PHE HB- 4.50 (# 1968:20 Unique 2.35, 3.00 A) &rst ixpk= 1968, nxpk= 20, iat= 447, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 451, 452, &end # # 35 PHE HZ 29 PHE HB- 4.50 (# 1969:20 Unique 3.74, 4.43 A) &rst ixpk= 1969, nxpk= 20, iat= 551, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 451, 452, &end # # 29 PHE HD 29 PHE HB- 4.50 (# 1970:20 Unique 2.31, 3.08 A) &rst ixpk= 1970, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 455, 463, igr2= 451, 452, &end # # 25 LEU HA 28 LEU HB- 5.50 (# 1971:20 Unique 2.33, 3.26 A) &rst ixpk= 1971, nxpk= 20, iat= 383, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 432, 433, &end # # 76 MET ME 28 LEU HB- 4.50 (# 1972:20 Unique 3.52, 4.70 A) &rst ixpk= 1972, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1207,1208,1209, igr2= 432, 433, &end # # 12 PHE HN 49 PHE HB- 7.00 (# 1973:20 Unique 5.76, 6.71 A) &rst ixpk= 1973, nxpk= 20, iat= 174, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr2= 785, 786, &end # # 65 LEU MDY 0 AMB 20-1:1975 4.50 (# 1975:20 Single Ambig) &rst ixpk= 1975, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1=1032,1033,1034,1036,1037,1038, igr2=1027,1028,1027,1028, &end # # 68 PHE HA 68 PHE HB- 4.50 (# 1982:20 Unique 2.42, 2.74 A) &rst ixpk= 1982, nxpk= 20, iat=1068, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1070,1071, &end # # 76 MET ME 68 PHE HB- 4.50 (# 1983:20 Unique 3.06, 4.98 A) &rst ixpk= 1983, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1207,1208,1209, igr2=1070,1071, &end # # 0 AMB 20-2:1986 0 AMB 20-1:1986 4.50 (# 1986:20 Double Ambig) &rst ixpk= 1986, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 519, 520, 469, igr2= 502, 503, 543, 544, &end # # 32 PHE HN 0 AMB 20-1:1989 4.50 (# 1989:20 Single Ambig) &rst ixpk= 1989, nxpk= 20, iat= 498, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2= 502, 503, 543, 544, &end # # 32 PHE HA 32 PHE HB- 5.50 (# 1991:20 Unique 2.36, 2.70 A) &rst ixpk= 1991, nxpk= 20, iat= 500, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 502, 503, &end # # 30 ASN HA 35 PHE HB- 5.50 (# 1993:20 Unique 2.70, 4.04 A) &rst ixpk= 1993, nxpk= 20, iat= 469, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 543, 544, &end # # 20 THR HA 20 THR HB 3.50 (# 1995:20 Unique 3.04, 3.05 A) &rst ixpk= 1995, nxpk= 20, iat= 306, 308, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:1996 20 THR HB 5.50 (# 1996:20 Single Ambig) &rst ixpk= 1996, nxpk= 20, iat= -1, 308, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 368, 369, 281, 282, 281, 282,1207,1208,1209, &end # # 15 ASN HN 15 ASN HB+ 4.50 (# 1997:20 Unique 3.01, 3.36 A) &rst ixpk= 1997, nxpk= 20, iat= 227, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 231, 232, &end # # 76 MET HA 15 ASN HB+ 4.50 (# 1998:20 Unique 3.63, 4.58 A) &rst ixpk= 1998, nxpk= 20, iat=1198, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 231, 232, &end # # 0 AMB 20-2:1999 15 ASN HB- 5.50 (# 1999:20 Single Ambig) &rst ixpk= 1999, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1=1220,1221,1220,1221, igr2= 231, 232, &end # # 0 AMB 20-2:2001 70 ILE HB 5.50 (# 2001:20 Single Ambig) &rst ixpk= 2001, nxpk= 20, iat= -1,1112, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1=1131,1188,1129, &end # # 76 MET ME 70 ILE HB 4.50 (# 2003:20 Unique 4.96, 5.64 A) &rst ixpk= 2003, nxpk= 20, iat= -1,1112, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1207,1208,1209, &end # # 70 ILE HG1+ 70 ILE HB 4.50 (# 2004:20 Unique 2.55, 2.80 A) &rst ixpk= 2004, nxpk= 20, iat= -1,1112, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1118,1119, &end # # 0 AMB 20-2:2005 10 ILE HB 4.50 (# 2005:20 Single Ambig) &rst ixpk= 2005, nxpk= 20, iat= -1, 140, r1= 1.30, r2= 1.80, r3= 6.22, r4= 6.72, igr1=1292,1293,1294,1327,1328,1327,1328, &end # # 53 THR HB 53 THR HA 3.50 (# 2006:20 Unique 3.04, 3.05 A) &rst ixpk= 2006, nxpk= 20, iat= 856, 854, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 36 LYS HD+ 53 THR HA 4.50 (# 2007:20 Unique 2.21, 3.09 A) &rst ixpk= 2007, nxpk= 20, iat= -1, 854, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 569, 570, &end # # 54 THR HN 53 THR HA 4.50 (# 2008:20 Unique 3.61, 3.63 A) &rst ixpk= 2008, nxpk= 20, iat= 866, 854, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 9 GLN HE2+ 53 THR HA 5.50 (# 2009:20 Unique 3.42, 3.63 A) &rst ixpk= 2009, nxpk= 20, iat= -1, 854, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 131, 132, &end # # 0 AMB 20-2:2010 20 THR HA 4.50 (# 2010:20 Single Ambig) &rst ixpk= 2010, nxpk= 20, iat= -1, 306, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 308, 291, &end # # 0 AMB 20-2:2011 72 PRO HA 5.50 (# 2011:20 Single Ambig) &rst ixpk= 2011, nxpk= 20, iat= -1,1151, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1=1088,1129,1131, &end # # 69 LYS HD+ 72 PRO HA 4.50 (# 2012:20 Unique 2.47, 3.64 A) &rst ixpk= 2012, nxpk= 20, iat= -1,1151, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1096,1097, &end # # 0 AMB 20-2:2013 72 PRO HA 4.50 (# 2013:20 Single Ambig) &rst ixpk= 2013, nxpk= 20, iat= -1,1151, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1090,1091,1096,1097,1093,1094, &end # # 69 LYS HB- 72 PRO HA 5.50 (# 2014:20 Unique 2.45, 3.43 A) &rst ixpk= 2014, nxpk= 20, iat= -1,1151, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1090,1091, &end # # 64 ALA HN 63 GLU HG- 4.50 (# 2015:20 Unique 2.81, 4.73 A) &rst ixpk= 2015, nxpk= 20, iat=1013, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1005,1006, &end # # 59 ASN HD2+ 63 GLU HG+ 5.50 (# 2016:20 Unique 3.04, 4.31 A) &rst ixpk= 2016, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 951, 952, igr2=1005,1006, &end # # 59 ASN HD2+ 63 GLU HG- 5.50 (# 2017:20 Unique 3.04, 4.31 A) &rst ixpk= 2017, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 951, 952, igr2=1005,1006, &end # # 7 PRO HD- 6 PRO HA 2.80 (# 2018:20 Unique 2.12, 2.49 A) &rst ixpk= 2018, nxpk= 20, iat= -1, 87, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 92, 93, &end # # 6 PRO HB+ 6 PRO HA 2.80 (# 2019:20 Unique 2.39, 2.71 A) &rst ixpk= 2019, nxpk= 20, iat= -1, 87, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 84, 85, &end # # 6 PRO HG+ 6 PRO HA 4.50 (# 2020:20 Unique 2.74, 3.34 A) &rst ixpk= 2020, nxpk= 20, iat= -1, 87, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 81, 82, &end # # 6 PRO HB- 6 PRO HA 3.50 (# 2021:20 Unique 2.39, 2.71 A) &rst ixpk= 2021, nxpk= 20, iat= -1, 87, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 84, 85, &end # # 7 PRO HG- 6 PRO HA 5.50 (# 2022:20 Unique 4.32, 4.56 A) &rst ixpk= 2022, nxpk= 20, iat= -1, 87, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 95, 96, &end # # 17 PRO HB+ 17 PRO HA 3.50 (# 2023:20 Unique 2.31, 2.54 A) &rst ixpk= 2023, nxpk= 20, iat= -1, 270, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 267, 268, &end # # 11 LEU HN 11 LEU MDX 4.50 (# 2024:20 Unique 2.63, 4.80 A) &rst ixpk= 2024, nxpk= 20, iat= 155, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 164, 165, 166, 168, 169, 170, &end # # 11 LEU HN 11 LEU MDY 5.50 (# 2025:20 Unique 2.63, 4.80 A) &rst ixpk= 2025, nxpk= 20, iat= 155, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 164, 165, 166, 168, 169, 170, &end # # 41 VAL HN 48 ALA MB 5.50 (# 2026:20 Unique 4.02, 5.05 A) &rst ixpk= 2026, nxpk= 20, iat= 655, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 775, 776, 777, &end # # 11 LEU HN 50 VAL MGY 5.50 (# 2027:20 Unique 4.38, 5.47 A) &rst ixpk= 2027, nxpk= 20, iat= 155, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 807, 808, 809, 811, 812, 813, &end # # 55 GLU HN 0 AMB 20-1:2028 4.50 (# 2028:20 Single Ambig) &rst ixpk= 2028, nxpk= 20, iat= 880, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2= 884, 885, 884, 885, &end # # 78 ILE HN 78 ILE HB 5.50 (# 2029:20 Unique 2.58, 2.66 A) &rst ixpk= 2029, nxpk= 20, iat=1235,1239, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 78 ILE HN 0 AMB 20-1:2030 5.50 (# 2030:20 Single Ambig) &rst ixpk= 2030, nxpk= 20, iat=1235, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr2=1223,1224,1223,1224, &end # # 12 PHE HN 81 ALA HA 4.50 (# 2031:20 Unique 3.61, 3.98 A) &rst ixpk= 2031, nxpk= 20, iat= 174,1290, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 9 GLN HN 55 GLU HA 4.50 (# 2032:20 Unique 3.44, 3.50 A) &rst ixpk= 2032, nxpk= 20, iat= 119, 882, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 26 SER HN 27 MET HA 5.50 (# 2033:20 Unique 5.31, 5.39 A) &rst ixpk= 2033, nxpk= 20, iat= 400, 413, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 26 SER HN 24 MET HA 5.50 (# 2034:20 Unique 4.43, 4.53 A) &rst ixpk= 2034, nxpk= 20, iat= 400, 366, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 26 SER HN 22 GLU HA 5.50 (# 2036:20 Unique 3.95, 4.12 A) &rst ixpk= 2036, nxpk= 20, iat= 400, 334, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 44 ARG HE 44 ARG HD- 5.50 (# 2037:20 Unique 2.29, 2.80 A) &rst ixpk= 2037, nxpk= 20, iat= 712, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 709, 710, &end # # 13 LEU HN 13 LEU HA 4.50 (# 2039:20 Unique 2.97, 2.98 A) &rst ixpk= 2039, nxpk= 20, iat= 194, 196, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 81 ALA HN 11 LEU HA 4.50 (# 2040:20 Unique 2.15, 2.47 A) &rst ixpk= 2040, nxpk= 20, iat=1288, 157, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 20-2:2042 0 AMB 20-1:2042 4.50 (# 2042:20 Double Ambig) &rst ixpk= 2042, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 712, 817, igr2= 703, 704, 821, 822, 821, 822, &end # # 15 ASN HN 16 LEU HG 4.50 (# 2044:20 Unique 4.02, 4.13 A) &rst ixpk= 2044, nxpk= 20, iat= 227, 248, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 83 LYS HN 0 AMB 20-1:2047 4.50 (# 2047:20 Single Ambig) &rst ixpk= 2047, nxpk= 20, iat=1320, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2=1330,1331,1330,1331, &end # # 82 LYS HN 0 AMB 20-1:2048 4.50 (# 2048:20 Single Ambig) &rst ixpk= 2048, nxpk= 20, iat=1298, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2=1327,1328,1327,1328, &end # # 83 LYS HN 0 AMB 20-1:2049 4.50 (# 2049:20 Single Ambig) &rst ixpk= 2049, nxpk= 20, iat=1320, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2=1327,1328,1327,1328, &end # # 23 MET HN 40 LEU MDX 4.50 (# 2050:20 Unique 4.82, 6.37 A) &rst ixpk= 2050, nxpk= 20, iat= 347, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 645, 646, 647, 649, 650, 651, &end # # 0 AMB 20-2:2051 0 AMB 20-1:2051 5.50 (# 2051:20 Double Ambig) &rst ixpk= 2051, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 213,1059, igr2=1220,1221,1220,1221,1220,1221, &end # # 0 AMB 20-2:2052 0 AMB 20-1:2052 5.50 (# 2052:20 Double Ambig) &rst ixpk= 2052, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 213,1059, igr2=1220,1221,1220,1221,1220,1221, &end # # 5 GLN HN 5 GLN HA 4.50 (# 2054:20 Unique 2.83, 2.92 A) &rst ixpk= 2054, nxpk= 20, iat= 60, 62, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 19 GLU HN 19 GLU HB+ 4.50 (# 2057:20 Unique 2.40, 3.00 A) &rst ixpk= 2057, nxpk= 20, iat= 289, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 293, 294, &end # # 75 ALA HN 75 ALA MB 4.50 (# 2060:20 Unique 2.40, 2.91 A) &rst ixpk= 2060, nxpk= 20, iat=1186, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1190,1191,1192, &end # # 63 GLU HN 64 ALA HA 5.50 (# 2062:20 Unique 5.34, 5.37 A) &rst ixpk= 2062, nxpk= 20, iat= 998,1015, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 16 LEU HN 16 LEU HA 4.50 (# 2064:20 Unique 2.90, 2.94 A) &rst ixpk= 2064, nxpk= 20, iat= 241, 243, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 70 ILE HN 69 LYS HD+ 4.50 (# 2065:20 Unique 4.20, 4.42 A) &rst ixpk= 2065, nxpk= 20, iat=1108, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1096,1097, &end # # 77 LYS HN 13 LEU HG 5.50 (# 2066:20 Unique 4.25, 4.46 A) &rst ixpk= 2066, nxpk= 20, iat=1213, 201, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 20-2:2067 0 AMB 20-1:2067 4.50 (# 2067:20 Double Ambig) &rst ixpk= 2067, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1108,1213, igr2=1096,1097, 201, &end # # 0 AMB 20-2:2068 78 ILE MD1 5.50 (# 2068:20 Single Ambig) &rst ixpk= 2068, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 998,1213, igr2=1248,1249,1250, &end # # 27 MET HN 38 VAL MGX 5.50 (# 2069:20 Unique 5.33, 6.94 A) &rst ixpk= 2069, nxpk= 20, iat= 411, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 602, 603, 604, 606, 607, 608, &end # # 59 ASN HN 56 LEU MDY 7.00 (# 2070:20 Unique 5.12, 6.82 A) &rst ixpk= 2070, nxpk= 20, iat= 942, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr2= 904, 905, 906, 908, 909, 910, &end # # 15 ASN HD2+ 74 HIS HA 4.50 (# 2071:20 Unique 2.61, 3.14 A) &rst ixpk= 2071, nxpk= 20, iat= -1,1171, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 236, 237, &end # # 27 MET HN 24 MET HA 4.50 (# 2072:20 Unique 3.59, 3.67 A) &rst ixpk= 2072, nxpk= 20, iat= 411, 366, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 27 MET HN 23 MET HA 4.50 (# 2073:20 Unique 3.73, 3.83 A) &rst ixpk= 2073, nxpk= 20, iat= 411, 349, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 60 ALA HN 59 ASN HA 3.50 (# 2076:20 Unique 3.56, 3.57 A) &rst ixpk= 2076, nxpk= 20, iat= 956, 944, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 25 LEU HN 24 MET HA 4.50 (# 2078:20 Unique 3.54, 3.55 A) &rst ixpk= 2078, nxpk= 20, iat= 381, 366, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 66 GLN HN 65 LEU HA 4.50 (# 2079:20 Unique 3.35, 3.37 A) &rst ixpk= 2079, nxpk= 20, iat=1042,1025, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 30 ASN HD2- 27 MET HA 4.50 (# 2080:20 Unique 3.23, 4.76 A) &rst ixpk= 2080, nxpk= 20, iat= -1, 413, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 476, 477, &end # # 57 GLN HE2+ 53 THR MG2 4.50 (# 2081:20 Unique 2.63, 3.92 A) &rst ixpk= 2081, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 926, 927, igr2= 858, 859, 860, &end # # 52 PHE HD 11 LEU MDX 4.50 (# 2082:20 Unique 2.66, 6.42 A) &rst ixpk= 2082, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 840, 848, igr2= 164, 165, 166, 168, 169, 170, &end # # 21 ASN HN 40 LEU MDY 5.50 (# 2083:20 Unique 3.62, 5.46 A) &rst ixpk= 2083, nxpk= 20, iat= 318, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 645, 646, 647, 649, 650, 651, &end # # 12 PHE HE 14 THR MG2 4.50 (# 2084:20 Unique 2.71, 4.03 A) &rst ixpk= 2084, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 184, 188, igr2= 219, 220, 221, &end # # 21 ASN HN 20 THR MG2 3.50 (# 2085:20 Unique 2.21, 2.83 A) &rst ixpk= 2085, nxpk= 20, iat= 318, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 310, 311, 312, &end # # 12 PHE HE 48 ALA HA 5.50 (# 2086:20 Unique 4.52, 6.57 A) &rst ixpk= 2086, nxpk= 20, iat= -1, 773, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 184, 188, &end # # 35 PHE HZ 26 SER HB- 4.50 (# 2092:20 Unique 2.64, 3.65 A) &rst ixpk= 2092, nxpk= 20, iat= 551, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 404, 405, &end # # 35 PHE HZ 26 SER HB+ 5.50 (# 2093:20 Unique 2.64, 3.65 A) &rst ixpk= 2093, nxpk= 20, iat= 551, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 404, 405, &end # # 49 PHE HE 12 PHE HA 5.50 (# 2094:20 Unique 3.83, 4.93 A) &rst ixpk= 2094, nxpk= 20, iat= -1, 176, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 791, 795, &end # # 43 ASN HD2- 43 ASN HB+ 4.50 (# 2095:20 Unique 2.19, 3.32 A) &rst ixpk= 2095, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 694, 695, igr2= 689, 690, &end # # 28 LEU HN 27 MET HA 4.50 (# 2096:20 Unique 3.56, 3.60 A) &rst ixpk= 2096, nxpk= 20, iat= 428, 413, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 68 PHE HE 70 ILE HG1+ 4.50 (# 2097:20 Unique 3.14, 5.52 A) &rst ixpk= 2097, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1076,1080, igr2=1118,1119, &end # # 12 PHE HE 49 PHE HB+ 7.00 (# 2099:20 Unique 6.05, 7.95 A) &rst ixpk= 2099, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32, igr1= 184, 188, igr2= 785, 786, &end # # 49 PHE HD 49 PHE HB- 4.50 (# 2100:20 Unique 2.35, 3.08 A) &rst ixpk= 2100, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 789, 797, igr2= 785, 786, &end # # 68 PHE HD 68 PHE HB- 4.50 (# 2101:20 Unique 2.41, 3.08 A) &rst ixpk= 2101, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1074,1082, igr2=1070,1071, &end # # 59 ASN HD2- 0 AMB 20-1:2102 5.50 (# 2102:20 Single Ambig) &rst ixpk= 2102, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1= 951, 952, igr2= 946, 947, 946, 947, &end # # 28 LEU HN 30 ASN HB+ 5.50 (# 2103:20 Unique 4.70, 5.25 A) &rst ixpk= 2103, nxpk= 20, iat= 428, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 471, 472, &end # # 68 PHE HD 68 PHE HB- 4.50 (# 2105:20 Unique 2.41, 3.08 A) &rst ixpk= 2105, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1074,1082, igr2=1070,1071, &end # # 9 GLN HE2- 53 THR HA 5.50 (# 2106:20 Unique 3.42, 3.63 A) &rst ixpk= 2106, nxpk= 20, iat= -1, 854, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 131, 132, &end # # 8 ASN HD2- 8 ASN HB+ 4.50 (# 2108:20 Unique 2.24, 3.20 A) &rst ixpk= 2108, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 114, 115, igr2= 109, 110, &end # # 60 ALA HN 56 LEU MDY 7.00 (# 2109:20 Unique 5.51, 7.15 A) &rst ixpk= 2109, nxpk= 20, iat= 956, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr2= 904, 905, 906, 908, 909, 910, &end # # 68 PHE HD 70 ILE HG1+ 4.50 (# 2117:20 Unique 2.43, 4.76 A) &rst ixpk= 2117, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1074,1082, igr2=1118,1119, &end # # 68 PHE HD 70 ILE HG1- 4.50 (# 2118:20 Unique 2.43, 4.76 A) &rst ixpk= 2118, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1074,1082, igr2=1118,1119, &end # # 68 PHE HD 70 ILE HA 4.50 (# 2119:20 Unique 3.09, 4.88 A) &rst ixpk= 2119, nxpk= 20, iat= -1,1110, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1074,1082, &end # # 57 GLN HE2- 53 THR MG2 4.50 (# 2120:20 Unique 2.63, 3.92 A) &rst ixpk= 2120, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 926, 927, igr2= 858, 859, 860, &end # # 31 GLN HN 30 ASN HA 4.50 (# 2122:20 Unique 3.47, 3.50 A) &rst ixpk= 2122, nxpk= 20, iat= 481, 469, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 31 GLN HN 30 ASN HB+ 4.50 (# 2123:20 Unique 3.12, 3.87 A) &rst ixpk= 2123, nxpk= 20, iat= 481, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 471, 472, &end # # 12 PHE HD 12 PHE HB+ 4.50 (# 2129:20 Unique 2.36, 3.10 A) &rst ixpk= 2129, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 182, 190, igr2= 178, 179, &end # # 35 PHE HD 35 PHE HB- 4.50 (# 2130:20 Unique 2.26, 3.06 A) &rst ixpk= 2130, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 547, 555, igr2= 543, 544, &end # # 35 PHE HD 35 PHE HB+ 3.50 (# 2131:20 Unique 2.26, 3.06 A) &rst ixpk= 2131, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 547, 555, igr2= 543, 544, &end # # 49 PHE HA 13 LEU MDY 5.50 (# 2133:20 Unique 3.46, 5.35 A) &rst ixpk= 2133, nxpk= 20, iat= 783, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 203, 204, 205, 207, 208, 209, &end # # 49 PHE HA 48 ALA MB 5.50 (# 2135:20 Unique 4.35, 4.85 A) &rst ixpk= 2135, nxpk= 20, iat= 783, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 775, 776, 777, &end # # 0 AMB 20-2:2136 48 ALA MB 5.50 (# 2136:20 Single Ambig) &rst ixpk= 2136, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 196, 176, igr2= 775, 776, 777, &end # # 14 THR HA 15 ASN HA 4.50 (# 2138:20 Unique 4.42, 4.46 A) &rst ixpk= 2138, nxpk= 20, iat= 215, 229, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 11 LEU HA 81 ALA HA 4.50 (# 2139:20 Unique 4.09, 4.38 A) &rst ixpk= 2139, nxpk= 20, iat= 157,1290, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 48 ALA HA 49 PHE HB- 5.50 (# 2152:20 Unique 4.58, 5.25 A) &rst ixpk= 2152, nxpk= 20, iat= 773, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 785, 786, &end # # 59 ASN HA 0 AMB 20-1:2155 4.50 (# 2155:20 Single Ambig) &rst ixpk= 2155, nxpk= 20, iat= 944, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2= 946, 947, 946, 947, &end # # 79 THR HA 78 ILE MG2 5.50 (# 2156:20 Unique 3.48, 4.75 A) &rst ixpk= 2156, nxpk= 20, iat=1256, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2=1241,1242,1243, &end # # 48 ALA HA 38 VAL MGY 5.50 (# 2157:20 Unique 5.07, 7.35 A) &rst ixpk= 2157, nxpk= 20, iat= 773, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 602, 603, 604, 606, 607, 608, &end # # 48 ALA HA 13 LEU MDY 7.00 (# 2158:20 Unique 5.86, 7.21 A) &rst ixpk= 2158, nxpk= 20, iat= 773, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr2= 203, 204, 205, 207, 208, 209, &end # # 0 AMB 20-2:2159 25 LEU HG 7.00 (# 2159:20 Single Ambig) &rst ixpk= 2159, nxpk= 20, iat= -1, 388, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 773, 243, &end # # 66 GLN HA 66 GLN HG+ 4.50 (# 2165:20 Unique 2.22, 3.18 A) &rst ixpk= 2165, nxpk= 20, iat=1044, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1049,1050, &end # # 68 PHE HA 68 PHE HB+ 4.50 (# 2166:20 Unique 2.42, 2.74 A) &rst ixpk= 2166, nxpk= 20, iat=1068, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1070,1071, &end # # 28 LEU HA 28 LEU HG 4.50 (# 2168:20 Unique 2.88, 2.93 A) &rst ixpk= 2168, nxpk= 20, iat= 430, 435, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 33 PRO HG- 33 PRO HD- 4.50 (# 2179:20 Unique 2.31, 2.60 A) &rst ixpk= 2179, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 522, 523, igr2= 519, 520, &end # # 42 PRO HG+ 42 PRO HD- 3.50 (# 2180:20 Unique 2.32, 2.61 A) &rst ixpk= 2180, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 675, 676, igr2= 672, 673, &end # # 42 PRO HG+ 42 PRO HD+ 3.50 (# 2181:20 Unique 2.32, 2.61 A) &rst ixpk= 2181, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 675, 676, igr2= 672, 673, &end # # 29 PHE HB- 50 VAL MGY 4.50 (# 2183:20 Unique 3.17, 4.92 A) &rst ixpk= 2183, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 451, 452, igr2= 807, 808, 809, 811, 812, 813, &end # # 0 AMB 20-2:2184 13 LEU MDX 5.50 (# 2184:20 Single Ambig) &rst ixpk= 2184, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.34, r4= 9.84, igr1=1200,1201, 451, 452, igr2= 203, 204, 205, 207, 208, 209, &end # # 62 LYS HE- 62 LYS HD- 4.50 (# 2185:20 Unique 2.29, 2.71 A) &rst ixpk= 2185, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 989, 990, igr2= 986, 987, &end # # 62 LYS HE- 62 LYS HD+ 4.50 (# 2186:20 Unique 2.29, 2.71 A) &rst ixpk= 2186, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 989, 990, igr2= 986, 987, &end # # 0 AMB 20-2:2192 11 LEU MDY 4.50 (# 2192:20 Single Ambig) &rst ixpk= 2192, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 946, 947, 946, 947, igr2= 164, 165, 166, 168, 169, 170, &end # # 0 AMB 20-2:2193 56 LEU MDY 4.50 (# 2193:20 Single Ambig) &rst ixpk= 2193, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 946, 947, 946, 947, igr2= 904, 905, 906, 908, 909, 910, &end # # 62 LYS HB+ 62 LYS HA 4.50 (# 2194:20 Unique 2.31, 2.70 A) &rst ixpk= 2194, nxpk= 20, iat= -1, 978, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 980, 981, &end # # 56 LEU HB- 54 THR MG2 4.50 (# 2196:20 Unique 4.57, 6.22 A) &rst ixpk= 2196, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 899, 900, igr2= 872, 873, 874, &end # # 25 LEU MDY 38 VAL MGX 3.50 (# 2197:20 Unique 2.35, 5.62 A) &rst ixpk= 2197, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 390, 391, 392, 394, 395, 396, igr2= 602, 603, 604, 606, 607, 608, &end # # 0 AMB 20-2:2198 41 VAL MGX 4.50 (# 2198:20 Single Ambig) &rst ixpk= 2198, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 706, 707, 706, 707, igr2= 661, 662, 663, 665, 666, 667, &end # # 39 ARG HG+ 38 VAL MGX 5.50 (# 2199:20 Unique 4.95, 7.34 A) &rst ixpk= 2199, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 619, 620, igr2= 602, 603, 604, 606, 607, 608, &end # # 0 AMB 20-2:2201 0 AMB 20-1:2201 2.80 (# 2201:20 Double Ambig) &rst ixpk= 2201, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94, igr1=1093,1094,1096,1097, igr2=1099,1100,1099,1100, &end # # 76 MET HG+ 76 MET HB+ 3.50 (# 2202:20 Unique 2.44, 2.76 A) &rst ixpk= 2202, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1203,1204, igr2=1200,1201, &end # # 76 MET HG+ 76 MET HB- 3.50 (# 2203:20 Unique 2.44, 2.76 A) &rst ixpk= 2203, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1203,1204, igr2=1200,1201, &end # # 26 SER HB+ 26 SER HA 3.50 (# 2205:20 Unique 2.31, 2.73 A) &rst ixpk= 2205, nxpk= 20, iat= -1, 402, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 404, 405, &end # # 0 AMB 20-2:2208 0 AMB 20-1:2208 5.50 (# 2208:20 Double Ambig) &rst ixpk= 2208, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 942,1108, igr2= 933,1173,1174, &end # # 0 AMB 20-2:2209 0 AMB 20-1:2209 5.50 (# 2209:20 Double Ambig) &rst ixpk= 2209, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1= 213,1059, igr2=1203,1204,1203,1204, &end # # 77 LYS HN 0 AMB 20-1:2210 4.50 (# 2210:20 Single Ambig) &rst ixpk= 2210, nxpk= 20, iat=1213, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2=1203,1204,1203,1204, &end # # 76 MET HN 76 MET HG- 5.50 (# 2211:20 Unique 4.32, 4.40 A) &rst ixpk= 2211, nxpk= 20, iat=1196, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1203,1204, &end # # 0 AMB 20-2:2212 76 MET HG- 5.50 (# 2212:20 Single Ambig) &rst ixpk= 2212, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.07, r4= 8.57, igr1=1245,1246,1121,1122,1123, igr2=1203,1204, &end # # 0 AMB 20-2:2213 76 MET HG- 4.50 (# 2213:20 Single Ambig) &rst ixpk= 2213, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 250, 251, 252, 254, 255, 256, 203, 204, 205, 207, 208, 209, igr2=1203,1204, &end # # 76 MET HB- 76 MET HG+ 3.50 (# 2214:20 Unique 2.44, 2.76 A) &rst ixpk= 2214, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1200,1201, igr2=1203,1204, &end # # 76 MET HB- 76 MET HG- 3.50 (# 2215:20 Unique 2.44, 2.76 A) &rst ixpk= 2215, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1200,1201, igr2=1203,1204, &end # # 76 MET HB+ 76 MET HG- 3.50 (# 2216:20 Unique 2.44, 2.76 A) &rst ixpk= 2216, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1200,1201, igr2=1203,1204, &end # # 77 LYS HN 76 MET HG- 4.50 (# 2217:20 Unique 2.85, 3.09 A) &rst ixpk= 2217, nxpk= 20, iat=1213, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1203,1204, &end # # 77 LYS HN 76 MET HG+ 4.50 (# 2218:20 Unique 2.85, 3.09 A) &rst ixpk= 2218, nxpk= 20, iat=1213, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1203,1204, &end # # 0 AMB 20-2:2219 76 MET HG- 5.50 (# 2219:20 Single Ambig) &rst ixpk= 2219, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 213,1059, igr2=1203,1204, &end # # 76 MET HN 76 MET HG+ 4.50 (# 2220:20 Unique 4.32, 4.40 A) &rst ixpk= 2220, nxpk= 20, iat=1196, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1203,1204, &end # # 76 MET HN 76 MET HG- 5.50 (# 2221:20 Unique 4.32, 4.40 A) &rst ixpk= 2221, nxpk= 20, iat=1196, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1203,1204, &end # # 55 GLU HG+ 55 GLU HA 3.50 (# 2222:20 Unique 2.59, 3.08 A) &rst ixpk= 2222, nxpk= 20, iat= -1, 882, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 887, 888, &end # # 0 AMB 20-2:2223 55 GLU HA 4.50 (# 2223:20 Single Ambig) &rst ixpk= 2223, nxpk= 20, iat= -1, 882, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 126, 127, 126, 127, 921, 922, 921, 922, &end # # 0 AMB 20-2:2226 0 AMB 20-1:2226 5.50 (# 2226:20 Double Ambig) &rst ixpk= 2226, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.73, r4= 9.23, igr1= 231, 232, 231, 232, igr2=1220,1221,1220,1221, &end # # 82 LYS HA 82 LYS HG+ 4.50 (# 2227:20 Unique 2.34, 2.78 A) &rst ixpk= 2227, nxpk= 20, iat=1300, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1305,1306, &end # # 50 VAL HN 13 LEU MDX 4.50 (# 2228:20 Unique 3.50, 5.59 A) &rst ixpk= 2228, nxpk= 20, iat= 801, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 203, 204, 205, 207, 208, 209, &end # # 50 VAL HN 13 LEU MDY 4.50 (# 2229:20 Unique 3.50, 5.59 A) &rst ixpk= 2229, nxpk= 20, iat= 801, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 203, 204, 205, 207, 208, 209, &end # # 78 ILE HA 13 LEU MDY 5.50 (# 2231:20 Unique 2.62, 4.78 A) &rst ixpk= 2231, nxpk= 20, iat=1237, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 203, 204, 205, 207, 208, 209, &end # # 0 AMB 20-2:2232 13 LEU MDY 4.50 (# 2232:20 Single Ambig) &rst ixpk= 2232, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 383,1198, igr2= 203, 204, 205, 207, 208, 209, &end # # 22 GLU HA 25 LEU HG 5.50 (# 2234:20 Unique 3.54, 3.77 A) &rst ixpk= 2234, nxpk= 20, iat= 334, 388, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 13 LEU HA 16 LEU HG 5.50 (# 2235:20 Unique 5.22, 5.37 A) &rst ixpk= 2235, nxpk= 20, iat= 196, 248, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 14 THR HA 16 LEU HG 5.50 (# 2236:20 Unique 3.05, 3.21 A) &rst ixpk= 2236, nxpk= 20, iat= 215, 248, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 46 ASP HA 16 LEU HG 4.50 (# 2237:20 Unique 3.65, 3.86 A) &rst ixpk= 2237, nxpk= 20, iat= 742, 248, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 47 ILE HN 16 LEU HG 5.50 (# 2238:20 Unique 4.43, 4.51 A) &rst ixpk= 2238, nxpk= 20, iat= 752, 248, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 20-2:2239 11 LEU MDY 4.50 (# 2239:20 Single Ambig) &rst ixpk= 2239, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 933, 109, 110, igr2= 164, 165, 166, 168, 169, 170, &end # # 21 ASN HB+ 40 LEU MDY 4.50 (# 2240:20 Unique 3.56, 6.37 A) &rst ixpk= 2240, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 322, 323, igr2= 645, 646, 647, 649, 650, 651, &end # # 48 ALA HA 48 ALA MB 2.80 (# 2241:20 Unique 2.45, 2.68 A) &rst ixpk= 2241, nxpk= 20, iat= 773, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 775, 776, 777, &end # # 13 LEU HB+ 48 ALA MB 3.50 (# 2242:20 Unique 2.32, 3.75 A) &rst ixpk= 2242, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 198, 199, igr2= 775, 776, 777, &end # # 55 GLU HG- 56 LEU MDY 4.50 (# 2243:20 Unique 4.94, 7.30 A) &rst ixpk= 2243, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 887, 888, igr2= 904, 905, 906, 908, 909, 910, &end # # 0 AMB 20-2:2244 56 LEU MDY 2.80 (# 2244:20 Single Ambig) &rst ixpk= 2244, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.22, r4= 5.72, igr1= 902, 899, 900, 884, 885, 884, 885, igr2= 904, 905, 906, 908, 909, 910, &end # # 56 LEU HB- 56 LEU MDY 3.50 (# 2245:20 Unique 2.42, 3.47 A) &rst ixpk= 2245, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 899, 900, igr2= 904, 905, 906, 908, 909, 910, &end # # 11 LEU MDY 11 LEU HA 3.50 (# 2246:20 Unique 2.11, 3.85 A) &rst ixpk= 2246, nxpk= 20, iat= -1, 157, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 164, 165, 166, 168, 169, 170, &end # # 0 AMB 20-2:2247 13 LEU HA 3.50 (# 2247:20 Single Ambig) &rst ixpk= 2247, nxpk= 20, iat= -1, 196, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 201, 198, 199, &end # # 0 AMB 20-2:2248 0 AMB 20-1:2248 3.50 (# 2248:20 Double Ambig) &rst ixpk= 2248, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 159, 160, 198, 199, igr2= 157, 196, &end # # 78 ILE HA 13 LEU HA 4.50 (# 2249:20 Unique 2.37, 2.43 A) &rst ixpk= 2249, nxpk= 20, iat=1237, 196, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 79 THR HN 0 AMB 20-1:2250 4.50 (# 2250:20 Single Ambig) &rst ixpk= 2250, nxpk= 20, iat=1254, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 196, 157, &end # # 13 LEU MDX 13 LEU HA 3.50 (# 2251:20 Unique 2.31, 3.93 A) &rst ixpk= 2251, nxpk= 20, iat= -1, 196, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 203, 204, 205, 207, 208, 209, &end # # 13 LEU MDY 13 LEU HA 3.50 (# 2252:20 Unique 2.31, 3.93 A) &rst ixpk= 2252, nxpk= 20, iat= -1, 196, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 203, 204, 205, 207, 208, 209, &end # # 14 THR MG2 13 LEU HA 4.50 (# 2253:20 Unique 3.65, 4.65 A) &rst ixpk= 2253, nxpk= 20, iat= -1, 196, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 219, 220, 221, &end # # 39 ARG HN 48 ALA MB 5.50 (# 2254:20 Unique 3.50, 4.80 A) &rst ixpk= 2254, nxpk= 20, iat= 612, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 775, 776, 777, &end # # 47 ILE HA 48 ALA MB 5.50 (# 2255:20 Unique 4.19, 4.80 A) &rst ixpk= 2255, nxpk= 20, iat= 754, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 775, 776, 777, &end # # 22 GLU HA 0 AMB 20-1:2256 5.50 (# 2256:20 Single Ambig) &rst ixpk= 2256, nxpk= 20, iat= 334, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 310, 311, 312, 775, 776, 777, &end # # 55 GLU HN 53 THR MG2 5.50 (# 2257:20 Unique 5.93, 6.94 A) &rst ixpk= 2257, nxpk= 20, iat= 880, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 858, 859, 860, &end # # 0 AMB 20-2:2259 25 LEU MDX 4.50 (# 2259:20 Single Ambig) &rst ixpk= 2259, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 432, 433, 245, 246, igr2= 390, 391, 392, 394, 395, 396, &end # # 65 LEU MDY 64 ALA HA 5.50 (# 2261:20 Unique 4.83, 6.54 A) &rst ixpk= 2261, nxpk= 20, iat= -1,1015, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1032,1033,1034,1036,1037,1038, &end # # 25 LEU MDX 28 LEU HB- 5.50 (# 2262:20 Unique 3.44, 6.02 A) &rst ixpk= 2262, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 390, 391, 392, 394, 395, 396, igr2= 432, 433, &end # # 11 LEU MDX 81 ALA MB 5.50 (# 2266:20 Unique 4.75, 7.55 A) &rst ixpk= 2266, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40, igr1= 164, 165, 166, 168, 169, 170, igr2=1292,1293,1294, &end # # 47 ILE MD1 47 ILE HA 4.50 (# 2267:20 Unique 4.07, 4.73 A) &rst ixpk= 2267, nxpk= 20, iat= -1, 754, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 765, 766, 767, &end # # 47 ILE MD1 47 ILE HG1- 3.50 (# 2269:20 Unique 2.29, 2.64 A) &rst ixpk= 2269, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 765, 766, 767, igr2= 762, 763, &end # # 47 ILE MG2 14 THR MG2 3.50 (# 2271:20 Unique 2.21, 4.12 A) &rst ixpk= 2271, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 758, 759, 760, igr2= 219, 220, 221, &end # # 14 THR MG2 47 ILE HA 3.50 (# 2272:20 Unique 3.21, 4.50 A) &rst ixpk= 2272, nxpk= 20, iat= -1, 754, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 219, 220, 221, &end # # 0 AMB 20-2:2273 79 THR HA 4.50 (# 2273:20 Single Ambig) &rst ixpk= 2273, nxpk= 20, iat= -1,1256, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1=1241,1242,1243, 164, 165, 166, 168, 169, 170, &end # # 62 LYS HD+ 59 ASN HA 4.50 (# 2274:20 Unique 2.72, 3.82 A) &rst ixpk= 2274, nxpk= 20, iat= -1, 944, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 986, 987, &end # # 70 ILE MD1 70 ILE HG1+ 3.50 (# 2275:20 Unique 2.36, 2.66 A) &rst ixpk= 2275, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1121,1122,1123, igr2=1118,1119, &end # # 0 AMB 20-2:2278 41 VAL HB 2.80 (# 2278:20 Single Ambig) &rst ixpk= 2278, nxpk= 20, iat= -1, 659, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 661, 662, 663, 665, 666, 667, 661, 662, 663, 665, 666, 667, &end # # 0 AMB 20-2:2283 59 ASN HA 3.50 (# 2283:20 Single Ambig) &rst ixpk= 2283, nxpk= 20, iat= -1, 944, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 986, 987, 164, 165, 166, 168, 169, 170, &end # # 0 AMB 20-2:2284 83 LYS HA 4.50 (# 2284:20 Single Ambig) &rst ixpk= 2284, nxpk= 20, iat= -1,1322, r1= 1.30, r2= 1.80, r3= 5.88, r4= 6.38, igr1= 149, 150, 151, 146, 147, &end # # 25 LEU HG 25 LEU MDY 4.50 (# 2285:20 Unique 2.36, 2.66 A) &rst ixpk= 2285, nxpk= 20, iat= 388, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 390, 391, 392, 394, 395, 396, &end # # 69 LYS HG+ 72 PRO HD+ 4.50 (# 2286:20 Unique 5.39, 6.80 A) &rst ixpk= 2286, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1093,1094, igr2=1142,1143, &end # # 64 ALA MB 64 ALA HA 2.80 (# 2287:20 Unique 2.45, 2.66 A) &rst ixpk= 2287, nxpk= 20, iat= -1,1015, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1=1017,1018,1019, &end # # 0 AMB 20-2:2288 0 AMB 20-1:2288 2.80 (# 2288:20 Double Ambig) &rst ixpk= 2288, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94, igr1=1292,1293,1294, 8, 9, 10,1305,1306, igr2=1290, 6, &end # # 50 VAL HB 38 VAL MGY 4.50 (# 2290:20 Unique 4.61, 6.35 A) &rst ixpk= 2290, nxpk= 20, iat= 805, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 602, 603, 604, 606, 607, 608, &end # # 50 VAL HB 38 VAL MGX 4.50 (# 2291:20 Unique 4.61, 6.35 A) &rst ixpk= 2291, nxpk= 20, iat= 805, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 602, 603, 604, 606, 607, 608, &end # # 44 ARG HB- 41 VAL MGX 3.50 (# 2292:20 Unique 2.43, 5.04 A) &rst ixpk= 2292, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 703, 704, igr2= 661, 662, 663, 665, 666, 667, &end # # 31 GLN HB- 31 GLN HA 2.80 (# 2294:20 Unique 2.36, 2.72 A) &rst ixpk= 2294, nxpk= 20, iat= -1, 483, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 485, 486, &end # # 0 AMB 20-2:2295 41 VAL MGX 4.50 (# 2295:20 Single Ambig) &rst ixpk= 2295, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 678, 679, 640, 641, igr2= 661, 662, 663, 665, 666, 667, &end # # 0 AMB 20-2:2296 62 LYS HA 4.50 (# 2296:20 Single Ambig) &rst ixpk= 2296, nxpk= 20, iat= -1, 978, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 983, 984, 983, 984, &end # # 0 AMB 20-2:2299 0 AMB 20-1:2299 2.80 (# 2299:20 Double Ambig) &rst ixpk= 2299, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.32, r4= 6.82, igr1=1305,1306,1327,1328,1327,1328,1327,1328,1292,1293, 1294, igr2=1308,1309,1308,1309,1330,1331,1330,1331,1330,1331, 1330,1331, &end # # 42 PRO HG- 42 PRO HD- 3.50 (# 2301:20 Unique 2.32, 2.61 A) &rst ixpk= 2301, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 675, 676, igr2= 672, 673, &end # # 0 AMB 20-2:2303 0 AMB 20-1:2303 2.80 (# 2303:20 Double Ambig) &rst ixpk= 2303, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59, igr1= 281, 282, 281, 282, 281, 282, igr2= 278, 279, 278, 279, 278, 279, &end # # 5 GLN HB- 6 PRO HB- 4.50 (# 2305:20 Unique 3.69, 5.02 A) &rst ixpk= 2305, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 64, 65, igr2= 84, 85, &end # # 42 PRO HG- 42 PRO HB- 3.50 (# 2308:20 Unique 2.38, 2.63 A) &rst ixpk= 2308, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 675, 676, igr2= 678, 679, &end # # 0 AMB 20-2:2314 0 AMB 20-1:2314 3.50 (# 2314:20 Double Ambig) &rst ixpk= 2314, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1= 351, 352, 368, 369, 336, 337, igr2= 354, 355, 371, 372, &end # # 33 PRO HG+ 33 PRO HB+ 3.50 (# 2317:20 Unique 2.35, 2.62 A) &rst ixpk= 2317, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 522, 523, igr2= 525, 526, &end # # 23 MET HB+ 23 MET HG- 3.50 (# 2318:20 Unique 2.30, 2.68 A) &rst ixpk= 2318, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 351, 352, igr2= 354, 355, &end # # 0 AMB 20-2:2321 0 AMB 20-1:2321 2.80 (# 2321:20 Double Ambig) &rst ixpk= 2321, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94, igr1= 368, 369, 351, 352, igr2= 371, 372, 371, 372, &end # # 0 AMB 20-2:2325 19 GLU HB- 3.50 (# 2325:20 Single Ambig) &rst ixpk= 2325, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 296, 297, 296, 297, igr2= 293, 294, &end # # 62 LYS HE- 66 GLN HG+ 3.50 (# 2331:20 Unique 2.37, 4.43 A) &rst ixpk= 2331, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 989, 990, igr2=1049,1050, &end # # 0 AMB 20-2:2335 0 AMB 20-1:2335 2.80 (# 2335:20 Double Ambig) &rst ixpk= 2335, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94, igr1= 678, 679, 84, 85, igr2= 675, 676, 81, 82, &end # # 6 PRO HB+ 6 PRO HG- 4.50 (# 2337:20 Unique 2.39, 2.64 A) &rst ixpk= 2337, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 84, 85, igr2= 81, 82, &end # # 63 GLU HG+ 60 ALA HA 4.50 (# 2339:20 Unique 2.21, 3.71 A) &rst ixpk= 2339, nxpk= 20, iat= -1, 958, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1005,1006, &end # # 0 AMB 20-2:2341 29 PHE HA 4.50 (# 2341:20 Single Ambig) &rst ixpk= 2341, nxpk= 20, iat= -1, 449, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 488, 489, 488, 489, &end # # 33 PRO HB+ 33 PRO HG+ 3.50 (# 2345:20 Unique 2.35, 2.62 A) &rst ixpk= 2345, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 525, 526, igr2= 522, 523, &end # # 33 PRO HB+ 33 PRO HG- 3.50 (# 2346:20 Unique 2.35, 2.62 A) &rst ixpk= 2346, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 525, 526, igr2= 522, 523, &end # # 18 GLU HA 17 PRO HA 5.50 (# 2356:20 Unique 4.31, 4.40 A) &rst ixpk= 2356, nxpk= 20, iat= 276, 270, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 6 PRO HD+ 5 GLN HB+ 3.50 (# 2357:20 Unique 2.11, 3.56 A) &rst ixpk= 2357, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 78, 79, igr2= 64, 65, &end # # 32 PHE HB+ 61 ALA MB 5.50 (# 2358:20 Unique 3.43, 4.78 A) &rst ixpk= 2358, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 502, 503, igr2= 970, 971, 972, &end # # 35 PHE HN 30 ASN HA 5.50 (# 2363:20 Unique 4.54, 5.04 A) &rst ixpk= 2363, nxpk= 20, iat= 539, 469, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 20-2:2364 0 AMB 20-1:2364 4.50 (# 2364:20 Double Ambig) &rst ixpk= 2364, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1= 114, 115, 114, 115, igr2=1330,1331,1330,1331, &end # # 57 GLN HN 56 LEU HG 5.50 (# 2365:20 Unique 4.27, 5.18 A) &rst ixpk= 2365, nxpk= 20, iat= 914, 902, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 65 LEU HN 62 LYS HA 4.50 (# 2366:20 Unique 3.38, 3.51 A) &rst ixpk= 2366, nxpk= 20, iat=1023, 978, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 65 LEU HN 0 AMB 20-1:2368 4.50 (# 2368:20 Single Ambig) &rst ixpk= 2368, nxpk= 20, iat=1023, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1000,1044, &end # # 0 AMB 20-2:2369 11 LEU MDY 4.50 (# 2369:20 Single Ambig) &rst ixpk= 2369, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 976, 942, igr2= 164, 165, 166, 168, 169, 170, &end # # 58 SER HN 58 SER HB+ 5.50 (# 2370:20 Unique 2.69, 3.16 A) &rst ixpk= 2370, nxpk= 20, iat= 931, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 935, 936, &end # # 58 SER HN 58 SER HB- 5.50 (# 2371:20 Unique 2.69, 3.16 A) &rst ixpk= 2371, nxpk= 20, iat= 931, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 935, 936, &end # # 30 ASN HN 27 MET HA 4.50 (# 2372:20 Unique 3.28, 3.52 A) &rst ixpk= 2372, nxpk= 20, iat= 467, 413, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 68 PHE HN 69 LYS HD+ 5.50 (# 2373:20 Unique 5.47, 6.50 A) &rst ixpk= 2373, nxpk= 20, iat=1066, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1096,1097, &end # # 17 PRO HD- 17 PRO HA 5.50 (# 2374:20 Unique 3.61, 3.86 A) &rst ixpk= 2374, nxpk= 20, iat= -1, 270, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 261, 262, &end # # 0 AMB 20-2:2375 0 AMB 20-1:2375 4.50 (# 2375:20 Double Ambig) &rst ixpk= 2375, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1= 261, 262, 261, 262, igr2= 264, 265, 264, 265, &end # # 17 PRO HD- 0 AMB 20-1:2376 4.50 (# 2376:20 Single Ambig) &rst ixpk= 2376, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 261, 262, igr2= 264, 265, 264, 265, &end # # 6 PRO HG- 5 GLN HA 4.50 (# 2379:20 Unique 4.55, 4.68 A) &rst ixpk= 2379, nxpk= 20, iat= -1, 62, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 81, 82, &end # # 51 GLU HN 51 GLU HA 5.50 (# 2380:20 Unique 2.97, 2.98 A) &rst ixpk= 2380, nxpk= 20, iat= 817, 819, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 20-2:2383 0 AMB 20-1:2383 4.50 (# 2383:20 Double Ambig) &rst ixpk= 2383, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 217,1015, igr2= 229,1025, &end # # 11 LEU HN 51 GLU HA 5.50 (# 2384:20 Unique 3.50, 3.65 A) &rst ixpk= 2384, nxpk= 20, iat= 155, 819, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 20-2:2385 62 LYS HA 4.50 (# 2385:20 Single Ambig) &rst ixpk= 2385, nxpk= 20, iat= -1, 978, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1239,1245,1246, &end # # 18 GLU HA 45 HIS HB- 5.50 (# 2387:20 Unique 2.35, 3.09 A) &rst ixpk= 2387, nxpk= 20, iat= 276, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 727, 728, &end # # 0 AMB 20-2:2388 14 THR HA 5.50 (# 2388:20 Single Ambig) &rst ixpk= 2388, nxpk= 20, iat= -1, 215, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 241,1213, &end # # 14 THR HN 14 THR HA 5.50 (# 2389:20 Unique 2.94, 2.95 A) &rst ixpk= 2389, nxpk= 20, iat= 213, 215, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 24 MET HN 23 MET HA 3.50 (# 2390:20 Unique 3.53, 3.54 A) &rst ixpk= 2390, nxpk= 20, iat= 364, 349, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 25 LEU HN 23 MET HA 5.50 (# 2391:20 Unique 4.39, 4.51 A) &rst ixpk= 2391, nxpk= 20, iat= 381, 349, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 26 SER HN 25 LEU HA 4.50 (# 2392:20 Unique 3.57, 3.58 A) &rst ixpk= 2392, nxpk= 20, iat= 400, 383, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 68 PHE HN 66 GLN HA 4.50 (# 2393:20 Unique 3.44, 3.57 A) &rst ixpk= 2393, nxpk= 20, iat=1066,1044, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 29 PHE HE 26 SER HA 7.00 (# 2394:20 Unique 5.67, 7.74 A) &rst ixpk= 2394, nxpk= 20, iat= -1, 402, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 457, 461, &end # # 29 PHE HN 27 MET HA 5.50 (# 2395:20 Unique 4.72, 4.84 A) &rst ixpk= 2395, nxpk= 20, iat= 447, 413, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 71 THR HN 71 THR HA 4.50 (# 2398:20 Unique 2.90, 2.93 A) &rst ixpk= 2398, nxpk= 20, iat=1127,1129, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 20-2:2400 71 THR HA 5.50 (# 2400:20 Single Ambig) &rst ixpk= 2400, nxpk= 20, iat= -1,1129, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1145,1146,1145,1146,1148,1149, &end # # 69 LYS HG+ 71 THR HA 4.50 (# 2401:20 Unique 5.85, 6.60 A) &rst ixpk= 2401, nxpk= 20, iat= -1,1129, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1093,1094, &end # # 63 GLU HB- 63 GLU HA 2.80 (# 2402:20 Unique 2.23, 2.77 A) &rst ixpk= 2402, nxpk= 20, iat= -1,1000, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1002,1003, &end # # 71 THR HN 70 ILE HA 4.50 (# 2403:20 Unique 3.51, 3.53 A) &rst ixpk= 2403, nxpk= 20, iat=1127,1110, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 68 PHE HE 70 ILE HA 3.50 (# 2404:20 Unique 2.44, 4.38 A) &rst ixpk= 2404, nxpk= 20, iat= -1,1110, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1076,1080, &end # # 0 AMB 20-2:2407 52 PHE HA 4.50 (# 2407:20 Single Ambig) &rst ixpk= 2407, nxpk= 20, iat= -1, 834, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 836, 837, 836, 837, &end # # 50 VAL HN 49 PHE HA 2.80 (# 2409:20 Unique 2.28, 2.33 A) &rst ixpk= 2409, nxpk= 20, iat= 801, 783, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 12 PHE HA 49 PHE HA 4.50 (# 2411:20 Unique 2.31, 2.42 A) &rst ixpk= 2411, nxpk= 20, iat= 176, 783, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 49 PHE HB+ 49 PHE HA 3.50 (# 2412:20 Unique 2.48, 2.78 A) &rst ixpk= 2412, nxpk= 20, iat= -1, 783, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 785, 786, &end # # 0 AMB 20-2:2413 49 PHE HA 4.50 (# 2413:20 Single Ambig) &rst ixpk= 2413, nxpk= 20, iat= -1, 783, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 142, 143, 144, 602, 603, 604, 606, 607, 608, &end # # 13 LEU MDY 49 PHE HA 4.50 (# 2414:20 Unique 3.46, 5.35 A) &rst ixpk= 2414, nxpk= 20, iat= -1, 783, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 203, 204, 205, 207, 208, 209, &end # # 50 VAL MGX 49 PHE HA 4.50 (# 2415:20 Unique 3.20, 5.47 A) &rst ixpk= 2415, nxpk= 20, iat= -1, 783, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 807, 808, 809, 811, 812, 813, &end # # 56 LEU HA 56 LEU HG 4.50 (# 2416:20 Unique 2.45, 3.22 A) &rst ixpk= 2416, nxpk= 20, iat= 897, 902, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 25 LEU MDY 25 LEU HA 4.50 (# 2417:20 Unique 2.20, 3.68 A) &rst ixpk= 2417, nxpk= 20, iat= -1, 383, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 390, 391, 392, 394, 395, 396, &end # # 47 ILE MG2 47 ILE HA 3.50 (# 2418:20 Unique 2.38, 3.22 A) &rst ixpk= 2418, nxpk= 20, iat= -1, 754, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 758, 759, 760, &end # # 0 AMB 20-2:2419 66 GLN HA 4.50 (# 2419:20 Single Ambig) &rst ixpk= 2419, nxpk= 20, iat= -1,1044, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1245,1246,1239, &end # # 0 AMB 20-2:2420 66 GLN HA 5.50 (# 2420:20 Single Ambig) &rst ixpk= 2420, nxpk= 20, iat= -1,1044, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1=1241,1242,1243, 203, 204, 205, 207, 208, 209, &end # # 74 HIS HB+ 74 HIS HA 4.50 (# 2421:20 Unique 2.41, 2.75 A) &rst ixpk= 2421, nxpk= 20, iat= -1,1171, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1173,1174, &end # # 15 ASN HB+ 76 MET HA 4.50 (# 2422:20 Unique 3.63, 4.58 A) &rst ixpk= 2422, nxpk= 20, iat= -1,1198, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 231, 232, &end # # 67 GLY HA+ 66 GLN HA 4.50 (# 2423:20 Unique 4.38, 4.43 A) &rst ixpk= 2423, nxpk= 20, iat= -1,1044, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1061,1062, &end # # 60 ALA HA 63 GLU HB- 5.50 (# 2424:20 Unique 2.52, 3.54 A) &rst ixpk= 2424, nxpk= 20, iat= 958, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1002,1003, &end # # 60 ALA HA 63 GLU HB+ 5.50 (# 2425:20 Unique 2.52, 3.54 A) &rst ixpk= 2425, nxpk= 20, iat= 958, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1002,1003, &end # # 2 GLN HB+ 2 GLN HA 2.80 (# 2426:20 Unique 2.41, 2.72 A) &rst ixpk= 2426, nxpk= 20, iat= -1, 16, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 18, 19, &end # # 0 AMB 20-2:2427 0 AMB 20-1:2427 3.50 (# 2427:20 Double Ambig) &rst ixpk= 2427, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1=1260,1261,1262,1220,1221,1220,1221, igr2= 21, 22, 21, 22, 21, 22, &end # # 4 GLU HA 5 GLN HG+ 5.50 (# 2429:20 Unique 3.53, 4.86 A) &rst ixpk= 2429, nxpk= 20, iat= 47, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 67, 68, &end # # 82 LYS HA 5 GLN HG+ 5.50 (# 2430:20 Unique 2.33, 3.69 A) &rst ixpk= 2430, nxpk= 20, iat=1300, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 67, 68, &end # # 82 LYS HA 5 GLN HG- 4.50 (# 2431:20 Unique 2.33, 3.69 A) &rst ixpk= 2431, nxpk= 20, iat=1300, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 67, 68, &end # # 24 MET HG+ 24 MET HB- 4.50 (# 2432:20 Unique 2.33, 2.65 A) &rst ixpk= 2432, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 371, 372, igr2= 368, 369, &end # # 24 MET HG- 24 MET HB- 3.50 (# 2433:20 Unique 2.33, 2.65 A) &rst ixpk= 2433, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 371, 372, igr2= 368, 369, &end # # 33 PRO HB- 33 PRO HA 3.50 (# 2434:20 Unique 2.27, 2.58 A) &rst ixpk= 2434, nxpk= 20, iat= -1, 528, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 525, 526, &end # # 33 PRO HD+ 33 PRO HB- 4.50 (# 2435:20 Unique 2.79, 3.69 A) &rst ixpk= 2435, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 519, 520, igr2= 525, 526, &end # # 37 GLU HN 37 GLU HB- 4.50 (# 2436:20 Unique 2.80, 3.17 A) &rst ixpk= 2436, nxpk= 20, iat= 581, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 585, 586, &end # # 37 GLU HN 37 GLU HB+ 5.50 (# 2437:20 Unique 2.80, 3.17 A) &rst ixpk= 2437, nxpk= 20, iat= 581, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 585, 586, &end # # 59 ASN HN 0 AMB 20-1:2438 3.50 (# 2438:20 Single Ambig) &rst ixpk= 2438, nxpk= 20, iat= 942, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 897, 882, &end # # 0 AMB 20-2:2440 0 AMB 20-1:2440 5.50 (# 2440:20 Double Ambig) &rst ixpk= 2440, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.07, r4= 8.57, igr1= 895, 951, 952, 493, 494, igr2= 916, 413, &end # # 64 ALA HN 60 ALA HA 4.50 (# 2442:20 Unique 3.96, 4.09 A) &rst ixpk= 2442, nxpk= 20, iat=1013, 958, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 56 LEU HN 0 AMB 20-1:2443 3.50 (# 2443:20 Single Ambig) &rst ixpk= 2443, nxpk= 20, iat= 895, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 897, 882, &end # # 32 PHE HA 33 PRO HG+ 5.50 (# 2444:20 Unique 4.24, 4.49 A) &rst ixpk= 2444, nxpk= 20, iat= 500, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 522, 523, &end # # 39 ARG HA 40 LEU HG 7.00 (# 2446:20 Unique 3.92, 4.38 A) &rst ixpk= 2446, nxpk= 20, iat= 614, 643, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 5 GLN HG+ 82 LYS HA 4.50 (# 2447:20 Unique 2.33, 3.69 A) &rst ixpk= 2447, nxpk= 20, iat= -1,1300, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 67, 68, &end # # 80 PHE HA 80 PHE HB- 4.50 (# 2448:20 Unique 2.50, 2.79 A) &rst ixpk= 2448, nxpk= 20, iat=1270, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1272,1273, &end # # 9 GLN HN 8 ASN HB+ 5.50 (# 2450:20 Unique 2.70, 3.77 A) &rst ixpk= 2450, nxpk= 20, iat= 119, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 109, 110, &end # # 31 GLN HE2- 28 LEU HA 4.50 (# 2451:20 Unique 2.72, 3.39 A) &rst ixpk= 2451, nxpk= 20, iat= -1, 430, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 493, 494, &end # # 0 AMB 20-2:2452 82 LYS HA 2.80 (# 2452:20 Single Ambig) &rst ixpk= 2452, nxpk= 20, iat= -1,1300, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1=1302,1303,1302,1303, &end # # 32 PHE HN 30 ASN HA 4.50 (# 2453:20 Unique 3.24, 3.36 A) &rst ixpk= 2453, nxpk= 20, iat= 498, 469, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 20-2:2454 30 ASN HA 5.50 (# 2454:20 Single Ambig) &rst ixpk= 2454, nxpk= 20, iat= -1, 469, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 476, 477, 549, 553, &end # # 0 AMB 20-2:2455 0 AMB 20-1:2455 5.50 (# 2455:20 Double Ambig) &rst ixpk= 2455, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.73, r4= 9.23, igr1= 114, 115, 114, 115, igr2=1327,1328,1327,1328, &end # # 8 ASN HD2+ 82 LYS HG+ 5.50 (# 2456:20 Unique 5.38, 6.86 A) &rst ixpk= 2456, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 114, 115, igr2=1305,1306, &end # # 44 ARG HN 0 AMB 20-1:2457 5.50 (# 2457:20 Single Ambig) &rst ixpk= 2457, nxpk= 20, iat= 699, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr2= 706, 707, 706, 707, &end # # 0 AMB 20-2:2458 63 GLU HA 5.50 (# 2458:20 Single Ambig) &rst ixpk= 2458, nxpk= 20, iat= -1,1000, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1017,1018,1019, 960, 961, 962, &end # # 70 ILE MG2 70 ILE HG1- 3.50 (# 2459:20 Unique 2.47, 3.48 A) &rst ixpk= 2459, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1114,1115,1116, igr2=1118,1119, &end # # 66 GLN HB+ 66 GLN HA 4.50 (# 2461:20 Unique 2.47, 2.84 A) &rst ixpk= 2461, nxpk= 20, iat= -1,1044, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1046,1047, &end # # 66 GLN HA 66 GLN HG- 4.50 (# 2462:20 Unique 2.22, 3.18 A) &rst ixpk= 2462, nxpk= 20, iat=1044, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1049,1050, &end # # 66 GLN HE2+ 66 GLN HG- 4.50 (# 2463:20 Unique 2.19, 3.20 A) &rst ixpk= 2463, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1054,1055, igr2=1049,1050, &end # # 66 GLN HE2+ 66 GLN HG+ 5.50 (# 2464:20 Unique 2.19, 3.20 A) &rst ixpk= 2464, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1054,1055, igr2=1049,1050, &end # # 5 GLN HE2+ 5 GLN HG- 3.50 (# 2466:20 Unique 2.34, 3.38 A) &rst ixpk= 2466, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 72, 73, igr2= 67, 68, &end # # 4 GLU HA 5 GLN HG- 5.50 (# 2467:20 Unique 3.53, 4.86 A) &rst ixpk= 2467, nxpk= 20, iat= 47, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 67, 68, &end # # 33 PRO HB+ 33 PRO HD+ 5.50 (# 2468:20 Unique 2.79, 3.69 A) &rst ixpk= 2468, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 525, 526, igr2= 519, 520, &end # # 33 PRO HB+ 33 PRO HD- 5.50 (# 2469:20 Unique 2.79, 3.69 A) &rst ixpk= 2469, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 525, 526, igr2= 519, 520, &end # # 24 MET HB+ 24 MET HG+ 3.50 (# 2471:20 Unique 2.33, 2.65 A) &rst ixpk= 2471, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 368, 369, igr2= 371, 372, &end # # 12 PHE HE 81 ALA HA 7.00 (# 2472:20 Unique 6.73, 7.30 A) &rst ixpk= 2472, nxpk= 20, iat= -1,1290, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 184, 188, &end # # 0 AMB 20-2:2473 48 ALA HA 5.50 (# 2473:20 Single Ambig) &rst ixpk= 2473, nxpk= 20, iat= -1, 773, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 703, 704, 616, 617, &end # # 77 LYS HB- 16 LEU HA 7.00 (# 2474:20 Unique 6.34, 7.22 A) &rst ixpk= 2474, nxpk= 20, iat= -1, 243, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1=1217,1218, &end # # 35 PHE HD 50 VAL MGX 5.50 (# 2475:20 Unique 2.65, 6.23 A) &rst ixpk= 2475, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 547, 555, igr2= 807, 808, 809, 811, 812, 813, &end # # 11 LEU HN 11 LEU HA 5.50 (# 2476:20 Unique 2.98, 2.99 A) &rst ixpk= 2476, nxpk= 20, iat= 155, 157, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 11 LEU HG 11 LEU HA 4.50 (# 2477:20 Unique 2.63, 3.11 A) &rst ixpk= 2477, nxpk= 20, iat= 162, 157, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 12 PHE HN 12 PHE HB+ 4.50 (# 2479:20 Unique 2.40, 2.80 A) &rst ixpk= 2479, nxpk= 20, iat= 174, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 178, 179, &end # # 51 GLU HA 10 ILE HA 3.50 (# 2480:20 Unique 2.25, 2.38 A) &rst ixpk= 2480, nxpk= 20, iat= 819, 138, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:2482 49 PHE HA 3.50 (# 2482:20 Single Ambig) &rst ixpk= 2482, nxpk= 20, iat= -1, 783, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 781, 194, &end # # 52 PHE HN 52 PHE HA 4.50 (# 2483:20 Unique 2.97, 2.97 A) &rst ixpk= 2483, nxpk= 20, iat= 832, 834, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 20-2:2484 0 AMB 20-1:2484 5.50 (# 2484:20 Double Ambig) &rst ixpk= 2484, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1= 801,1288, igr2= 159, 160, 159, 160, &end # # 0 AMB 20-2:2485 11 LEU HB- 4.50 (# 2485:20 Single Ambig) &rst ixpk= 2485, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 801,1288, igr2= 159, 160, &end # # 12 PHE HN 11 LEU HB+ 5.50 (# 2486:20 Unique 2.39, 3.36 A) &rst ixpk= 2486, nxpk= 20, iat= 174, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 159, 160, &end # # 11 LEU HN 11 LEU HB+ 5.50 (# 2487:20 Unique 2.35, 3.10 A) &rst ixpk= 2487, nxpk= 20, iat= 155, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 159, 160, &end # # 13 LEU HN 12 PHE HB- 4.50 (# 2488:20 Unique 4.08, 4.18 A) &rst ixpk= 2488, nxpk= 20, iat= 194, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 178, 179, &end # # 66 GLN HE2+ 62 LYS HE+ 5.50 (# 2489:20 Unique 2.22, 3.62 A) &rst ixpk= 2489, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1054,1055, igr2= 989, 990, &end # # 14 THR HN 13 LEU HB+ 5.50 (# 2490:20 Unique 2.97, 3.70 A) &rst ixpk= 2490, nxpk= 20, iat= 213, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 198, 199, &end # # 14 THR HN 13 LEU HB- 5.50 (# 2491:20 Unique 2.97, 3.70 A) &rst ixpk= 2491, nxpk= 20, iat= 213, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 198, 199, &end # # 13 LEU HN 13 LEU HB+ 4.50 (# 2492:20 Unique 2.36, 2.91 A) &rst ixpk= 2492, nxpk= 20, iat= 194, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 198, 199, &end # # 13 LEU HN 13 LEU HB- 4.50 (# 2493:20 Unique 2.36, 2.91 A) &rst ixpk= 2493, nxpk= 20, iat= 194, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 198, 199, &end # # 48 ALA HN 13 LEU HB+ 5.50 (# 2494:20 Unique 2.98, 3.35 A) &rst ixpk= 2494, nxpk= 20, iat= 771, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 198, 199, &end # # 48 ALA HN 13 LEU HB- 5.50 (# 2495:20 Unique 2.98, 3.35 A) &rst ixpk= 2495, nxpk= 20, iat= 771, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 198, 199, &end # # 14 THR HN 14 THR HB 5.50 (# 2496:20 Unique 3.69, 3.79 A) &rst ixpk= 2496, nxpk= 20, iat= 213, 217, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 76 MET HG+ 76 MET HA 3.50 (# 2497:20 Unique 2.50, 2.81 A) &rst ixpk= 2497, nxpk= 20, iat= -1,1198, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1203,1204, &end # # 0 AMB 20-2:2498 36 LYS HB- 4.50 (# 2498:20 Single Ambig) &rst ixpk= 2498, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 572, 573, 572, 573, igr2= 563, 564, &end # # 0 AMB 20-2:2499 0 AMB 20-1:2499 3.50 (# 2499:20 Double Ambig) &rst ixpk= 2499, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 483, 430, igr2= 488, 489, 488, 489, 488, 489, &end # # 39 ARG HN 39 ARG HB- 4.50 (# 2500:20 Unique 2.72, 3.21 A) &rst ixpk= 2500, nxpk= 20, iat= 612, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 616, 617, &end # # 49 PHE HA 49 PHE HB+ 4.50 (# 2501:20 Unique 2.48, 2.78 A) &rst ixpk= 2501, nxpk= 20, iat= 783, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 785, 786, &end # # 49 PHE HA 49 PHE HB- 4.50 (# 2502:20 Unique 2.48, 2.78 A) &rst ixpk= 2502, nxpk= 20, iat= 783, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 785, 786, &end # # 0 AMB 20-2:2503 50 VAL HB 4.50 (# 2503:20 Single Ambig) &rst ixpk= 2503, nxpk= 20, iat= -1, 805, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 390, 391, 392, 394, 395, 396, 146, 147, 146, 147, &end # # 11 LEU HB- 50 VAL HB 5.50 (# 2504:20 Unique 2.15, 2.98 A) &rst ixpk= 2504, nxpk= 20, iat= -1, 805, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 159, 160, &end # # 11 LEU HB+ 50 VAL HB 5.50 (# 2505:20 Unique 2.15, 2.98 A) &rst ixpk= 2505, nxpk= 20, iat= -1, 805, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 159, 160, &end # # 50 VAL HB 11 LEU HB+ 5.50 (# 2506:20 Unique 2.15, 2.98 A) &rst ixpk= 2506, nxpk= 20, iat= 805, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 159, 160, &end # # 11 LEU MDX 11 LEU HB- 3.50 (# 2508:20 Unique 2.30, 3.33 A) &rst ixpk= 2508, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 164, 165, 166, 168, 169, 170, igr2= 159, 160, &end # # 53 THR HN 0 AMB 20-1:2510 5.50 (# 2510:20 Single Ambig) &rst ixpk= 2510, nxpk= 20, iat= 852, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr2= 836, 837, 836, 837, &end # # 52 PHE HN 0 AMB 20-1:2511 5.50 (# 2511:20 Single Ambig) &rst ixpk= 2511, nxpk= 20, iat= 832, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr2= 836, 837, 836, 837, &end # # 54 THR HN 0 AMB 20-1:2512 5.50 (# 2512:20 Single Ambig) &rst ixpk= 2512, nxpk= 20, iat= 866, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr2= 836, 837, 836, 837, &end # # 65 LEU MDX 28 LEU HB- 5.50 (# 2516:20 Unique 2.59, 4.60 A) &rst ixpk= 2516, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1=1032,1033,1034,1036,1037,1038, igr2= 432, 433, &end # # 28 LEU HB- 28 LEU HG 3.50 (# 2517:20 Unique 2.51, 2.79 A) &rst ixpk= 2517, nxpk= 20, iat= -1, 435, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 432, 433, &end # # 9 GLN HN 9 GLN HB+ 5.50 (# 2518:20 Unique 2.48, 3.07 A) &rst ixpk= 2518, nxpk= 20, iat= 119, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 123, 124, &end # # 9 GLN HN 9 GLN HB- 4.50 (# 2519:20 Unique 2.48, 3.07 A) &rst ixpk= 2519, nxpk= 20, iat= 119, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 123, 124, &end # # 0 AMB 20-2:2520 53 THR HA 5.50 (# 2520:20 Single Ambig) &rst ixpk= 2520, nxpk= 20, iat= -1, 854, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 836, 837, 836, 837, &end # # 53 THR HG1 53 THR HA 4.50 (# 2521:20 Unique 2.91, 2.98 A) &rst ixpk= 2521, nxpk= 20, iat= 862, 854, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 20-2:2523 0 AMB 20-1:2523 4.50 (# 2523:20 Double Ambig) &rst ixpk= 2523, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 935, 936, 935, 936, 121, igr2= 836, 837, 836, 837, 836, 837, &end # # 24 MET HN 20 THR MG2 4.50 (# 2524:20 Unique 4.62, 5.27 A) &rst ixpk= 2524, nxpk= 20, iat= 364, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 310, 311, 312, &end # # 74 HIS HN 74 HIS HB+ 5.50 (# 2525:20 Unique 2.68, 3.25 A) &rst ixpk= 2525, nxpk= 20, iat=1169, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1173,1174, &end # # 74 HIS HN 74 HIS HB- 5.50 (# 2526:20 Unique 2.68, 3.25 A) &rst ixpk= 2526, nxpk= 20, iat=1169, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1173,1174, &end # # 0 AMB 20-2:2527 78 ILE MD1 4.50 (# 2527:20 Single Ambig) &rst ixpk= 2527, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1=1203,1204,1203,1204, igr2=1248,1249,1250, &end # # 44 ARG HN 44 ARG HB- 5.50 (# 2529:20 Unique 2.27, 3.10 A) &rst ixpk= 2529, nxpk= 20, iat= 699, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 703, 704, &end # # 44 ARG HN 44 ARG HB+ 5.50 (# 2530:20 Unique 2.27, 3.10 A) &rst ixpk= 2530, nxpk= 20, iat= 699, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 703, 704, &end # # 41 VAL MGY 44 ARG HB+ 4.50 (# 2531:20 Unique 2.43, 5.04 A) &rst ixpk= 2531, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 661, 662, 663, 665, 666, 667, igr2= 703, 704, &end # # 0 AMB 20-2:2532 0 AMB 20-1:2532 4.50 (# 2532:20 Double Ambig) &rst ixpk= 2532, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.88, r4=10.38, igr1= 661, 662, 663, 665, 666, 667, 661, 662, 663, 665, 666, 667, 563, 564, igr2= 703, 704, 821, 822, 821, 822, 585, 586, &end # # 47 ILE MD1 44 ARG HB- 5.50 (# 2533:20 Unique 2.31, 3.13 A) &rst ixpk= 2533, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 765, 766, 767, igr2= 703, 704, &end # # 47 ILE MD1 44 ARG HB+ 5.50 (# 2534:20 Unique 2.31, 3.13 A) &rst ixpk= 2534, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 765, 766, 767, igr2= 703, 704, &end # # 62 LYS HD+ 62 LYS HB- 4.50 (# 2535:20 Unique 2.30, 2.89 A) &rst ixpk= 2535, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 986, 987, igr2= 980, 981, &end # # 74 HIS HA 75 ALA MB 5.50 (# 2539:20 Unique 4.47, 5.03 A) &rst ixpk= 2539, nxpk= 20, iat=1171, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2=1190,1191,1192, &end # # 0 AMB 20-2:2540 22 GLU HA 2.80 (# 2540:20 Single Ambig) &rst ixpk= 2540, nxpk= 20, iat= -1, 334, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 336, 337, 600, &end # # 10 ILE MG2 10 ILE HA 4.50 (# 2541:20 Unique 2.46, 3.09 A) &rst ixpk= 2541, nxpk= 20, iat= -1, 138, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 142, 143, 144, &end # # 18 GLU HN 17 PRO HB- 5.50 (# 2542:20 Unique 3.11, 3.55 A) &rst ixpk= 2542, nxpk= 20, iat= 274, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 267, 268, &end # # 40 LEU MDY 40 LEU HA 3.50 (# 2543:20 Unique 2.25, 3.80 A) &rst ixpk= 2543, nxpk= 20, iat= -1, 638, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 645, 646, 647, 649, 650, 651, &end # # 0 AMB 20-2:2544 0 AMB 20-1:2544 2.80 (# 2544:20 Double Ambig) &rst ixpk= 2544, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59, igr1= 415, 416, 415, 416, 415, 416, igr2= 418, 419, 418, 419, 418, 419, &end # # 5 GLN HE2- 82 LYS HG+ 5.50 (# 2546:20 Unique 2.54, 4.49 A) &rst ixpk= 2546, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 72, 73, igr2=1305,1306, &end # # 66 GLN HG+ 62 LYS HE+ 5.50 (# 2547:20 Unique 2.37, 4.43 A) &rst ixpk= 2547, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1049,1050, igr2= 989, 990, &end # # 66 GLN HG+ 62 LYS HE- 5.50 (# 2548:20 Unique 2.37, 4.43 A) &rst ixpk= 2548, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1049,1050, igr2= 989, 990, &end # # 0 AMB 20-2:2549 0 AMB 20-1:2549 5.50 (# 2549:20 Double Ambig) &rst ixpk= 2549, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.49, r4=10.99, igr1= 250, 251, 252, 254, 255, 256, 203, 204, 205, 207, 208, 209, igr2=1200,1201,1200,1201, &end # # 0 AMB 20-2:2550 76 MET HB- 5.50 (# 2550:20 Single Ambig) &rst ixpk= 2550, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.34, r4= 9.84, igr1= 250, 251, 252, 254, 255, 256, 203, 204, 205, 207, 208, 209, igr2=1200,1201, &end # # 70 ILE MD1 76 MET HB+ 4.50 (# 2551:20 Unique 2.27, 4.01 A) &rst ixpk= 2551, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1121,1122,1123, igr2=1200,1201, &end # # 70 ILE MD1 76 MET HB- 4.50 (# 2552:20 Unique 2.27, 4.01 A) &rst ixpk= 2552, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1121,1122,1123, igr2=1200,1201, &end # # 4 GLU HB- 4 GLU HG+ 3.50 (# 2555:20 Unique 2.25, 2.74 A) &rst ixpk= 2555, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 49, 50, igr2= 52, 53, &end # # 4 GLU HB+ 4 GLU HG+ 2.80 (# 2556:20 Unique 2.25, 2.74 A) &rst ixpk= 2556, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 49, 50, igr2= 52, 53, &end # # 4 GLU HB- 4 GLU HG- 4.50 (# 2557:20 Unique 2.25, 2.74 A) &rst ixpk= 2557, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 49, 50, igr2= 52, 53, &end # # 0 AMB 20-2:2558 0 AMB 20-1:2558 2.80 (# 2558:20 Double Ambig) &rst ixpk= 2558, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1= 49, 50, 336, 337, igr2= 52, 53, 339, 340, 339, 340, &end # # 72 PRO HD+ 72 PRO HA 4.50 (# 2559:20 Unique 3.43, 3.74 A) &rst ixpk= 2559, nxpk= 20, iat= -1,1151, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1142,1143, &end # # 72 PRO HD+ 71 THR HB 4.50 (# 2560:20 Unique 2.14, 2.97 A) &rst ixpk= 2560, nxpk= 20, iat= -1,1131, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1142,1143, &end # # 69 LYS HG+ 71 THR HB 5.50 (# 2561:20 Unique 7.28, 8.00 A) &rst ixpk= 2561, nxpk= 20, iat= -1,1131, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1093,1094, &end # # 37 GLU HN 37 GLU HG+ 5.50 (# 2563:20 Unique 3.56, 4.75 A) &rst ixpk= 2563, nxpk= 20, iat= 581, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 588, 589, &end # # 39 ARG HA 39 ARG HB+ 4.50 (# 2564:20 Unique 2.42, 2.78 A) &rst ixpk= 2564, nxpk= 20, iat= 614, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 616, 617, &end # # 38 VAL HN 37 GLU HG+ 4.50 (# 2565:20 Unique 1.76, 2.74 A) &rst ixpk= 2565, nxpk= 20, iat= 596, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 588, 589, &end # # 0 AMB 20-2:2566 78 ILE MD1 3.50 (# 2566:20 Single Ambig) &rst ixpk= 2566, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1=1027,1028,1027,1028, igr2=1248,1249,1250, &end # # 74 HIS HB+ 70 ILE MG2 5.50 (# 2567:20 Unique 4.31, 5.62 A) &rst ixpk= 2567, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1173,1174, igr2=1114,1115,1116, &end # # 74 HIS HB- 70 ILE MG2 5.50 (# 2568:20 Unique 4.31, 5.62 A) &rst ixpk= 2568, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1173,1174, igr2=1114,1115,1116, &end # # 24 MET HG- 70 ILE MG2 5.50 (# 2569:20 Unique 4.78, 6.41 A) &rst ixpk= 2569, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 371, 372, igr2=1114,1115,1116, &end # # 28 LEU MDX 70 ILE MG2 5.50 (# 2570:20 Unique 3.11, 6.23 A) &rst ixpk= 2570, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40, igr1= 437, 438, 439, 441, 442, 443, igr2=1114,1115,1116, &end # # 21 ASN HN 70 ILE MG2 5.50 (# 2572:20 Unique 5.53, 6.25 A) &rst ixpk= 2572, nxpk= 20, iat= 318, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2=1114,1115,1116, &end # # 76 MET HN 70 ILE MG2 5.50 (# 2573:20 Unique 6.43, 6.65 A) &rst ixpk= 2573, nxpk= 20, iat=1196, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2=1114,1115,1116, &end # # 3 THR HB 82 LYS HG- 4.50 (# 2574:20 Unique 2.83, 4.41 A) &rst ixpk= 2574, nxpk= 20, iat= 35, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1305,1306, &end # # 41 VAL HN 40 LEU HG 5.50 (# 2575:20 Unique 4.80, 4.98 A) &rst ixpk= 2575, nxpk= 20, iat= 655, 643, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 71 THR HN 70 ILE HG1- 5.50 (# 2576:20 Unique 4.09, 4.59 A) &rst ixpk= 2576, nxpk= 20, iat=1127, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1118,1119, &end # # 43 ASN HN 41 VAL MGX 5.50 (# 2577:20 Unique 2.67, 5.67 A) &rst ixpk= 2577, nxpk= 20, iat= 685, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 661, 662, 663, 665, 666, 667, &end # # 53 THR HN 54 THR MG2 5.50 (# 2580:20 Unique 5.67, 6.51 A) &rst ixpk= 2580, nxpk= 20, iat= 852, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 872, 873, 874, &end # # 16 LEU HN 20 THR MG2 7.00 (# 2581:20 Unique 6.33, 7.39 A) &rst ixpk= 2581, nxpk= 20, iat= 241, -1, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr2= 310, 311, 312, &end # # 0 AMB 20-2:2582 51 GLU HA 4.50 (# 2582:20 Single Ambig) &rst ixpk= 2582, nxpk= 20, iat= -1, 819, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 821, 822, 821, 822, &end # # 0 AMB 20-2:2583 51 GLU HA 4.50 (# 2583:20 Single Ambig) &rst ixpk= 2583, nxpk= 20, iat= -1, 819, r1= 1.30, r2= 1.80, r3= 5.88, r4= 6.38, igr1= 146, 147, 149, 150, 151, &end # # 51 GLU HG+ 51 GLU HA 5.50 (# 2584:20 Unique 2.48, 2.86 A) &rst ixpk= 2584, nxpk= 20, iat= -1, 819, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 824, 825, &end # # 0 AMB 20-2:2585 51 GLU HA 5.50 (# 2585:20 Single Ambig) &rst ixpk= 2585, nxpk= 20, iat= -1, 819, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 803, 598, &end # # 78 ILE HN 66 GLN HA 4.50 (# 2586:20 Unique 3.78, 3.88 A) &rst ixpk= 2586, nxpk= 20, iat=1235,1044, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 29 PHE HA 50 VAL MGY 5.50 (# 2589:20 Unique 5.18, 6.78 A) &rst ixpk= 2589, nxpk= 20, iat= 449, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 807, 808, 809, 811, 812, 813, &end # # 58 SER HB+ 50 VAL MGY 7.00 (# 2590:20 Unique 5.22, 7.55 A) &rst ixpk= 2590, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.59, r4=11.09, igr1= 935, 936, igr2= 807, 808, 809, 811, 812, 813, &end # # 55 GLU HN 56 LEU MDX 4.50 (# 2591:20 Unique 4.08, 5.96 A) &rst ixpk= 2591, nxpk= 20, iat= 880, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 904, 905, 906, 908, 909, 910, &end # # 31 GLN HE2+ 31 GLN HB+ 4.50 (# 2593:20 Unique 2.52, 3.61 A) &rst ixpk= 2593, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 493, 494, igr2= 485, 486, &end # # 32 PHE HN 31 GLN HB+ 5.50 (# 2594:20 Unique 3.38, 3.92 A) &rst ixpk= 2594, nxpk= 20, iat= 498, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 485, 486, &end # # 25 LEU HN 25 LEU MDY 4.50 (# 2595:20 Unique 3.03, 4.32 A) &rst ixpk= 2595, nxpk= 20, iat= 381, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 390, 391, 392, 394, 395, 396, &end # # 11 LEU HN 11 LEU HG 5.50 (# 2596:20 Unique 2.74, 3.46 A) &rst ixpk= 2596, nxpk= 20, iat= 155, 162, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 70 ILE HN 75 ALA HA 4.50 (# 2597:20 Unique 3.01, 3.09 A) &rst ixpk= 2597, nxpk= 20, iat=1108,1188, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 75 ALA HN 75 ALA HA 4.50 (# 2598:20 Unique 2.90, 2.92 A) &rst ixpk= 2598, nxpk= 20, iat=1186,1188, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 16 LEU HG 16 LEU HB+ 5.50 (# 2599:20 Unique 2.44, 2.75 A) &rst ixpk= 2599, nxpk= 20, iat= 248, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 245, 246, &end # # 16 LEU HG 16 LEU HB- 5.50 (# 2600:20 Unique 2.44, 2.75 A) &rst ixpk= 2600, nxpk= 20, iat= 248, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 245, 246, &end # # 16 LEU HA 16 LEU HB- 5.50 (# 2601:20 Unique 2.36, 2.71 A) &rst ixpk= 2601, nxpk= 20, iat= 243, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 245, 246, &end # # 17 PRO HD+ 16 LEU HB- 5.50 (# 2602:20 Unique 2.30, 3.68 A) &rst ixpk= 2602, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 261, 262, igr2= 245, 246, &end # # 17 PRO HD- 16 LEU HB+ 5.50 (# 2604:20 Unique 2.30, 3.68 A) &rst ixpk= 2604, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 261, 262, igr2= 245, 246, &end # # 17 PRO HD+ 16 LEU HB+ 5.50 (# 2605:20 Unique 2.30, 3.68 A) &rst ixpk= 2605, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 261, 262, igr2= 245, 246, &end # # 68 PHE HD 70 ILE HB 5.50 (# 2606:20 Unique 4.63, 6.71 A) &rst ixpk= 2606, nxpk= 20, iat= -1,1112, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1074,1082, &end # # 17 PRO HD- 70 ILE HB 5.50 (# 2608:20 Unique 2.39, 2.76 A) &rst ixpk= 2608, nxpk= 20, iat= -1,1112, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 261, 262, &end # # 17 PRO HD- 16 LEU MDX 5.50 (# 2609:20 Unique 3.67, 5.49 A) &rst ixpk= 2609, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 261, 262, igr2= 250, 251, 252, 254, 255, 256, &end # # 0 AMB 20-2:2610 16 LEU MDX 3.50 (# 2610:20 Single Ambig) &rst ixpk= 2610, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1=1203,1204,1203,1204, igr2= 250, 251, 252, 254, 255, 256, &end # # 76 MET ME 16 LEU MDX 4.50 (# 2611:20 Unique 2.45, 5.45 A) &rst ixpk= 2611, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1=1207,1208,1209, igr2= 250, 251, 252, 254, 255, 256, &end # # 0 AMB 20-2:2612 11 LEU MDY 3.50 (# 2612:20 Single Ambig) &rst ixpk= 2612, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 980, 981, 162, igr2= 164, 165, 166, 168, 169, 170, &end # # 71 THR HN 70 ILE MD1 4.50 (# 2613:20 Unique 4.56, 5.38 A) &rst ixpk= 2613, nxpk= 20, iat=1127, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1121,1122,1123, &end # # 66 GLN HN 66 GLN HB- 4.50 (# 2616:20 Unique 2.15, 2.84 A) &rst ixpk= 2616, nxpk= 20, iat=1042, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1046,1047, &end # # 66 GLN HE2- 66 GLN HB+ 4.50 (# 2617:20 Unique 3.30, 4.50 A) &rst ixpk= 2617, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1054,1055, igr2=1046,1047, &end # # 81 ALA HN 8 ASN HB- 4.50 (# 2618:20 Unique 3.20, 4.59 A) &rst ixpk= 2618, nxpk= 20, iat=1288, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 109, 110, &end # # 32 PHE HE 64 ALA HA 7.00 (# 2620:20 Unique 5.03, 6.23 A) &rst ixpk= 2620, nxpk= 20, iat= -1,1015, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 508, 512, &end # # 63 GLU HA 64 ALA HA 5.50 (# 2621:20 Unique 4.76, 4.77 A) &rst ixpk= 2621, nxpk= 20, iat=1000,1015, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 20 THR HB 16 LEU HG 7.00 (# 2623:20 Unique 5.51, 5.54 A) &rst ixpk= 2623, nxpk= 20, iat= 308, 248, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 9 GLN HA 10 ILE MD1 7.00 (# 2624:20 Unique 5.00, 7.16 A) &rst ixpk= 2624, nxpk= 20, iat= 121, -1, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr2= 149, 150, 151, &end # # 21 ASN HD2- 24 MET HG+ 5.50 (# 2625:20 Unique 2.44, 5.65 A) &rst ixpk= 2625, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 327, 328, igr2= 371, 372, &end # # 21 ASN HD2- 0 AMB 20-1:2626 5.50 (# 2626:20 Single Ambig) &rst ixpk= 2626, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1= 327, 328, igr2= 371, 372, 354, 355, &end # # 25 LEU MDX 24 MET HG+ 5.50 (# 2627:20 Unique 5.41, 7.41 A) &rst ixpk= 2627, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 390, 391, 392, 394, 395, 396, igr2= 371, 372, &end # # 25 LEU MDX 24 MET HG- 4.50 (# 2628:20 Unique 5.41, 7.41 A) &rst ixpk= 2628, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 390, 391, 392, 394, 395, 396, igr2= 371, 372, &end # # 20 THR MG2 24 MET HG+ 5.50 (# 2630:20 Unique 3.37, 5.11 A) &rst ixpk= 2630, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 310, 311, 312, igr2= 371, 372, &end # # 20 THR MG2 24 MET HG- 5.50 (# 2632:20 Unique 3.37, 5.11 A) &rst ixpk= 2632, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 310, 311, 312, igr2= 371, 372, &end # # 28 LEU MDY 24 MET HG- 5.50 (# 2633:20 Unique 5.59, 7.81 A) &rst ixpk= 2633, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 437, 438, 439, 441, 442, 443, igr2= 371, 372, &end # # 28 LEU MDY 24 MET HG+ 5.50 (# 2634:20 Unique 5.59, 7.81 A) &rst ixpk= 2634, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 437, 438, 439, 441, 442, 443, igr2= 371, 372, &end # # 78 ILE HG1- 76 MET HG+ 4.50 (# 2635:20 Unique 2.31, 3.30 A) &rst ixpk= 2635, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1245,1246, igr2=1203,1204, &end # # 78 ILE HG1- 76 MET HG- 4.50 (# 2636:20 Unique 2.31, 3.30 A) &rst ixpk= 2636, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1245,1246, igr2=1203,1204, &end # # 0 AMB 20-2:2637 76 MET HG- 5.50 (# 2637:20 Single Ambig) &rst ixpk= 2637, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.73, r4= 9.23, igr1=1118,1119,1027,1028,1027,1028,1220,1221, igr2=1203,1204, &end # # 76 MET HA 76 MET HG- 4.50 (# 2638:20 Unique 2.50, 2.81 A) &rst ixpk= 2638, nxpk= 20, iat=1198, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1203,1204, &end # # 76 MET HA 76 MET HG+ 4.50 (# 2639:20 Unique 2.50, 2.81 A) &rst ixpk= 2639, nxpk= 20, iat=1198, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1203,1204, &end # # 0 AMB 20-2:2640 0 AMB 20-1:2640 5.50 (# 2640:20 Double Ambig) &rst ixpk= 2640, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1=1215,1237, igr2=1203,1204,1203,1204, &end # # 0 AMB 20-2:2641 76 MET HG- 4.50 (# 2641:20 Single Ambig) &rst ixpk= 2641, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1215,1237, igr2=1203,1204, &end # # 0 AMB 20-2:2642 0 AMB 20-1:2642 5.50 (# 2642:20 Double Ambig) &rst ixpk= 2642, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=11.00, r4=11.50, igr1=1118,1119,1027,1028,1027,1028,1220,1221, igr2=1203,1204,1203,1204,1203,1204,1203,1204, &end # # 76 MET HG+ 13 LEU MDY 4.50 (# 2643:20 Unique 3.02, 4.89 A) &rst ixpk= 2643, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1=1203,1204, igr2= 203, 204, 205, 207, 208, 209, &end # # 65 LEU MDY 78 ILE MD1 4.50 (# 2644:20 Unique 4.00, 5.90 A) &rst ixpk= 2644, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1=1032,1033,1034,1036,1037,1038, igr2=1248,1249,1250, &end # # 0 AMB 20-2:2645 0 AMB 20-1:2645 2.80 (# 2645:20 Double Ambig) &rst ixpk= 2645, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.41, r4= 6.91, igr1=1220,1221,1220,1221,1220,1221,1305,1306,1305,1306, 1090,1091, igr2=1223,1224,1223,1224,1223,1224,1308,1309,1308,1309, 1096,1097, &end # # 0 AMB 20-2:2646 49 PHE HA 5.50 (# 2646:20 Single Ambig) &rst ixpk= 2646, nxpk= 20, iat= -1, 783, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 791, 795, 459, &end # # 25 LEU HB+ 25 LEU HG 3.50 (# 2647:20 Unique 2.34, 2.70 A) &rst ixpk= 2647, nxpk= 20, iat= -1, 388, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 385, 386, &end # # 76 MET ME 16 LEU HG 7.00 (# 2648:20 Unique 5.41, 6.73 A) &rst ixpk= 2648, nxpk= 20, iat= -1, 248, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr1=1207,1208,1209, &end # # 11 LEU HN 50 VAL HB 4.50 (# 2650:20 Unique 3.14, 3.37 A) &rst ixpk= 2650, nxpk= 20, iat= 155, 805, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 13 LEU HB+ 16 LEU HG 4.50 (# 2651:20 Unique 3.41, 4.24 A) &rst ixpk= 2651, nxpk= 20, iat= -1, 248, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 198, 199, &end # # 29 PHE HE 29 PHE HB+ 5.50 (# 2652:20 Unique 4.65, 5.12 A) &rst ixpk= 2652, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 457, 461, igr2= 451, 452, &end # # 29 PHE HE 29 PHE HB- 5.50 (# 2653:20 Unique 4.65, 5.12 A) &rst ixpk= 2653, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 457, 461, igr2= 451, 452, &end # # 0 AMB 20-2:2654 0 AMB 20-1:2654 2.80 (# 2654:20 Double Ambig) &rst ixpk= 2654, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59, igr1= 278, 279, 278, 279, 278, 279, igr2= 281, 282, 281, 282, 281, 282, &end # # 55 GLU HA 55 GLU HG+ 3.50 (# 2655:20 Unique 2.59, 3.08 A) &rst ixpk= 2655, nxpk= 20, iat= 882, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 887, 888, &end # # 0 AMB 20-2:2656 17 PRO HB- 3.50 (# 2656:20 Single Ambig) &rst ixpk= 2656, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 264, 265, 264, 265, igr2= 267, 268, &end # # 68 PHE HE 68 PHE HA 5.50 (# 2657:20 Unique 4.95, 5.41 A) &rst ixpk= 2657, nxpk= 20, iat= -1,1068, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1076,1080, &end # # 77 LYS HE+ 2 GLN HG+ 4.50 (# 2660:20 Unique 3.73, 5.43 A) &rst ixpk= 2660, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1226,1227, igr2= 21, 22, &end # # 25 LEU HN 25 LEU HB+ 4.50 (# 2661:20 Unique 2.44, 3.07 A) &rst ixpk= 2661, nxpk= 20, iat= 381, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 385, 386, &end # # 8 ASN HA 55 GLU HA 4.50 (# 2662:20 Unique 3.55, 3.71 A) &rst ixpk= 2662, nxpk= 20, iat= 107, 882, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 20-2:2663 0 AMB 20-1:2663 2.80 (# 2663:20 Double Ambig) &rst ixpk= 2663, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 14, 45, igr2= 16, 47, &end # # 29 PHE HA 29 PHE HB+ 4.50 (# 2664:20 Unique 2.48, 2.78 A) &rst ixpk= 2664, nxpk= 20, iat= 449, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 451, 452, &end # # 29 PHE HA 29 PHE HB- 5.50 (# 2665:20 Unique 2.48, 2.78 A) &rst ixpk= 2665, nxpk= 20, iat= 449, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 451, 452, &end # # 50 VAL MGY 29 PHE HB- 4.50 (# 2667:20 Unique 3.17, 4.92 A) &rst ixpk= 2667, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 807, 808, 809, 811, 812, 813, igr2= 451, 452, &end # # 65 LEU MDY 68 PHE HB- 5.50 (# 2668:20 Unique 2.92, 4.77 A) &rst ixpk= 2668, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1=1032,1033,1034,1036,1037,1038, igr2=1070,1071, &end # # 0 AMB 20-2:2669 0 AMB 20-1:2669 4.50 (# 2669:20 Double Ambig) &rst ixpk= 2669, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 862, 834, igr2= 569, 570, 569, 570, &end # # 76 MET HN 0 AMB 20-1:2671 5.50 (# 2671:20 Single Ambig) &rst ixpk= 2671, nxpk= 20, iat=1196, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr2=1096,1097,1090,1091, &end # # 76 MET HN 69 LYS HB- 5.50 (# 2672:20 Unique 5.90, 6.13 A) &rst ixpk= 2672, nxpk= 20, iat=1196, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1090,1091, &end # # 69 LYS HE- 69 LYS HD- 2.80 (# 2674:20 Unique 2.40, 2.63 A) &rst ixpk= 2674, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1=1099,1100, igr2=1096,1097, &end # # 70 ILE HN 69 LYS HG+ 4.50 (# 2679:20 Unique 5.34, 5.60 A) &rst ixpk= 2679, nxpk= 20, iat=1108, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1093,1094, &end # # 70 ILE HN 69 LYS HG- 5.50 (# 2680:20 Unique 5.34, 5.60 A) &rst ixpk= 2680, nxpk= 20, iat=1108, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1093,1094, &end # # 66 GLN HG+ 13 LEU HG 5.50 (# 2684:20 Unique 6.60, 7.99 A) &rst ixpk= 2684, nxpk= 20, iat= -1, 201, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1049,1050, &end # # 72 PRO HA 69 LYS HD+ 4.50 (# 2685:20 Unique 2.47, 3.64 A) &rst ixpk= 2685, nxpk= 20, iat=1151, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1096,1097, &end # # 72 PRO HA 69 LYS HD- 4.50 (# 2686:20 Unique 2.47, 3.64 A) &rst ixpk= 2686, nxpk= 20, iat=1151, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1096,1097, &end # # 76 MET HN 69 LYS HD+ 5.50 (# 2687:20 Unique 4.27, 4.96 A) &rst ixpk= 2687, nxpk= 20, iat=1196, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1096,1097, &end # # 71 THR HN 69 LYS HE- 5.50 (# 2688:20 Unique 6.32, 6.78 A) &rst ixpk= 2688, nxpk= 20, iat=1127, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1099,1100, &end # # 71 THR HN 69 LYS HE+ 5.50 (# 2689:20 Unique 6.32, 6.78 A) &rst ixpk= 2689, nxpk= 20, iat=1127, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1099,1100, &end # # 69 LYS HN 69 LYS HE- 5.50 (# 2690:20 Unique 4.78, 5.46 A) &rst ixpk= 2690, nxpk= 20, iat=1086, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1099,1100, &end # # 69 LYS HN 69 LYS HE+ 5.50 (# 2691:20 Unique 4.78, 5.46 A) &rst ixpk= 2691, nxpk= 20, iat=1086, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1099,1100, &end # # 8 ASN HD2- 8 ASN HB- 5.50 (# 2692:20 Unique 2.24, 3.20 A) &rst ixpk= 2692, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 114, 115, igr2= 109, 110, &end # # 8 ASN HN 8 ASN HB- 5.50 (# 2694:20 Unique 2.72, 3.30 A) &rst ixpk= 2694, nxpk= 20, iat= 105, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 109, 110, &end # # 74 HIS HA 69 LYS HE- 4.50 (# 2695:20 Unique 4.74, 6.37 A) &rst ixpk= 2695, nxpk= 20, iat=1171, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1099,1100, &end # # 74 HIS HA 69 LYS HE+ 5.50 (# 2696:20 Unique 4.74, 6.37 A) &rst ixpk= 2696, nxpk= 20, iat=1171, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1099,1100, &end # # 3 THR HB 0 AMB 20-1:2697 4.50 (# 2697:20 Single Ambig) &rst ixpk= 2697, nxpk= 20, iat= 35, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2=1311,1312,1311,1312, &end # # 55 GLU HG+ 8 ASN HB- 5.50 (# 2702:20 Unique 4.06, 5.31 A) &rst ixpk= 2702, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 887, 888, igr2= 109, 110, &end # # 70 ILE HN 68 PHE HA 7.00 (# 2704:20 Unique 5.19, 5.33 A) &rst ixpk= 2704, nxpk= 20, iat=1108,1068, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 0 AMB 20-2:2706 68 PHE HA 4.50 (# 2706:20 Single Ambig) &rst ixpk= 2706, nxpk= 20, iat= -1,1068, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1088,1188, &end # # 65 LEU HA 68 PHE HA 5.50 (# 2707:20 Unique 4.34, 4.42 A) &rst ixpk= 2707, nxpk= 20, iat=1025,1068, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 32 PHE HZ 68 PHE HB- 7.00 (# 2708:20 Unique 6.73, 7.39 A) &rst ixpk= 2708, nxpk= 20, iat= 510, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr2=1070,1071, &end # # 69 LYS HN 68 PHE HB- 5.50 (# 2709:20 Unique 4.33, 4.38 A) &rst ixpk= 2709, nxpk= 20, iat=1086, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1070,1071, &end # # 69 LYS HN 69 LYS HA 3.50 (# 2710:20 Unique 2.88, 2.89 A) &rst ixpk= 2710, nxpk= 20, iat=1086,1088, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:2712 69 LYS HA 4.50 (# 2712:20 Single Ambig) &rst ixpk= 2712, nxpk= 20, iat= -1,1088, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1099,1100,1173,1174, &end # # 70 ILE HN 69 LYS HB- 4.50 (# 2713:20 Unique 3.91, 4.25 A) &rst ixpk= 2713, nxpk= 20, iat=1108, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1090,1091, &end # # 69 LYS HE+ 69 LYS HG- 5.50 (# 2715:20 Unique 2.23, 3.25 A) &rst ixpk= 2715, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1099,1100, igr2=1093,1094, &end # # 0 AMB 20-2:2716 0 AMB 20-1:2716 5.50 (# 2716:20 Double Ambig) &rst ixpk= 2716, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.99, r4=10.49, igr1=1148,1149,1145,1146,1145,1146, igr2=1093,1094,1093,1094,1093,1094, &end # # 82 LYS HG+ 8 ASN HB- 4.50 (# 2717:20 Unique 6.64, 7.75 A) &rst ixpk= 2717, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1305,1306, igr2= 109, 110, &end # # 0 AMB 20-2:2718 0 AMB 20-1:2718 2.80 (# 2718:20 Double Ambig) &rst ixpk= 2718, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94, igr1=1305,1306,1305,1306, igr2=1311,1312,1311,1312, &end # # 75 ALA HN 69 LYS HE+ 5.50 (# 2719:20 Unique 3.43, 4.86 A) &rst ixpk= 2719, nxpk= 20, iat=1186, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1099,1100, &end # # 28 LEU MDY 70 ILE HA 5.50 (# 2721:20 Unique 3.66, 5.22 A) &rst ixpk= 2721, nxpk= 20, iat= -1,1110, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 437, 438, 439, 441, 442, 443, &end # # 0 AMB 20-2:2722 70 ILE HA 4.50 (# 2722:20 Single Ambig) &rst ixpk= 2722, nxpk= 20, iat= -1,1110, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1090,1091,1093,1094, &end # # 0 AMB 20-2:2723 70 ILE HA 5.50 (# 2723:20 Single Ambig) &rst ixpk= 2723, nxpk= 20, iat= -1,1110, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69, igr1= 310, 311, 312,1093,1094, &end # # 25 LEU HA 70 ILE HA 7.00 (# 2724:20 Unique 7.47, 7.85 A) &rst ixpk= 2724, nxpk= 20, iat= 383,1110, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 17 PRO HD+ 70 ILE HB 5.50 (# 2726:20 Unique 2.39, 2.76 A) &rst ixpk= 2726, nxpk= 20, iat= -1,1112, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 261, 262, &end # # 16 LEU MDX 70 ILE HB 4.50 (# 2727:20 Unique 5.23, 6.78 A) &rst ixpk= 2727, nxpk= 20, iat= -1,1112, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 250, 251, 252, 254, 255, 256, &end # # 28 LEU MDY 70 ILE HG1- 5.50 (# 2728:20 Unique 2.97, 5.32 A) &rst ixpk= 2728, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 437, 438, 439, 441, 442, 443, igr2=1118,1119, &end # # 28 LEU MDY 70 ILE HG1+ 5.50 (# 2729:20 Unique 2.97, 5.32 A) &rst ixpk= 2729, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 437, 438, 439, 441, 442, 443, igr2=1118,1119, &end # # 25 LEU MDX 70 ILE HG1- 4.50 (# 2730:20 Unique 3.58, 6.39 A) &rst ixpk= 2730, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 390, 391, 392, 394, 395, 396, igr2=1118,1119, &end # # 25 LEU MDX 70 ILE HG1+ 4.50 (# 2731:20 Unique 3.58, 6.39 A) &rst ixpk= 2731, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 390, 391, 392, 394, 395, 396, igr2=1118,1119, &end # # 70 ILE HN 70 ILE HG1- 4.50 (# 2733:20 Unique 2.13, 2.92 A) &rst ixpk= 2733, nxpk= 20, iat=1108, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1118,1119, &end # # 76 MET HN 70 ILE HG1- 5.50 (# 2734:20 Unique 2.94, 3.82 A) &rst ixpk= 2734, nxpk= 20, iat=1196, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1118,1119, &end # # 0 AMB 20-2:2735 0 AMB 20-1:2735 5.50 (# 2735:20 Double Ambig) &rst ixpk= 2735, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.07, r4= 8.57, igr1= 467,1066, igr2= 432, 433,1121,1122,1123, &end # # 69 LYS HB+ 70 ILE MG2 5.50 (# 2736:20 Unique 6.84, 7.73 A) &rst ixpk= 2736, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1090,1091, igr2=1114,1115,1116, &end # # 0 AMB 20-2:2737 70 ILE MG2 4.50 (# 2737:20 Single Ambig) &rst ixpk= 2737, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 368, 369,1200,1201, igr2=1114,1115,1116, &end # # 17 PRO HA 70 ILE MG2 5.50 (# 2739:20 Unique 6.06, 6.75 A) &rst ixpk= 2739, nxpk= 20, iat= 270, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2=1114,1115,1116, &end # # 0 AMB 20-2:2740 70 ILE MG2 5.50 (# 2740:20 Single Ambig) &rst ixpk= 2740, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 308, 366, igr2=1114,1115,1116, &end # # 4 GLU HN 3 THR MG2 5.50 (# 2748:20 Unique 2.02, 4.20 A) &rst ixpk= 2748, nxpk= 20, iat= 45, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 37, 38, 39, &end # # 0 AMB 20-2:2750 71 THR MG2 5.50 (# 2750:20 Single Ambig) &rst ixpk= 2750, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 267, 268, 293, 294, igr2=1133,1134,1135, &end # # 0 AMB 20-2:2751 0 AMB 20-1:2751 4.50 (# 2751:20 Double Ambig) &rst ixpk= 2751, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.75, r4= 9.25, igr1= 904, 905, 906, 908, 909, 910,1121,1122,1123, igr2= 872, 873, 874,1133,1134,1135, &end # # 69 LYS HE+ 72 PRO HA 5.50 (# 2752:20 Unique 2.72, 4.06 A) &rst ixpk= 2752, nxpk= 20, iat= -1,1151, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1099,1100, &end # # 74 HIS HN 72 PRO HA 4.50 (# 2756:20 Unique 3.56, 4.03 A) &rst ixpk= 2756, nxpk= 20, iat=1169,1151, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 20-2:2757 0 AMB 20-1:2757 4.50 (# 2757:20 Double Ambig) &rst ixpk= 2757, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1= 706, 707, 706, 707, igr2= 703, 704, 703, 704, &end # # 72 PRO HD+ 72 PRO HB- 4.50 (# 2761:20 Unique 2.83, 3.68 A) &rst ixpk= 2761, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1142,1143, igr2=1148,1149, &end # # 0 AMB 20-2:2762 0 AMB 20-1:2762 5.50 (# 2762:20 Double Ambig) &rst ixpk= 2762, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1=1131, 638,1129, igr2=1148,1149, 703, 704, &end # # 57 GLN HE2- 33 PRO HB+ 5.50 (# 2763:20 Unique 4.17, 6.06 A) &rst ixpk= 2763, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 926, 927, igr2= 525, 526, &end # # 44 ARG HE 44 ARG HB+ 5.50 (# 2764:20 Unique 1.96, 2.87 A) &rst ixpk= 2764, nxpk= 20, iat= 712, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 703, 704, &end # # 46 ASP HN 44 ARG HB+ 5.50 (# 2765:20 Unique 2.42, 3.60 A) &rst ixpk= 2765, nxpk= 20, iat= 740, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 703, 704, &end # # 0 AMB 20-2:2767 0 AMB 20-1:2767 4.50 (# 2767:20 Double Ambig) &rst ixpk= 2767, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1161,1162,1163,1093,1094, igr2=1148,1149,1148,1149, &end # # 8 ASN HN 7 PRO HG+ 5.50 (# 2769:20 Unique 4.78, 5.24 A) &rst ixpk= 2769, nxpk= 20, iat= 105, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 95, 96, &end # # 0 AMB 20-2:2771 72 PRO HD- 3.50 (# 2771:20 Single Ambig) &rst ixpk= 2771, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1=1145,1146,1145,1146,1148,1149, igr2=1142,1143, &end # # 72 PRO HB+ 72 PRO HD+ 5.50 (# 2772:20 Unique 2.83, 3.68 A) &rst ixpk= 2772, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1148,1149, igr2=1142,1143, &end # # 72 PRO HA 72 PRO HD+ 5.50 (# 2774:20 Unique 3.43, 3.74 A) &rst ixpk= 2774, nxpk= 20, iat=1151, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1142,1143, &end # # 72 PRO HA 72 PRO HD- 5.50 (# 2775:20 Unique 3.43, 3.74 A) &rst ixpk= 2775, nxpk= 20, iat=1151, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1142,1143, &end # # 0 AMB 20-2:2779 38 VAL MGX 4.50 (# 2779:20 Single Ambig) &rst ixpk= 2779, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 616, 617, 585, 586, igr2= 602, 603, 604, 606, 607, 608, &end # # 17 PRO HD- 74 HIS HA 5.50 (# 2784:20 Unique 4.32, 5.45 A) &rst ixpk= 2784, nxpk= 20, iat= -1,1171, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 261, 262, &end # # 69 LYS HD- 75 ALA HA 4.50 (# 2788:20 Unique 2.29, 2.96 A) &rst ixpk= 2788, nxpk= 20, iat= -1,1188, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1096,1097, &end # # 0 AMB 20-2:2793 75 ALA MB 5.50 (# 2793:20 Single Ambig) &rst ixpk= 2793, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1=1226,1227,1217,1218, igr2=1190,1191,1192, &end # # 16 LEU MDX 76 MET HA 4.50 (# 2795:20 Unique 2.61, 5.14 A) &rst ixpk= 2795, nxpk= 20, iat= -1,1198, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 250, 251, 252, 254, 255, 256, &end # # 25 LEU MDX 25 LEU HA 4.50 (# 2796:20 Unique 2.20, 3.68 A) &rst ixpk= 2796, nxpk= 20, iat= -1, 383, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 390, 391, 392, 394, 395, 396, &end # # 0 AMB 20-2:2797 0 AMB 20-1:2797 4.50 (# 2797:20 Double Ambig) &rst ixpk= 2797, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 385, 386,1220,1221, igr2= 383,1198, &end # # 15 ASN HD2- 76 MET HA 5.50 (# 2798:20 Unique 4.19, 5.06 A) &rst ixpk= 2798, nxpk= 20, iat= -1,1198, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 236, 237, &end # # 0 AMB 20-2:2799 76 MET HA 5.50 (# 2799:20 Single Ambig) &rst ixpk= 2799, nxpk= 20, iat= -1,1198, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 213,1059, &end # # 75 ALA HA 76 MET HB- 5.50 (# 2800:20 Unique 4.40, 4.52 A) &rst ixpk= 2800, nxpk= 20, iat=1188, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1200,1201, &end # # 76 MET ME 76 MET HB- 4.50 (# 2802:20 Unique 2.22, 3.58 A) &rst ixpk= 2802, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1207,1208,1209, igr2=1200,1201, &end # # 0 AMB 20-2:2803 76 MET HB- 5.50 (# 2803:20 Single Ambig) &rst ixpk= 2803, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.07, r4= 8.57, igr1=1245,1246, 245, 246,1239, igr2=1200,1201, &end # # 70 ILE HG1- 76 MET HB- 5.50 (# 2804:20 Unique 2.24, 3.60 A) &rst ixpk= 2804, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1118,1119, igr2=1200,1201, &end # # 76 MET ME 76 MET HG+ 4.50 (# 2807:20 Unique 2.60, 3.74 A) &rst ixpk= 2807, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1207,1208,1209, igr2=1203,1204, &end # # 76 MET ME 76 MET HG- 4.50 (# 2808:20 Unique 2.60, 3.74 A) &rst ixpk= 2808, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1207,1208,1209, igr2=1203,1204, &end # # 0 AMB 20-2:2810 0 AMB 20-1:2810 4.50 (# 2810:20 Double Ambig) &rst ixpk= 2810, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1=1188,1088, igr2=1061,1062,1061,1062, &end # # 44 ARG HN 41 VAL HA 4.50 (# 2811:20 Unique 4.60, 4.95 A) &rst ixpk= 2811, nxpk= 20, iat= 699, 657, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 4 GLU HG- 79 THR HA 4.50 (# 2812:20 Unique 2.63, 6.59 A) &rst ixpk= 2812, nxpk= 20, iat= -1,1256, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 52, 53, &end # # 0 AMB 20-2:2813 0 AMB 20-1:2813 4.50 (# 2813:20 Double Ambig) &rst ixpk= 2813, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 675, 676, 49, 50, igr2= 657,1256, &end # # 47 ILE MD1 41 VAL HB 3.50 (# 2815:20 Unique 2.23, 3.13 A) &rst ixpk= 2815, nxpk= 20, iat= -1, 659, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 765, 766, 767, &end # # 48 ALA HN 0 AMB 20-1:2816 5.50 (# 2816:20 Single Ambig) &rst ixpk= 2816, nxpk= 20, iat= 771, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr2= 661, 662, 663, 665, 666, 667, 661, 662, 663, 665, 666, 667, &end # # 44 ARG HN 0 AMB 20-1:2817 5.50 (# 2817:20 Single Ambig) &rst ixpk= 2817, nxpk= 20, iat= 699, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr2= 661, 662, 663, 665, 666, 667, 661, 662, 663, 665, 666, 667, &end # # 12 PHE HZ 0 AMB 20-1:2818 4.50 (# 2818:20 Single Ambig) &rst ixpk= 2818, nxpk= 20, iat= 186, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr2= 661, 662, 663, 665, 666, 667, 661, 662, 663, 665, 666, 667, &end # # 48 ALA HA 0 AMB 20-1:2820 3.50 (# 2820:20 Single Ambig) &rst ixpk= 2820, nxpk= 20, iat= 773, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr2= 661, 662, 663, 665, 666, 667, 661, 662, 663, 665, 666, 667, &end # # 0 AMB 20-2:2821 0 AMB 20-1:2821 5.50 (# 2821:20 Double Ambig) &rst ixpk= 2821, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.49, r4=10.99, igr1= 785, 786, 785, 786, igr2= 661, 662, 663, 665, 666, 667, 661, 662, 663, 665, 666, 667, &end # # 47 ILE MG2 41 VAL MGX 4.50 (# 2823:20 Unique 5.29, 7.38 A) &rst ixpk= 2823, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 758, 759, 760, igr2= 661, 662, 663, 665, 666, 667, &end # # 44 ARG HB+ 41 VAL MGX 4.50 (# 2824:20 Unique 2.43, 5.04 A) &rst ixpk= 2824, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 703, 704, igr2= 661, 662, 663, 665, 666, 667, &end # # 0 AMB 20-2:2827 41 VAL MGX 5.50 (# 2827:20 Single Ambig) &rst ixpk= 2827, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.34, r4= 9.84, igr1= 689, 690, 689, 690, igr2= 661, 662, 663, 665, 666, 667, &end # # 44 ARG HD- 41 VAL MGX 5.50 (# 2828:20 Unique 3.03, 6.65 A) &rst ixpk= 2828, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 709, 710, igr2= 661, 662, 663, 665, 666, 667, &end # # 44 ARG HD+ 41 VAL MGX 5.50 (# 2829:20 Unique 3.03, 6.65 A) &rst ixpk= 2829, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 709, 710, igr2= 661, 662, 663, 665, 666, 667, &end # # 49 PHE HE 41 VAL MGX 4.50 (# 2830:20 Unique 2.47, 6.40 A) &rst ixpk= 2830, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 791, 795, igr2= 661, 662, 663, 665, 666, 667, &end # # 0 AMB 20-2:2831 41 VAL MGX 4.50 (# 2831:20 Single Ambig) &rst ixpk= 2831, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 789, 797, 184, 188, igr2= 661, 662, 663, 665, 666, 667, &end # # 41 VAL HN 41 VAL MGX 3.50 (# 2832:20 Unique 2.25, 4.03 A) &rst ixpk= 2832, nxpk= 20, iat= 655, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 661, 662, 663, 665, 666, 667, &end # # 42 PRO HD- 42 PRO HA 5.50 (# 2833:20 Unique 3.37, 3.79 A) &rst ixpk= 2833, nxpk= 20, iat= -1, 681, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 672, 673, &end # # 43 ASN HB+ 42 PRO HA 5.50 (# 2834:20 Unique 4.44, 5.21 A) &rst ixpk= 2834, nxpk= 20, iat= -1, 681, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 689, 690, &end # # 40 LEU HG 42 PRO HA 5.50 (# 2835:20 Unique 6.33, 7.05 A) &rst ixpk= 2835, nxpk= 20, iat= 643, 681, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 20-2:2836 42 PRO HA 5.50 (# 2836:20 Single Ambig) &rst ixpk= 2836, nxpk= 20, iat= -1, 681, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 661, 662, 663, 665, 666, 667, 661, 662, 663, 665, 666, 667, &end # # 41 VAL HA 42 PRO HB+ 5.50 (# 2837:20 Unique 4.72, 5.27 A) &rst ixpk= 2837, nxpk= 20, iat= 657, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 678, 679, &end # # 41 VAL HA 0 AMB 20-1:2838 5.50 (# 2838:20 Single Ambig) &rst ixpk= 2838, nxpk= 20, iat= 657, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr2= 703, 704, 678, 679, &end # # 43 ASN HD2- 42 PRO HB+ 5.50 (# 2839:20 Unique 3.85, 7.99 A) &rst ixpk= 2839, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 694, 695, igr2= 678, 679, &end # # 0 AMB 20-2:2841 0 AMB 20-1:2841 4.50 (# 2841:20 Double Ambig) &rst ixpk= 2841, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.58, r4= 9.08, igr1= 661, 662, 663, 665, 666, 667, 661, 662, 663, 665, 666, 667, igr2= 675, 676, 675, 676, &end # # 0 AMB 20-2:2842 42 PRO HG- 4.50 (# 2842:20 Single Ambig) &rst ixpk= 2842, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 661, 662, 663, 665, 666, 667, 661, 662, 663, 665, 666, 667, igr2= 675, 676, &end # # 42 PRO HA 42 PRO HD- 4.50 (# 2843:20 Unique 3.37, 3.79 A) &rst ixpk= 2843, nxpk= 20, iat= 681, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 672, 673, &end # # 42 PRO HA 42 PRO HD+ 4.50 (# 2844:20 Unique 3.37, 3.79 A) &rst ixpk= 2844, nxpk= 20, iat= 681, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 672, 673, &end # # 45 HIS HA 42 PRO HD- 5.50 (# 2845:20 Unique 6.13, 7.83 A) &rst ixpk= 2845, nxpk= 20, iat= 725, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 672, 673, &end # # 45 HIS HA 42 PRO HD+ 5.50 (# 2846:20 Unique 6.13, 7.83 A) &rst ixpk= 2846, nxpk= 20, iat= 725, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 672, 673, &end # # 43 ASN HN 42 PRO HD- 5.50 (# 2847:20 Unique 3.71, 4.68 A) &rst ixpk= 2847, nxpk= 20, iat= 685, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 672, 673, &end # # 43 ASN HN 42 PRO HD+ 5.50 (# 2848:20 Unique 3.71, 4.68 A) &rst ixpk= 2848, nxpk= 20, iat= 685, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 672, 673, &end # # 41 VAL HN 42 PRO HD- 5.50 (# 2849:20 Unique 3.78, 4.78 A) &rst ixpk= 2849, nxpk= 20, iat= 655, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 672, 673, &end # # 41 VAL HN 42 PRO HD+ 5.50 (# 2850:20 Unique 3.78, 4.78 A) &rst ixpk= 2850, nxpk= 20, iat= 655, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 672, 673, &end # # 45 HIS HN 43 ASN HA 5.50 (# 2851:20 Unique 4.06, 5.74 A) &rst ixpk= 2851, nxpk= 20, iat= 723, 687, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 43 ASN HD2- 43 ASN HA 5.50 (# 2852:20 Unique 2.48, 4.51 A) &rst ixpk= 2852, nxpk= 20, iat= -1, 687, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 694, 695, &end # # 42 PRO HA 43 ASN HA 4.50 (# 2853:20 Unique 4.23, 4.37 A) &rst ixpk= 2853, nxpk= 20, iat= 681, 687, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 42 PRO HB+ 43 ASN HA 5.50 (# 2854:20 Unique 4.68, 5.46 A) &rst ixpk= 2854, nxpk= 20, iat= -1, 687, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 678, 679, &end # # 42 PRO HB- 43 ASN HA 5.50 (# 2856:20 Unique 4.68, 5.46 A) &rst ixpk= 2856, nxpk= 20, iat= -1, 687, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 678, 679, &end # # 43 ASN HD2+ 43 ASN HB+ 4.50 (# 2859:20 Unique 2.19, 3.32 A) &rst ixpk= 2859, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 694, 695, igr2= 689, 690, &end # # 44 ARG HE 44 ARG HB- 4.50 (# 2860:20 Unique 1.96, 2.87 A) &rst ixpk= 2860, nxpk= 20, iat= 712, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 703, 704, &end # # 44 ARG HE 44 ARG HB+ 4.50 (# 2861:20 Unique 1.96, 2.87 A) &rst ixpk= 2861, nxpk= 20, iat= 712, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 703, 704, &end # # 42 PRO HA 42 PRO HB- 3.50 (# 2862:20 Unique 2.31, 2.56 A) &rst ixpk= 2862, nxpk= 20, iat= 681, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 678, 679, &end # # 0 AMB 20-2:2863 44 ARG HB- 4.50 (# 2863:20 Single Ambig) &rst ixpk= 2863, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 706, 707, 706, 707, igr2= 703, 704, &end # # 44 ARG HN 44 ARG HD+ 5.50 (# 2866:20 Unique 3.90, 5.13 A) &rst ixpk= 2866, nxpk= 20, iat= 699, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 709, 710, &end # # 44 ARG HN 44 ARG HD- 5.50 (# 2867:20 Unique 3.90, 5.13 A) &rst ixpk= 2867, nxpk= 20, iat= 699, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 709, 710, &end # # 47 ILE HN 44 ARG HD+ 5.50 (# 2869:20 Unique 5.29, 6.22 A) &rst ixpk= 2869, nxpk= 20, iat= 752, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 709, 710, &end # # 19 GLU HA 18 GLU HA 5.50 (# 2873:20 Unique 4.70, 4.81 A) &rst ixpk= 2873, nxpk= 20, iat= 291, 276, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 17 PRO HA 18 GLU HA 5.50 (# 2874:20 Unique 4.31, 4.40 A) &rst ixpk= 2874, nxpk= 20, iat= 270, 276, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 46 ASP HN 46 ASP HA 5.50 (# 2876:20 Unique 2.82, 2.89 A) &rst ixpk= 2876, nxpk= 20, iat= 740, 742, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 46 ASP HB+ 46 ASP HA 3.50 (# 2879:20 Unique 2.31, 2.49 A) &rst ixpk= 2879, nxpk= 20, iat= -1, 742, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 744, 745, &end # # 46 ASP HB- 46 ASP HA 4.50 (# 2880:20 Unique 2.31, 2.49 A) &rst ixpk= 2880, nxpk= 20, iat= -1, 742, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 744, 745, &end # # 47 ILE MG2 46 ASP HB+ 7.00 (# 2881:20 Unique 2.76, 5.16 A) &rst ixpk= 2881, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr1= 758, 759, 760, igr2= 744, 745, &end # # 47 ILE HN 46 ASP HB- 5.50 (# 2882:20 Unique 2.70, 4.17 A) &rst ixpk= 2882, nxpk= 20, iat= 752, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 744, 745, &end # # 16 LEU HN 46 ASP HB- 5.50 (# 2883:20 Unique 3.19, 4.28 A) &rst ixpk= 2883, nxpk= 20, iat= 241, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 744, 745, &end # # 15 ASN HN 46 ASP HB- 5.50 (# 2884:20 Unique 3.87, 5.11 A) &rst ixpk= 2884, nxpk= 20, iat= 227, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 744, 745, &end # # 15 ASN HN 46 ASP HB+ 5.50 (# 2885:20 Unique 3.87, 5.11 A) &rst ixpk= 2885, nxpk= 20, iat= 227, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 744, 745, &end # # 12 PHE HZ 47 ILE HA 5.50 (# 2886:20 Unique 5.09, 5.21 A) &rst ixpk= 2886, nxpk= 20, iat= 186, 754, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 45 HIS HA 47 ILE HA 7.00 (# 2887:20 Unique 5.32, 5.76 A) &rst ixpk= 2887, nxpk= 20, iat= 725, 754, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 0 AMB 20-2:2888 47 ILE HA 4.50 (# 2888:20 Single Ambig) &rst ixpk= 2888, nxpk= 20, iat= -1, 754, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 773, 229, 243, &end # # 49 PHE HE 47 ILE HB 5.50 (# 2889:20 Unique 5.10, 6.48 A) &rst ixpk= 2889, nxpk= 20, iat= -1, 756, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 791, 795, &end # # 0 AMB 20-2:2890 0 AMB 20-1:2890 4.50 (# 2890:20 Double Ambig) &rst ixpk= 2890, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 880, 655, igr2= 899, 900, 756, &end # # 0 AMB 20-2:2891 47 ILE HG1- 4.50 (# 2891:20 Single Ambig) &rst ixpk= 2891, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 703, 704, 756, igr2= 762, 763, &end # # 44 ARG HB+ 47 ILE HG1- 5.50 (# 2892:20 Unique 2.14, 4.44 A) &rst ixpk= 2892, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 703, 704, igr2= 762, 763, &end # # 14 THR MG2 47 ILE MD1 4.50 (# 2894:20 Unique 4.68, 6.89 A) &rst ixpk= 2894, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 219, 220, 221, igr2= 765, 766, 767, &end # # 25 LEU HG 0 AMB 20-1:2895 4.50 (# 2895:20 Single Ambig) &rst ixpk= 2895, nxpk= 20, iat= 388, -1, r1= 1.30, r2= 1.80, r3= 5.88, r4= 6.38, igr2=1121,1122,1123, 432, 433, &end # # 48 ALA HA 47 ILE MD1 5.50 (# 2897:20 Unique 3.63, 5.29 A) &rst ixpk= 2897, nxpk= 20, iat= 773, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 765, 766, 767, &end # # 0 AMB 20-2:2898 47 ILE MD1 7.00 (# 2898:20 Single Ambig) &rst ixpk= 2898, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr1= 781, 227, igr2= 765, 766, 767, &end # # 44 ARG HE 47 ILE MD1 4.50 (# 2899:20 Unique 2.50, 4.02 A) &rst ixpk= 2899, nxpk= 20, iat= 712, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 765, 766, 767, &end # # 41 VAL HN 47 ILE MD1 5.50 (# 2900:20 Unique 3.34, 4.90 A) &rst ixpk= 2900, nxpk= 20, iat= 655, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 765, 766, 767, &end # # 46 ASP HB- 47 ILE MG2 5.50 (# 2901:20 Unique 2.76, 5.16 A) &rst ixpk= 2901, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 744, 745, igr2= 758, 759, 760, &end # # 46 ASP HB+ 47 ILE MG2 4.50 (# 2902:20 Unique 2.76, 5.16 A) &rst ixpk= 2902, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 744, 745, igr2= 758, 759, 760, &end # # 0 AMB 20-2:2903 47 ILE MG2 4.50 (# 2903:20 Single Ambig) &rst ixpk= 2903, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 229, 773, 243, igr2= 758, 759, 760, &end # # 46 ASP HA 47 ILE MG2 4.50 (# 2904:20 Unique 4.57, 5.43 A) &rst ixpk= 2904, nxpk= 20, iat= 742, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 758, 759, 760, &end # # 12 PHE HD 47 ILE MG2 5.50 (# 2905:20 Unique 6.12, 6.94 A) &rst ixpk= 2905, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 182, 190, igr2= 758, 759, 760, &end # # 47 ILE HN 47 ILE MG2 3.50 (# 2906:20 Unique 2.94, 3.72 A) &rst ixpk= 2906, nxpk= 20, iat= 752, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 758, 759, 760, &end # # 46 ASP HN 47 ILE MG2 5.50 (# 2908:20 Unique 4.02, 5.23 A) &rst ixpk= 2908, nxpk= 20, iat= 740, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 758, 759, 760, &end # # 49 PHE HE 48 ALA HA 5.50 (# 2909:20 Unique 4.58, 6.28 A) &rst ixpk= 2909, nxpk= 20, iat= -1, 773, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 791, 795, &end # # 49 PHE HA 48 ALA HA 4.50 (# 2910:20 Unique 4.59, 4.61 A) &rst ixpk= 2910, nxpk= 20, iat= 783, 773, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 47 ILE HA 0 AMB 20-1:2911 4.50 (# 2911:20 Single Ambig) &rst ixpk= 2911, nxpk= 20, iat= 754, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 773, 243, &end # # 0 AMB 20-2:2912 0 AMB 20-1:2912 5.50 (# 2912:20 Double Ambig) &rst ixpk= 2912, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1=1173,1174, 785, 786, igr2= 243, 773, &end # # 0 AMB 20-2:2913 48 ALA HA 5.50 (# 2913:20 Single Ambig) &rst ixpk= 2913, nxpk= 20, iat= -1, 773, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 659, 600, &end # # 40 LEU MDY 20 THR MG2 2.80 (# 2915:20 Unique 2.99, 5.51 A) &rst ixpk= 2915, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr1= 645, 646, 647, 649, 650, 651, igr2= 310, 311, 312, &end # # 0 AMB 20-2:2916 20 THR MG2 2.80 (# 2916:20 Single Ambig) &rst ixpk= 2916, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, igr1= 264, 265, 264, 265, 643, igr2= 310, 311, 312, &end # # 24 MET HG- 20 THR MG2 4.50 (# 2917:20 Unique 3.37, 5.11 A) &rst ixpk= 2917, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 371, 372, igr2= 310, 311, 312, &end # # 16 LEU HA 20 THR MG2 4.50 (# 2918:20 Unique 4.81, 5.92 A) &rst ixpk= 2918, nxpk= 20, iat= 243, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 310, 311, 312, &end # # 19 GLU HN 20 THR MG2 5.50 (# 2919:20 Unique 6.87, 7.18 A) &rst ixpk= 2919, nxpk= 20, iat= 289, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 310, 311, 312, &end # # 22 GLU HN 20 THR MG2 5.50 (# 2920:20 Unique 4.89, 6.05 A) &rst ixpk= 2920, nxpk= 20, iat= 332, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 310, 311, 312, &end # # 77 LYS HN 13 LEU HA 5.50 (# 2921:20 Unique 4.52, 4.59 A) &rst ixpk= 2921, nxpk= 20, iat=1213, 196, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 47 ILE HA 13 LEU HA 5.50 (# 2922:20 Unique 5.23, 5.31 A) &rst ixpk= 2922, nxpk= 20, iat= 754, 196, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 77 LYS HB- 13 LEU HA 4.50 (# 2923:20 Unique 4.95, 5.68 A) &rst ixpk= 2923, nxpk= 20, iat= -1, 196, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1217,1218, &end # # 48 ALA MB 13 LEU HA 5.50 (# 2924:20 Unique 5.04, 6.27 A) &rst ixpk= 2924, nxpk= 20, iat= -1, 196, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 775, 776, 777, &end # # 0 AMB 20-2:2926 0 AMB 20-1:2926 4.50 (# 2926:20 Double Ambig) &rst ixpk= 2926, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.84, r4= 8.34, igr1= 807, 808, 809, 811, 812, 813, 248, igr2= 198, 199, 159, 160, &end # # 48 ALA MB 13 LEU HB- 5.50 (# 2927:20 Unique 2.32, 3.75 A) &rst ixpk= 2927, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 775, 776, 777, igr2= 198, 199, &end # # 69 LYS HN 69 LYS HD- 3.50 (# 2928:20 Unique 3.09, 3.88 A) &rst ixpk= 2928, nxpk= 20, iat=1086, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1096,1097, &end # # 49 PHE HA 13 LEU HG 7.00 (# 2930:20 Unique 5.95, 6.22 A) &rst ixpk= 2930, nxpk= 20, iat= 783, 201, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 11 LEU HB+ 13 LEU MDX 4.50 (# 2932:20 Unique 2.61, 4.74 A) &rst ixpk= 2932, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 159, 160, igr2= 203, 204, 205, 207, 208, 209, &end # # 0 AMB 20-2:2933 13 LEU MDX 5.50 (# 2933:20 Single Ambig) &rst ixpk= 2933, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.34, r4= 9.84, igr1=1200,1201, 451, 452, igr2= 203, 204, 205, 207, 208, 209, &end # # 0 AMB 20-2:2934 0 AMB 20-1:2934 5.50 (# 2934:20 Double Ambig) &rst ixpk= 2934, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=11.22, r4=11.72, igr1= 322, 323, 946, 947, 946, 947, igr2= 645, 646, 647, 649, 650, 651, 904, 905, 906, 908, 909, 910, &end # # 62 LYS HA 13 LEU MDX 5.50 (# 2935:20 Unique 5.15, 6.96 A) &rst ixpk= 2935, nxpk= 20, iat= 978, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 203, 204, 205, 207, 208, 209, &end # # 66 GLN HA 13 LEU MDX 5.50 (# 2936:20 Unique 6.69, 7.99 A) &rst ixpk= 2936, nxpk= 20, iat=1044, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 203, 204, 205, 207, 208, 209, &end # # 0 AMB 20-2:2937 13 LEU MDX 4.50 (# 2937:20 Single Ambig) &rst ixpk= 2937, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 383,1198, igr2= 203, 204, 205, 207, 208, 209, &end # # 48 ALA HA 13 LEU MDX 5.50 (# 2938:20 Unique 5.86, 7.21 A) &rst ixpk= 2938, nxpk= 20, iat= 773, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 203, 204, 205, 207, 208, 209, &end # # 50 VAL HA 13 LEU MDX 4.50 (# 2939:20 Unique 5.14, 6.41 A) &rst ixpk= 2939, nxpk= 20, iat= 803, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 203, 204, 205, 207, 208, 209, &end # # 49 PHE HA 13 LEU MDX 5.50 (# 2940:20 Unique 3.46, 5.35 A) &rst ixpk= 2940, nxpk= 20, iat= 783, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 203, 204, 205, 207, 208, 209, &end # # 21 ASN HN 40 LEU MDX 4.50 (# 2941:20 Unique 3.62, 5.46 A) &rst ixpk= 2941, nxpk= 20, iat= 318, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 645, 646, 647, 649, 650, 651, &end # # 29 PHE HD 13 LEU MDX 5.50 (# 2943:20 Unique 4.37, 6.26 A) &rst ixpk= 2943, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 455, 463, igr2= 203, 204, 205, 207, 208, 209, &end # # 79 THR HN 13 LEU MDY 5.50 (# 2944:20 Unique 3.14, 5.77 A) &rst ixpk= 2944, nxpk= 20, iat=1254, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 203, 204, 205, 207, 208, 209, &end # # 29 PHE HD 13 LEU MDY 5.50 (# 2945:20 Unique 4.37, 6.26 A) &rst ixpk= 2945, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 455, 463, igr2= 203, 204, 205, 207, 208, 209, &end # # 29 PHE HE 13 LEU MDY 5.50 (# 2946:20 Unique 2.34, 4.59 A) &rst ixpk= 2946, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 457, 461, igr2= 203, 204, 205, 207, 208, 209, &end # # 50 VAL HA 13 LEU MDY 5.50 (# 2949:20 Unique 5.14, 6.41 A) &rst ixpk= 2949, nxpk= 20, iat= 803, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 203, 204, 205, 207, 208, 209, &end # # 0 AMB 20-2:2950 13 LEU MDY 5.50 (# 2950:20 Single Ambig) &rst ixpk= 2950, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.34, r4= 9.84, igr1=1200,1201, 451, 452, igr2= 203, 204, 205, 207, 208, 209, &end # # 0 AMB 20-2:2951 0 AMB 20-1:2951 4.50 (# 2951:20 Double Ambig) &rst ixpk= 2951, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 126, 127, 126, 127, 744, 745, 921, 922, 921, 922, igr2= 868, 215, &end # # 47 ILE HA 14 THR HB 5.50 (# 2953:20 Unique 4.54, 4.78 A) &rst ixpk= 2953, nxpk= 20, iat= 754, 217, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 46 ASP HA 14 THR HB 7.00 (# 2954:20 Unique 6.69, 7.12 A) &rst ixpk= 2954, nxpk= 20, iat= 742, 217, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 15 ASN HB- 14 THR HB 5.50 (# 2956:20 Unique 3.54, 4.13 A) &rst ixpk= 2956, nxpk= 20, iat= -1, 217, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 231, 232, &end # # 0 AMB 20-2:2957 14 THR HB 5.50 (# 2957:20 Single Ambig) &rst ixpk= 2957, nxpk= 20, iat= -1, 217, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1226,1227,1223,1224,1223,1224, &end # # 0 AMB 20-2:2958 14 THR HB 4.50 (# 2958:20 Single Ambig) &rst ixpk= 2958, nxpk= 20, iat= -1, 217, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1220,1221,1220,1221, &end # # 2 GLN HB- 14 THR MG2 4.50 (# 2959:20 Unique 2.66, 6.78 A) &rst ixpk= 2959, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 18, 19, igr2= 219, 220, 221, &end # # 15 ASN HB+ 14 THR MG2 5.50 (# 2960:20 Unique 5.82, 6.52 A) &rst ixpk= 2960, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 231, 232, igr2= 219, 220, 221, &end # # 15 ASN HD2+ 15 ASN HA 4.50 (# 2964:20 Unique 4.27, 4.44 A) &rst ixpk= 2964, nxpk= 20, iat= -1, 229, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 236, 237, &end # # 0 AMB 20-2:2965 15 ASN HA 5.50 (# 2965:20 Single Ambig) &rst ixpk= 2965, nxpk= 20, iat= -1, 229, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 744, 745,1173,1174, &end # # 14 THR MG2 15 ASN HA 5.50 (# 2966:20 Unique 5.96, 6.58 A) &rst ixpk= 2966, nxpk= 20, iat= -1, 229, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 219, 220, 221, &end # # 0 AMB 20-2:2967 0 AMB 20-1:2967 5.50 (# 2967:20 Double Ambig) &rst ixpk= 2967, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.73, r4= 9.23, igr1=1220,1221,1220,1221, igr2= 231, 232, 231, 232, &end # # 0 AMB 20-2:2968 15 ASN HB- 5.50 (# 2968:20 Single Ambig) &rst ixpk= 2968, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1=1226,1227,1217,1218, igr2= 231, 232, &end # # 77 LYS HE+ 15 ASN HB+ 5.50 (# 2969:20 Unique 2.53, 4.40 A) &rst ixpk= 2969, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1226,1227, igr2= 231, 232, &end # # 0 AMB 20-2:2970 0 AMB 20-1:2970 5.50 (# 2970:20 Double Ambig) &rst ixpk= 2970, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.73, r4= 9.23, igr1=1226,1227,1217,1218, igr2= 231, 232, 231, 232, &end # # 77 LYS HB+ 15 ASN HB- 5.50 (# 2971:20 Unique 2.53, 3.48 A) &rst ixpk= 2971, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1217,1218, igr2= 231, 232, &end # # 14 THR HA 15 ASN HB+ 5.50 (# 2974:20 Unique 4.92, 5.05 A) &rst ixpk= 2974, nxpk= 20, iat= 215, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 231, 232, &end # # 14 THR HA 15 ASN HB- 5.50 (# 2975:20 Unique 4.92, 5.05 A) &rst ixpk= 2975, nxpk= 20, iat= 215, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 231, 232, &end # # 39 ARG HN 48 ALA HA 5.50 (# 2976:20 Unique 4.75, 5.01 A) &rst ixpk= 2976, nxpk= 20, iat= 612, 773, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 20-2:2977 0 AMB 20-1:2977 5.50 (# 2977:20 Double Ambig) &rst ixpk= 2977, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.07, r4= 8.57, igr1= 659,1207,1208,1209, 600, igr2= 773, 243, &end # # 0 AMB 20-2:2978 0 AMB 20-1:2978 4.50 (# 2978:20 Double Ambig) &rst ixpk= 2978, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 198, 199, 198, 199, 201, igr2= 773, 243, &end # # 70 ILE MD1 16 LEU HA 3.50 (# 2979:20 Unique 2.24, 2.89 A) &rst ixpk= 2979, nxpk= 20, iat= -1, 243, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1121,1122,1123, &end # # 16 LEU HB+ 16 LEU HA 4.50 (# 2980:20 Unique 2.36, 2.71 A) &rst ixpk= 2980, nxpk= 20, iat= -1, 243, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 245, 246, &end # # 0 AMB 20-2:2982 17 PRO HA 5.50 (# 2982:20 Single Ambig) &rst ixpk= 2982, nxpk= 20, iat= -1, 270, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1173,1174, 744, 745, &end # # 0 AMB 20-2:2983 17 PRO HA 5.50 (# 2983:20 Single Ambig) &rst ixpk= 2983, nxpk= 20, iat= -1, 270, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 243, 229, &end # # 46 ASP HA 17 PRO HA 5.50 (# 2984:20 Unique 4.34, 4.67 A) &rst ixpk= 2984, nxpk= 20, iat= 742, 270, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 71 THR HN 17 PRO HA 5.50 (# 2987:20 Unique 6.61, 6.85 A) &rst ixpk= 2987, nxpk= 20, iat=1127, 270, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 71 THR HN 17 PRO HA 5.50 (# 2988:20 Unique 6.61, 6.85 A) &rst ixpk= 2988, nxpk= 20, iat=1127, 270, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 19 GLU HN 17 PRO HA 4.50 (# 2989:20 Unique 3.85, 3.96 A) &rst ixpk= 2989, nxpk= 20, iat= 289, 270, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 20-2:2993 17 PRO HB- 4.50 (# 2993:20 Single Ambig) &rst ixpk= 2993, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 278, 279, 278, 279, 245, 246, igr2= 267, 268, &end # # 0 AMB 20-2:2994 0 AMB 20-1:2994 3.50 (# 2994:20 Double Ambig) &rst ixpk= 2994, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 278, 279, 278, 279, 245, 246, igr2= 267, 268, 267, 268, 267, 268, &end # # 0 AMB 20-2:2998 0 AMB 20-1:2998 5.50 (# 2998:20 Double Ambig) &rst ixpk= 2998, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=12.04, r4=12.54, igr1= 281, 282, 281, 282, 281, 282, 368, 369,1207,1208, 1209, igr2= 264, 265, 264, 265, 264, 265, 264, 265, 264, 265, &end # # 32 PHE HE 62 LYS HA 7.00 (# 3001:20 Unique 6.45, 7.22 A) &rst ixpk= 3001, nxpk= 20, iat= -1, 978, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 508, 512, &end # # 59 ASN HA 62 LYS HA 5.50 (# 3002:20 Unique 5.18, 5.34 A) &rst ixpk= 3002, nxpk= 20, iat= 944, 978, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 45 HIS HB- 0 AMB 20-1:3005 4.50 (# 3005:20 Single Ambig) &rst ixpk= 3005, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 727, 728, igr2= 278, 279, 278, 279, &end # # 32 PHE HZ 31 GLN HB+ 5.50 (# 3007:20 Unique 3.44, 4.29 A) &rst ixpk= 3007, nxpk= 20, iat= 510, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 485, 486, &end # # 55 GLU HN 55 GLU HG+ 4.50 (# 3008:20 Unique 1.90, 2.85 A) &rst ixpk= 3008, nxpk= 20, iat= 880, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 887, 888, &end # # 18 GLU HN 0 AMB 20-1:3009 2.80 (# 3009:20 Single Ambig) &rst ixpk= 3009, nxpk= 20, iat= 274, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr2= 281, 282, 281, 282, &end # # 17 PRO HA 0 AMB 20-1:3010 4.50 (# 3010:20 Single Ambig) &rst ixpk= 3010, nxpk= 20, iat= 270, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2= 281, 282, 281, 282, &end # # 0 AMB 20-2:3011 0 AMB 20-1:3011 2.80 (# 3011:20 Double Ambig) &rst ixpk= 3011, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94, igr1= 126, 127, 126, 127, igr2= 887, 888, 887, 888, &end # # 62 LYS HD- 63 GLU HG- 4.50 (# 3012:20 Unique 2.60, 5.46 A) &rst ixpk= 3012, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 986, 987, igr2=1005,1006, &end # # 18 GLU HA 19 GLU HA 4.50 (# 3013:20 Unique 4.70, 4.81 A) &rst ixpk= 3013, nxpk= 20, iat= 276, 291, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 20 THR MG2 19 GLU HB+ 7.00 (# 3016:20 Unique 6.21, 7.49 A) &rst ixpk= 3016, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr1= 310, 311, 312, igr2= 293, 294, &end # # 43 ASN HB+ 42 PRO HG- 5.50 (# 3018:20 Unique 3.90, 5.69 A) &rst ixpk= 3018, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 689, 690, igr2= 675, 676, &end # # 42 PRO HD- 42 PRO HG- 4.50 (# 3020:20 Unique 2.32, 2.61 A) &rst ixpk= 3020, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 672, 673, igr2= 675, 676, &end # # 6 PRO HD+ 7 PRO HG+ 7.00 (# 3021:20 Unique 7.24, 7.97 A) &rst ixpk= 3021, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32, igr1= 78, 79, igr2= 95, 96, &end # # 71 THR HB 19 GLU HB+ 7.00 (# 3022:20 Unique 5.93, 7.28 A) &rst ixpk= 3022, nxpk= 20, iat=1131, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr2= 293, 294, &end # # 34 GLY HA- 33 PRO HG- 4.50 (# 3023:20 Unique 4.29, 5.88 A) &rst ixpk= 3023, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 534, 535, igr2= 522, 523, &end # # 20 THR HN 0 AMB 20-1:3027 4.50 (# 3027:20 Single Ambig) &rst ixpk= 3027, nxpk= 20, iat= 304, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2= 296, 297, 296, 297, &end # # 17 PRO HA 0 AMB 20-1:3029 4.50 (# 3029:20 Single Ambig) &rst ixpk= 3029, nxpk= 20, iat= 270, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2= 296, 297, 296, 297, &end # # 0 AMB 20-2:3031 20 THR HA 5.50 (# 3031:20 Single Ambig) &rst ixpk= 3031, nxpk= 20, iat= -1, 306, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 645, 646, 647, 649, 650, 651, 250, 251, 252, 254, 255, 256, &end # # 24 MET HB+ 20 THR HA 5.50 (# 3032:20 Unique 3.40, 3.99 A) &rst ixpk= 3032, nxpk= 20, iat= -1, 306, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 368, 369, &end # # 24 MET HG- 20 THR HA 5.50 (# 3033:20 Unique 2.63, 3.87 A) &rst ixpk= 3033, nxpk= 20, iat= -1, 306, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 371, 372, &end # # 21 ASN HN 20 THR HB 4.50 (# 3035:20 Unique 3.60, 3.61 A) &rst ixpk= 3035, nxpk= 20, iat= 318, 308, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 20-2:3036 20 THR HB 5.50 (# 3036:20 Single Ambig) &rst ixpk= 3036, nxpk= 20, iat= -1, 308, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 645, 646, 647, 649, 650, 651, 390, 391, 392, 394, 395, 396, &end # # 36 LYS HN 30 ASN HA 5.50 (# 3038:20 Unique 6.42, 7.04 A) &rst ixpk= 3038, nxpk= 20, iat= 559, 469, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 32 PHE HD 30 ASN HA 5.50 (# 3039:20 Unique 5.12, 6.47 A) &rst ixpk= 3039, nxpk= 20, iat= -1, 469, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 506, 514, &end # # 35 PHE HZ 30 ASN HA 5.50 (# 3040:20 Unique 5.28, 5.42 A) &rst ixpk= 3040, nxpk= 20, iat= 551, 469, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 20-2:3043 30 ASN HA 5.50 (# 3043:20 Single Ambig) &rst ixpk= 3043, nxpk= 20, iat= -1, 469, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 488, 489, 488, 489, &end # # 28 LEU HB+ 30 ASN HA 7.00 (# 3045:20 Unique 7.49, 7.70 A) &rst ixpk= 3045, nxpk= 20, iat= -1, 469, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 432, 433, &end # # 0 AMB 20-2:3046 0 AMB 20-1:3046 5.50 (# 3046:20 Double Ambig) &rst ixpk= 3046, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.73, r4= 9.23, igr1= 488, 489, 488, 489, igr2= 471, 472, 471, 472, &end # # 0 AMB 20-2:3047 30 ASN HB- 4.50 (# 3047:20 Single Ambig) &rst ixpk= 3047, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 488, 489, 488, 489, igr2= 471, 472, &end # # 35 PHE HB+ 30 ASN HB- 5.50 (# 3050:20 Unique 4.81, 6.48 A) &rst ixpk= 3050, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 543, 544, igr2= 471, 472, &end # # 35 PHE HB+ 30 ASN HB+ 5.50 (# 3051:20 Unique 4.81, 6.48 A) &rst ixpk= 3051, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 543, 544, igr2= 471, 472, &end # # 31 GLN HN 30 ASN HB- 5.50 (# 3054:20 Unique 3.12, 3.87 A) &rst ixpk= 3054, nxpk= 20, iat= 481, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 471, 472, &end # # 0 AMB 20-2:3056 28 LEU HA 5.50 (# 3056:20 Single Ambig) &rst ixpk= 3056, nxpk= 20, iat= -1, 430, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 418, 419, 418, 419, &end # # 28 LEU HG 28 LEU HA 3.50 (# 3057:20 Unique 2.88, 2.93 A) &rst ixpk= 3057, nxpk= 20, iat= 435, 430, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 36 LYS HG- 35 PHE HA 5.50 (# 3060:20 Unique 3.58, 4.78 A) &rst ixpk= 3060, nxpk= 20, iat= -1, 541, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 566, 567, &end # # 57 GLN HB- 35 PHE HA 5.50 (# 3061:20 Unique 4.18, 5.34 A) &rst ixpk= 3061, nxpk= 20, iat= -1, 541, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 918, 919, &end # # 36 LYS HN 0 AMB 20-1:3066 5.50 (# 3066:20 Single Ambig) &rst ixpk= 3066, nxpk= 20, iat= 559, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr2= 543, 544, 502, 503, &end # # 36 LYS HN 35 PHE HB- 5.50 (# 3067:20 Unique 3.88, 4.17 A) &rst ixpk= 3067, nxpk= 20, iat= 559, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 543, 544, &end # # 35 PHE HE 35 PHE HB+ 4.50 (# 3068:20 Unique 4.60, 5.08 A) &rst ixpk= 3068, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 549, 553, igr2= 543, 544, &end # # 31 GLN HN 0 AMB 20-1:3069 5.50 (# 3069:20 Single Ambig) &rst ixpk= 3069, nxpk= 20, iat= 481, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr2= 502, 503, 543, 544, &end # # 0 AMB 20-2:3070 35 PHE HB- 5.50 (# 3070:20 Single Ambig) &rst ixpk= 3070, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 581, 476, 477, igr2= 543, 544, &end # # 29 PHE HA 0 AMB 20-1:3071 5.50 (# 3071:20 Single Ambig) &rst ixpk= 3071, nxpk= 20, iat= 449, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr2= 543, 544, 502, 503, &end
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