NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
16885 | 2aym | 6844 | cing | 1-original | 7 | AMBER | distance | NOE | simple |
# 76 MET HB+ 76 MET HN 3.50 (# 0:10 Unique 2.27, 2.43 A) &rst ixpk= 0, nxpk= 10, iat= -1,1196, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, rk2=20.0, rk3=20.0, ir6=1, ialtd=0, igr1=1200,1201, &end # # 0 AMB 10-2:1 76 MET HN 4.50 (# 1:10 Single Ambig) &rst ixpk= 1, nxpk= 10, iat= -1,1196, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1096,1097,1093,1094,1090,1091, &end # # 76 MET HG- 76 MET HN 4.50 (# 2:10 Unique 4.32, 4.40 A) &rst ixpk= 2, nxpk= 10, iat= -1,1196, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1203,1204, &end # # 76 MET HB- 76 MET HN 3.50 (# 3:10 Unique 2.27, 2.43 A) &rst ixpk= 3, nxpk= 10, iat= -1,1196, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1200,1201, &end # # 70 ILE HG1- 76 MET HN 5.50 (# 4:10 Unique 2.94, 3.82 A) &rst ixpk= 4, nxpk= 10, iat= -1,1196, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1118,1119, &end # # 0 AMB 10-2:5 76 MET HN 4.50 (# 5:10 Single Ambig) &rst ixpk= 5, nxpk= 10, iat= -1,1196, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1118,1119,1220,1221, &end # # 75 ALA MB 76 MET HN 3.50 (# 6:10 Unique 3.38, 4.01 A) &rst ixpk= 6, nxpk= 10, iat= -1,1196, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1190,1191,1192, &end # # 8 ASN HB- 9 GLN HN 4.50 (# 9:10 Unique 2.70, 3.77 A) &rst ixpk= 9, nxpk= 10, iat= -1, 119, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 109, 110, &end # # 0 AMB 10-2:10 9 GLN HN 3.50 (# 10:10 Single Ambig) &rst ixpk= 10, nxpk= 10, iat= -1, 119, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 126, 127, 126, 127, &end # # 9 GLN HB- 9 GLN HN 3.50 (# 11:10 Unique 2.48, 3.07 A) &rst ixpk= 11, nxpk= 10, iat= -1, 119, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 123, 124, &end # # 8 ASN HB+ 9 GLN HN 4.50 (# 12:10 Unique 2.70, 3.77 A) &rst ixpk= 12, nxpk= 10, iat= -1, 119, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 109, 110, &end # # 9 GLN HB+ 9 GLN HN 3.50 (# 13:10 Unique 2.48, 3.07 A) &rst ixpk= 13, nxpk= 10, iat= -1, 119, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 123, 124, &end # # 0 AMB 10-2:14 9 GLN HN 3.50 (# 14:10 Single Ambig) &rst ixpk= 14, nxpk= 10, iat= -1, 119, r1= 1.30, r2= 1.80, r3= 4.58, r4= 5.08, igr1= 884, 885, 884, 885, 140, &end # # 0 AMB 10-2:15 9 GLN HN 4.50 (# 15:10 Single Ambig) &rst ixpk= 15, nxpk= 10, iat= -1, 119, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1330,1331,1330,1331, &end # # 0 AMB 10-2:16 9 GLN HN 4.50 (# 16:10 Single Ambig) &rst ixpk= 16, nxpk= 10, iat= -1, 119, r1= 1.30, r2= 1.80, r3= 5.88, r4= 6.38, igr1= 146, 147, 149, 150, 151, &end # # 81 ALA MB 11 LEU HN 5.50 (# 18:10 Unique 3.51, 4.62 A) &rst ixpk= 18, nxpk= 10, iat= -1, 155, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1=1292,1293,1294, &end # # 11 LEU HB- 11 LEU HN 4.50 (# 19:10 Unique 2.35, 3.10 A) &rst ixpk= 19, nxpk= 10, iat= -1, 155, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 159, 160, &end # # 50 VAL MGY 11 LEU HN 5.50 (# 20:10 Unique 4.38, 5.47 A) &rst ixpk= 20, nxpk= 10, iat= -1, 155, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 807, 808, 809, 811, 812, 813, &end # # 50 VAL MGX 39 ARG HN 4.50 (# 21:10 Unique 4.00, 5.58 A) &rst ixpk= 21, nxpk= 10, iat= -1, 612, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 807, 808, 809, 811, 812, 813, &end # # 39 ARG HB- 39 ARG HN 3.50 (# 22:10 Unique 2.72, 3.21 A) &rst ixpk= 22, nxpk= 10, iat= -1, 612, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 616, 617, &end # # 39 ARG HG+ 39 ARG HN 4.50 (# 23:10 Unique 2.92, 4.15 A) &rst ixpk= 23, nxpk= 10, iat= -1, 612, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 619, 620, &end # # 39 ARG HG- 39 ARG HN 4.50 (# 24:10 Unique 2.92, 4.15 A) &rst ixpk= 24, nxpk= 10, iat= -1, 612, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 619, 620, &end # # 38 VAL MGX 39 ARG HN 3.50 (# 25:10 Unique 2.26, 4.10 A) &rst ixpk= 25, nxpk= 10, iat= -1, 612, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 602, 603, 604, 606, 607, 608, &end # # 38 VAL MGY 39 ARG HN 3.50 (# 26:10 Unique 2.26, 4.10 A) &rst ixpk= 26, nxpk= 10, iat= -1, 612, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 602, 603, 604, 606, 607, 608, &end # # 40 LEU MDY 39 ARG HN 4.50 (# 27:10 Unique 3.88, 6.53 A) &rst ixpk= 27, nxpk= 10, iat= -1, 612, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 645, 646, 647, 649, 650, 651, &end # # 49 PHE HB+ 39 ARG HN 5.50 (# 28:10 Unique 3.41, 4.10 A) &rst ixpk= 28, nxpk= 10, iat= -1, 612, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 785, 786, &end # # 49 PHE HB- 39 ARG HN 4.50 (# 29:10 Unique 3.41, 4.10 A) &rst ixpk= 29, nxpk= 10, iat= -1, 612, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 785, 786, &end # # 50 VAL MGY 39 ARG HN 5.50 (# 30:10 Unique 4.00, 5.58 A) &rst ixpk= 30, nxpk= 10, iat= -1, 612, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 807, 808, 809, 811, 812, 813, &end # # 77 LYS HB+ 78 ILE HN 4.50 (# 31:10 Unique 2.83, 3.93 A) &rst ixpk= 31, nxpk= 10, iat= -1,1235, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1217,1218, &end # # 0 AMB 10-2:32 78 ILE HN 3.50 (# 32:10 Single Ambig) &rst ixpk= 32, nxpk= 10, iat= -1,1235, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1220,1221,1220,1221, &end # # 78 ILE MD1 78 ILE HN 4.50 (# 33:10 Unique 4.38, 5.03 A) &rst ixpk= 33, nxpk= 10, iat= -1,1235, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1248,1249,1250, &end # # 76 MET HG+ 78 ILE HN 4.50 (# 34:10 Unique 4.53, 5.37 A) &rst ixpk= 34, nxpk= 10, iat= -1,1235, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1203,1204, &end # # 0 AMB 10-2:35 78 ILE HN 2.80 (# 35:10 Single Ambig) &rst ixpk= 35, nxpk= 10, iat= -1,1235, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1=1239,1245,1246, &end # # 78 ILE HG1+ 78 ILE HN 3.50 (# 36:10 Unique 2.78, 3.42 A) &rst ixpk= 36, nxpk= 10, iat= -1,1235, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1245,1246, &end # # 0 AMB 10-2:37 78 ILE HN 4.50 (# 37:10 Single Ambig) &rst ixpk= 37, nxpk= 10, iat= -1,1235, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1=1241,1242,1243, 203, 204, 205, 207, 208, 209, &end # # 38 VAL HB 39 ARG HN 4.50 (# 38:10 Unique 2.52, 3.65 A) &rst ixpk= 38, nxpk= 10, iat= 600, 612, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 40 LEU MDY 41 VAL HN 3.50 (# 39:10 Unique 3.60, 4.93 A) &rst ixpk= 39, nxpk= 10, iat= -1, 655, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 645, 646, 647, 649, 650, 651, &end # # 41 VAL HB 41 VAL HN 3.50 (# 40:10 Unique 2.38, 2.54 A) &rst ixpk= 40, nxpk= 10, iat= 659, 655, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 40 LEU HB+ 41 VAL HN 3.50 (# 41:10 Unique 2.08, 3.03 A) &rst ixpk= 41, nxpk= 10, iat= -1, 655, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 640, 641, &end # # 40 LEU HB- 41 VAL HN 3.50 (# 42:10 Unique 2.08, 3.03 A) &rst ixpk= 42, nxpk= 10, iat= -1, 655, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 640, 641, &end # # 0 AMB 10-2:43 41 VAL HN 2.80 (# 43:10 Single Ambig) &rst ixpk= 43, nxpk= 10, iat= -1, 655, 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 # # 40 LEU MDX 41 VAL HN 3.50 (# 44:10 Unique 3.60, 4.93 A) &rst ixpk= 44, nxpk= 10, iat= -1, 655, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 645, 646, 647, 649, 650, 651, &end # # 12 PHE HB+ 12 PHE HN 3.50 (# 46:10 Unique 2.40, 2.80 A) &rst ixpk= 46, nxpk= 10, iat= -1, 174, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 178, 179, &end # # 12 PHE HB- 12 PHE HN 4.50 (# 47:10 Unique 2.40, 2.80 A) &rst ixpk= 47, nxpk= 10, iat= -1, 174, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 178, 179, &end # # 11 LEU HB+ 12 PHE HN 4.50 (# 48:10 Unique 2.39, 3.36 A) &rst ixpk= 48, nxpk= 10, iat= -1, 174, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 159, 160, &end # # 81 ALA MB 12 PHE HN 3.50 (# 49:10 Unique 3.04, 4.44 A) &rst ixpk= 49, nxpk= 10, iat= -1, 174, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1292,1293,1294, &end # # 11 LEU HB- 12 PHE HN 4.50 (# 50:10 Unique 2.39, 3.36 A) &rst ixpk= 50, nxpk= 10, iat= -1, 174, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 159, 160, &end # # 11 LEU MDX 12 PHE HN 4.50 (# 51:10 Unique 3.25, 5.13 A) &rst ixpk= 51, nxpk= 10, iat= -1, 174, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 164, 165, 166, 168, 169, 170, &end # # 0 AMB 10-2:52 12 PHE HN 4.50 (# 52:10 Single Ambig) &rst ixpk= 52, nxpk= 10, iat= -1, 174, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 164, 165, 166, 168, 169, 170,1241,1242,1243, &end # # 0 AMB 10-2:53 55 GLU HN 4.50 (# 53:10 Single Ambig) &rst ixpk= 53, nxpk= 10, iat= -1, 880, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 126, 127, 126, 127, 921, 922, 921, 922, &end # # 55 GLU HG- 55 GLU HN 4.50 (# 54:10 Unique 1.90, 2.85 A) &rst ixpk= 54, nxpk= 10, iat= -1, 880, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 887, 888, &end # # 0 AMB 10-2:55 55 GLU HN 3.50 (# 55:10 Single Ambig) &rst ixpk= 55, nxpk= 10, iat= -1, 880, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 884, 885, 884, 885, &end # # 56 LEU HB- 55 GLU HN 5.50 (# 56:10 Unique 4.74, 5.54 A) &rst ixpk= 56, nxpk= 10, iat= -1, 880, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 899, 900, &end # # 54 THR MG2 55 GLU HN 4.50 (# 57:10 Unique 3.23, 4.08 A) &rst ixpk= 57, nxpk= 10, iat= -1, 880, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 872, 873, 874, &end # # 0 AMB 10-2:58 79 THR HN 4.50 (# 58:10 Single Ambig) &rst ixpk= 58, nxpk= 10, iat= -1,1254, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 159, 160,1260,1261,1262,1220,1221,1220,1221, &end # # 78 ILE HG1+ 79 THR HN 4.50 (# 59:10 Unique 4.33, 4.80 A) &rst ixpk= 59, nxpk= 10, iat= -1,1254, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1245,1246, &end # # 0 AMB 10-2:60 79 THR HN 3.50 (# 60:10 Single Ambig) &rst ixpk= 60, nxpk= 10, iat= -1,1254, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 203, 204, 205, 207, 208, 209, 986, 987, &end # # 0 AMB 10-2:61 79 THR HN 3.50 (# 61:10 Single Ambig) &rst ixpk= 61, nxpk= 10, iat= -1,1254, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1241,1242,1243, 203, 204, 205, 207, 208, 209, &end # # 0 AMB 10-2:62 79 THR HN 4.50 (# 62:10 Single Ambig) &rst ixpk= 62, nxpk= 10, iat= -1,1254, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1239,1245,1246, &end # # 21 ASN HB+ 22 GLU HN 3.50 (# 63:10 Unique 2.28, 3.70 A) &rst ixpk= 63, nxpk= 10, iat= -1, 332, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 322, 323, &end # # 21 ASN HB- 22 GLU HN 3.50 (# 64:10 Unique 2.28, 3.70 A) &rst ixpk= 64, nxpk= 10, iat= -1, 332, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 322, 323, &end # # 0 AMB 10-2:65 22 GLU HN 3.50 (# 65:10 Single Ambig) &rst ixpk= 65, nxpk= 10, iat= -1, 332, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 339, 340, 339, 340, &end # # 22 GLU HB+ 22 GLU HN 3.50 (# 66:10 Unique 2.17, 2.41 A) &rst ixpk= 66, nxpk= 10, iat= -1, 332, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 336, 337, &end # # 40 LEU MDX 22 GLU HN 3.50 (# 67:10 Unique 2.11, 4.04 A) &rst ixpk= 67, nxpk= 10, iat= -1, 332, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 645, 646, 647, 649, 650, 651, &end # # 40 LEU MDY 22 GLU HN 5.50 (# 68:10 Unique 2.11, 4.04 A) &rst ixpk= 68, nxpk= 10, iat= -1, 332, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 645, 646, 647, 649, 650, 651, &end # # 0 AMB 10-2:69 26 SER HN 5.50 (# 69:10 Single Ambig) &rst ixpk= 69, nxpk= 10, iat= -1, 400, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 418, 419, 418, 419, &end # # 38 VAL MGY 26 SER HN 4.50 (# 70:10 Unique 2.86, 4.47 A) &rst ixpk= 70, nxpk= 10, iat= -1, 400, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 602, 603, 604, 606, 607, 608, &end # # 25 LEU MDX 26 SER HN 4.50 (# 71:10 Unique 5.06, 5.77 A) &rst ixpk= 71, nxpk= 10, iat= -1, 400, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 390, 391, 392, 394, 395, 396, &end # # 0 AMB 10-2:72 26 SER HN 4.50 (# 72:10 Single Ambig) &rst ixpk= 72, nxpk= 10, iat= -1, 400, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 339, 340, 339, 340, 368, 369, 451, 452, &end # # 0 AMB 10-2:73 26 SER HN 4.50 (# 73:10 Single Ambig) &rst ixpk= 73, nxpk= 10, iat= -1, 400, r1= 1.30, r2= 1.80, r3= 5.88, r4= 6.38, igr1= 600, 351, 352, 336, 337, &end # # 25 LEU MDY 26 SER HN 5.50 (# 74:10 Unique 5.06, 5.77 A) &rst ixpk= 74, nxpk= 10, iat= -1, 400, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 390, 391, 392, 394, 395, 396, &end # # 25 LEU HB- 26 SER HN 4.50 (# 75:10 Unique 2.68, 3.28 A) &rst ixpk= 75, nxpk= 10, iat= -1, 400, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 385, 386, &end # # 38 VAL MGX 26 SER HN 3.50 (# 76:10 Unique 2.86, 4.47 A) &rst ixpk= 76, nxpk= 10, iat= -1, 400, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 602, 603, 604, 606, 607, 608, &end # # 25 LEU HG 26 SER HN 4.50 (# 77:10 Unique 4.32, 4.43 A) &rst ixpk= 77, nxpk= 10, iat= 388, 400, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 45 HIS HB- 46 ASP HN 5.50 (# 78:10 Unique 3.07, 3.96 A) &rst ixpk= 78, nxpk= 10, iat= -1, 740, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 727, 728, &end # # 0 AMB 10-2:79 46 ASP HN 5.50 (# 79:10 Single Ambig) &rst ixpk= 79, nxpk= 10, iat= -1, 740, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 727, 728, 709, 710, &end # # 46 ASP HB+ 46 ASP HN 3.50 (# 80:10 Unique 2.11, 2.99 A) &rst ixpk= 80, nxpk= 10, iat= -1, 740, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 744, 745, &end # # 46 ASP HB- 46 ASP HN 3.50 (# 81:10 Unique 2.11, 2.99 A) &rst ixpk= 81, nxpk= 10, iat= -1, 740, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 744, 745, &end # # 44 ARG HB+ 46 ASP HN 4.50 (# 82:10 Unique 2.42, 3.60 A) &rst ixpk= 82, nxpk= 10, iat= -1, 740, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 703, 704, &end # # 44 ARG HB- 46 ASP HN 4.50 (# 83:10 Unique 2.42, 3.60 A) &rst ixpk= 83, nxpk= 10, iat= -1, 740, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 703, 704, &end # # 0 AMB 10-2:84 46 ASP HN 4.50 (# 84:10 Single Ambig) &rst ixpk= 84, nxpk= 10, iat= -1, 740, r1= 1.30, r2= 1.80, r3= 5.88, r4= 6.38, igr1= 762, 763, 758, 759, 760, &end # # 0 AMB 10-2:85 46 ASP HN 4.50 (# 85:10 Single Ambig) &rst ixpk= 85, nxpk= 10, iat= -1, 740, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 706, 707, 706, 707, &end # # 75 ALA HA 76 MET HN 2.80 (# 86:10 Unique 2.15, 2.18 A) &rst ixpk= 86, nxpk= 10, iat=1188,1196, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 76 MET HA 76 MET HN 4.50 (# 87:10 Unique 2.79, 2.81 A) &rst ixpk= 87, nxpk= 10, iat=1198,1196, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 8 ASN HA 9 GLN HN 2.80 (# 88:10 Unique 2.25, 2.32 A) &rst ixpk= 88, nxpk= 10, iat= 107, 119, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 10-2:89 9 GLN HN 5.50 (# 89:10 Single Ambig) &rst ixpk= 89, nxpk= 10, iat= -1, 119, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 938, 138, &end # # 9 GLN HA 9 GLN HN 3.50 (# 90:10 Unique 2.86, 2.89 A) &rst ixpk= 90, nxpk= 10, iat= 121, 119, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 10 ILE HA 11 LEU HN 2.80 (# 91:10 Unique 2.17, 2.21 A) &rst ixpk= 91, nxpk= 10, iat= 138, 155, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 10-2:92 39 ARG HN 2.80 (# 92:10 Single Ambig) &rst ixpk= 92, nxpk= 10, iat= -1, 612, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 598, 614, &end # # 0 AMB 10-2:93 78 ILE HN 2.80 (# 93:10 Single Ambig) &rst ixpk= 93, nxpk= 10, iat= -1,1235, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1215,1237, &end # # 66 GLN HA 78 ILE HN 5.50 (# 94:10 Unique 3.78, 3.88 A) &rst ixpk= 94, nxpk= 10, iat=1044,1235, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 44 ARG HA 41 VAL HN 7.00 (# 95:10 Unique 5.97, 6.51 A) &rst ixpk= 95, nxpk= 10, iat= 701, 655, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 40 LEU HA 41 VAL HN 2.80 (# 96:10 Unique 2.20, 2.37 A) &rst ixpk= 96, nxpk= 10, iat= 638, 655, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 41 VAL HA 41 VAL HN 3.50 (# 97:10 Unique 2.90, 2.95 A) &rst ixpk= 97, nxpk= 10, iat= 657, 655, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 42 PRO HD+ 41 VAL HN 5.50 (# 98:10 Unique 3.78, 4.78 A) &rst ixpk= 98, nxpk= 10, iat= -1, 655, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 672, 673, &end # # 11 LEU HA 12 PHE HN 2.80 (# 99:10 Unique 2.14, 2.23 A) &rst ixpk= 99, nxpk= 10, iat= 157, 174, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 54 THR HA 55 GLU HN 3.50 (# 101:10 Unique 2.12, 2.16 A) &rst ixpk= 101, nxpk= 10, iat= 868, 880, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 54 THR HB 55 GLU HN 3.50 (# 102:10 Unique 2.63, 2.74 A) &rst ixpk= 102, nxpk= 10, iat= 870, 880, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 55 GLU HA 55 GLU HN 4.50 (# 103:10 Unique 2.81, 2.83 A) &rst ixpk= 103, nxpk= 10, iat= 882, 880, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 78 ILE HA 79 THR HN 2.80 (# 104:10 Unique 2.17, 2.24 A) &rst ixpk= 104, nxpk= 10, iat=1237,1254, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 79 THR HA 79 THR HN 4.50 (# 105:10 Unique 2.93, 2.96 A) &rst ixpk= 105, nxpk= 10, iat=1256,1254, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:106 79 THR HN 3.50 (# 106:10 Single Ambig) &rst ixpk= 106, nxpk= 10, iat= -1,1254, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 196, 157, &end # # 21 ASN HA 22 GLU HN 3.50 (# 108:10 Unique 2.35, 2.42 A) &rst ixpk= 108, nxpk= 10, iat= 320, 332, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 22 GLU HA 22 GLU HN 3.50 (# 109:10 Unique 2.77, 2.80 A) &rst ixpk= 109, nxpk= 10, iat= 334, 332, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:111 26 SER HN 3.50 (# 111:10 Single Ambig) &rst ixpk= 111, nxpk= 10, iat= -1, 400, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 349, 383, &end # # 26 SER HB+ 26 SER HN 3.50 (# 112:10 Unique 2.54, 3.09 A) &rst ixpk= 112, nxpk= 10, iat= -1, 400, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 404, 405, &end # # 26 SER HB- 26 SER HN 3.50 (# 113:10 Unique 2.54, 3.09 A) &rst ixpk= 113, nxpk= 10, iat= -1, 400, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 404, 405, &end # # 26 SER HA 26 SER HN 3.50 (# 114:10 Unique 2.81, 2.84 A) &rst ixpk= 114, nxpk= 10, iat= 402, 400, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 46 ASP HA 46 ASP HN 3.50 (# 116:10 Unique 2.82, 2.89 A) &rst ixpk= 116, nxpk= 10, iat= 742, 740, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 10 ILE HN 9 GLN HN 3.50 (# 117:10 Unique 2.58, 3.01 A) &rst ixpk= 117, nxpk= 10, iat= 136, 119, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 10 ILE HN 11 LEU HN 5.50 (# 118:10 Unique 4.08, 4.20 A) &rst ixpk= 118, nxpk= 10, iat= 136, 155, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 50 VAL HN 11 LEU HN 4.50 (# 119:10 Unique 2.66, 2.74 A) &rst ixpk= 119, nxpk= 10, iat= 801, 155, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:120 78 ILE HN 4.50 (# 120:10 Single Ambig) &rst ixpk= 120, nxpk= 10, iat= -1,1235, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1059, 213, &end # # 66 GLN HE2+ 78 ILE HN 3.50 (# 121:10 Unique 2.24, 3.15 A) &rst ixpk= 121, nxpk= 10, iat= -1,1235, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1054,1055, &end # # 66 GLN HE2- 78 ILE HN 4.50 (# 122:10 Unique 2.24, 3.15 A) &rst ixpk= 122, nxpk= 10, iat= -1,1235, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1054,1055, &end # # 79 THR HN 78 ILE HN 5.50 (# 123:10 Unique 4.26, 4.38 A) &rst ixpk= 123, nxpk= 10, iat=1254,1235, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 40 LEU HN 41 VAL HN 4.50 (# 124:10 Unique 4.45, 4.52 A) &rst ixpk= 124, nxpk= 10, iat= 636, 655, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:125 12 PHE HN 4.50 (# 125:10 Single Ambig) &rst ixpk= 125, nxpk= 10, iat= -1, 174, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1288,1268, 801, &end # # 79 THR HN 12 PHE HN 4.50 (# 126:10 Unique 2.80, 2.88 A) &rst ixpk= 126, nxpk= 10, iat=1254, 174, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 56 LEU HN 55 GLU HN 4.50 (# 127:10 Unique 2.68, 2.72 A) &rst ixpk= 127, nxpk= 10, iat= 895, 880, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 23 MET HN 22 GLU HN 3.50 (# 128:10 Unique 2.71, 2.78 A) &rst ixpk= 128, nxpk= 10, iat= 347, 332, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 75 ALA HN 76 MET HN 5.50 (# 129:10 Unique 4.45, 4.49 A) &rst ixpk= 129, nxpk= 10, iat=1186,1196, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 68 PHE HN 76 MET HN 5.50 (# 130:10 Unique 3.41, 3.56 A) &rst ixpk= 130, nxpk= 10, iat=1066,1196, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 70 ILE HN 76 MET HN 3.50 (# 131:10 Unique 3.05, 3.10 A) &rst ixpk= 131, nxpk= 10, iat=1108,1196, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:133 39 ARG HN 4.50 (# 133:10 Single Ambig) &rst ixpk= 133, nxpk= 10, iat= -1, 612, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 636, 596, &end # # 14 THR HN 79 THR HN 5.50 (# 134:10 Unique 5.04, 5.29 A) &rst ixpk= 134, nxpk= 10, iat= 213,1254, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 24 MET HN 26 SER HN 5.50 (# 135:10 Unique 3.84, 3.93 A) &rst ixpk= 135, nxpk= 10, iat= 364, 400, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 27 MET HN 26 SER HN 3.50 (# 136:10 Unique 2.69, 2.83 A) &rst ixpk= 136, nxpk= 10, iat= 411, 400, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 51 GLU HN 39 ARG HN 5.50 (# 137:10 Unique 5.18, 5.41 A) &rst ixpk= 137, nxpk= 10, iat= 817, 612, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 49 PHE HN 39 ARG HN 3.50 (# 138:10 Unique 2.67, 2.85 A) &rst ixpk= 138, nxpk= 10, iat= 781, 612, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 12 PHE HD 13 LEU HN 3.50 (# 139:10 Unique 2.51, 3.86 A) &rst ixpk= 139, nxpk= 10, iat= -1, 194, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 182, 190, &end # # 49 PHE HA 13 LEU HN 5.50 (# 140:10 Unique 3.06, 3.18 A) &rst ixpk= 140, nxpk= 10, iat= 783, 194, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 37 GLU HN 51 GLU HN 3.50 (# 141:10 Unique 2.59, 2.66 A) &rst ixpk= 141, nxpk= 10, iat= 581, 817, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 8 ASN HN 9 GLN HN 5.50 (# 142:10 Unique 4.27, 4.33 A) &rst ixpk= 142, nxpk= 10, iat= 105, 119, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 12 PHE HD 12 PHE HN 5.50 (# 143:10 Unique 4.74, 4.84 A) &rst ixpk= 143, nxpk= 10, iat= -1, 174, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 182, 190, &end # # 37 GLU HN 38 VAL HN 5.50 (# 144:10 Unique 4.40, 4.45 A) &rst ixpk= 144, nxpk= 10, iat= 581, 596, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 49 PHE HA 50 VAL HN 3.50 (# 145:10 Unique 2.28, 2.33 A) &rst ixpk= 145, nxpk= 10, iat= 783, 801, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 49 PHE HA 49 PHE HN 4.50 (# 146:10 Unique 2.95, 2.96 A) &rst ixpk= 146, nxpk= 10, iat= 783, 781, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 48 ALA HN 13 LEU HN 4.50 (# 147:10 Unique 2.68, 2.78 A) &rst ixpk= 147, nxpk= 10, iat= 771, 194, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 52 PHE HD 52 PHE HN 4.50 (# 148:10 Unique 2.88, 4.37 A) &rst ixpk= 148, nxpk= 10, iat= -1, 832, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 840, 848, &end # # 8 ASN HD2+ 81 ALA HN 4.50 (# 150:10 Unique 2.11, 3.37 A) &rst ixpk= 150, nxpk= 10, iat= -1,1288, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 114, 115, &end # # 35 PHE HE 38 VAL HN 4.50 (# 151:10 Unique 3.95, 5.30 A) &rst ixpk= 151, nxpk= 10, iat= -1, 596, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 549, 553, &end # # 35 PHE HZ 38 VAL HN 4.50 (# 152:10 Unique 3.65, 4.26 A) &rst ixpk= 152, nxpk= 10, iat= 551, 596, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 80 PHE HD 80 PHE HN 4.50 (# 153:10 Unique 2.90, 3.80 A) &rst ixpk= 153, nxpk= 10, iat= -1,1268, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1276,1284, &end # # 49 PHE HD 50 VAL HN 4.50 (# 154:10 Unique 3.60, 4.78 A) &rst ixpk= 154, nxpk= 10, iat= -1, 801, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 789, 797, &end # # 16 LEU HN 15 ASN HN 3.50 (# 155:10 Unique 2.73, 2.78 A) &rst ixpk= 155, nxpk= 10, iat= 241, 227, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 49 PHE HD 49 PHE HN 3.50 (# 156:10 Unique 2.92, 4.25 A) &rst ixpk= 156, nxpk= 10, iat= -1, 781, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 789, 797, &end # # 54 THR HN 53 THR HN 3.50 (# 157:10 Unique 2.71, 2.75 A) &rst ixpk= 157, nxpk= 10, iat= 866, 852, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 52 PHE HD 53 THR HN 4.50 (# 158:10 Unique 2.80, 4.20 A) &rst ixpk= 158, nxpk= 10, iat= -1, 852, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 840, 848, &end # # 20 THR HN 19 GLU HN 4.50 (# 159:10 Unique 2.67, 2.79 A) &rst ixpk= 159, nxpk= 10, iat= 304, 289, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 44 ARG HN 43 ASN HN 3.50 (# 160:10 Unique 1.77, 2.21 A) &rst ixpk= 160, nxpk= 10, iat= 699, 685, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 35 PHE HN 34 GLY HN 4.50 (# 161:10 Unique 2.00, 2.22 A) &rst ixpk= 161, nxpk= 10, iat= 539, 532, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 28 LEU HN 26 SER HN 4.50 (# 162:10 Unique 4.11, 4.15 A) &rst ixpk= 162, nxpk= 10, iat= 428, 400, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 25 LEU HN 26 SER HN 3.50 (# 163:10 Unique 2.60, 2.63 A) &rst ixpk= 163, nxpk= 10, iat= 381, 400, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 47 ILE HN 46 ASP HN 3.50 (# 164:10 Unique 1.79, 2.45 A) &rst ixpk= 164, nxpk= 10, iat= 752, 740, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 12 PHE HN 81 ALA HN 4.50 (# 165:10 Unique 3.40, 3.63 A) &rst ixpk= 165, nxpk= 10, iat= 174,1288, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 39 ARG HN 40 LEU HN 5.50 (# 166:10 Unique 3.74, 4.05 A) &rst ixpk= 166, nxpk= 10, iat= 612, 636, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 41 VAL HN 40 LEU HN 4.50 (# 167:10 Unique 4.45, 4.52 A) &rst ixpk= 167, nxpk= 10, iat= 655, 636, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 39 ARG HN 38 VAL HN 4.50 (# 168:10 Unique 4.26, 4.35 A) &rst ixpk= 168, nxpk= 10, iat= 612, 596, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 11 LEU HN 50 VAL HN 4.50 (# 169:10 Unique 2.66, 2.74 A) &rst ixpk= 169, nxpk= 10, iat= 155, 801, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 39 ARG HN 49 PHE HN 4.50 (# 170:10 Unique 2.67, 2.85 A) &rst ixpk= 170, nxpk= 10, iat= 612, 781, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:171 79 THR HN 3.50 (# 171:10 Single Ambig) &rst ixpk= 171, nxpk= 10, iat= -1,1254, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 174,1235, &end # # 0 AMB 10-2:172 51 GLU HN 4.50 (# 172:10 Single Ambig) &rst ixpk= 172, nxpk= 10, iat= -1, 817, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 832, 596, &end # # 82 LYS HN 81 ALA HN 5.50 (# 173:10 Unique 4.61, 4.64 A) &rst ixpk= 173, nxpk= 10, iat=1298,1288, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 52 PHE HN 53 THR HN 4.50 (# 174:10 Unique 4.36, 4.39 A) &rst ixpk= 174, nxpk= 10, iat= 832, 852, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 39 ARG HN 51 GLU HN 5.50 (# 175:10 Unique 5.18, 5.41 A) &rst ixpk= 175, nxpk= 10, iat= 612, 817, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 46 ASP HN 44 ARG HE 5.50 (# 176:10 Unique 2.98, 3.71 A) &rst ixpk= 176, nxpk= 10, iat= 740, 712, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 12 PHE HN 13 LEU HN 5.50 (# 177:10 Unique 4.27, 4.35 A) &rst ixpk= 177, nxpk= 10, iat= 174, 194, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 80 PHE HN 5 GLN HN 5.50 (# 178:10 Unique 3.21, 4.10 A) &rst ixpk= 178, nxpk= 10, iat=1268, 60, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 76 MET HN 68 PHE HN 5.50 (# 179:10 Unique 3.41, 3.56 A) &rst ixpk= 179, nxpk= 10, iat=1196,1066, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 26 SER HN 23 MET HN 5.50 (# 180:10 Unique 4.54, 4.63 A) &rst ixpk= 180, nxpk= 10, iat= 400, 347, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 26 SER HN 24 MET HN 5.50 (# 181:10 Unique 3.84, 3.93 A) &rst ixpk= 181, nxpk= 10, iat= 400, 364, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 79 THR HN 14 THR HN 5.50 (# 182:10 Unique 5.04, 5.29 A) &rst ixpk= 182, nxpk= 10, iat=1254, 213, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 13 LEU HN 14 THR HN 4.50 (# 183:10 Unique 4.37, 4.42 A) &rst ixpk= 183, nxpk= 10, iat= 194, 213, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 51 GLU HN 52 PHE HN 4.50 (# 184:10 Unique 4.30, 4.37 A) &rst ixpk= 184, nxpk= 10, iat= 817, 832, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 51 GLU HN 38 VAL HN 5.50 (# 185:10 Unique 4.71, 4.87 A) &rst ixpk= 185, nxpk= 10, iat= 817, 596, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 77 LYS HN 14 THR HN 3.50 (# 186:10 Unique 2.83, 2.91 A) &rst ixpk= 186, nxpk= 10, iat=1213, 213, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 12 PHE HA 13 LEU HN 2.80 (# 187:10 Unique 2.18, 2.22 A) &rst ixpk= 187, nxpk= 10, iat= 176, 194, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 51 GLU HA 51 GLU HN 4.50 (# 188:10 Unique 2.97, 2.98 A) &rst ixpk= 188, nxpk= 10, iat= 819, 817, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 50 VAL HA 51 GLU HN 2.80 (# 189:10 Unique 2.26, 2.30 A) &rst ixpk= 189, nxpk= 10, iat= 803, 817, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 2 GLN HA 1 ALA HN 4.50 (# 193:10 Unique 4.38, 7.81 A) &rst ixpk= 193, nxpk= 10, iat= 16, 2, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 1 ALA HA 1 ALA HN 5.50 (# 194:10 Unique 1.61, 7.02 A) &rst ixpk= 194, nxpk= 10, iat= 6, 2, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:195 52 PHE HN 2.80 (# 195:10 Single Ambig) &rst ixpk= 195, nxpk= 10, iat= -1, 832, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 819, 834, &end # # 82 LYS HA 83 LYS HN 2.80 (# 197:10 Unique 2.23, 2.47 A) &rst ixpk= 197, nxpk= 10, iat=1300,1320, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 80 PHE HA 81 ALA HN 3.50 (# 198:10 Unique 2.21, 2.25 A) &rst ixpk= 198, nxpk= 10, iat=1270,1288, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 81 ALA HA 81 ALA HN 4.50 (# 199:10 Unique 2.89, 2.91 A) &rst ixpk= 199, nxpk= 10, iat=1290,1288, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 5 GLN HA 4 GLU HN 5.50 (# 204:10 Unique 4.49, 5.23 A) &rst ixpk= 204, nxpk= 10, iat= 62, 45, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 3 THR HA 4 GLU HN 3.50 (# 205:10 Unique 2.20, 2.46 A) &rst ixpk= 205, nxpk= 10, iat= 33, 45, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 3 THR HB 4 GLU HN 4.50 (# 206:10 Unique 2.02, 3.45 A) &rst ixpk= 206, nxpk= 10, iat= 35, 45, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 5 GLN HA 5 GLN HN 3.50 (# 208:10 Unique 2.83, 2.92 A) &rst ixpk= 208, nxpk= 10, iat= 62, 60, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 6 PRO HD+ 5 GLN HN 4.50 (# 209:10 Unique 4.70, 4.87 A) &rst ixpk= 209, nxpk= 10, iat= -1, 60, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 78, 79, &end # # 4 GLU HA 5 GLN HN 2.80 (# 210:10 Unique 2.26, 2.37 A) &rst ixpk= 210, nxpk= 10, iat= 47, 60, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 39 ARG HA 40 LEU HN 2.80 (# 211:10 Unique 2.18, 2.23 A) &rst ixpk= 211, nxpk= 10, iat= 614, 636, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 40 LEU HA 40 LEU HN 3.50 (# 212:10 Unique 2.91, 2.96 A) &rst ixpk= 212, nxpk= 10, iat= 638, 636, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:213 0 AMB 10-1:213 5.50 (# 213:10 Double Ambig) &rst ixpk= 213, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 773,1258, igr2= 636,1298, &end # # 65 LEU HA 68 PHE HN 4.50 (# 214:10 Unique 3.63, 3.74 A) &rst ixpk= 214, nxpk= 10, iat=1025,1066, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:216 68 PHE HN 5.50 (# 216:10 Single Ambig) &rst ixpk= 216, nxpk= 10, iat= -1,1066, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1188,1088, &end # # 68 PHE HA 68 PHE HN 3.50 (# 218:10 Unique 2.84, 2.86 A) &rst ixpk= 218, nxpk= 10, iat=1068,1066, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 66 GLN HA 68 PHE HN 4.50 (# 219:10 Unique 3.44, 3.57 A) &rst ixpk= 219, nxpk= 10, iat=1044,1066, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 67 GLY HA- 68 PHE HN 4.50 (# 220:10 Unique 3.26, 3.38 A) &rst ixpk= 220, nxpk= 10, iat= -1,1066, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1061,1062, &end # # 76 MET HA 68 PHE HN 7.00 (# 221:10 Unique 5.17, 5.29 A) &rst ixpk= 221, nxpk= 10, iat=1198,1066, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 23 MET HA 23 MET HN 3.50 (# 222:10 Unique 2.82, 2.86 A) &rst ixpk= 222, nxpk= 10, iat= 349, 347, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 22 GLU HA 23 MET HN 4.50 (# 223:10 Unique 3.52, 3.55 A) &rst ixpk= 223, nxpk= 10, iat= 334, 347, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 38 VAL HA 38 VAL HN 3.50 (# 225:10 Unique 2.88, 2.95 A) &rst ixpk= 225, nxpk= 10, iat= 598, 596, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 37 GLU HA 38 VAL HN 2.80 (# 226:10 Unique 2.33, 2.43 A) &rst ixpk= 226, nxpk= 10, iat= 583, 596, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 17 PRO HA 18 GLU HN 2.80 (# 228:10 Unique 2.26, 2.33 A) &rst ixpk= 228, nxpk= 10, iat= 270, 274, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 18 GLU HA 18 GLU HN 3.50 (# 229:10 Unique 2.79, 2.84 A) &rst ixpk= 229, nxpk= 10, iat= 276, 274, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 80 PHE HA 80 PHE HN 3.50 (# 230:10 Unique 2.89, 2.93 A) &rst ixpk= 230, nxpk= 10, iat=1270,1268, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 79 THR HA 80 PHE HN 2.80 (# 231:10 Unique 2.28, 2.37 A) &rst ixpk= 231, nxpk= 10, iat=1256,1268, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 1 ALA HA 2 GLN HN 4.50 (# 232:10 Unique 2.20, 2.91 A) &rst ixpk= 232, nxpk= 10, iat= 6, 14, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 10 ILE HA 50 VAL HN 4.50 (# 236:10 Unique 4.27, 4.41 A) &rst ixpk= 236, nxpk= 10, iat= 138, 801, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 50 VAL HA 50 VAL HN 5.50 (# 237:10 Unique 2.96, 2.97 A) &rst ixpk= 237, nxpk= 10, iat= 803, 801, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 22 GLU HA 24 MET HN 5.50 (# 238:10 Unique 4.11, 4.27 A) &rst ixpk= 238, nxpk= 10, iat= 334, 364, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:239 24 MET HN 4.50 (# 239:10 Single Ambig) &rst ixpk= 239, nxpk= 10, iat= -1, 364, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 349, 383, &end # # 24 MET HA 24 MET HN 3.50 (# 240:10 Unique 2.84, 2.88 A) &rst ixpk= 240, nxpk= 10, iat= 366, 364, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 67 GLY HA+ 67 GLY HN 3.50 (# 242:10 Unique 2.27, 2.61 A) &rst ixpk= 242, nxpk= 10, iat= -1,1059, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1061,1062, &end # # 66 GLN HA 67 GLY HN 2.80 (# 244:10 Unique 2.16, 2.18 A) &rst ixpk= 244, nxpk= 10, iat=1044,1059, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 67 GLY HA- 67 GLY HN 3.50 (# 245:10 Unique 2.27, 2.61 A) &rst ixpk= 245, nxpk= 10, iat= -1,1059, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1061,1062, &end # # 26 SER HA 30 ASN HN 4.50 (# 246:10 Unique 3.85, 3.94 A) &rst ixpk= 246, nxpk= 10, iat= 402, 467, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 29 PHE HA 30 ASN HN 4.50 (# 247:10 Unique 3.44, 3.46 A) &rst ixpk= 247, nxpk= 10, iat= 449, 467, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 30 ASN HA 30 ASN HN 2.80 (# 248:10 Unique 2.78, 2.80 A) &rst ixpk= 248, nxpk= 10, iat= 469, 467, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 14 THR HA 15 ASN HN 3.50 (# 249:10 Unique 2.38, 2.42 A) &rst ixpk= 249, nxpk= 10, iat= 215, 227, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 14 THR HB 15 ASN HN 3.50 (# 250:10 Unique 2.32, 2.39 A) &rst ixpk= 250, nxpk= 10, iat= 217, 227, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:251 0 AMB 10-1:251 2.80 (# 251:10 Double Ambig) &rst ixpk= 251, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 229, 773, igr2= 227, 781, &end # # 0 AMB 10-2:252 49 PHE HN 4.50 (# 252:10 Single Ambig) &rst ixpk= 252, nxpk= 10, iat= -1, 781, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 598, 614, &end # # 0 AMB 10-2:253 0 AMB 10-1:253 4.50 (# 253:10 Double Ambig) &rst ixpk= 253, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 638, 742, igr2= 781, 227, &end # # 52 PHE HA 53 THR HN 3.50 (# 254:10 Unique 2.20, 2.26 A) &rst ixpk= 254, nxpk= 10, iat= 834, 852, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 53 THR HB 53 THR HN 3.50 (# 255:10 Unique 2.17, 2.21 A) &rst ixpk= 255, nxpk= 10, iat= 856, 852, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 53 THR HA 53 THR HN 3.50 (# 256:10 Unique 2.82, 2.84 A) &rst ixpk= 256, nxpk= 10, iat= 854, 852, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 19 GLU HA 19 GLU HN 2.80 (# 258:10 Unique 2.83, 2.84 A) &rst ixpk= 258, nxpk= 10, iat= 291, 289, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 17 PRO HA 19 GLU HN 5.50 (# 259:10 Unique 3.85, 3.96 A) &rst ixpk= 259, nxpk= 10, iat= 270, 289, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 17 PRO HD+ 19 GLU HN 5.50 (# 260:10 Unique 5.34, 5.75 A) &rst ixpk= 260, nxpk= 10, iat= -1, 289, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 261, 262, &end # # 43 ASN HA 43 ASN HN 2.80 (# 262:10 Unique 2.17, 2.65 A) &rst ixpk= 262, nxpk= 10, iat= 687, 685, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 42 PRO HA 43 ASN HN 2.80 (# 263:10 Unique 2.08, 2.59 A) &rst ixpk= 263, nxpk= 10, iat= 681, 685, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 34 GLY HA- 34 GLY HN 3.50 (# 265:10 Unique 2.44, 2.74 A) &rst ixpk= 265, nxpk= 10, iat= -1, 532, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 534, 535, &end # # 33 PRO HA 34 GLY HN 3.50 (# 266:10 Unique 3.26, 3.43 A) &rst ixpk= 266, nxpk= 10, iat= 528, 532, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 32 PHE HB+ 34 GLY HN 3.50 (# 267:10 Unique 3.02, 3.36 A) &rst ixpk= 267, nxpk= 10, iat= -1, 532, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 502, 503, &end # # 13 LEU HA 14 THR HN 2.80 (# 269:10 Unique 2.18, 2.23 A) &rst ixpk= 269, nxpk= 10, iat= 196, 213, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 10-2:270 14 THR HN 4.50 (# 270:10 Single Ambig) &rst ixpk= 270, nxpk= 10, iat= -1, 213, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1237,1215, &end # # 14 THR HB 14 THR HN 4.50 (# 272:10 Unique 3.69, 3.79 A) &rst ixpk= 272, nxpk= 10, iat= 217, 213, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:273 52 PHE HN 3.50 (# 273:10 Single Ambig) &rst ixpk= 273, nxpk= 10, iat= -1, 832, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 836, 837, 836, 837, &end # # 0 AMB 10-2:274 52 PHE HN 4.50 (# 274:10 Single Ambig) &rst ixpk= 274, nxpk= 10, iat= -1, 832, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 126, 127, 126, 127, &end # # 0 AMB 10-2:275 81 ALA HN 3.50 (# 275:10 Single Ambig) &rst ixpk= 275, nxpk= 10, iat= -1,1288, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1272,1273, 109, 110, &end # # 80 PHE HB+ 80 PHE HN 4.50 (# 276:10 Unique 2.26, 2.97 A) &rst ixpk= 276, nxpk= 10, iat= -1,1268, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1272,1273, &end # # 80 PHE HB- 80 PHE HN 4.50 (# 277:10 Unique 2.26, 2.97 A) &rst ixpk= 277, nxpk= 10, iat= -1,1268, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1272,1273, &end # # 49 PHE HB+ 50 VAL HN 3.50 (# 278:10 Unique 2.52, 3.22 A) &rst ixpk= 278, nxpk= 10, iat= -1, 801, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 785, 786, &end # # 15 ASN HB- 15 ASN HN 4.50 (# 279:10 Unique 3.01, 3.36 A) &rst ixpk= 279, nxpk= 10, iat= -1, 227, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 231, 232, &end # # 49 PHE HB+ 49 PHE HN 4.50 (# 280:10 Unique 2.61, 3.24 A) &rst ixpk= 280, nxpk= 10, iat= -1, 781, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 785, 786, &end # # 49 PHE HB- 49 PHE HN 3.50 (# 281:10 Unique 2.61, 3.24 A) &rst ixpk= 281, nxpk= 10, iat= -1, 781, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 785, 786, &end # # 0 AMB 10-2:282 53 THR HN 3.50 (# 282:10 Single Ambig) &rst ixpk= 282, nxpk= 10, iat= -1, 852, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 836, 837, 836, 837, &end # # 43 ASN HB- 43 ASN HN 3.50 (# 283:10 Unique 2.79, 3.33 A) &rst ixpk= 283, nxpk= 10, iat= -1, 685, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 689, 690, &end # # 0 AMB 10-2:284 34 GLY HN 4.50 (# 284:10 Single Ambig) &rst ixpk= 284, nxpk= 10, iat= -1, 532, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 525, 526, 918, 919, &end # # 13 LEU HB- 13 LEU HN 5.50 (# 285:10 Unique 2.36, 2.91 A) &rst ixpk= 285, nxpk= 10, iat= -1, 194, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 198, 199, &end # # 13 LEU HB+ 13 LEU HN 3.50 (# 286:10 Unique 2.36, 2.91 A) &rst ixpk= 286, nxpk= 10, iat= -1, 194, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 198, 199, &end # # 13 LEU MDX 13 LEU HN 3.50 (# 287:10 Unique 3.43, 4.76 A) &rst ixpk= 287, nxpk= 10, iat= -1, 194, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 203, 204, 205, 207, 208, 209, &end # # 0 AMB 10-2:288 51 GLU HN 2.80 (# 288:10 Single Ambig) &rst ixpk= 288, nxpk= 10, iat= -1, 817, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 821, 822, 821, 822, &end # # 50 VAL MGY 51 GLU HN 3.50 (# 289:10 Unique 2.49, 4.07 A) &rst ixpk= 289, nxpk= 10, iat= -1, 817, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 807, 808, 809, 811, 812, 813, &end # # 50 VAL MGX 51 GLU HN 4.50 (# 290:10 Unique 2.49, 4.07 A) &rst ixpk= 290, nxpk= 10, iat= -1, 817, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 807, 808, 809, 811, 812, 813, &end # # 51 GLU HG+ 52 PHE HN 3.50 (# 291:10 Unique 2.44, 2.73 A) &rst ixpk= 291, nxpk= 10, iat= -1, 832, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 824, 825, &end # # 0 AMB 10-2:292 83 LYS HN 4.50 (# 292:10 Single Ambig) &rst ixpk= 292, nxpk= 10, iat= -1,1320, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1302,1303,1302,1303, &end # # 0 AMB 10-2:293 83 LYS HN 3.50 (# 293:10 Single Ambig) &rst ixpk= 293, nxpk= 10, iat= -1,1320, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1327,1328,1327,1328, &end # # 11 LEU MDY 81 ALA HN 4.50 (# 294:10 Unique 3.08, 5.58 A) &rst ixpk= 294, nxpk= 10, iat= -1,1288, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 164, 165, 166, 168, 169, 170, &end # # 81 ALA MB 81 ALA HN 2.80 (# 295:10 Unique 2.48, 2.95 A) &rst ixpk= 295, nxpk= 10, iat= -1,1288, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1=1292,1293,1294, &end # # 0 AMB 10-2:296 5 GLN HN 2.80 (# 296:10 Single Ambig) &rst ixpk= 296, nxpk= 10, iat= -1, 60, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 49, 50, 64, 65, &end # # 0 AMB 10-2:297 0 AMB 10-1:297 2.80 (# 297:10 Double Ambig) &rst ixpk= 297, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.11, r4= 4.61, igr1=1302,1303,1302,1303, 643, igr2=1298, 636, &end # # 39 ARG HG+ 40 LEU HN 4.50 (# 298:10 Unique 2.77, 4.55 A) &rst ixpk= 298, nxpk= 10, iat= -1, 636, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 619, 620, &end # # 40 LEU MDY 40 LEU HN 3.50 (# 299:10 Unique 3.32, 4.62 A) &rst ixpk= 299, nxpk= 10, iat= -1, 636, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 645, 646, 647, 649, 650, 651, &end # # 40 LEU MDX 40 LEU HN 3.50 (# 300:10 Unique 3.32, 4.62 A) &rst ixpk= 300, nxpk= 10, iat= -1, 636, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 645, 646, 647, 649, 650, 651, &end # # 0 AMB 10-2:301 0 AMB 10-1:301 2.80 (# 301:10 Double Ambig) &rst ixpk= 301, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.69, r4= 5.19, igr1=1292,1293,1294,1305,1306, 619, 620,1327,1328,1327, 1328, igr2=1298, 636, &end # # 38 VAL MGY 38 VAL HN 3.50 (# 302:10 Unique 2.76, 4.15 A) &rst ixpk= 302, nxpk= 10, iat= -1, 596, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 602, 603, 604, 606, 607, 608, &end # # 0 AMB 10-2:303 38 VAL HN 2.80 (# 303:10 Single Ambig) &rst ixpk= 303, nxpk= 10, iat= -1, 596, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 588, 589, 585, 586, &end # # 38 VAL MGX 38 VAL HN 3.50 (# 304:10 Unique 2.76, 4.15 A) &rst ixpk= 304, nxpk= 10, iat= -1, 596, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 602, 603, 604, 606, 607, 608, &end # # 50 VAL MGY 38 VAL HN 5.50 (# 305:10 Unique 5.00, 6.45 A) &rst ixpk= 305, nxpk= 10, iat= -1, 596, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 807, 808, 809, 811, 812, 813, &end # # 0 AMB 10-2:306 18 GLU HN 2.80 (# 306:10 Single Ambig) &rst ixpk= 306, nxpk= 10, iat= -1, 274, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 278, 279, 278, 279, &end # # 0 AMB 10-2:307 18 GLU HN 3.50 (# 307:10 Single Ambig) &rst ixpk= 307, nxpk= 10, iat= -1, 274, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 281, 282, 281, 282, &end # # 17 PRO HB+ 18 GLU HN 4.50 (# 308:10 Unique 3.11, 3.55 A) &rst ixpk= 308, nxpk= 10, iat= -1, 274, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 267, 268, &end # # 17 PRO HB- 18 GLU HN 4.50 (# 309:10 Unique 3.11, 3.55 A) &rst ixpk= 309, nxpk= 10, iat= -1, 274, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 267, 268, &end # # 79 THR MG2 80 PHE HN 4.50 (# 310:10 Unique 2.36, 3.58 A) &rst ixpk= 310, nxpk= 10, iat= -1,1268, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1260,1261,1262, &end # # 50 VAL HB 50 VAL HN 3.50 (# 311:10 Unique 2.67, 2.72 A) &rst ixpk= 311, nxpk= 10, iat= 805, 801, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 50 VAL MGX 50 VAL HN 3.50 (# 312:10 Unique 3.00, 4.27 A) &rst ixpk= 312, nxpk= 10, iat= -1, 801, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 807, 808, 809, 811, 812, 813, &end # # 0 AMB 10-2:313 50 VAL HN 3.50 (# 313:10 Single Ambig) &rst ixpk= 313, nxpk= 10, iat= -1, 801, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 142, 143, 144, 602, 603, 604, 606, 607, 608, &end # # 0 AMB 10-2:314 50 VAL HN 4.50 (# 314:10 Single Ambig) &rst ixpk= 314, nxpk= 10, iat= -1, 801, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 203, 204, 205, 207, 208, 209, 146, 147, &end # # 14 THR MG2 15 ASN HN 4.50 (# 315:10 Unique 3.77, 4.45 A) &rst ixpk= 315, nxpk= 10, iat= -1, 227, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 219, 220, 221, &end # # 0 AMB 10-2:316 0 AMB 10-1:316 3.50 (# 316:10 Double Ambig) &rst ixpk= 316, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 758, 759, 760, 645, 646, 647, 649, 650, 651, igr2= 227, 781, &end # # 48 ALA MB 49 PHE HN 3.50 (# 317:10 Unique 2.20, 3.13 A) &rst ixpk= 317, nxpk= 10, iat= -1, 781, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 775, 776, 777, &end # # 41 VAL MGX 49 PHE HN 5.50 (# 318:10 Unique 4.07, 6.89 A) &rst ixpk= 318, nxpk= 10, iat= -1, 781, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 661, 662, 663, 665, 666, 667, &end # # 0 AMB 10-2:319 53 THR HN 4.50 (# 319:10 Single Ambig) &rst ixpk= 319, nxpk= 10, iat= -1, 852, r1= 1.30, r2= 1.80, r3= 5.88, r4= 6.38, igr1= 563, 564, 858, 859, 860, &end # # 0 AMB 10-2:320 53 THR HN 5.50 (# 320:10 Single Ambig) &rst ixpk= 320, nxpk= 10, iat= -1, 852, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 566, 567, 569, 570, &end # # 0 AMB 10-2:321 19 GLU HN 2.80 (# 321:10 Single Ambig) &rst ixpk= 321, nxpk= 10, iat= -1, 289, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 296, 297, 296, 297, &end # # 19 GLU HB- 19 GLU HN 3.50 (# 322:10 Unique 2.40, 3.00 A) &rst ixpk= 322, nxpk= 10, iat= -1, 289, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 293, 294, &end # # 0 AMB 10-2:323 19 GLU HN 3.50 (# 323:10 Single Ambig) &rst ixpk= 323, nxpk= 10, iat= -1, 289, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 278, 279, 278, 279, &end # # 42 PRO HB- 43 ASN HN 4.50 (# 324:10 Unique 3.10, 4.26 A) &rst ixpk= 324, nxpk= 10, iat= -1, 685, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 678, 679, &end # # 42 PRO HB+ 43 ASN HN 4.50 (# 325:10 Unique 3.10, 4.26 A) &rst ixpk= 325, nxpk= 10, iat= -1, 685, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 678, 679, &end # # 5 GLN HG+ 5 GLN HN 4.50 (# 326:10 Unique 3.30, 4.09 A) &rst ixpk= 326, nxpk= 10, iat= -1, 60, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 67, 68, &end # # 0 AMB 10-2:327 5 GLN HN 4.50 (# 327:10 Single Ambig) &rst ixpk= 327, nxpk= 10, iat= -1, 60, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 67, 68, 52, 53, &end # # 0 AMB 10-2:328 5 GLN HN 3.50 (# 328:10 Single Ambig) &rst ixpk= 328, nxpk= 10, iat= -1, 60, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 64, 65, 52, 53, &end # # 1 ALA MB 1 ALA HN 5.50 (# 329:10 Unique 1.87, 7.10 A) &rst ixpk= 329, nxpk= 10, iat= -1, 2, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 8, 9, 10, &end # # 4 GLU HB- 4 GLU HN 3.50 (# 334:10 Unique 2.24, 3.21 A) &rst ixpk= 334, nxpk= 10, iat= -1, 45, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 49, 50, &end # # 4 GLU HG- 4 GLU HN 4.50 (# 335:10 Unique 2.07, 3.06 A) &rst ixpk= 335, nxpk= 10, iat= -1, 45, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 52, 53, &end # # 3 THR MG2 4 GLU HN 5.50 (# 336:10 Unique 2.02, 4.20 A) &rst ixpk= 336, nxpk= 10, iat= -1, 45, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 37, 38, 39, &end # # 68 PHE HB+ 68 PHE HN 3.50 (# 338:10 Unique 2.37, 2.49 A) &rst ixpk= 338, nxpk= 10, iat= -1,1066, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1070,1071, &end # # 68 PHE HB- 68 PHE HN 3.50 (# 339:10 Unique 2.37, 2.49 A) &rst ixpk= 339, nxpk= 10, iat= -1,1066, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1070,1071, &end # # 0 AMB 10-2:340 68 PHE HN 7.00 (# 340:10 Single Ambig) &rst ixpk= 340, nxpk= 10, iat= -1,1066, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32, igr1=1093,1094,1090,1091, &end # # 23 MET HG+ 23 MET HN 4.50 (# 344:10 Unique 2.23, 3.70 A) &rst ixpk= 344, nxpk= 10, iat= -1, 347, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 354, 355, &end # # 23 MET HG- 23 MET HN 4.50 (# 345:10 Unique 2.23, 3.70 A) &rst ixpk= 345, nxpk= 10, iat= -1, 347, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 354, 355, &end # # 0 AMB 10-2:346 23 MET HN 3.50 (# 346:10 Single Ambig) &rst ixpk= 346, nxpk= 10, iat= -1, 347, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 339, 340, 339, 340, &end # # 0 AMB 10-2:347 23 MET HN 2.80 (# 347:10 Single Ambig) &rst ixpk= 347, nxpk= 10, iat= -1, 347, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 351, 352, 336, 337, &end # # 0 AMB 10-2:348 23 MET HN 2.80 (# 348:10 Single Ambig) &rst ixpk= 348, nxpk= 10, iat= -1, 347, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 351, 352, 336, 337, &end # # 24 MET HG+ 24 MET HN 3.50 (# 349:10 Unique 2.18, 2.95 A) &rst ixpk= 349, nxpk= 10, iat= -1, 364, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 371, 372, &end # # 23 MET HG+ 24 MET HN 4.50 (# 350:10 Unique 4.02, 4.72 A) &rst ixpk= 350, nxpk= 10, iat= -1, 364, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 354, 355, &end # # 24 MET HG- 24 MET HN 3.50 (# 351:10 Unique 2.18, 2.95 A) &rst ixpk= 351, nxpk= 10, iat= -1, 364, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 371, 372, &end # # 24 MET HB+ 24 MET HN 3.50 (# 352:10 Unique 2.47, 3.11 A) &rst ixpk= 352, nxpk= 10, iat= -1, 364, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 368, 369, &end # # 0 AMB 10-2:353 24 MET HN 2.80 (# 353:10 Single Ambig) &rst ixpk= 353, nxpk= 10, iat= -1, 364, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 368, 369, 351, 352, &end # # 66 GLN HB- 67 GLY HN 4.50 (# 354:10 Unique 3.24, 4.06 A) &rst ixpk= 354, nxpk= 10, iat= -1,1059, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1046,1047, &end # # 75 ALA MB 67 GLY HN 5.50 (# 355:10 Unique 3.68, 4.95 A) &rst ixpk= 355, nxpk= 10, iat= -1,1059, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1=1190,1191,1192, &end # # 0 AMB 10-2:356 58 SER HN 4.50 (# 356:10 Single Ambig) &rst ixpk= 356, nxpk= 10, iat= -1, 931, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 921, 922, 921, 922, &end # # 58 SER HA 58 SER HN 3.50 (# 357:10 Unique 2.80, 2.85 A) &rst ixpk= 357, nxpk= 10, iat= 933, 931, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 30 ASN HB+ 30 ASN HN 3.50 (# 358:10 Unique 2.18, 2.59 A) &rst ixpk= 358, nxpk= 10, iat= -1, 467, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 471, 472, &end # # 30 ASN HB- 30 ASN HN 3.50 (# 359:10 Unique 2.18, 2.59 A) &rst ixpk= 359, nxpk= 10, iat= -1, 467, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 471, 472, &end # # 14 THR MG2 14 THR HN 3.50 (# 360:10 Unique 3.31, 4.06 A) &rst ixpk= 360, nxpk= 10, iat= -1, 213, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 219, 220, 221, &end # # 0 AMB 10-2:361 14 THR HN 5.50 (# 361:10 Single Ambig) &rst ixpk= 361, nxpk= 10, iat= -1, 213, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1217,1218,1245,1246, &end # # 0 AMB 10-2:362 14 THR HN 4.50 (# 362:10 Single Ambig) &rst ixpk= 362, nxpk= 10, iat= -1, 213, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 198, 199, 201, &end # # 0 AMB 10-2:363 14 THR HN 4.50 (# 363:10 Single Ambig) &rst ixpk= 363, nxpk= 10, iat= -1, 213, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 198, 199,1220,1221,1220,1221, &end # # 0 AMB 10-2:364 14 THR HN 4.50 (# 364:10 Single Ambig) &rst ixpk= 364, nxpk= 10, iat= -1, 213, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 203, 204, 205, 207, 208, 209, 758, 759, 760, 390, 391, 392, 394, 395, 396, &end # # 16 LEU MDX 14 THR HN 3.50 (# 365:10 Unique 3.19, 5.02 A) &rst ixpk= 365, nxpk= 10, iat= -1, 213, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 250, 251, 252, 254, 255, 256, &end # # 0 AMB 10-2:366 70 ILE HN 3.50 (# 366:10 Single Ambig) &rst ixpk= 366, nxpk= 10, iat= -1,1108, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1118,1119,1112, &end # # 0 AMB 10-2:367 70 ILE HN 4.50 (# 367:10 Single Ambig) &rst ixpk= 367, nxpk= 10, iat= -1,1108, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1090,1091,1096,1097,1093,1094, &end # # 70 ILE HG1+ 70 ILE HN 4.50 (# 368:10 Unique 2.13, 2.92 A) &rst ixpk= 368, nxpk= 10, iat= -1,1108, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1118,1119, &end # # 0 AMB 10-2:369 70 ILE HN 4.50 (# 369:10 Single Ambig) &rst ixpk= 369, nxpk= 10, iat= -1,1108, r1= 1.30, r2= 1.80, r3= 5.88, r4= 6.38, igr1=1093,1094,1190,1191,1192, &end # # 36 LYS HB+ 36 LYS HN 4.50 (# 371:10 Unique 2.55, 3.10 A) &rst ixpk= 371, nxpk= 10, iat= -1, 559, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 563, 564, &end # # 0 AMB 10-2:372 36 LYS HN 4.50 (# 372:10 Single Ambig) &rst ixpk= 372, nxpk= 10, iat= -1, 559, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 566, 567, 569, 570, &end # # 36 LYS HB- 36 LYS HN 3.50 (# 373:10 Unique 2.55, 3.10 A) &rst ixpk= 373, nxpk= 10, iat= -1, 559, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 563, 564, &end # # 0 AMB 10-2:374 77 LYS HN 3.50 (# 374:10 Single Ambig) &rst ixpk= 374, nxpk= 10, iat= -1,1213, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1203,1204, 231, 232, &end # # 77 LYS HB+ 77 LYS HN 3.50 (# 375:10 Unique 2.47, 2.92 A) &rst ixpk= 375, nxpk= 10, iat= -1,1213, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1217,1218, &end # # 77 LYS HB- 77 LYS HN 3.50 (# 376:10 Unique 2.47, 2.92 A) &rst ixpk= 376, nxpk= 10, iat= -1,1213, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1217,1218, &end # # 0 AMB 10-2:378 59 ASN HN 4.50 (# 378:10 Single Ambig) &rst ixpk= 378, nxpk= 10, iat= -1, 942, r1= 1.30, r2= 1.80, r3= 5.88, r4= 6.38, igr1= 98, 99, 960, 961, 962, &end # # 0 AMB 10-2:379 59 ASN HN 2.80 (# 379:10 Single Ambig) &rst ixpk= 379, nxpk= 10, iat= -1, 942, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 946, 947, 946, 947, &end # # 47 ILE HB 48 ALA HN 3.50 (# 380:10 Unique 2.48, 2.60 A) &rst ixpk= 380, nxpk= 10, iat= 756, 771, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 13 LEU HB+ 48 ALA HN 3.50 (# 381:10 Unique 2.98, 3.35 A) &rst ixpk= 381, nxpk= 10, iat= -1, 771, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 198, 199, &end # # 13 LEU HB- 48 ALA HN 3.50 (# 382:10 Unique 2.98, 3.35 A) &rst ixpk= 382, nxpk= 10, iat= -1, 771, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 198, 199, &end # # 48 ALA MB 48 ALA HN 3.50 (# 383:10 Unique 2.91, 3.48 A) &rst ixpk= 383, nxpk= 10, iat= -1, 771, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 775, 776, 777, &end # # 0 AMB 10-2:384 0 AMB 10-1:384 3.50 (# 384:10 Double Ambig) &rst ixpk= 384, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06, igr1= 970, 971, 972, 762, 763, 758, 759, 760, igr2= 976, 771, &end # # 16 LEU HG 48 ALA HN 4.50 (# 385:10 Unique 4.23, 4.37 A) &rst ixpk= 385, nxpk= 10, iat= 248, 771, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 62 LYS HB+ 62 LYS HN 3.50 (# 386:10 Unique 2.15, 2.48 A) &rst ixpk= 386, nxpk= 10, iat= -1, 976, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 980, 981, &end # # 0 AMB 10-2:387 27 MET HN 2.80 (# 387:10 Single Ambig) &rst ixpk= 387, nxpk= 10, iat= -1, 411, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 415, 416, 415, 416, &end # # 0 AMB 10-2:388 27 MET HN 3.50 (# 388:10 Single Ambig) &rst ixpk= 388, nxpk= 10, iat= -1, 411, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 418, 419, 418, 419, &end # # 13 LEU HB- 16 LEU HN 5.50 (# 389:10 Unique 5.37, 6.25 A) &rst ixpk= 389, nxpk= 10, iat= -1, 241, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 198, 199, &end # # 16 LEU HB+ 16 LEU HN 3.50 (# 390:10 Unique 2.58, 3.16 A) &rst ixpk= 390, nxpk= 10, iat= -1, 241, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 245, 246, &end # # 16 LEU MDX 16 LEU HN 3.50 (# 391:10 Unique 3.29, 4.28 A) &rst ixpk= 391, nxpk= 10, iat= -1, 241, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 250, 251, 252, 254, 255, 256, &end # # 16 LEU HG 16 LEU HN 3.50 (# 392:10 Unique 2.18, 2.23 A) &rst ixpk= 392, nxpk= 10, iat= 248, 241, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 63 GLU HG+ 63 GLU HN 3.50 (# 393:10 Unique 2.23, 2.98 A) &rst ixpk= 393, nxpk= 10, iat= -1, 998, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1005,1006, &end # # 63 GLU HG- 63 GLU HN 3.50 (# 394:10 Unique 2.23, 2.98 A) &rst ixpk= 394, nxpk= 10, iat= -1, 998, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1005,1006, &end # # 0 AMB 10-2:395 63 GLU HN 2.80 (# 395:10 Single Ambig) &rst ixpk= 395, nxpk= 10, iat= -1, 998, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1=1002,1003, 980, 981, &end # # 0 AMB 10-2:396 63 GLU HN 4.50 (# 396:10 Single Ambig) &rst ixpk= 396, nxpk= 10, iat= -1, 998, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1017,1018,1019, 960, 961, 962, &end # # 62 LYS HD- 63 GLU HN 4.50 (# 397:10 Unique 2.74, 4.47 A) &rst ixpk= 397, nxpk= 10, iat= -1, 998, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 986, 987, &end # # 62 LYS HD+ 63 GLU HN 4.50 (# 398:10 Unique 2.74, 4.47 A) &rst ixpk= 398, nxpk= 10, iat= -1, 998, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 986, 987, &end # # 15 ASN HB- 15 ASN HD2+ 3.50 (# 399:10 Unique 2.21, 3.26 A) &rst ixpk= 399, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 231, 232, igr2= 236, 237, &end # # 75 ALA MB 15 ASN HD2+ 4.50 (# 400:10 Unique 3.01, 4.42 A) &rst ixpk= 400, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1190,1191,1192, igr2= 236, 237, &end # # 0 AMB 10-2:401 54 THR HN 3.50 (# 401:10 Single Ambig) &rst ixpk= 401, nxpk= 10, iat= -1, 866, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 921, 922, 921, 922, &end # # 53 THR MG2 54 THR HN 4.50 (# 402:10 Unique 3.24, 4.05 A) &rst ixpk= 402, nxpk= 10, iat= -1, 866, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 858, 859, 860, &end # # 54 THR MG2 54 THR HN 3.50 (# 403:10 Unique 3.78, 4.35 A) &rst ixpk= 403, nxpk= 10, iat= -1, 866, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 872, 873, 874, &end # # 69 LYS HE+ 69 LYS HN 5.50 (# 404:10 Unique 4.78, 5.46 A) &rst ixpk= 404, nxpk= 10, iat= -1,1086, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1099,1100, &end # # 0 AMB 10-2:405 32 PHE HN 4.50 (# 405:10 Single Ambig) &rst ixpk= 405, nxpk= 10, iat= -1, 498, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 488, 489, 488, 489, &end # # 0 AMB 10-2:406 10 ILE HN 3.50 (# 406:10 Single Ambig) &rst ixpk= 406, nxpk= 10, iat= -1, 136, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 126, 127, 126, 127, &end # # 66 GLN HG- 66 GLN HE2- 3.50 (# 407:10 Unique 2.19, 3.20 A) &rst ixpk= 407, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1049,1050, igr2=1054,1055, &end # # 66 GLN HG+ 66 GLN HE2- 3.50 (# 408:10 Unique 2.19, 3.20 A) &rst ixpk= 408, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1049,1050, igr2=1054,1055, &end # # 0 AMB 10-2:409 36 LYS HN 4.50 (# 409:10 Single Ambig) &rst ixpk= 409, nxpk= 10, iat= -1, 559, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 543, 544, 836, 837, 836, 837, &end # # 0 AMB 10-2:410 54 THR HN 3.50 (# 410:10 Single Ambig) &rst ixpk= 410, nxpk= 10, iat= -1, 866, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 836, 837, 836, 837, &end # # 65 LEU MDY 65 LEU HN 3.50 (# 411:10 Unique 3.99, 4.79 A) &rst ixpk= 411, nxpk= 10, iat= -1,1023, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1032,1033,1034,1036,1037,1038, &end # # 65 LEU MDX 65 LEU HN 4.50 (# 412:10 Unique 3.99, 4.79 A) &rst ixpk= 412, nxpk= 10, iat= -1,1023, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1032,1033,1034,1036,1037,1038, &end # # 0 AMB 10-2:413 29 PHE HN 5.50 (# 413:10 Single Ambig) &rst ixpk= 413, nxpk= 10, iat= -1, 447, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1=1032,1033,1034,1036,1037,1038, 437, 438, 439, 441, 442, 443, &end # # 0 AMB 10-2:414 0 AMB 10-1:414 4.50 (# 414:10 Double Ambig) &rst ixpk= 414, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.58, r4= 9.08, igr1=1032,1033,1034,1036,1037,1038, 437, 438, 439, 441, 442, 443, igr2= 493, 494, 493, 494, &end # # 69 LYS HB- 69 LYS HN 3.50 (# 416:10 Unique 2.42, 3.05 A) &rst ixpk= 416, nxpk= 10, iat= -1,1086, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1090,1091, &end # # 69 LYS HG+ 69 LYS HN 4.50 (# 417:10 Unique 2.16, 3.13 A) &rst ixpk= 417, nxpk= 10, iat= -1,1086, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1093,1094, &end # # 0 AMB 10-2:418 74 HIS HN 4.50 (# 418:10 Single Ambig) &rst ixpk= 418, nxpk= 10, iat= -1,1169, r1= 1.30, r2= 1.80, r3= 5.88, r4= 6.38, igr1=1161,1162,1163,1093,1094, &end # # 56 LEU MDX 56 LEU HN 4.50 (# 419:10 Unique 2.51, 3.93 A) &rst ixpk= 419, nxpk= 10, iat= -1, 895, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 904, 905, 906, 908, 909, 910, &end # # 0 AMB 10-2:420 56 LEU HN 2.80 (# 420:10 Single Ambig) &rst ixpk= 420, nxpk= 10, iat= -1, 895, r1= 1.30, r2= 1.80, r3= 3.87, r4= 4.37, igr1= 899, 900, 902, 884, 885, 884, 885, &end # # 56 LEU HB- 56 LEU HN 3.50 (# 421:10 Unique 2.28, 2.96 A) &rst ixpk= 421, nxpk= 10, iat= -1, 895, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 899, 900, &end # # 54 THR MG2 56 LEU HN 4.50 (# 422:10 Unique 4.37, 4.91 A) &rst ixpk= 422, nxpk= 10, iat= -1, 895, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 872, 873, 874, &end # # 31 GLN HB+ 32 PHE HN 4.50 (# 423:10 Unique 3.38, 3.92 A) &rst ixpk= 423, nxpk= 10, iat= -1, 498, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 485, 486, &end # # 61 ALA MB 32 PHE HN 5.50 (# 425:10 Unique 5.43, 6.42 A) &rst ixpk= 425, nxpk= 10, iat= -1, 498, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 970, 971, 972, &end # # 10 ILE HB 10 ILE HN 3.50 (# 426:10 Unique 2.73, 2.89 A) &rst ixpk= 426, nxpk= 10, iat= 140, 136, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:427 10 ILE HN 5.50 (# 427:10 Single Ambig) &rst ixpk= 427, nxpk= 10, iat= -1, 136, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1330,1331,1330,1331, &end # # 0 AMB 10-2:428 10 ILE HN 4.50 (# 428:10 Single Ambig) &rst ixpk= 428, nxpk= 10, iat= -1, 136, r1= 1.30, r2= 1.80, r3= 6.22, r4= 6.72, igr1=1292,1293,1294,1327,1328,1327,1328, &end # # 10 ILE MG2 10 ILE HN 4.50 (# 429:10 Unique 4.44, 4.81 A) &rst ixpk= 429, nxpk= 10, iat= -1, 136, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 142, 143, 144, &end # # 44 ARG HB+ 44 ARG HN 3.50 (# 431:10 Unique 2.27, 3.10 A) &rst ixpk= 431, nxpk= 10, iat= -1, 699, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 703, 704, &end # # 0 AMB 10-2:432 44 ARG HN 3.50 (# 432:10 Single Ambig) &rst ixpk= 432, nxpk= 10, iat= -1, 699, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 661, 662, 663, 665, 666, 667, 661, 662, 663, 665, 666, 667, &end # # 47 ILE MD1 44 ARG HN 4.50 (# 433:10 Unique 4.06, 5.09 A) &rst ixpk= 433, nxpk= 10, iat= -1, 699, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 765, 766, 767, &end # # 44 ARG HB- 44 ARG HN 3.50 (# 434:10 Unique 2.27, 3.10 A) &rst ixpk= 434, nxpk= 10, iat= -1, 699, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 703, 704, &end # # 0 AMB 10-2:435 44 ARG HN 4.50 (# 435:10 Single Ambig) &rst ixpk= 435, nxpk= 10, iat= -1, 699, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 706, 707, 706, 707, &end # # 64 ALA MB 65 LEU HN 2.80 (# 436:10 Unique 2.66, 3.49 A) &rst ixpk= 436, nxpk= 10, iat= -1,1023, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1=1017,1018,1019, &end # # 7 PRO HB- 59 ASN HD2+ 4.50 (# 437:10 Unique 4.99, 5.94 A) &rst ixpk= 437, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 98, 99, igr2= 951, 952, &end # # 0 AMB 10-2:438 65 LEU HN 3.50 (# 438:10 Single Ambig) &rst ixpk= 438, nxpk= 10, iat= -1,1023, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1027,1028,1027,1028, &end # # 65 LEU HG 65 LEU HN 3.50 (# 439:10 Unique 2.80, 2.84 A) &rst ixpk= 439, nxpk= 10, iat=1030,1023, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:440 0 AMB 10-1:440 3.50 (# 440:10 Double Ambig) &rst ixpk= 440, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.06, r4= 6.56, igr1= 904, 905, 906, 908, 909, 910,1248,1249,1250, igr2= 951, 952,1023, &end # # 28 LEU HB+ 29 PHE HN 4.50 (# 441:10 Unique 2.38, 2.88 A) &rst ixpk= 441, nxpk= 10, iat= -1, 447, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 432, 433, &end # # 28 LEU HB- 29 PHE HN 4.50 (# 442:10 Unique 2.38, 2.88 A) &rst ixpk= 442, nxpk= 10, iat= -1, 447, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 432, 433, &end # # 28 LEU HG 29 PHE HN 4.50 (# 443:10 Unique 4.50, 4.51 A) &rst ixpk= 443, nxpk= 10, iat= 435, 447, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 31 GLN HB+ 31 GLN HE2+ 5.50 (# 444:10 Unique 2.52, 3.61 A) &rst ixpk= 444, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 485, 486, igr2= 493, 494, &end # # 31 GLN HB- 31 GLN HE2+ 5.50 (# 445:10 Unique 2.52, 3.61 A) &rst ixpk= 445, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 485, 486, igr2= 493, 494, &end # # 78 ILE MG2 66 GLN HE2- 5.50 (# 446:10 Unique 4.32, 5.62 A) &rst ixpk= 446, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1241,1242,1243, igr2=1054,1055, &end # # 0 AMB 10-2:447 66 GLN HE2- 4.50 (# 447:10 Single Ambig) &rst ixpk= 447, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.99, r4= 7.49, igr1=1239,1223,1224,1223,1224,1245,1246, igr2=1054,1055, &end # # 0 AMB 10-2:448 71 THR HN 4.50 (# 448:10 Single Ambig) &rst ixpk= 448, nxpk= 10, iat= -1,1127, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1090,1091,1118,1119, &end # # 70 ILE HB 71 THR HN 3.50 (# 449:10 Unique 2.50, 2.55 A) &rst ixpk= 449, nxpk= 10, iat=1112,1127, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:450 71 THR HN 4.50 (# 450:10 Single Ambig) &rst ixpk= 450, nxpk= 10, iat= -1,1127, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1090,1091,1096,1097, &end # # 0 AMB 10-2:451 71 THR HN 4.50 (# 451:10 Single Ambig) &rst ixpk= 451, nxpk= 10, iat= -1,1127, r1= 1.30, r2= 1.80, r3= 5.88, r4= 6.38, igr1=1093,1094,1190,1191,1192, &end # # 70 ILE MD1 71 THR HN 4.50 (# 452:10 Unique 4.56, 5.38 A) &rst ixpk= 452, nxpk= 10, iat= -1,1127, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1121,1122,1123, &end # # 74 HIS HB+ 74 HIS HN 4.50 (# 453:10 Unique 2.68, 3.25 A) &rst ixpk= 453, nxpk= 10, iat= -1,1169, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1173,1174, &end # # 74 HIS HB- 74 HIS HN 3.50 (# 454:10 Unique 2.68, 3.25 A) &rst ixpk= 454, nxpk= 10, iat= -1,1169, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1173,1174, &end # # 0 AMB 10-2:455 56 LEU HN 4.50 (# 455:10 Single Ambig) &rst ixpk= 455, nxpk= 10, iat= -1, 895, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 921, 922, 921, 922, &end # # 55 GLU HG+ 56 LEU HN 4.50 (# 456:10 Unique 4.09, 4.81 A) &rst ixpk= 456, nxpk= 10, iat= -1, 895, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 887, 888, &end # # 41 VAL HB 44 ARG HN 4.50 (# 457:10 Unique 2.62, 3.31 A) &rst ixpk= 457, nxpk= 10, iat= 659, 699, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 45 HIS HB+ 44 ARG HN 5.50 (# 458:10 Unique 4.52, 5.96 A) &rst ixpk= 458, nxpk= 10, iat= -1, 699, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 727, 728, &end # # 43 ASN HB- 44 ARG HN 4.50 (# 459:10 Unique 2.73, 3.89 A) &rst ixpk= 459, nxpk= 10, iat= -1, 699, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 689, 690, &end # # 0 AMB 10-2:460 0 AMB 10-1:460 3.50 (# 460:10 Double Ambig) &rst ixpk= 460, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06, igr1= 946, 947, 946, 947, igr2= 951, 952, 951, 952, &end # # 66 GLN HB- 65 LEU HN 5.50 (# 461:10 Unique 4.35, 5.11 A) &rst ixpk= 461, nxpk= 10, iat= -1,1023, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1046,1047, &end # # 29 PHE HB- 29 PHE HN 3.50 (# 462:10 Unique 2.35, 3.00 A) &rst ixpk= 462, nxpk= 10, iat= -1, 447, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 451, 452, &end # # 29 PHE HB+ 29 PHE HN 4.50 (# 463:10 Unique 2.35, 3.00 A) &rst ixpk= 463, nxpk= 10, iat= -1, 447, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 451, 452, &end # # 76 MET ME 29 PHE HN 5.50 (# 464:10 Unique 5.46, 6.64 A) &rst ixpk= 464, nxpk= 10, iat= -1, 447, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1=1207,1208,1209, &end # # 0 AMB 10-2:465 0 AMB 10-1:465 3.50 (# 465:10 Double Ambig) &rst ixpk= 465, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06, igr1= 488, 489, 488, 489, igr2= 493, 494, 493, 494, &end # # 74 HIS HB- 71 THR HN 4.50 (# 466:10 Unique 2.47, 3.72 A) &rst ixpk= 466, nxpk= 10, iat= -1,1127, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1173,1174, &end # # 74 HIS HB+ 71 THR HN 5.50 (# 467:10 Unique 2.47, 3.72 A) &rst ixpk= 467, nxpk= 10, iat= -1,1127, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1173,1174, &end # # 68 PHE HB+ 69 LYS HN 5.50 (# 468:10 Unique 4.33, 4.38 A) &rst ixpk= 468, nxpk= 10, iat= -1,1086, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1070,1071, &end # # 0 AMB 10-2:469 32 PHE HN 3.50 (# 469:10 Single Ambig) &rst ixpk= 469, nxpk= 10, iat= -1, 498, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 502, 503, 543, 544, &end # # 73 THR MG2 73 THR HN 4.50 (# 470:10 Unique 2.39, 3.41 A) &rst ixpk= 470, nxpk= 10, iat= -1,1155, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1161,1162,1163, &end # # 0 AMB 10-2:471 35 PHE HN 3.50 (# 471:10 Single Ambig) &rst ixpk= 471, nxpk= 10, iat= -1, 539, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 543, 544, 502, 503, &end # # 57 GLN HB- 57 GLN HN 4.50 (# 473:10 Unique 2.43, 3.04 A) &rst ixpk= 473, nxpk= 10, iat= -1, 914, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 918, 919, &end # # 0 AMB 10-2:474 57 GLN HN 3.50 (# 474:10 Single Ambig) &rst ixpk= 474, nxpk= 10, iat= -1, 914, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 921, 922, 921, 922, &end # # 56 LEU HB+ 57 GLN HN 3.50 (# 475:10 Unique 2.80, 3.25 A) &rst ixpk= 475, nxpk= 10, iat= -1, 914, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 899, 900, &end # # 56 LEU HB- 57 GLN HN 4.50 (# 476:10 Unique 2.80, 3.25 A) &rst ixpk= 476, nxpk= 10, iat= -1, 914, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 899, 900, &end # # 54 THR MG2 57 GLN HN 4.50 (# 477:10 Unique 5.20, 5.45 A) &rst ixpk= 477, nxpk= 10, iat= -1, 914, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 872, 873, 874, &end # # 0 AMB 10-2:478 60 ALA HN 3.50 (# 478:10 Single Ambig) &rst ixpk= 478, nxpk= 10, iat= -1, 956, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 946, 947, 946, 947, &end # # 60 ALA MB 60 ALA HN 2.80 (# 479:10 Unique 2.54, 2.91 A) &rst ixpk= 479, nxpk= 10, iat= -1, 956, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 960, 961, 962, &end # # 0 AMB 10-2:480 60 ALA HN 5.50 (# 480:10 Single Ambig) &rst ixpk= 480, nxpk= 10, iat= -1, 956, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 904, 905, 906, 908, 909, 910, 164, 165, 166, 168, 169, 170, &end # # 19 GLU HB- 20 THR HN 4.50 (# 481:10 Unique 3.29, 3.98 A) &rst ixpk= 481, nxpk= 10, iat= -1, 304, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 293, 294, &end # # 16 LEU HB+ 20 THR HN 4.50 (# 482:10 Unique 4.47, 4.75 A) &rst ixpk= 482, nxpk= 10, iat= -1, 304, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 245, 246, &end # # 19 GLU HB+ 20 THR HN 4.50 (# 483:10 Unique 3.29, 3.98 A) &rst ixpk= 483, nxpk= 10, iat= -1, 304, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 293, 294, &end # # 0 AMB 10-2:484 20 THR HN 4.50 (# 484:10 Single Ambig) &rst ixpk= 484, nxpk= 10, iat= -1, 304, r1= 1.30, r2= 1.80, r3= 5.88, r4= 6.38, igr1= 267, 268,1114,1115,1116, &end # # 0 AMB 10-2:485 25 LEU HN 5.50 (# 485:10 Single Ambig) &rst ixpk= 485, nxpk= 10, iat= -1, 381, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 371, 372, 354, 355, &end # # 24 MET HB+ 25 LEU HN 3.50 (# 486:10 Unique 2.37, 2.97 A) &rst ixpk= 486, nxpk= 10, iat= -1, 381, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 368, 369, &end # # 24 MET HB- 25 LEU HN 2.80 (# 487:10 Unique 2.37, 2.97 A) &rst ixpk= 487, nxpk= 10, iat= -1, 381, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 368, 369, &end # # 25 LEU MDY 25 LEU HN 3.50 (# 488:10 Unique 3.03, 4.32 A) &rst ixpk= 488, nxpk= 10, iat= -1, 381, 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 HN 4.50 (# 489:10 Unique 2.44, 3.07 A) &rst ixpk= 489, nxpk= 10, iat= -1, 381, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 385, 386, &end # # 0 AMB 10-2:490 25 LEU HN 4.50 (# 490:10 Single Ambig) &rst ixpk= 490, nxpk= 10, iat= -1, 381, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 602, 603, 604, 606, 607, 608, 432, 433, &end # # 25 LEU MDX 25 LEU HN 3.50 (# 491:10 Unique 3.03, 4.32 A) &rst ixpk= 491, nxpk= 10, iat= -1, 381, 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 HN 3.50 (# 492:10 Unique 2.35, 2.41 A) &rst ixpk= 492, nxpk= 10, iat= 388, 381, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 38 VAL MGX 25 LEU HN 5.50 (# 493:10 Unique 4.00, 5.45 A) &rst ixpk= 493, nxpk= 10, iat= -1, 381, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 602, 603, 604, 606, 607, 608, &end # # 0 AMB 10-2:494 0 AMB 10-1:494 2.80 (# 494:10 Double Ambig) &rst ixpk= 494, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94, igr1= 689, 690, 689, 690, igr2= 694, 695, 694, 695, &end # # 5 GLN HG+ 5 GLN HE2+ 3.50 (# 495:10 Unique 2.34, 3.38 A) &rst ixpk= 495, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 67, 68, igr2= 72, 73, &end # # 5 GLN HG- 5 GLN HE2+ 3.50 (# 496:10 Unique 2.34, 3.38 A) &rst ixpk= 496, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 67, 68, igr2= 72, 73, &end # # 5 GLN HB+ 5 GLN HE2+ 4.50 (# 497:10 Unique 3.68, 4.47 A) &rst ixpk= 497, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 64, 65, igr2= 72, 73, &end # # 0 AMB 10-2:498 0 AMB 10-1:498 4.50 (# 498:10 Double Ambig) &rst ixpk= 498, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1=1308,1309,1308,1309, igr2= 72, 73, 72, 73, &end # # 21 ASN HB+ 21 ASN HD2+ 3.50 (# 499:10 Unique 2.24, 3.30 A) &rst ixpk= 499, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 322, 323, igr2= 327, 328, &end # # 21 ASN HB- 21 ASN HD2+ 3.50 (# 500:10 Unique 2.24, 3.30 A) &rst ixpk= 500, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 322, 323, igr2= 327, 328, &end # # 2 GLN HG+ 2 GLN HE2+ 3.50 (# 501:10 Unique 2.23, 3.44 A) &rst ixpk= 501, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 21, 22, igr2= 26, 27, &end # # 0 AMB 10-2:502 0 AMB 10-1:502 4.50 (# 502:10 Double Ambig) &rst ixpk= 502, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.39, r4= 8.89, igr1=1220,1221,1220,1221,1260,1261,1262, igr2= 26, 27, 26, 27, 26, 27, &end # # 0 AMB 10-2:503 0 AMB 10-1:503 4.50 (# 503:10 Double Ambig) &rst ixpk= 503, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1= 109, 110,1272,1273, igr2= 114, 115, 114, 115, &end # # 8 ASN HB- 8 ASN HD2+ 3.50 (# 504:10 Unique 2.24, 3.20 A) &rst ixpk= 504, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 109, 110, igr2= 114, 115, &end # # 82 LYS HG+ 8 ASN HD2+ 5.50 (# 505:10 Unique 5.38, 6.86 A) &rst ixpk= 505, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1305,1306, igr2= 114, 115, &end # # 0 AMB 10-2:506 0 AMB 10-1:506 4.50 (# 506:10 Double Ambig) &rst ixpk= 506, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1=1330,1331,1330,1331, igr2= 114, 115, 114, 115, &end # # 0 AMB 10-2:507 0 AMB 10-1:507 3.50 (# 507:10 Double Ambig) &rst ixpk= 507, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1=1327,1328,1327,1328,1292,1293,1294, igr2= 114, 115, 114, 115, 114, 115, &end # # 0 AMB 10-2:508 0 AMB 10-1:508 3.50 (# 508:10 Double Ambig) &rst ixpk= 508, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06, igr1= 126, 127, 126, 127, igr2= 131, 132, 131, 132, &end # # 9 GLN HB+ 9 GLN HE2+ 4.50 (# 509:10 Unique 2.29, 3.40 A) &rst ixpk= 509, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 123, 124, igr2= 131, 132, &end # # 9 GLN HB- 9 GLN HE2+ 4.50 (# 510:10 Unique 2.29, 3.40 A) &rst ixpk= 510, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 123, 124, igr2= 131, 132, &end # # 0 AMB 10-2:511 0 AMB 10-1:511 5.50 (# 511:10 Double Ambig) &rst ixpk= 511, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.06, r4= 9.56, igr1= 149, 150, 151, 146, 147, igr2= 131, 132, 131, 132, &end # # 66 GLN HB- 66 GLN HN 3.50 (# 512:10 Unique 2.15, 2.84 A) &rst ixpk= 512, nxpk= 10, iat= -1,1042, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1046,1047, &end # # 66 GLN HB+ 66 GLN HN 2.80 (# 513:10 Unique 2.15, 2.84 A) &rst ixpk= 513, nxpk= 10, iat= -1,1042, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1046,1047, &end # # 66 GLN HG+ 66 GLN HN 4.50 (# 514:10 Unique 2.78, 3.61 A) &rst ixpk= 514, nxpk= 10, iat= -1,1042, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1049,1050, &end # # 21 ASN HB+ 21 ASN HN 4.50 (# 515:10 Unique 2.82, 3.26 A) &rst ixpk= 515, nxpk= 10, iat= -1, 318, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 322, 323, &end # # 21 ASN HB- 21 ASN HN 4.50 (# 516:10 Unique 2.82, 3.26 A) &rst ixpk= 516, nxpk= 10, iat= -1, 318, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 322, 323, &end # # 24 MET HG- 21 ASN HN 4.50 (# 517:10 Unique 2.44, 3.21 A) &rst ixpk= 517, nxpk= 10, iat= -1, 318, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 371, 372, &end # # 24 MET HB+ 21 ASN HN 3.50 (# 518:10 Unique 2.21, 3.16 A) &rst ixpk= 518, nxpk= 10, iat= -1, 318, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 368, 369, &end # # 0 AMB 10-2:519 21 ASN HN 5.50 (# 519:10 Single Ambig) &rst ixpk= 519, nxpk= 10, iat= -1, 318, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 351, 352, 336, 337, &end # # 24 MET HG+ 21 ASN HN 4.50 (# 520:10 Unique 2.44, 3.21 A) &rst ixpk= 520, nxpk= 10, iat= -1, 318, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 371, 372, &end # # 61 ALA HA 64 ALA HN 5.50 (# 521:10 Unique 3.30, 3.35 A) &rst ixpk= 521, nxpk= 10, iat= 968,1013, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 63 GLU HG+ 64 ALA HN 5.50 (# 522:10 Unique 2.81, 4.73 A) &rst ixpk= 522, nxpk= 10, iat= -1,1013, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1005,1006, &end # # 63 GLU HB- 64 ALA HN 3.50 (# 523:10 Unique 2.72, 3.30 A) &rst ixpk= 523, nxpk= 10, iat= -1,1013, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1002,1003, &end # # 63 GLU HB+ 64 ALA HN 3.50 (# 524:10 Unique 2.72, 3.30 A) &rst ixpk= 524, nxpk= 10, iat= -1,1013, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1002,1003, &end # # 63 GLU HG- 64 ALA HN 5.50 (# 525:10 Unique 2.81, 4.73 A) &rst ixpk= 525, nxpk= 10, iat= -1,1013, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1005,1006, &end # # 30 ASN HB+ 30 ASN HD2- 4.50 (# 526:10 Unique 2.24, 3.33 A) &rst ixpk= 526, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 471, 472, igr2= 476, 477, &end # # 30 ASN HB- 30 ASN HD2- 4.50 (# 527:10 Unique 2.24, 3.33 A) &rst ixpk= 527, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 471, 472, igr2= 476, 477, &end # # 0 AMB 10-2:528 0 AMB 10-1:528 3.50 (# 528:10 Double Ambig) &rst ixpk= 528, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06, igr1= 921, 922, 921, 922, igr2= 926, 927, 926, 927, &end # # 39 ARG HD- 39 ARG HE 5.50 (# 529:10 Unique 2.24, 2.65 A) &rst ixpk= 529, nxpk= 10, iat= -1, 625, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 622, 623, &end # # 39 ARG HD+ 39 ARG HE 4.50 (# 530:10 Unique 2.24, 2.65 A) &rst ixpk= 530, nxpk= 10, iat= -1, 625, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 622, 623, &end # # 39 ARG HB- 39 ARG HE 4.50 (# 531:10 Unique 2.61, 4.10 A) &rst ixpk= 531, nxpk= 10, iat= -1, 625, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 616, 617, &end # # 78 ILE MD1 66 GLN HN 3.50 (# 532:10 Unique 2.83, 3.76 A) &rst ixpk= 532, nxpk= 10, iat= -1,1042, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1248,1249,1250, &end # # 70 ILE MG2 21 ASN HN 5.50 (# 533:10 Unique 5.53, 6.25 A) &rst ixpk= 533, nxpk= 10, iat= -1, 318, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1=1114,1115,1116, &end # # 40 LEU MDX 21 ASN HN 5.50 (# 534:10 Unique 3.62, 5.46 A) &rst ixpk= 534, nxpk= 10, iat= -1, 318, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 645, 646, 647, 649, 650, 651, &end # # 0 AMB 10-2:535 21 ASN HN 4.50 (# 535:10 Single Ambig) &rst ixpk= 535, nxpk= 10, iat= -1, 318, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 645, 646, 647, 649, 650, 651, 390, 391, 392, 394, 395, 396, &end # # 25 LEU HG 21 ASN HN 5.50 (# 536:10 Unique 3.73, 3.87 A) &rst ixpk= 536, nxpk= 10, iat= 388, 318, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 78 ILE MG2 66 GLN HN 5.50 (# 537:10 Unique 5.05, 6.26 A) &rst ixpk= 537, nxpk= 10, iat= -1,1042, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1=1241,1242,1243, &end # # 65 LEU MDY 66 GLN HN 5.50 (# 538:10 Unique 5.30, 6.29 A) &rst ixpk= 538, nxpk= 10, iat= -1,1042, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1032,1033,1034,1036,1037,1038, &end # # 7 PRO HB- 8 ASN HN 5.50 (# 539:10 Unique 3.18, 3.58 A) &rst ixpk= 539, nxpk= 10, iat= -1, 105, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 98, 99, &end # # 7 PRO HA 8 ASN HN 3.50 (# 540:10 Unique 2.20, 2.24 A) &rst ixpk= 540, nxpk= 10, iat= 101, 105, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:541 37 GLU HN 2.80 (# 541:10 Single Ambig) &rst ixpk= 541, nxpk= 10, iat= -1, 581, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 821, 822, 821, 822, 585, 586, &end # # 0 AMB 10-2:542 37 GLU HN 4.50 (# 542:10 Single Ambig) &rst ixpk= 542, nxpk= 10, iat= -1, 581, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 824, 825, 600, &end # # 36 LYS HD+ 37 GLU HN 5.50 (# 543:10 Unique 4.81, 5.98 A) &rst ixpk= 543, nxpk= 10, iat= -1, 581, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 569, 570, &end # # 36 LYS HB+ 37 GLU HN 3.50 (# 544:10 Unique 2.42, 3.14 A) &rst ixpk= 544, nxpk= 10, iat= -1, 581, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 563, 564, &end # # 36 LYS HB- 37 GLU HN 3.50 (# 545:10 Unique 2.42, 3.14 A) &rst ixpk= 545, nxpk= 10, iat= -1, 581, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 563, 564, &end # # 30 ASN HB- 30 ASN HD2+ 4.50 (# 546:10 Unique 2.24, 3.33 A) &rst ixpk= 546, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 471, 472, igr2= 476, 477, &end # # 0 AMB 10-2:547 8 ASN HN 5.50 (# 547:10 Single Ambig) &rst ixpk= 547, nxpk= 10, iat= -1, 105, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 109, 110, 946, 947, &end # # 0 AMB 10-2:548 8 ASN HN 4.50 (# 548:10 Single Ambig) &rst ixpk= 548, nxpk= 10, iat= -1, 105, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 109, 110,1272,1273, &end # # 0 AMB 10-2:549 37 GLU HN 5.50 (# 549:10 Single Ambig) &rst ixpk= 549, nxpk= 10, iat= -1, 581, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 572, 573, 572, 573, &end # # 30 ASN HB+ 30 ASN HD2+ 4.50 (# 551:10 Unique 2.24, 3.33 A) &rst ixpk= 551, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 471, 472, igr2= 476, 477, &end # # 0 AMB 10-2:553 61 ALA HN 5.50 (# 553:10 Single Ambig) &rst ixpk= 553, nxpk= 10, iat= -1, 966, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 980, 981,1002,1003, &end # # 61 ALA MB 61 ALA HN 2.80 (# 554:10 Unique 2.48, 2.89 A) &rst ixpk= 554, nxpk= 10, iat= -1, 966, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 970, 971, 972, &end # # 58 SER HA 61 ALA HN 4.50 (# 555:10 Unique 3.29, 3.42 A) &rst ixpk= 555, nxpk= 10, iat= 933, 966, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 61 ALA HA 61 ALA HN 3.50 (# 556:10 Unique 2.85, 2.86 A) &rst ixpk= 556, nxpk= 10, iat= 968, 966, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 60 ALA MB 61 ALA HN 3.50 (# 557:10 Unique 2.64, 3.46 A) &rst ixpk= 557, nxpk= 10, iat= -1, 966, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 960, 961, 962, &end # # 0 AMB 10-2:558 28 LEU HN 4.50 (# 558:10 Single Ambig) &rst ixpk= 558, nxpk= 10, iat= -1, 428, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 418, 419, 418, 419, &end # # 29 PHE HB- 28 LEU HN 5.50 (# 559:10 Unique 4.77, 5.62 A) &rst ixpk= 559, nxpk= 10, iat= -1, 428, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 451, 452, &end # # 0 AMB 10-2:560 28 LEU HN 4.50 (# 560:10 Single Ambig) &rst ixpk= 560, nxpk= 10, iat= -1, 428, r1= 1.30, r2= 1.80, r3= 5.88, r4= 6.38, igr1= 422, 423, 424, 368, 369, &end # # 28 LEU HB- 28 LEU HN 3.50 (# 561:10 Unique 2.35, 3.01 A) &rst ixpk= 561, nxpk= 10, iat= -1, 428, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 432, 433, &end # # 28 LEU HG 28 LEU HN 3.50 (# 562:10 Unique 2.53, 2.59 A) &rst ixpk= 562, nxpk= 10, iat= 435, 428, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 28 LEU HB+ 28 LEU HN 3.50 (# 563:10 Unique 2.35, 3.01 A) &rst ixpk= 563, nxpk= 10, iat= -1, 428, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 432, 433, &end # # 25 LEU MDX 28 LEU HN 5.50 (# 564:10 Unique 4.86, 6.65 A) &rst ixpk= 564, nxpk= 10, iat= -1, 428, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 390, 391, 392, 394, 395, 396, &end # # 28 LEU MDY 28 LEU HN 4.50 (# 565:10 Unique 3.89, 4.58 A) &rst ixpk= 565, nxpk= 10, iat= -1, 428, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 437, 438, 439, 441, 442, 443, &end # # 28 LEU MDX 28 LEU HN 3.50 (# 566:10 Unique 3.89, 4.58 A) &rst ixpk= 566, nxpk= 10, iat= -1, 428, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 437, 438, 439, 441, 442, 443, &end # # 63 GLU HG+ 59 ASN HD2- 4.50 (# 568:10 Unique 3.04, 4.31 A) &rst ixpk= 568, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1005,1006, igr2= 951, 952, &end # # 63 GLU HG- 59 ASN HD2- 5.50 (# 569:10 Unique 3.04, 4.31 A) &rst ixpk= 569, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1005,1006, igr2= 951, 952, &end # # 0 AMB 10-2:570 59 ASN HD2- 3.50 (# 570:10 Single Ambig) &rst ixpk= 570, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 946, 947, 946, 947, igr2= 951, 952, &end # # 0 AMB 10-2:571 59 ASN HD2- 5.50 (# 571:10 Single Ambig) &rst ixpk= 571, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.07, r4= 8.57, igr1= 960, 961, 962, 98, 99, igr2= 951, 952, &end # # 0 AMB 10-2:572 31 GLN HN 5.50 (# 572:10 Single Ambig) &rst ixpk= 572, nxpk= 10, iat= -1, 481, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 502, 503, 543, 544, &end # # 31 GLN HB- 31 GLN HN 3.50 (# 573:10 Unique 2.33, 2.96 A) &rst ixpk= 573, nxpk= 10, iat= -1, 481, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 485, 486, &end # # 30 ASN HB+ 31 GLN HN 5.50 (# 574:10 Unique 3.12, 3.87 A) &rst ixpk= 574, nxpk= 10, iat= -1, 481, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 471, 472, &end # # 30 ASN HB- 31 GLN HN 4.50 (# 575:10 Unique 3.12, 3.87 A) &rst ixpk= 575, nxpk= 10, iat= -1, 481, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 471, 472, &end # # 0 AMB 10-2:576 31 GLN HN 3.50 (# 576:10 Single Ambig) &rst ixpk= 576, nxpk= 10, iat= -1, 481, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 488, 489, 488, 489, &end # # 31 GLN HB+ 31 GLN HN 3.50 (# 577:10 Unique 2.33, 2.96 A) &rst ixpk= 577, nxpk= 10, iat= -1, 481, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 485, 486, &end # # 41 VAL HB 43 ASN HD2- 5.50 (# 578:10 Unique 5.38, 6.90 A) &rst ixpk= 578, nxpk= 10, iat= 659, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 694, 695, &end # # 0 AMB 10-2:580 43 ASN HD2- 3.50 (# 580:10 Single Ambig) &rst ixpk= 580, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 689, 690, 689, 690, igr2= 694, 695, &end # # 42 PRO HB- 43 ASN HD2- 5.50 (# 581:10 Unique 3.85, 7.99 A) &rst ixpk= 581, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 678, 679, igr2= 694, 695, &end # # 5 GLN HB+ 5 GLN HE2- 4.50 (# 582:10 Unique 3.68, 4.47 A) &rst ixpk= 582, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 64, 65, igr2= 72, 73, &end # # 5 GLN HG+ 5 GLN HE2- 3.50 (# 583:10 Unique 2.34, 3.38 A) &rst ixpk= 583, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 67, 68, igr2= 72, 73, &end # # 5 GLN HG- 5 GLN HE2- 4.50 (# 584:10 Unique 2.34, 3.38 A) &rst ixpk= 584, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 67, 68, igr2= 72, 73, &end # # 0 AMB 10-2:585 5 GLN HE2- 4.50 (# 585:10 Single Ambig) &rst ixpk= 585, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1=1308,1309,1308,1309, igr2= 72, 73, &end # # 21 ASN HB+ 21 ASN HD2- 4.50 (# 587:10 Unique 2.24, 3.30 A) &rst ixpk= 587, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 322, 323, igr2= 327, 328, &end # # 21 ASN HB- 21 ASN HD2- 3.50 (# 588:10 Unique 2.24, 3.30 A) &rst ixpk= 588, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 322, 323, igr2= 327, 328, &end # # 2 GLN HG+ 2 GLN HE2- 4.50 (# 589:10 Unique 2.23, 3.44 A) &rst ixpk= 589, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 21, 22, igr2= 26, 27, &end # # 8 ASN HB- 8 ASN HD2- 4.50 (# 590:10 Unique 2.24, 3.20 A) &rst ixpk= 590, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 109, 110, igr2= 114, 115, &end # # 10 ILE MD1 8 ASN HD2- 4.50 (# 591:10 Unique 2.92, 5.14 A) &rst ixpk= 591, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 149, 150, 151, igr2= 114, 115, &end # # 0 AMB 10-2:592 8 ASN HD2- 4.50 (# 592:10 Single Ambig) &rst ixpk= 592, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 109, 110,1272,1273, igr2= 114, 115, &end # # 0 AMB 10-2:593 8 ASN HD2- 4.50 (# 593:10 Single Ambig) &rst ixpk= 593, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 140,1324,1325,1324,1325, igr2= 114, 115, &end # # 0 AMB 10-2:594 8 ASN HD2- 3.50 (# 594:10 Single Ambig) &rst ixpk= 594, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.43, r4= 5.93, igr1=1327,1328,1327,1328,1292,1293,1294, igr2= 114, 115, &end # # 10 ILE MG2 8 ASN HD2- 5.50 (# 595:10 Unique 3.91, 5.08 A) &rst ixpk= 595, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 142, 143, 144, igr2= 114, 115, &end # # 82 LYS HG+ 8 ASN HD2- 5.50 (# 596:10 Unique 5.38, 6.86 A) &rst ixpk= 596, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1305,1306, igr2= 114, 115, &end # # 0 AMB 10-2:597 2 GLN HE2- 4.50 (# 597:10 Single Ambig) &rst ixpk= 597, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.99, r4= 7.49, igr1=1220,1221,1220,1221,1260,1261,1262, igr2= 26, 27, &end # # 14 THR MG2 2 GLN HE2- 5.50 (# 598:10 Unique 2.07, 4.92 A) &rst ixpk= 598, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 219, 220, 221, igr2= 26, 27, &end # # 0 AMB 10-2:600 0 AMB 10-1:600 5.50 (# 600:10 Double Ambig) &rst ixpk= 600, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.34, r4= 9.84, igr1=1223,1224,1223,1224, 485, 486, igr2= 26, 27, 493, 494, &end # # 0 AMB 10-2:601 31 GLN HE2- 4.50 (# 601:10 Single Ambig) &rst ixpk= 601, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 488, 489, 488, 489, igr2= 493, 494, &end # # 31 GLN HB+ 31 GLN HE2- 5.50 (# 602:10 Unique 2.52, 3.61 A) &rst ixpk= 602, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 485, 486, igr2= 493, 494, &end # # 28 LEU MDY 31 GLN HE2- 5.50 (# 603:10 Unique 3.32, 5.32 A) &rst ixpk= 603, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 437, 438, 439, 441, 442, 443, igr2= 493, 494, &end # # 0 AMB 10-2:604 31 GLN HE2- 4.50 (# 604:10 Single Ambig) &rst ixpk= 604, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1=1032,1033,1034,1036,1037,1038, 437, 438, 439, 441, 442, 443, igr2= 493, 494, &end # # 9 GLN HB- 9 GLN HE2- 5.50 (# 607:10 Unique 2.29, 3.40 A) &rst ixpk= 607, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 123, 124, igr2= 131, 132, &end # # 0 AMB 10-2:608 9 GLN HE2- 3.50 (# 608:10 Single Ambig) &rst ixpk= 608, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 126, 127, 126, 127, igr2= 131, 132, &end # # 9 GLN HB+ 9 GLN HE2- 5.50 (# 609:10 Unique 2.29, 3.40 A) &rst ixpk= 609, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 123, 124, igr2= 131, 132, &end # # 0 AMB 10-2:610 9 GLN HE2- 5.50 (# 610:10 Single Ambig) &rst ixpk= 610, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.07, r4= 8.57, igr1= 563, 564, 858, 859, 860, igr2= 131, 132, &end # # 0 AMB 10-2:611 9 GLN HE2- 5.50 (# 611:10 Single Ambig) &rst ixpk= 611, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.07, r4= 8.57, igr1= 149, 150, 151, 146, 147, igr2= 131, 132, &end # # 15 ASN HB- 15 ASN HD2- 4.50 (# 612:10 Unique 2.21, 3.26 A) &rst ixpk= 612, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 231, 232, igr2= 236, 237, &end # # 75 ALA MB 15 ASN HD2- 4.50 (# 613:10 Unique 3.01, 4.42 A) &rst ixpk= 613, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1190,1191,1192, igr2= 236, 237, &end # # 74 HIS HB- 15 ASN HD2- 5.50 (# 614:10 Unique 3.93, 4.95 A) &rst ixpk= 614, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1173,1174, igr2= 236, 237, &end # # 46 ASP HB- 47 ILE HN 5.50 (# 615:10 Unique 2.70, 4.17 A) &rst ixpk= 615, nxpk= 10, iat= -1, 752, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 744, 745, &end # # 44 ARG HB+ 47 ILE HN 4.50 (# 616:10 Unique 2.40, 3.78 A) &rst ixpk= 616, nxpk= 10, iat= -1, 752, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 703, 704, &end # # 47 ILE MD1 47 ILE HN 3.50 (# 617:10 Unique 2.11, 3.46 A) &rst ixpk= 617, nxpk= 10, iat= -1, 752, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 765, 766, 767, &end # # 44 ARG HB- 47 ILE HN 4.50 (# 618:10 Unique 2.40, 3.78 A) &rst ixpk= 618, nxpk= 10, iat= -1, 752, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 703, 704, &end # # 0 AMB 10-2:619 47 ILE HN 4.50 (# 619:10 Single Ambig) &rst ixpk= 619, nxpk= 10, iat= -1, 752, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 706, 707, 706, 707, 245, 246, &end # # 47 ILE HG1- 47 ILE HN 3.50 (# 620:10 Unique 1.98, 3.59 A) &rst ixpk= 620, nxpk= 10, iat= -1, 752, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 762, 763, &end # # 0 AMB 10-2:621 47 ILE HN 4.50 (# 621:10 Single Ambig) &rst ixpk= 621, nxpk= 10, iat= -1, 752, 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 # # 53 THR MG2 57 GLN HE2- 5.50 (# 624:10 Unique 2.63, 3.92 A) &rst ixpk= 624, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 858, 859, 860, igr2= 926, 927, &end # # 33 PRO HB- 57 GLN HE2- 5.50 (# 625:10 Unique 4.17, 6.06 A) &rst ixpk= 625, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 525, 526, igr2= 926, 927, &end # # 54 THR MG2 57 GLN HE2- 4.50 (# 626:10 Unique 3.89, 5.28 A) &rst ixpk= 626, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 872, 873, 874, igr2= 926, 927, &end # # 60 ALA HA 61 ALA HN 4.50 (# 627:10 Unique 3.55, 3.55 A) &rst ixpk= 627, nxpk= 10, iat= 958, 966, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 25 LEU HA 28 LEU HN 4.50 (# 628:10 Unique 2.99, 3.16 A) &rst ixpk= 628, nxpk= 10, iat= 383, 428, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:629 28 LEU HN 3.50 (# 629:10 Single Ambig) &rst ixpk= 629, nxpk= 10, iat= -1, 428, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 430, 413, 366, &end # # 31 GLN HA 31 GLN HN 2.80 (# 630:10 Unique 2.82, 2.82 A) &rst ixpk= 630, nxpk= 10, iat= 483, 481, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 10-2:632 8 ASN HD2- 4.50 (# 632:10 Single Ambig) &rst ixpk= 632, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1300,1322, 121, igr2= 114, 115, &end # # 28 LEU HA 31 GLN HE2- 4.50 (# 634:10 Unique 2.72, 3.39 A) &rst ixpk= 634, nxpk= 10, iat= 430, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 493, 494, &end # # 74 HIS HA 15 ASN HD2- 3.50 (# 636:10 Unique 2.61, 3.14 A) &rst ixpk= 636, nxpk= 10, iat=1171, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 236, 237, &end # # 15 ASN HB+ 15 ASN HD2- 3.50 (# 637:10 Unique 2.21, 3.26 A) &rst ixpk= 637, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 231, 232, igr2= 236, 237, &end # # 47 ILE HA 47 ILE HN 4.50 (# 638:10 Unique 2.91, 2.93 A) &rst ixpk= 638, nxpk= 10, iat= 754, 752, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 53 THR HB 57 GLN HE2- 5.50 (# 640:10 Unique 2.53, 3.17 A) &rst ixpk= 640, nxpk= 10, iat= 856, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 926, 927, &end # # 50 VAL HA 37 GLU HN 5.50 (# 641:10 Unique 4.51, 4.54 A) &rst ixpk= 641, nxpk= 10, iat= 803, 581, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:642 37 GLU HN 5.50 (# 642:10 Single Ambig) &rst ixpk= 642, nxpk= 10, iat= -1, 581, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 834, 541, &end # # 0 AMB 10-2:643 37 GLU HN 3.50 (# 643:10 Single Ambig) &rst ixpk= 643, nxpk= 10, iat= -1, 581, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 583, 561, &end # # 0 AMB 10-2:644 0 AMB 10-1:644 4.50 (# 644:10 Double Ambig) &rst ixpk= 644, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 469, 413, 483, igr2= 476, 477, 476, 477, 476, 477, &end # # 0 AMB 10-2:648 73 THR HN 5.50 (# 648:10 Single Ambig) &rst ixpk= 648, nxpk= 10, iat= -1,1155, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1157,1159, &end # # 65 LEU HA 66 GLN HN 4.50 (# 649:10 Unique 3.35, 3.37 A) &rst ixpk= 649, nxpk= 10, iat=1025,1042, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 66 GLN HA 66 GLN HN 3.50 (# 650:10 Unique 2.83, 2.86 A) &rst ixpk= 650, nxpk= 10, iat=1044,1042, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 35 PHE HA 35 PHE HN 5.50 (# 651:10 Unique 2.88, 2.91 A) &rst ixpk= 651, nxpk= 10, iat= 541, 539, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 34 GLY HA- 35 PHE HN 4.50 (# 652:10 Unique 3.07, 3.34 A) &rst ixpk= 652, nxpk= 10, iat= -1, 539, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 534, 535, &end # # 33 PRO HA 35 PHE HN 4.50 (# 653:10 Unique 4.02, 4.19 A) &rst ixpk= 653, nxpk= 10, iat= 528, 539, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:654 35 PHE HN 4.50 (# 654:10 Single Ambig) &rst ixpk= 654, nxpk= 10, iat= -1, 539, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 469, 519, 520, &end # # 32 PHE HB+ 35 PHE HN 4.50 (# 655:10 Unique 2.91, 3.66 A) &rst ixpk= 655, nxpk= 10, iat= -1, 539, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 502, 503, &end # # 21 ASN HA 21 ASN HN 3.50 (# 656:10 Unique 2.87, 2.90 A) &rst ixpk= 656, nxpk= 10, iat= 320, 318, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:657 21 ASN HN 4.50 (# 657:10 Single Ambig) &rst ixpk= 657, nxpk= 10, iat= -1, 318, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 308, 366, &end # # 20 THR HA 21 ASN HN 2.80 (# 658:10 Unique 2.25, 2.31 A) &rst ixpk= 658, nxpk= 10, iat= 306, 318, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 54 THR HB 57 GLN HN 5.50 (# 659:10 Unique 3.01, 3.10 A) &rst ixpk= 659, nxpk= 10, iat= 870, 914, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:660 57 GLN HN 3.50 (# 660:10 Single Ambig) &rst ixpk= 660, nxpk= 10, iat= -1, 914, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 897, 935, 936, &end # # 57 GLN HA 57 GLN HN 3.50 (# 661:10 Unique 2.89, 2.91 A) &rst ixpk= 661, nxpk= 10, iat= 916, 914, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 59 ASN HA 60 ALA HN 4.50 (# 663:10 Unique 3.56, 3.57 A) &rst ixpk= 663, nxpk= 10, iat= 944, 956, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 56 LEU HA 60 ALA HN 4.50 (# 664:10 Unique 3.87, 3.99 A) &rst ixpk= 664, nxpk= 10, iat= 897, 956, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 60 ALA HA 60 ALA HN 3.50 (# 665:10 Unique 2.84, 2.84 A) &rst ixpk= 665, nxpk= 10, iat= 958, 956, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 64 ALA HA 64 ALA HN 3.50 (# 666:10 Unique 2.83, 2.83 A) &rst ixpk= 666, nxpk= 10, iat=1015,1013, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 63 GLU HA 64 ALA HN 3.50 (# 667:10 Unique 3.52, 3.54 A) &rst ixpk= 667, nxpk= 10, iat=1000,1013, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 20 THR HA 20 THR HN 3.50 (# 668:10 Unique 2.85, 2.87 A) &rst ixpk= 668, nxpk= 10, iat= 306, 304, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:671 20 THR HN 3.50 (# 671:10 Single Ambig) &rst ixpk= 671, nxpk= 10, iat= -1, 304, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 308, 291, &end # # 18 GLU HA 20 THR HN 4.50 (# 672:10 Unique 3.18, 3.45 A) &rst ixpk= 672, nxpk= 10, iat= 276, 304, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 25 LEU HA 25 LEU HN 3.50 (# 673:10 Unique 2.89, 2.90 A) &rst ixpk= 673, nxpk= 10, iat= 383, 381, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 24 MET HA 25 LEU HN 3.50 (# 674:10 Unique 3.54, 3.55 A) &rst ixpk= 674, nxpk= 10, iat= 366, 381, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 22 GLU HA 25 LEU HN 4.50 (# 675:10 Unique 3.51, 3.66 A) &rst ixpk= 675, nxpk= 10, iat= 334, 381, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 43 ASN HA 43 ASN HD2+ 4.50 (# 677:10 Unique 2.48, 4.51 A) &rst ixpk= 677, nxpk= 10, iat= 687, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 694, 695, &end # # 5 GLN HA 5 GLN HE2+ 4.50 (# 678:10 Unique 2.29, 3.21 A) &rst ixpk= 678, nxpk= 10, iat= 62, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 72, 73, &end # # 0 AMB 10-2:679 0 AMB 10-1:679 5.50 (# 679:10 Double Ambig) &rst ixpk= 679, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1=1258, 16, igr2= 26, 27, 26, 27, &end # # 8 ASN HA 8 ASN HD2+ 4.50 (# 681:10 Unique 4.30, 4.73 A) &rst ixpk= 681, nxpk= 10, iat= 107, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 114, 115, &end # # 0 AMB 10-2:682 0 AMB 10-1:682 5.50 (# 682:10 Double Ambig) &rst ixpk= 682, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40, igr1=1300,1322, 121, igr2= 114, 115, 114, 115, 114, 115, &end # # 54 THR HA 9 GLN HE2+ 5.50 (# 683:10 Unique 4.12, 4.34 A) &rst ixpk= 683, nxpk= 10, iat= 868, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 131, 132, &end # # 0 AMB 10-2:685 0 AMB 10-1:685 4.50 (# 685:10 Double Ambig) &rst ixpk= 685, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 854, 121, igr2= 131, 132, 131, 132, &end # # 0 AMB 10-2:686 30 ASN HD2- 4.50 (# 686:10 Single Ambig) &rst ixpk= 686, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 469, 413, 483, igr2= 476, 477, &end # # 53 THR HB 57 GLN HE2+ 5.50 (# 687:10 Unique 2.53, 3.17 A) &rst ixpk= 687, nxpk= 10, iat= 856, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 926, 927, &end # # 34 GLY HA- 57 GLN HE2+ 4.50 (# 688:10 Unique 2.21, 3.67 A) &rst ixpk= 688, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 534, 535, igr2= 926, 927, &end # # 0 AMB 10-2:690 70 ILE HN 2.80 (# 690:10 Single Ambig) &rst ixpk= 690, nxpk= 10, iat= -1,1108, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1088,1188, &end # # 70 ILE HA 70 ILE HN 3.50 (# 691:10 Unique 2.89, 2.90 A) &rst ixpk= 691, nxpk= 10, iat=1110,1108, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 69 LYS HA 69 LYS HN 3.50 (# 692:10 Unique 2.88, 2.89 A) &rst ixpk= 692, nxpk= 10, iat=1088,1086, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 68 PHE HA 69 LYS HN 3.50 (# 693:10 Unique 2.15, 2.19 A) &rst ixpk= 693, nxpk= 10, iat=1068,1086, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:694 36 LYS HN 3.50 (# 694:10 Single Ambig) &rst ixpk= 694, nxpk= 10, iat= -1, 559, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 541, 834, &end # # 36 LYS HA 36 LYS HN 3.50 (# 695:10 Unique 2.97, 2.99 A) &rst ixpk= 695, nxpk= 10, iat= 561, 559, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:697 75 ALA HN 5.50 (# 697:10 Single Ambig) &rst ixpk= 697, nxpk= 10, iat= -1,1186, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1157,1159, &end # # 77 LYS HA 77 LYS HN 3.50 (# 698:10 Unique 2.97, 2.98 A) &rst ixpk= 698, nxpk= 10, iat=1215,1213, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 76 MET HA 77 LYS HN 2.80 (# 699:10 Unique 2.21, 2.25 A) &rst ixpk= 699, nxpk= 10, iat=1198,1213, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 15 ASN HB+ 77 LYS HN 4.50 (# 700:10 Unique 3.04, 3.86 A) &rst ixpk= 700, nxpk= 10, iat= -1,1213, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 231, 232, &end # # 74 HIS HA 74 HIS HN 3.50 (# 707:10 Unique 2.97, 2.98 A) &rst ixpk= 707, nxpk= 10, iat=1171,1169, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:708 74 HIS HN 4.50 (# 708:10 Single Ambig) &rst ixpk= 708, nxpk= 10, iat= -1,1169, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1157,1159, &end # # 0 AMB 10-2:709 74 HIS HN 3.50 (# 709:10 Single Ambig) &rst ixpk= 709, nxpk= 10, iat= -1,1169, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1131,1088,1188, &end # # 58 SER HB- 59 ASN HN 5.50 (# 710:10 Unique 2.48, 3.73 A) &rst ixpk= 710, nxpk= 10, iat= -1, 942, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 935, 936, &end # # 58 SER HG 59 ASN HN 4.50 (# 711:10 Unique 3.23, 3.38 A) &rst ixpk= 711, nxpk= 10, iat= 938, 942, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 54 THR HB 56 LEU HN 3.50 (# 712:10 Unique 2.31, 2.48 A) &rst ixpk= 712, nxpk= 10, iat= 870, 895, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 54 THR HA 56 LEU HN 4.50 (# 713:10 Unique 4.07, 4.13 A) &rst ixpk= 713, nxpk= 10, iat= 868, 895, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:715 56 LEU HN 3.50 (# 715:10 Single Ambig) &rst ixpk= 715, nxpk= 10, iat= -1, 895, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 897, 882, &end # # 59 ASN HA 59 ASN HN 3.50 (# 716:10 Unique 2.80, 2.81 A) &rst ixpk= 716, nxpk= 10, iat= 944, 942, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:717 59 ASN HN 3.50 (# 717:10 Single Ambig) &rst ixpk= 717, nxpk= 10, iat= -1, 942, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 897, 882, &end # # 0 AMB 10-2:718 59 ASN HN 4.50 (# 718:10 Single Ambig) &rst ixpk= 718, nxpk= 10, iat= -1, 942, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 916, 958, &end # # 32 PHE HA 32 PHE HN 4.50 (# 719:10 Unique 2.97, 2.98 A) &rst ixpk= 719, nxpk= 10, iat= 500, 498, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 29 PHE HA 32 PHE HN 4.50 (# 720:10 Unique 3.89, 3.96 A) &rst ixpk= 720, nxpk= 10, iat= 449, 498, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:721 32 PHE HN 3.50 (# 721:10 Single Ambig) &rst ixpk= 721, nxpk= 10, iat= -1, 498, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 469, 483, 519, 520, &end # # 32 PHE HB+ 32 PHE HN 3.50 (# 722:10 Unique 2.60, 3.19 A) &rst ixpk= 722, nxpk= 10, iat= -1, 498, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 502, 503, &end # # 0 AMB 10-2:723 10 ILE HN 3.50 (# 723:10 Single Ambig) &rst ixpk= 723, nxpk= 10, iat= -1, 136, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 138, 938, &end # # 8 ASN HA 10 ILE HN 4.50 (# 724:10 Unique 3.74, 4.11 A) &rst ixpk= 724, nxpk= 10, iat= 107, 136, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:725 10 ILE HN 4.50 (# 725:10 Single Ambig) &rst ixpk= 725, nxpk= 10, iat= -1, 136, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 121, 935, 936, &end # # 0 AMB 10-2:726 48 ALA HN 4.50 (# 726:10 Single Ambig) &rst ixpk= 726, nxpk= 10, iat= -1, 771, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 176, 196, &end # # 47 ILE HA 48 ALA HN 3.50 (# 727:10 Unique 2.33, 2.41 A) &rst ixpk= 727, nxpk= 10, iat= 754, 771, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 14 THR HA 48 ALA HN 5.50 (# 728:10 Unique 3.82, 3.95 A) &rst ixpk= 728, nxpk= 10, iat= 215, 771, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:729 0 AMB 10-1:729 3.50 (# 729:10 Double Ambig) &rst ixpk= 729, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 773, 944, igr2= 771, 976, &end # # 42 PRO HA 44 ARG HN 4.50 (# 731:10 Unique 3.41, 4.11 A) &rst ixpk= 731, nxpk= 10, iat= 681, 699, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 43 ASN HA 44 ARG HN 3.50 (# 734:10 Unique 3.30, 3.47 A) &rst ixpk= 734, nxpk= 10, iat= 687, 699, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 62 LYS HA 62 LYS HN 4.50 (# 735:10 Unique 2.83, 2.84 A) &rst ixpk= 735, nxpk= 10, iat= 978, 976, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:736 27 MET HN 2.80 (# 736:10 Single Ambig) &rst ixpk= 736, nxpk= 10, iat= -1, 411, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 413, 366, &end # # 0 AMB 10-2:737 27 MET HN 4.50 (# 737:10 Single Ambig) &rst ixpk= 737, nxpk= 10, iat= -1, 411, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 349, 383, &end # # 26 SER HA 27 MET HN 4.50 (# 738:10 Unique 3.60, 3.64 A) &rst ixpk= 738, nxpk= 10, iat= 402, 411, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 58 SER HG 58 SER HN 4.50 (# 739:10 Unique 1.81, 3.18 A) &rst ixpk= 739, nxpk= 10, iat= 938, 931, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 58 SER HB+ 58 SER HN 2.80 (# 740:10 Unique 2.69, 3.16 A) &rst ixpk= 740, nxpk= 10, iat= -1, 931, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 935, 936, &end # # 3 THR HB 3 THR HN 5.50 (# 743:10 Unique 2.62, 3.25 A) &rst ixpk= 743, nxpk= 10, iat= 35, 31, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 2 GLN HA 3 THR HN 3.50 (# 747:10 Unique 2.21, 2.39 A) &rst ixpk= 747, nxpk= 10, iat= 16, 31, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 14 THR HB 16 LEU HN 5.50 (# 748:10 Unique 4.81, 4.87 A) &rst ixpk= 748, nxpk= 10, iat= 217, 241, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 14 THR HA 16 LEU HN 4.50 (# 749:10 Unique 3.34, 3.39 A) &rst ixpk= 749, nxpk= 10, iat= 215, 241, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 46 ASP HA 16 LEU HN 4.50 (# 751:10 Unique 2.71, 3.04 A) &rst ixpk= 751, nxpk= 10, iat= 742, 241, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:752 16 LEU HN 3.50 (# 752:10 Single Ambig) &rst ixpk= 752, nxpk= 10, iat= -1, 241, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 229, 243, &end # # 60 ALA HA 59 ASN HD2+ 5.50 (# 753:10 Unique 3.53, 4.31 A) &rst ixpk= 753, nxpk= 10, iat= 958, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 951, 952, &end # # 0 AMB 10-2:754 0 AMB 10-1:754 4.50 (# 754:10 Double Ambig) &rst ixpk= 754, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 897,1015, igr2= 951, 952,1023, &end # # 65 LEU HA 65 LEU HN 3.50 (# 755:10 Unique 2.97, 2.98 A) &rst ixpk= 755, nxpk= 10, iat=1025,1023, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:756 0 AMB 10-1:756 4.50 (# 756:10 Double Ambig) &rst ixpk= 756, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1000,1044, igr2=1023, 951, 952, &end # # 62 LYS HA 63 GLU HN 5.50 (# 757:10 Unique 3.61, 3.64 A) &rst ixpk= 757, nxpk= 10, iat= 978, 998, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 64 ALA HA 63 GLU HN 5.50 (# 758:10 Unique 5.34, 5.37 A) &rst ixpk= 758, nxpk= 10, iat=1015, 998, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 60 ALA HA 63 GLU HN 3.50 (# 759:10 Unique 3.24, 3.38 A) &rst ixpk= 759, nxpk= 10, iat= 958, 998, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 63 GLU HA 63 GLU HN 3.50 (# 760:10 Unique 2.81, 2.82 A) &rst ixpk= 760, nxpk= 10, iat=1000, 998, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 59 ASN HA 63 GLU HN 5.50 (# 761:10 Unique 3.90, 3.98 A) &rst ixpk= 761, nxpk= 10, iat= 944, 998, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 28 LEU HA 29 PHE HN 3.50 (# 762:10 Unique 3.55, 3.56 A) &rst ixpk= 762, nxpk= 10, iat= 430, 447, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 26 SER HA 29 PHE HN 4.50 (# 763:10 Unique 3.62, 3.80 A) &rst ixpk= 763, nxpk= 10, iat= 402, 447, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 29 PHE HA 29 PHE HN 3.50 (# 764:10 Unique 2.88, 2.89 A) &rst ixpk= 764, nxpk= 10, iat= 449, 447, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 28 LEU HA 31 GLN HE2+ 3.50 (# 765:10 Unique 2.72, 3.39 A) &rst ixpk= 765, nxpk= 10, iat= 430, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 493, 494, &end # # 77 LYS HA 66 GLN HE2+ 5.50 (# 766:10 Unique 3.05, 4.68 A) &rst ixpk= 766, nxpk= 10, iat=1215, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1054,1055, &end # # 74 HIS HA 15 ASN HD2+ 3.50 (# 768:10 Unique 2.61, 3.14 A) &rst ixpk= 768, nxpk= 10, iat=1171, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 236, 237, &end # # 76 MET HA 15 ASN HD2+ 5.50 (# 769:10 Unique 4.19, 5.06 A) &rst ixpk= 769, nxpk= 10, iat=1198, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 236, 237, &end # # 15 ASN HB+ 15 ASN HD2+ 3.50 (# 770:10 Unique 2.21, 3.26 A) &rst ixpk= 770, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 231, 232, igr2= 236, 237, &end # # 0 AMB 10-2:772 71 THR HN 4.50 (# 772:10 Single Ambig) &rst ixpk= 772, nxpk= 10, iat= -1,1127, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1131,1129,1088, &end # # 70 ILE HA 71 THR HN 4.50 (# 773:10 Unique 3.51, 3.53 A) &rst ixpk= 773, nxpk= 10, iat=1110,1127, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 54 THR HA 54 THR HN 3.50 (# 774:10 Unique 2.95, 2.95 A) &rst ixpk= 774, nxpk= 10, iat= 868, 866, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 53 THR HB 54 THR HN 3.50 (# 775:10 Unique 2.38, 2.49 A) &rst ixpk= 775, nxpk= 10, iat= 856, 866, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 54 THR HB 54 THR HN 4.50 (# 776:10 Unique 3.55, 3.64 A) &rst ixpk= 776, nxpk= 10, iat= 870, 866, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:777 54 THR HN 3.50 (# 777:10 Single Ambig) &rst ixpk= 777, nxpk= 10, iat= -1, 866, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 854, 121, &end # # 62 LYS HN 61 ALA HN 3.50 (# 778:10 Unique 2.70, 2.72 A) &rst ixpk= 778, nxpk= 10, iat= 976, 966, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 27 MET HN 28 LEU HN 3.50 (# 779:10 Unique 2.68, 2.78 A) &rst ixpk= 779, nxpk= 10, iat= 411, 428, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 30 ASN HN 28 LEU HN 5.50 (# 780:10 Unique 3.81, 3.91 A) &rst ixpk= 780, nxpk= 10, iat= 467, 428, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:781 59 ASN HD2- 5.50 (# 781:10 Single Ambig) &rst ixpk= 781, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 942, 998, igr2= 951, 952, &end # # 30 ASN HN 31 GLN HN 3.50 (# 782:10 Unique 2.91, 2.94 A) &rst ixpk= 782, nxpk= 10, iat= 467, 481, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:783 0 AMB 10-1:783 5.50 (# 783:10 Double Ambig) &rst ixpk= 783, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 347, 14, 213, igr2= 327, 328, 26, 27, &end # # 75 ALA HN 15 ASN HD2- 3.50 (# 784:10 Unique 2.79, 2.90 A) &rst ixpk= 784, nxpk= 10, iat=1186, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 236, 237, &end # # 51 GLU HN 37 GLU HN 3.50 (# 785:10 Unique 2.59, 2.66 A) &rst ixpk= 785, nxpk= 10, iat= 817, 581, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:786 37 GLU HN 4.50 (# 786:10 Single Ambig) &rst ixpk= 786, nxpk= 10, iat= -1, 581, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 596, 832, &end # # 36 LYS HN 37 GLU HN 3.50 (# 787:10 Unique 2.27, 2.33 A) &rst ixpk= 787, nxpk= 10, iat= 559, 581, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 46 ASP HN 47 ILE HN 3.50 (# 788:10 Unique 1.79, 2.45 A) &rst ixpk= 788, nxpk= 10, iat= 740, 752, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 48 ALA HN 47 ILE HN 5.50 (# 789:10 Unique 4.37, 4.42 A) &rst ixpk= 789, nxpk= 10, iat= 771, 752, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 60 ALA HN 61 ALA HN 3.50 (# 790:10 Unique 2.74, 2.77 A) &rst ixpk= 790, nxpk= 10, iat= 956, 966, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 29 PHE HN 28 LEU HN 3.50 (# 791:10 Unique 2.67, 2.76 A) &rst ixpk= 791, nxpk= 10, iat= 447, 428, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 32 PHE HN 31 GLN HN 3.50 (# 793:10 Unique 2.81, 2.84 A) &rst ixpk= 793, nxpk= 10, iat= 498, 481, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 80 PHE HD 8 ASN HN 3.50 (# 800:10 Unique 2.22, 3.75 A) &rst ixpk= 800, nxpk= 10, iat= -1, 105, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1276,1284, &end # # 9 GLN HN 10 ILE HN 3.50 (# 801:10 Unique 2.58, 3.01 A) &rst ixpk= 801, nxpk= 10, iat= 119, 136, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 26 SER HN 27 MET HN 3.50 (# 802:10 Unique 2.69, 2.83 A) &rst ixpk= 802, nxpk= 10, iat= 400, 411, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 78 ILE HN 66 GLN HE2- 4.50 (# 803:10 Unique 2.24, 3.15 A) &rst ixpk= 803, nxpk= 10, iat=1235, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1054,1055, &end # # 34 GLY HN 35 PHE HN 3.50 (# 804:10 Unique 2.00, 2.22 A) &rst ixpk= 804, nxpk= 10, iat= 532, 539, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 13 LEU HN 48 ALA HN 3.50 (# 805:10 Unique 2.68, 2.78 A) &rst ixpk= 805, nxpk= 10, iat= 194, 771, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 43 ASN HN 44 ARG HN 3.50 (# 806:10 Unique 1.77, 2.21 A) &rst ixpk= 806, nxpk= 10, iat= 685, 699, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 18 GLU HN 20 THR HN 4.50 (# 807:10 Unique 4.33, 4.37 A) &rst ixpk= 807, nxpk= 10, iat= 274, 304, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 15 ASN HN 16 LEU HN 3.50 (# 808:10 Unique 2.73, 2.78 A) &rst ixpk= 808, nxpk= 10, iat= 227, 241, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 53 THR HN 54 THR HN 3.50 (# 809:10 Unique 2.71, 2.75 A) &rst ixpk= 809, nxpk= 10, iat= 852, 866, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 26 SER HN 25 LEU HN 3.50 (# 810:10 Unique 2.60, 2.63 A) &rst ixpk= 810, nxpk= 10, iat= 400, 381, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 55 GLU HN 56 LEU HN 4.50 (# 811:10 Unique 2.68, 2.72 A) &rst ixpk= 811, nxpk= 10, iat= 880, 895, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 76 MET HN 70 ILE HN 4.50 (# 812:10 Unique 3.05, 3.10 A) &rst ixpk= 812, nxpk= 10, iat=1196,1108, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 76 MET HN 77 LYS HN 5.50 (# 813:10 Unique 4.60, 4.64 A) &rst ixpk= 813, nxpk= 10, iat=1196,1213, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 78 ILE HN 66 GLN HE2+ 4.50 (# 814:10 Unique 2.24, 3.15 A) &rst ixpk= 814, nxpk= 10, iat=1235, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1054,1055, &end # # 22 GLU HN 21 ASN HN 5.50 (# 815:10 Unique 4.29, 4.31 A) &rst ixpk= 815, nxpk= 10, iat= 332, 318, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 22 GLU HN 21 ASN HD2+ 5.50 (# 816:10 Unique 3.27, 4.11 A) &rst ixpk= 816, nxpk= 10, iat= 332, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 327, 328, &end # # 68 PHE HN 66 GLN HN 5.50 (# 817:10 Unique 4.56, 4.63 A) &rst ixpk= 817, nxpk= 10, iat=1066,1042, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 67 GLY HN 66 GLN HN 5.50 (# 818:10 Unique 4.53, 4.57 A) &rst ixpk= 818, nxpk= 10, iat=1059,1042, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 66 GLN HE2+ 66 GLN HN 5.50 (# 819:10 Unique 5.71, 6.15 A) &rst ixpk= 819, nxpk= 10, iat= -1,1042, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1054,1055, &end # # 36 LYS HN 35 PHE HN 4.50 (# 820:10 Unique 4.53, 4.54 A) &rst ixpk= 820, nxpk= 10, iat= 559, 539, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 24 MET HN 21 ASN HN 4.50 (# 821:10 Unique 3.25, 3.43 A) &rst ixpk= 821, nxpk= 10, iat= 364, 318, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 58 SER HN 57 GLN HN 4.50 (# 822:10 Unique 2.56, 2.61 A) &rst ixpk= 822, nxpk= 10, iat= 931, 914, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 59 ASN HN 57 GLN HN 5.50 (# 823:10 Unique 3.88, 3.99 A) &rst ixpk= 823, nxpk= 10, iat= 942, 914, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 54 THR HN 57 GLN HN 4.50 (# 824:10 Unique 3.60, 3.79 A) &rst ixpk= 824, nxpk= 10, iat= 866, 914, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 58 SER HN 60 ALA HN 5.50 (# 825:10 Unique 4.23, 4.31 A) &rst ixpk= 825, nxpk= 10, iat= 931, 956, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 59 ASN HN 60 ALA HN 3.50 (# 826:10 Unique 2.82, 2.89 A) &rst ixpk= 826, nxpk= 10, iat= 942, 956, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 63 GLU HN 64 ALA HN 2.80 (# 827:10 Unique 2.75, 2.79 A) &rst ixpk= 827, nxpk= 10, iat= 998,1013, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 24 MET HN 25 LEU HN 3.50 (# 828:10 Unique 2.52, 2.60 A) &rst ixpk= 828, nxpk= 10, iat= 364, 381, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 27 MET HN 25 LEU HN 5.50 (# 829:10 Unique 4.18, 4.28 A) &rst ixpk= 829, nxpk= 10, iat= 411, 381, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 5 GLN HN 5 GLN HE2+ 5.50 (# 830:10 Unique 3.95, 5.05 A) &rst ixpk= 830, nxpk= 10, iat= 60, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 72, 73, &end # # 0 AMB 10-2:831 0 AMB 10-1:831 5.50 (# 831:10 Double Ambig) &rst ixpk= 831, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40, igr1= 347, 14, 213, igr2= 327, 328, 26, 27, 26, 27, &end # # 30 ASN HN 30 ASN HD2- 5.50 (# 832:10 Unique 3.40, 5.18 A) &rst ixpk= 832, nxpk= 10, iat= 467, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 476, 477, &end # # 50 VAL MGX 11 LEU HN 5.50 (# 833:10 Unique 4.38, 5.47 A) &rst ixpk= 833, nxpk= 10, iat= -1, 155, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 807, 808, 809, 811, 812, 813, &end # # 8 ASN HD2+ 9 GLN HN 5.50 (# 835:10 Unique 3.65, 4.55 A) &rst ixpk= 835, nxpk= 10, iat= -1, 119, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 114, 115, &end # # 55 GLU HG- 9 GLN HN 3.50 (# 836:10 Unique 2.20, 2.98 A) &rst ixpk= 836, nxpk= 10, iat= -1, 119, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 887, 888, &end # # 49 PHE HD 12 PHE HN 5.50 (# 837:10 Unique 4.26, 6.33 A) &rst ixpk= 837, nxpk= 10, iat= -1, 174, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 789, 797, &end # # 0 AMB 10-2:838 12 PHE HN 5.50 (# 838:10 Single Ambig) &rst ixpk= 838, nxpk= 10, iat= -1, 174, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 114, 115,1276,1284, &end # # 11 LEU HN 12 PHE HN 5.50 (# 839:10 Unique 4.35, 4.43 A) &rst ixpk= 839, nxpk= 10, iat= 155, 174, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 81 ALA HA 12 PHE HN 5.50 (# 840:10 Unique 3.61, 3.98 A) &rst ixpk= 840, nxpk= 10, iat=1290, 174, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:841 12 PHE HN 5.50 (# 841:10 Single Ambig) &rst ixpk= 841, nxpk= 10, iat= -1, 174, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69, igr1= 142, 143, 144,1245,1246, &end # # 0 AMB 10-2:842 12 PHE HN 5.50 (# 842:10 Single Ambig) &rst ixpk= 842, nxpk= 10, iat= -1, 174, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 805, 198, 199, 201, &end # # 21 ASN HD2+ 22 GLU HN 5.50 (# 843:10 Unique 3.27, 4.11 A) &rst ixpk= 843, nxpk= 10, iat= -1, 332, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 327, 328, &end # # 21 ASN HN 22 GLU HN 5.50 (# 844:10 Unique 4.29, 4.31 A) &rst ixpk= 844, nxpk= 10, iat= 318, 332, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 21 ASN HD2- 22 GLU HN 5.50 (# 845:10 Unique 3.27, 4.11 A) &rst ixpk= 845, nxpk= 10, iat= -1, 332, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 327, 328, &end # # 0 AMB 10-2:846 22 GLU HN 5.50 (# 846:10 Single Ambig) &rst ixpk= 846, nxpk= 10, iat= -1, 332, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 310, 311, 312, 775, 776, 777, &end # # 49 PHE HD 39 ARG HN 7.00 (# 847:10 Unique 4.87, 6.04 A) &rst ixpk= 847, nxpk= 10, iat= -1, 612, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 789, 797, &end # # 45 HIS HN 46 ASP HN 4.50 (# 848:10 Unique 1.84, 2.59 A) &rst ixpk= 848, nxpk= 10, iat= 723, 740, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 47 ILE HG1- 46 ASP HN 5.50 (# 851:10 Unique 3.54, 5.55 A) &rst ixpk= 851, nxpk= 10, iat= -1, 740, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 762, 763, &end # # 0 AMB 10-2:852 46 ASP HN 5.50 (# 852:10 Single Ambig) &rst ixpk= 852, nxpk= 10, iat= -1, 740, 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 # # 47 ILE MD1 46 ASP HN 4.50 (# 853:10 Unique 3.56, 4.86 A) &rst ixpk= 853, nxpk= 10, iat= -1, 740, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 765, 766, 767, &end # # 12 PHE HB- 79 THR HN 5.50 (# 854:10 Unique 3.46, 4.46 A) &rst ixpk= 854, nxpk= 10, iat= -1,1254, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 178, 179, &end # # 12 PHE HB+ 79 THR HN 5.50 (# 855:10 Unique 3.46, 4.46 A) &rst ixpk= 855, nxpk= 10, iat= -1,1254, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 178, 179, &end # # 0 AMB 10-2:856 79 THR HN 5.50 (# 856:10 Single Ambig) &rst ixpk= 856, nxpk= 10, iat= -1,1254, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 989, 990, 21, 22, &end # # 0 AMB 10-2:857 51 GLU HN 5.50 (# 857:10 Single Ambig) &rst ixpk= 857, nxpk= 10, iat= -1, 817, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69, igr1= 146, 147, 149, 150, 151, &end # # 36 LYS HB+ 51 GLU HN 4.50 (# 858:10 Unique 4.14, 5.12 A) &rst ixpk= 858, nxpk= 10, iat= -1, 817, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 563, 564, &end # # 0 AMB 10-2:859 51 GLU HN 4.50 (# 859:10 Single Ambig) &rst ixpk= 859, nxpk= 10, iat= -1, 817, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 602, 603, 604, 606, 607, 608, 563, 564, &end # # 0 AMB 10-2:860 51 GLU HN 4.50 (# 860:10 Single Ambig) &rst ixpk= 860, nxpk= 10, iat= -1, 817, r1= 1.30, r2= 1.80, r3= 6.71, r4= 7.21, igr1= 602, 603, 604, 606, 607, 608, 142, 143, 144, 566, 567, &end # # 50 VAL HB 51 GLU HN 4.50 (# 861:10 Unique 3.86, 3.92 A) &rst ixpk= 861, nxpk= 10, iat= 805, 817, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 51 GLU HG+ 51 GLU HN 4.50 (# 862:10 Unique 4.32, 4.55 A) &rst ixpk= 862, nxpk= 10, iat= -1, 817, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 824, 825, &end # # 0 AMB 10-2:863 51 GLU HN 4.50 (# 863:10 Single Ambig) &rst ixpk= 863, nxpk= 10, iat= -1, 817, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 600, 824, 825, &end # # 34 GLY HA- 53 THR HN 3.50 (# 864:10 Unique 3.42, 3.78 A) &rst ixpk= 864, nxpk= 10, iat= -1, 852, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 534, 535, &end # # 34 GLY HA+ 53 THR HN 5.50 (# 865:10 Unique 3.42, 3.78 A) &rst ixpk= 865, nxpk= 10, iat= -1, 852, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 534, 535, &end # # 0 AMB 10-2:867 53 THR HN 5.50 (# 867:10 Single Ambig) &rst ixpk= 867, nxpk= 10, iat= -1, 852, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 921, 922, 921, 922, &end # # 50 VAL MGY 50 VAL HN 4.50 (# 868:10 Unique 3.00, 4.27 A) &rst ixpk= 868, nxpk= 10, iat= -1, 801, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 807, 808, 809, 811, 812, 813, &end # # 38 VAL MGX 50 VAL HN 5.50 (# 870:10 Unique 5.00, 6.84 A) &rst ixpk= 870, nxpk= 10, iat= -1, 801, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 602, 603, 604, 606, 607, 608, &end # # 11 LEU HB- 50 VAL HN 4.50 (# 871:10 Unique 3.10, 3.85 A) &rst ixpk= 871, nxpk= 10, iat= -1, 801, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 159, 160, &end # # 11 LEU HB+ 50 VAL HN 3.50 (# 872:10 Unique 3.10, 3.85 A) &rst ixpk= 872, nxpk= 10, iat= -1, 801, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 159, 160, &end # # 49 PHE HB- 50 VAL HN 4.50 (# 873:10 Unique 2.52, 3.22 A) &rst ixpk= 873, nxpk= 10, iat= -1, 801, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 785, 786, &end # # 8 ASN HD2- 81 ALA HN 5.50 (# 874:10 Unique 2.11, 3.37 A) &rst ixpk= 874, nxpk= 10, iat= -1,1288, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 114, 115, &end # # 11 LEU HA 81 ALA HN 3.50 (# 875:10 Unique 2.15, 2.47 A) &rst ixpk= 875, nxpk= 10, iat= 157,1288, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 8 ASN HB- 81 ALA HN 4.50 (# 876:10 Unique 3.20, 4.59 A) &rst ixpk= 876, nxpk= 10, iat= -1,1288, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 109, 110, &end # # 80 PHE HB- 81 ALA HN 4.50 (# 877:10 Unique 3.07, 3.80 A) &rst ixpk= 877, nxpk= 10, iat= -1,1288, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1272,1273, &end # # 12 PHE HB- 81 ALA HN 5.50 (# 878:10 Unique 4.39, 4.71 A) &rst ixpk= 878, nxpk= 10, iat= -1,1288, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 178, 179, &end # # 0 AMB 10-2:879 81 ALA HN 4.50 (# 879:10 Single Ambig) &rst ixpk= 879, nxpk= 10, iat= -1,1288, r1= 1.30, r2= 1.80, r3= 5.88, r4= 6.38, igr1= 140,1324,1325,1324,1325, &end # # 0 AMB 10-2:881 81 ALA HN 4.50 (# 881:10 Single Ambig) &rst ixpk= 881, nxpk= 10, iat= -1,1288, r1= 1.30, r2= 1.80, r3= 6.22, r4= 6.72, igr1= 159, 160,1260,1261,1262,1305,1306, &end # # 10 ILE MG2 81 ALA HN 4.50 (# 882:10 Unique 4.10, 5.24 A) &rst ixpk= 882, nxpk= 10, iat= -1,1288, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 142, 143, 144, &end # # 11 LEU MDX 81 ALA HN 5.50 (# 883:10 Unique 3.08, 5.58 A) &rst ixpk= 883, nxpk= 10, iat= -1,1288, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 164, 165, 166, 168, 169, 170, &end # # 39 ARG HB- 49 PHE HN 3.50 (# 884:10 Unique 3.22, 4.18 A) &rst ixpk= 884, nxpk= 10, iat= -1, 781, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 616, 617, &end # # 14 THR HN 13 LEU HN 5.50 (# 885:10 Unique 4.37, 4.42 A) &rst ixpk= 885, nxpk= 10, iat= 213, 194, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:886 13 LEU HN 5.50 (# 886:10 Single Ambig) &rst ixpk= 886, nxpk= 10, iat= -1, 194, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 184, 188, 789, 797, &end # # 12 PHE HZ 13 LEU HN 5.50 (# 887:10 Unique 5.34, 5.46 A) &rst ixpk= 887, nxpk= 10, iat= 186, 194, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:888 13 LEU HN 4.50 (# 888:10 Single Ambig) &rst ixpk= 888, nxpk= 10, iat= -1, 194, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 178, 179, 785, 786, &end # # 12 PHE HB- 13 LEU HN 4.50 (# 889:10 Unique 4.08, 4.18 A) &rst ixpk= 889, nxpk= 10, iat= -1, 194, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 178, 179, &end # # 48 ALA MB 13 LEU HN 4.50 (# 890:10 Unique 3.81, 4.84 A) &rst ixpk= 890, nxpk= 10, iat= -1, 194, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 775, 776, 777, &end # # 14 THR MG2 13 LEU HN 4.50 (# 891:10 Unique 3.71, 4.74 A) &rst ixpk= 891, nxpk= 10, iat= -1, 194, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 219, 220, 221, &end # # 0 AMB 10-2:892 13 LEU HN 4.50 (# 892:10 Single Ambig) &rst ixpk= 892, nxpk= 10, iat= -1, 194, r1= 1.30, r2= 1.80, r3= 6.22, r4= 6.72, igr1= 807, 808, 809, 811, 812, 813, 248, &end # # 10 ILE MG2 13 LEU HN 7.00 (# 893:10 Unique 6.72, 7.91 A) &rst ixpk= 893, nxpk= 10, iat= -1, 194, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr1= 142, 143, 144, &end # # 0 AMB 10-2:894 13 LEU HN 3.50 (# 894:10 Single Ambig) &rst ixpk= 894, nxpk= 10, iat= -1, 194, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 203, 204, 205, 207, 208, 209, 250, 251, 252, 254, 255, 256, &end # # 42 PRO HG- 43 ASN HN 4.50 (# 895:10 Unique 4.01, 4.95 A) &rst ixpk= 895, nxpk= 10, iat= -1, 685, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 675, 676, &end # # 0 AMB 10-2:896 43 ASN HN 4.50 (# 896:10 Single Ambig) &rst ixpk= 896, nxpk= 10, iat= -1, 685, 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 # # 17 PRO HB- 19 GLU HN 4.50 (# 897:10 Unique 2.30, 3.32 A) &rst ixpk= 897, nxpk= 10, iat= -1, 289, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 267, 268, &end # # 45 HIS HB- 19 GLU HN 5.50 (# 898:10 Unique 4.99, 5.78 A) &rst ixpk= 898, nxpk= 10, iat= -1, 289, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 727, 728, &end # # 0 AMB 10-2:900 40 LEU HN 4.50 (# 900:10 Single Ambig) &rst ixpk= 900, nxpk= 10, iat= -1, 636, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 339, 340, 339, 340, &end # # 0 AMB 10-2:901 52 PHE HN 4.50 (# 901:10 Single Ambig) &rst ixpk= 901, nxpk= 10, iat= -1, 832, r1= 1.30, r2= 1.80, r3= 5.88, r4= 6.38, igr1= 146, 147, 149, 150, 151, &end # # 0 AMB 10-2:902 52 PHE HN 5.50 (# 902:10 Single Ambig) &rst ixpk= 902, nxpk= 10, iat= -1, 832, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69, igr1= 566, 567, 142, 143, 144, &end # # 51 GLU HG- 52 PHE HN 4.50 (# 903:10 Unique 2.44, 2.73 A) &rst ixpk= 903, nxpk= 10, iat= -1, 832, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 824, 825, &end # # 0 AMB 10-2:904 52 PHE HN 3.50 (# 904:10 Single Ambig) &rst ixpk= 904, nxpk= 10, iat= -1, 832, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 821, 822, 821, 822, &end # # 5 GLN HG- 83 LYS HN 7.00 (# 905:10 Unique 3.95, 5.59 A) &rst ixpk= 905, nxpk= 10, iat= -1,1320, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 67, 68, &end # # 0 AMB 10-2:906 83 LYS HN 5.50 (# 906:10 Single Ambig) &rst ixpk= 906, nxpk= 10, iat= -1,1320, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1=1333,1334,1333,1334,1311,1312,1311,1312, &end # # 0 AMB 10-2:907 52 PHE HN 4.50 (# 907:10 Single Ambig) &rst ixpk= 907, nxpk= 10, iat= -1, 832, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 121, 935, 936, 854, &end # # 22 GLU HN 23 MET HN 3.50 (# 908:10 Unique 2.71, 2.78 A) &rst ixpk= 908, nxpk= 10, iat= 332, 347, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 25 LEU HN 23 MET HN 5.50 (# 909:10 Unique 4.18, 4.34 A) &rst ixpk= 909, nxpk= 10, iat= 381, 347, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 21 ASN HD2- 23 MET HN 5.50 (# 910:10 Unique 3.14, 4.05 A) &rst ixpk= 910, nxpk= 10, iat= -1, 347, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 327, 328, &end # # 21 ASN HN 23 MET HN 5.50 (# 911:10 Unique 4.71, 4.83 A) &rst ixpk= 911, nxpk= 10, iat= 318, 347, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 24 MET HA 23 MET HN 5.50 (# 912:10 Unique 5.18, 5.31 A) &rst ixpk= 912, nxpk= 10, iat= 366, 347, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 21 ASN HB+ 23 MET HN 5.50 (# 913:10 Unique 3.20, 4.01 A) &rst ixpk= 913, nxpk= 10, iat= -1, 347, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 322, 323, &end # # 24 MET HG+ 23 MET HN 5.50 (# 914:10 Unique 4.23, 5.14 A) &rst ixpk= 914, nxpk= 10, iat= -1, 347, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 371, 372, &end # # 21 ASN HB- 23 MET HN 5.50 (# 915:10 Unique 3.20, 4.01 A) &rst ixpk= 915, nxpk= 10, iat= -1, 347, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 322, 323, &end # # 20 THR MG2 23 MET HN 7.00 (# 916:10 Unique 6.00, 6.84 A) &rst ixpk= 916, nxpk= 10, iat= -1, 347, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr1= 310, 311, 312, &end # # 40 LEU MDY 23 MET HN 5.50 (# 917:10 Unique 4.82, 6.37 A) &rst ixpk= 917, nxpk= 10, iat= -1, 347, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 645, 646, 647, 649, 650, 651, &end # # 0 AMB 10-2:918 23 MET HN 5.50 (# 918:10 Single Ambig) &rst ixpk= 918, nxpk= 10, iat= -1, 347, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 645, 646, 647, 649, 650, 651, 602, 603, 604, 606, 607, 608, &end # # 1 ALA MB 2 GLN HN 5.50 (# 919:10 Unique 2.07, 3.24 A) &rst ixpk= 919, nxpk= 10, iat= -1, 14, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 8, 9, 10, &end # # 2 GLN HG+ 2 GLN HN 5.50 (# 920:10 Unique 2.14, 3.41 A) &rst ixpk= 920, nxpk= 10, iat= -1, 14, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 21, 22, &end # # 2 GLN HB- 2 GLN HN 5.50 (# 921:10 Unique 2.33, 3.25 A) &rst ixpk= 921, nxpk= 10, iat= -1, 14, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 18, 19, &end # # 2 GLN HB+ 2 GLN HN 5.50 (# 922:10 Unique 2.33, 3.25 A) &rst ixpk= 922, nxpk= 10, iat= -1, 14, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 18, 19, &end # # 2 GLN HA 2 GLN HN 5.50 (# 923:10 Unique 2.83, 2.90 A) &rst ixpk= 923, nxpk= 10, iat= 16, 14, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 77 LYS HA 67 GLY HN 5.50 (# 924:10 Unique 3.17, 3.27 A) &rst ixpk= 924, nxpk= 10, iat=1215,1059, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 76 MET HG+ 67 GLY HN 4.50 (# 925:10 Unique 4.31, 5.15 A) &rst ixpk= 925, nxpk= 10, iat= -1,1059, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1203,1204, &end # # 66 GLN HG+ 67 GLY HN 4.50 (# 926:10 Unique 3.34, 4.80 A) &rst ixpk= 926, nxpk= 10, iat= -1,1059, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1049,1050, &end # # 78 ILE HG1- 67 GLY HN 5.50 (# 927:10 Unique 3.66, 4.95 A) &rst ixpk= 927, nxpk= 10, iat= -1,1059, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1245,1246, &end # # 78 ILE MD1 67 GLY HN 4.50 (# 928:10 Unique 4.53, 5.44 A) &rst ixpk= 928, nxpk= 10, iat= -1,1059, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1248,1249,1250, &end # # 0 AMB 10-2:929 67 GLY HN 5.50 (# 929:10 Single Ambig) &rst ixpk= 929, nxpk= 10, iat= -1,1059, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1=1220,1221,1220,1221,1027,1028,1027,1028, &end # # 25 LEU HN 24 MET HN 3.50 (# 930:10 Unique 2.52, 2.60 A) &rst ixpk= 930, nxpk= 10, iat= 381, 364, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 21 ASN HN 24 MET HN 4.50 (# 931:10 Unique 3.25, 3.43 A) &rst ixpk= 931, nxpk= 10, iat= 318, 364, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 21 ASN HD2- 24 MET HN 5.50 (# 932:10 Unique 3.75, 5.11 A) &rst ixpk= 932, nxpk= 10, iat= -1, 364, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 327, 328, &end # # 69 LYS HN 68 PHE HN 4.50 (# 936:10 Unique 4.49, 4.51 A) &rst ixpk= 936, nxpk= 10, iat=1086,1066, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 68 PHE HD 68 PHE HN 4.50 (# 937:10 Unique 4.57, 4.71 A) &rst ixpk= 937, nxpk= 10, iat= -1,1066, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1074,1082, &end # # 76 MET HG+ 68 PHE HN 4.50 (# 938:10 Unique 4.71, 5.20 A) &rst ixpk= 938, nxpk= 10, iat= -1,1066, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1203,1204, &end # # 76 MET HB+ 68 PHE HN 4.50 (# 939:10 Unique 2.60, 3.36 A) &rst ixpk= 939, nxpk= 10, iat= -1,1066, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1200,1201, &end # # 70 ILE HG1- 68 PHE HN 5.50 (# 940:10 Unique 5.35, 6.04 A) &rst ixpk= 940, nxpk= 10, iat= -1,1066, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1118,1119, &end # # 75 ALA MB 68 PHE HN 5.50 (# 941:10 Unique 4.16, 5.32 A) &rst ixpk= 941, nxpk= 10, iat= -1,1066, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1=1190,1191,1192, &end # # 78 ILE MD1 68 PHE HN 5.50 (# 942:10 Unique 4.55, 5.61 A) &rst ixpk= 942, nxpk= 10, iat= -1,1066, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1=1248,1249,1250, &end # # 35 PHE HD 30 ASN HN 5.50 (# 946:10 Unique 3.90, 5.01 A) &rst ixpk= 946, nxpk= 10, iat= -1, 467, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 547, 555, &end # # 32 PHE HN 30 ASN HN 4.50 (# 947:10 Unique 4.51, 4.52 A) &rst ixpk= 947, nxpk= 10, iat= 498, 467, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 29 PHE HN 30 ASN HN 3.50 (# 948:10 Unique 2.64, 2.69 A) &rst ixpk= 948, nxpk= 10, iat= 447, 467, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 29 PHE HD 30 ASN HN 5.50 (# 949:10 Unique 4.70, 5.37 A) &rst ixpk= 949, nxpk= 10, iat= -1, 467, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 455, 463, &end # # 32 PHE HD 30 ASN HN 7.00 (# 950:10 Unique 5.15, 6.80 A) &rst ixpk= 950, nxpk= 10, iat= -1, 467, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 506, 514, &end # # 28 LEU HN 30 ASN HN 4.50 (# 951:10 Unique 3.81, 3.91 A) &rst ixpk= 951, nxpk= 10, iat= 428, 467, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 31 GLN HN 30 ASN HN 3.50 (# 952:10 Unique 2.91, 2.94 A) &rst ixpk= 952, nxpk= 10, iat= 481, 467, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 30 ASN HD2+ 30 ASN HN 5.50 (# 953:10 Unique 3.40, 5.18 A) &rst ixpk= 953, nxpk= 10, iat= -1, 467, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 476, 477, &end # # 0 AMB 10-2:954 30 ASN HN 5.50 (# 954:10 Single Ambig) &rst ixpk= 954, nxpk= 10, iat= -1, 467, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 476, 477, 549, 553, &end # # 27 MET HN 30 ASN HN 5.50 (# 955:10 Unique 4.64, 4.71 A) &rst ixpk= 955, nxpk= 10, iat= 411, 467, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 29 PHE HB+ 30 ASN HN 5.50 (# 957:10 Unique 3.08, 3.67 A) &rst ixpk= 957, nxpk= 10, iat= -1, 467, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 451, 452, &end # # 29 PHE HB- 30 ASN HN 3.50 (# 958:10 Unique 3.08, 3.67 A) &rst ixpk= 958, nxpk= 10, iat= -1, 467, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 451, 452, &end # # 28 LEU HB- 30 ASN HN 5.50 (# 959:10 Unique 4.74, 5.06 A) &rst ixpk= 959, nxpk= 10, iat= -1, 467, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 432, 433, &end # # 0 AMB 10-2:960 30 ASN HN 5.50 (# 960:10 Single Ambig) &rst ixpk= 960, nxpk= 10, iat= -1, 467, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1= 432, 433, 602, 603, 604, 606, 607, 608, &end # # 59 ASN HN 58 SER HN 3.50 (# 961:10 Unique 2.68, 2.77 A) &rst ixpk= 961, nxpk= 10, iat= 942, 931, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 56 LEU HN 58 SER HN 4.50 (# 962:10 Unique 4.11, 4.24 A) &rst ixpk= 962, nxpk= 10, iat= 895, 931, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 54 THR HN 58 SER HN 4.50 (# 963:10 Unique 3.88, 3.97 A) &rst ixpk= 963, nxpk= 10, iat= 866, 931, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 57 GLN HN 58 SER HN 3.50 (# 964:10 Unique 2.56, 2.61 A) &rst ixpk= 964, nxpk= 10, iat= 914, 931, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:965 58 SER HN 4.50 (# 965:10 Single Ambig) &rst ixpk= 965, nxpk= 10, iat= -1, 931, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 956, 926, 927, &end # # 58 SER HB- 58 SER HN 4.50 (# 967:10 Unique 2.69, 3.16 A) &rst ixpk= 967, nxpk= 10, iat= -1, 931, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 935, 936, &end # # 0 AMB 10-2:968 58 SER HN 4.50 (# 968:10 Single Ambig) &rst ixpk= 968, nxpk= 10, iat= -1, 931, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 836, 837, 836, 837, &end # # 0 AMB 10-2:969 58 SER HN 4.50 (# 969:10 Single Ambig) &rst ixpk= 969, nxpk= 10, iat= -1, 931, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 946, 947, 946, 947, &end # # 57 GLN HB- 58 SER HN 4.50 (# 970:10 Unique 2.50, 3.26 A) &rst ixpk= 970, nxpk= 10, iat= -1, 931, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 918, 919, &end # # 0 AMB 10-2:971 58 SER HN 5.50 (# 971:10 Single Ambig) &rst ixpk= 971, nxpk= 10, iat= -1, 931, r1= 1.30, r2= 1.80, r3= 7.61, r4= 8.11, igr1= 899, 900, 884, 885, 884, 885, 902, &end # # 76 MET HN 75 ALA HN 5.50 (# 972:10 Unique 4.45, 4.49 A) &rst ixpk= 972, nxpk= 10, iat=1196,1186, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 15 ASN HD2+ 75 ALA HN 3.50 (# 973:10 Unique 2.79, 2.90 A) &rst ixpk= 973, nxpk= 10, iat= -1,1186, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 236, 237, &end # # 74 HIS HN 75 ALA HN 4.50 (# 974:10 Unique 3.20, 3.72 A) &rst ixpk= 974, nxpk= 10, iat=1169,1186, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 15 ASN HD2- 75 ALA HN 3.50 (# 975:10 Unique 2.79, 2.90 A) &rst ixpk= 975, nxpk= 10, iat= -1,1186, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 236, 237, &end # # 15 ASN HB- 75 ALA HN 5.50 (# 977:10 Unique 4.96, 5.62 A) &rst ixpk= 977, nxpk= 10, iat= -1,1186, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 231, 232, &end # # 0 AMB 10-2:978 58 SER HN 5.50 (# 978:10 Single Ambig) &rst ixpk= 978, nxpk= 10, iat= -1, 931, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 899, 900, 101, &end # # 0 AMB 10-2:979 58 SER HN 5.50 (# 979:10 Single Ambig) &rst ixpk= 979, nxpk= 10, iat= -1, 931, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69, igr1= 960, 961, 962, 98, 99, &end # # 11 LEU MDY 58 SER HN 5.50 (# 980:10 Unique 4.92, 6.35 A) &rst ixpk= 980, nxpk= 10, iat= -1, 931, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 164, 165, 166, 168, 169, 170, &end # # 0 AMB 10-2:981 58 SER HN 5.50 (# 981:10 Single Ambig) &rst ixpk= 981, nxpk= 10, iat= -1, 931, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 164, 165, 166, 168, 169, 170, 904, 905, 906, 908, 909, 910, &end # # 46 ASP HB+ 16 LEU HN 4.50 (# 982:10 Unique 3.19, 4.28 A) &rst ixpk= 982, nxpk= 10, iat= -1, 241, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 744, 745, &end # # 15 ASN HB- 16 LEU HN 4.50 (# 983:10 Unique 4.22, 4.48 A) &rst ixpk= 983, nxpk= 10, iat= -1, 241, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 231, 232, &end # # 46 ASP HB- 16 LEU HN 4.50 (# 984:10 Unique 3.19, 4.28 A) &rst ixpk= 984, nxpk= 10, iat= -1, 241, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 744, 745, &end # # 16 LEU HB- 16 LEU HN 3.50 (# 985:10 Unique 2.58, 3.16 A) &rst ixpk= 985, nxpk= 10, iat= -1, 241, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 245, 246, &end # # 0 AMB 10-2:986 3 THR HN 5.50 (# 986:10 Single Ambig) &rst ixpk= 986, nxpk= 10, iat= -1, 31, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 26, 27, 72, 73, &end # # 2 GLN HG+ 3 THR HN 5.50 (# 987:10 Unique 3.59, 4.54 A) &rst ixpk= 987, nxpk= 10, iat= -1, 31, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 21, 22, &end # # 3 THR MG2 3 THR HN 5.50 (# 988:10 Unique 2.51, 4.21 A) &rst ixpk= 988, nxpk= 10, iat= -1, 31, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 37, 38, 39, &end # # 0 AMB 10-2:989 63 GLU HN 5.50 (# 989:10 Single Ambig) &rst ixpk= 989, nxpk= 10, iat= -1, 998, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1=1023, 951, 952, &end # # 64 ALA HN 63 GLU HN 3.50 (# 990:10 Unique 2.75, 2.79 A) &rst ixpk= 990, nxpk= 10, iat=1013, 998, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 61 ALA HN 63 GLU HN 5.50 (# 991:10 Unique 4.23, 4.27 A) &rst ixpk= 991, nxpk= 10, iat= 966, 998, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:992 63 GLU HN 5.50 (# 992:10 Single Ambig) &rst ixpk= 992, nxpk= 10, iat= -1, 998, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 983, 984, 983, 984, &end # # 78 ILE HN 77 LYS HN 5.50 (# 993:10 Unique 4.36, 4.39 A) &rst ixpk= 993, nxpk= 10, iat=1235,1213, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 14 THR HN 77 LYS HN 4.50 (# 994:10 Unique 2.83, 2.91 A) &rst ixpk= 994, nxpk= 10, iat= 213,1213, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 13 LEU HA 77 LYS HN 5.50 (# 995:10 Unique 4.52, 4.59 A) &rst ixpk= 995, nxpk= 10, iat= 196,1213, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 76 MET HB+ 77 LYS HN 4.50 (# 996:10 Unique 4.08, 4.24 A) &rst ixpk= 996, nxpk= 10, iat= -1,1213, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1200,1201, &end # # 76 MET HB- 77 LYS HN 4.50 (# 997:10 Unique 4.08, 4.24 A) &rst ixpk= 997, nxpk= 10, iat= -1,1213, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1200,1201, &end # # 16 LEU MDX 77 LYS HN 4.50 (# 998:10 Unique 3.40, 5.59 A) &rst ixpk= 998, nxpk= 10, iat= -1,1213, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 250, 251, 252, 254, 255, 256, &end # # 71 THR HN 70 ILE HN 3.50 (# 1000:10 Unique 2.33, 2.40 A) &rst ixpk= 1000, nxpk= 10, iat=1127,1108, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 68 PHE HD 70 ILE HN 5.50 (# 1001:10 Unique 3.42, 5.19 A) &rst ixpk= 1001, nxpk= 10, iat= -1,1108, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1074,1082, &end # # 74 HIS HB- 70 ILE HN 5.50 (# 1002:10 Unique 3.90, 4.52 A) &rst ixpk= 1002, nxpk= 10, iat= -1,1108, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1173,1174, &end # # 76 MET HB- 70 ILE HN 5.50 (# 1003:10 Unique 3.88, 4.49 A) &rst ixpk= 1003, nxpk= 10, iat= -1,1108, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1200,1201, &end # # 76 MET ME 70 ILE HN 5.50 (# 1004:10 Unique 4.75, 5.77 A) &rst ixpk= 1004, nxpk= 10, iat= -1,1108, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1=1207,1208,1209, &end # # 69 LYS HD+ 70 ILE HN 4.50 (# 1005:10 Unique 4.20, 4.42 A) &rst ixpk= 1005, nxpk= 10, iat= -1,1108, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1096,1097, &end # # 70 ILE MD1 70 ILE HN 4.50 (# 1006:10 Unique 3.58, 4.22 A) &rst ixpk= 1006, nxpk= 10, iat= -1,1108, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1121,1122,1123, &end # # 70 ILE MG2 70 ILE HN 4.50 (# 1007:10 Unique 4.41, 4.55 A) &rst ixpk= 1007, nxpk= 10, iat= -1,1108, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1114,1115,1116, &end # # 58 SER HN 59 ASN HN 3.50 (# 1010:10 Unique 2.68, 2.77 A) &rst ixpk= 1010, nxpk= 10, iat= 931, 942, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:1011 59 ASN HN 4.50 (# 1011:10 Single Ambig) &rst ixpk= 1011, nxpk= 10, iat= -1, 942, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 951, 952, 895, &end # # 0 AMB 10-2:1012 59 ASN HN 4.50 (# 1012:10 Single Ambig) &rst ixpk= 1012, nxpk= 10, iat= -1, 942, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 914,1276,1284, &end # # 60 ALA HN 59 ASN HN 3.50 (# 1013:10 Unique 2.82, 2.89 A) &rst ixpk= 1013, nxpk= 10, iat= 956, 942, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 61 ALA HN 59 ASN HN 5.50 (# 1015:10 Unique 4.24, 4.29 A) &rst ixpk= 1015, nxpk= 10, iat= 966, 942, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:1016 59 ASN HN 5.50 (# 1016:10 Single Ambig) &rst ixpk= 1016, nxpk= 10, iat= -1, 942, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69, igr1=1278,1282,1280, 951, 952, &end # # 58 SER HA 59 ASN HN 4.50 (# 1017:10 Unique 3.61, 3.63 A) &rst ixpk= 1017, nxpk= 10, iat= 933, 942, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:1018 59 ASN HN 5.50 (# 1018:10 Single Ambig) &rst ixpk= 1018, nxpk= 10, iat= -1, 942, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 980, 981, 162, &end # # 0 AMB 10-2:1019 59 ASN HN 5.50 (# 1019:10 Single Ambig) &rst ixpk= 1019, nxpk= 10, iat= -1, 942, r1= 1.30, r2= 1.80, r3= 7.61, r4= 8.11, igr1= 884, 885, 884, 885, 899, 900, 902, &end # # 0 AMB 10-2:1020 59 ASN HN 5.50 (# 1020:10 Single Ambig) &rst ixpk= 1020, nxpk= 10, iat= -1, 942, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 921, 922, 921, 922,1005,1006, &end # # 11 LEU MDY 59 ASN HN 5.50 (# 1021:10 Unique 4.39, 5.80 A) &rst ixpk= 1021, nxpk= 10, iat= -1, 942, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 164, 165, 166, 168, 169, 170, &end # # 0 AMB 10-2:1022 59 ASN HN 4.50 (# 1022:10 Single Ambig) &rst ixpk= 1022, nxpk= 10, iat= -1, 942, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 164, 165, 166, 168, 169, 170, 904, 905, 906, 908, 909, 910, &end # # 0 AMB 10-2:1023 0 AMB 10-1:1023 5.50 (# 1023:10 Double Ambig) &rst ixpk= 1023, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.34, r4= 9.84, igr1= 250, 251, 252, 254, 255, 256, 844,1278,1282,1280, 842, 846, igr2= 771, 976, &end # # 61 ALA HN 62 LYS HN 3.50 (# 1024:10 Unique 2.70, 2.72 A) &rst ixpk= 1024, nxpk= 10, iat= 966, 976, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:1025 62 LYS HN 4.50 (# 1025:10 Single Ambig) &rst ixpk= 1025, nxpk= 10, iat= -1, 976, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1013, 956,1042, &end # # 12 PHE HD 48 ALA HN 5.50 (# 1026:10 Unique 3.80, 5.22 A) &rst ixpk= 1026, nxpk= 10, iat= -1, 771, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 182, 190, &end # # 61 ALA HA 62 LYS HN 4.50 (# 1028:10 Unique 3.57, 3.59 A) &rst ixpk= 1028, nxpk= 10, iat= 968, 976, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 53 THR HN 36 LYS HN 5.50 (# 1029:10 Unique 4.03, 4.25 A) &rst ixpk= 1029, nxpk= 10, iat= 852, 559, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:1030 36 LYS HN 5.50 (# 1030:10 Single Ambig) &rst ixpk= 1030, nxpk= 10, iat= -1, 559, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 832, 596, &end # # 35 PHE HN 36 LYS HN 4.50 (# 1031:10 Unique 4.53, 4.54 A) &rst ixpk= 1031, nxpk= 10, iat= 539, 559, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 52 PHE HD 36 LYS HN 4.50 (# 1032:10 Unique 4.29, 4.70 A) &rst ixpk= 1032, nxpk= 10, iat= -1, 559, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 840, 848, &end # # 0 AMB 10-2:1033 36 LYS HN 5.50 (# 1033:10 Single Ambig) &rst ixpk= 1033, nxpk= 10, iat= -1, 559, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 842, 846, 551, 844, &end # # 35 PHE HD 36 LYS HN 4.50 (# 1034:10 Unique 2.73, 3.92 A) &rst ixpk= 1034, nxpk= 10, iat= -1, 559, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 547, 555, &end # # 37 GLU HN 36 LYS HN 3.50 (# 1035:10 Unique 2.27, 2.33 A) &rst ixpk= 1035, nxpk= 10, iat= 581, 559, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 28 LEU HN 27 MET HN 3.50 (# 1036:10 Unique 2.68, 2.78 A) &rst ixpk= 1036, nxpk= 10, iat= 428, 411, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 25 LEU HN 27 MET HN 5.50 (# 1037:10 Unique 4.18, 4.28 A) &rst ixpk= 1037, nxpk= 10, iat= 381, 411, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 29 PHE HN 27 MET HN 5.50 (# 1038:10 Unique 4.46, 4.57 A) &rst ixpk= 1038, nxpk= 10, iat= 447, 411, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:1039 27 MET HN 5.50 (# 1039:10 Single Ambig) &rst ixpk= 1039, nxpk= 10, iat= -1, 411, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 549, 553, 318, &end # # 28 LEU HG 27 MET HN 5.50 (# 1043:10 Unique 4.75, 4.88 A) &rst ixpk= 1043, nxpk= 10, iat= 435, 411, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 28 LEU HB- 27 MET HN 5.50 (# 1044:10 Unique 4.88, 5.66 A) &rst ixpk= 1044, nxpk= 10, iat= -1, 411, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 432, 433, &end # # 0 AMB 10-2:1045 34 GLY HN 4.50 (# 1045:10 Single Ambig) &rst ixpk= 1045, nxpk= 10, iat= -1, 532, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 840, 848, 926, 927, &end # # 57 GLN HE2- 34 GLY HN 5.50 (# 1046:10 Unique 3.93, 4.67 A) &rst ixpk= 1046, nxpk= 10, iat= -1, 532, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 926, 927, &end # # 33 PRO HD+ 34 GLY HN 5.50 (# 1047:10 Unique 3.10, 3.76 A) &rst ixpk= 1047, nxpk= 10, iat= -1, 532, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 519, 520, &end # # 0 AMB 10-2:1048 34 GLY HN 5.50 (# 1048:10 Single Ambig) &rst ixpk= 1048, nxpk= 10, iat= -1, 532, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 502, 503, 543, 544, &end # # 33 PRO HG+ 34 GLY HN 4.50 (# 1050:10 Unique 3.22, 4.33 A) &rst ixpk= 1050, nxpk= 10, iat= -1, 532, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 522, 523, &end # # 33 PRO HG- 34 GLY HN 4.50 (# 1051:10 Unique 3.22, 4.33 A) &rst ixpk= 1051, nxpk= 10, iat= -1, 532, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 522, 523, &end # # 33 PRO HB- 34 GLY HN 4.50 (# 1052:10 Unique 3.28, 4.17 A) &rst ixpk= 1052, nxpk= 10, iat= -1, 532, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 525, 526, &end # # 53 THR MG2 34 GLY HN 7.00 (# 1053:10 Unique 6.07, 6.81 A) &rst ixpk= 1053, nxpk= 10, iat= -1, 532, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr1= 858, 859, 860, &end # # 0 AMB 10-2:1054 14 THR HN 5.50 (# 1054:10 Single Ambig) &rst ixpk= 1054, nxpk= 10, iat= -1, 213, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 26, 27, 236, 237, &end # # 47 ILE HA 14 THR HN 5.50 (# 1055:10 Unique 4.36, 4.49 A) &rst ixpk= 1055, nxpk= 10, iat= 754, 213, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:1056 14 THR HN 5.50 (# 1056:10 Single Ambig) &rst ixpk= 1056, nxpk= 10, iat= -1, 213, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 243, 229,1258, 773, &end # # 76 MET HG- 14 THR HN 5.50 (# 1057:10 Unique 4.02, 4.22 A) &rst ixpk= 1057, nxpk= 10, iat= -1, 213, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1203,1204, &end # # 0 AMB 10-2:1058 14 THR HN 4.50 (# 1058:10 Single Ambig) &rst ixpk= 1058, nxpk= 10, iat= -1, 213, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1217,1218,1226,1227, &end # # 14 THR HA 14 THR HN 3.50 (# 1059:10 Unique 2.94, 2.95 A) &rst ixpk= 1059, nxpk= 10, iat= 215, 213, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 66 GLN HN 66 GLN HE2+ 5.50 (# 1060:10 Unique 5.71, 6.15 A) &rst ixpk= 1060, nxpk= 10, iat=1042, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1054,1055, &end # # 0 AMB 10-2:1061 0 AMB 10-1:1061 4.50 (# 1061:10 Double Ambig) &rst ixpk= 1061, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1= 989, 990,1046,1047, igr2=1054,1055,1054,1055, &end # # 62 LYS HE- 66 GLN HE2+ 5.50 (# 1062:10 Unique 2.22, 3.62 A) &rst ixpk= 1062, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 989, 990, igr2=1054,1055, &end # # 66 GLN HB- 66 GLN HE2+ 5.50 (# 1063:10 Unique 3.30, 4.50 A) &rst ixpk= 1063, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1046,1047, igr2=1054,1055, &end # # 66 GLN HG+ 66 GLN HE2+ 4.50 (# 1064:10 Unique 2.19, 3.20 A) &rst ixpk= 1064, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1049,1050, igr2=1054,1055, &end # # 0 AMB 10-2:1065 0 AMB 10-1:1065 4.50 (# 1065:10 Double Ambig) &rst ixpk= 1065, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.80, r4= 9.30, igr1=1239,1223,1224,1223,1224,1245,1246, igr2=1054,1055,1054,1055,1054,1055,1054,1055, &end # # 0 AMB 10-2:1066 0 AMB 10-1:1066 5.50 (# 1066:10 Double Ambig) &rst ixpk= 1066, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.73, r4= 9.23, igr1=1220,1221,1220,1221, igr2=1054,1055,1054,1055, &end # # 78 ILE MD1 66 GLN HE2+ 5.50 (# 1067:10 Unique 5.01, 6.34 A) &rst ixpk= 1067, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1248,1249,1250, igr2=1054,1055, &end # # 78 ILE MG2 66 GLN HE2+ 4.50 (# 1068:10 Unique 4.32, 5.62 A) &rst ixpk= 1068, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1241,1242,1243, igr2=1054,1055, &end # # 66 GLN HG- 66 GLN HE2+ 4.50 (# 1069:10 Unique 2.19, 3.20 A) &rst ixpk= 1069, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1049,1050, igr2=1054,1055, &end # # 58 SER HN 54 THR HN 5.50 (# 1071:10 Unique 3.88, 3.97 A) &rst ixpk= 1071, nxpk= 10, iat= 931, 866, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 56 LEU HN 54 THR HN 5.50 (# 1072:10 Unique 4.82, 4.99 A) &rst ixpk= 1072, nxpk= 10, iat= 895, 866, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 57 GLN HN 54 THR HN 4.50 (# 1073:10 Unique 3.60, 3.79 A) &rst ixpk= 1073, nxpk= 10, iat= 914, 866, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:1074 54 THR HN 4.50 (# 1074:10 Single Ambig) &rst ixpk= 1074, nxpk= 10, iat= -1, 866, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 926, 927, 840, 848, &end # # 57 GLN HB- 54 THR HN 4.50 (# 1075:10 Unique 2.62, 3.54 A) &rst ixpk= 1075, nxpk= 10, iat= -1, 866, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 918, 919, &end # # 0 AMB 10-2:1076 54 THR HN 5.50 (# 1076:10 Single Ambig) &rst ixpk= 1076, nxpk= 10, iat= -1, 866, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 899, 900, 884, 885, 884, 885, &end # # 0 AMB 10-2:1077 54 THR HN 5.50 (# 1077:10 Single Ambig) &rst ixpk= 1077, nxpk= 10, iat= -1, 866, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 887, 888, 824, 825, &end # # 36 LYS HD+ 54 THR HN 5.50 (# 1078:10 Unique 5.35, 6.14 A) &rst ixpk= 1078, nxpk= 10, iat= -1, 866, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 569, 570, &end # # 34 GLY HA+ 54 THR HN 5.50 (# 1079:10 Unique 3.99, 4.99 A) &rst ixpk= 1079, nxpk= 10, iat= -1, 866, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 534, 535, &end # # 66 GLN HN 66 GLN HE2- 5.50 (# 1080:10 Unique 5.71, 6.15 A) &rst ixpk= 1080, nxpk= 10, iat=1042, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1054,1055, &end # # 77 LYS HA 66 GLN HE2- 5.50 (# 1081:10 Unique 3.05, 4.68 A) &rst ixpk= 1081, nxpk= 10, iat=1215, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1054,1055, &end # # 66 GLN HA 66 GLN HE2- 5.50 (# 1082:10 Unique 4.35, 4.79 A) &rst ixpk= 1082, nxpk= 10, iat=1044, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1054,1055, &end # # 0 AMB 10-2:1083 66 GLN HE2- 3.50 (# 1083:10 Single Ambig) &rst ixpk= 1083, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 989, 990,1046,1047, igr2=1054,1055, &end # # 62 LYS HE- 66 GLN HE2- 5.50 (# 1084:10 Unique 2.22, 3.62 A) &rst ixpk= 1084, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 989, 990, igr2=1054,1055, &end # # 66 GLN HB- 66 GLN HE2- 4.50 (# 1085:10 Unique 3.30, 4.50 A) &rst ixpk= 1085, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1046,1047, igr2=1054,1055, &end # # 0 AMB 10-2:1086 66 GLN HE2- 5.50 (# 1086:10 Single Ambig) &rst ixpk= 1086, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1=1220,1221,1220,1221, igr2=1054,1055, &end # # 78 ILE MD1 66 GLN HE2- 4.50 (# 1087:10 Unique 5.01, 6.34 A) &rst ixpk= 1087, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1248,1249,1250, igr2=1054,1055, &end # # 76 MET HN 71 THR HN 5.50 (# 1088:10 Unique 5.15, 5.24 A) &rst ixpk= 1088, nxpk= 10, iat=1196,1127, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 75 ALA HN 71 THR HN 7.00 (# 1089:10 Unique 5.19, 5.39 A) &rst ixpk= 1089, nxpk= 10, iat=1186,1127, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 76 MET ME 71 THR HN 7.00 (# 1090:10 Unique 6.79, 7.65 A) &rst ixpk= 1090, nxpk= 10, iat= -1,1127, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr1=1207,1208,1209, &end # # 28 LEU MDY 31 GLN HE2+ 5.50 (# 1091:10 Unique 3.32, 5.32 A) &rst ixpk= 1091, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 437, 438, 439, 441, 442, 443, igr2= 493, 494, &end # # 65 LEU MDX 31 GLN HE2+ 5.50 (# 1092:10 Unique 2.19, 3.97 A) &rst ixpk= 1092, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1=1032,1033,1034,1036,1037,1038, igr2= 493, 494, &end # # 64 ALA MB 31 GLN HE2+ 5.50 (# 1093:10 Unique 5.22, 6.46 A) &rst ixpk= 1093, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1017,1018,1019, igr2= 493, 494, &end # # 0 AMB 10-2:1095 0 AMB 10-1:1095 5.50 (# 1095:10 Double Ambig) &rst ixpk= 1095, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.73, r4= 9.23, igr1= 821, 822, 821, 822, igr2= 131, 132, 131, 132, &end # # 0 AMB 10-2:1096 0 AMB 10-1:1096 5.50 (# 1096:10 Double Ambig) &rst ixpk= 1096, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.06, r4= 9.56, igr1= 563, 564, 858, 859, 860, igr2= 131, 132, 131, 132, &end # # 0 AMB 10-2:1097 0 AMB 10-1:1097 5.50 (# 1097:10 Double Ambig) &rst ixpk= 1097, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.25, r4=10.75, igr1= 569, 570, 566, 567, 872, 873, 874, igr2= 131, 132, 131, 132, 131, 132, &end # # 47 ILE HN 44 ARG HE 5.50 (# 1098:10 Unique 3.60, 4.24 A) &rst ixpk= 1098, nxpk= 10, iat= 752, 712, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 44 ARG HD- 44 ARG HE 4.50 (# 1099:10 Unique 2.29, 2.80 A) &rst ixpk= 1099, nxpk= 10, iat= -1, 712, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 709, 710, &end # # 44 ARG HD+ 44 ARG HE 4.50 (# 1100:10 Unique 2.29, 2.80 A) &rst ixpk= 1100, nxpk= 10, iat= -1, 712, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 709, 710, &end # # 44 ARG HB+ 44 ARG HE 5.50 (# 1101:10 Unique 1.96, 2.87 A) &rst ixpk= 1101, nxpk= 10, iat= -1, 712, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 703, 704, &end # # 44 ARG HB- 44 ARG HE 5.50 (# 1102:10 Unique 1.96, 2.87 A) &rst ixpk= 1102, nxpk= 10, iat= -1, 712, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 703, 704, &end # # 0 AMB 10-2:1103 44 ARG HE 4.50 (# 1103:10 Single Ambig) &rst ixpk= 1103, nxpk= 10, iat= -1, 712, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 706, 707, 706, 707, &end # # 47 ILE MD1 44 ARG HE 4.50 (# 1104:10 Unique 2.50, 4.02 A) &rst ixpk= 1104, nxpk= 10, iat= -1, 712, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 765, 766, 767, &end # # 11 LEU HN 10 ILE HN 5.50 (# 1105:10 Unique 4.08, 4.20 A) &rst ixpk= 1105, nxpk= 10, iat= 155, 136, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 81 ALA HN 10 ILE HN 5.50 (# 1106:10 Unique 3.92, 4.05 A) &rst ixpk= 1106, nxpk= 10, iat=1288, 136, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 52 PHE HN 10 ILE HN 5.50 (# 1107:10 Unique 4.97, 5.04 A) &rst ixpk= 1107, nxpk= 10, iat= 832, 136, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 8 ASN HD2+ 10 ILE HN 4.50 (# 1108:10 Unique 2.57, 3.19 A) &rst ixpk= 1108, nxpk= 10, iat= -1, 136, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 114, 115, &end # # 8 ASN HD2- 10 ILE HN 5.50 (# 1109:10 Unique 2.57, 3.19 A) &rst ixpk= 1109, nxpk= 10, iat= -1, 136, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 114, 115, &end # # 8 ASN HB- 10 ILE HN 5.50 (# 1110:10 Unique 3.02, 3.87 A) &rst ixpk= 1110, nxpk= 10, iat= -1, 136, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 109, 110, &end # # 8 ASN HB+ 10 ILE HN 4.50 (# 1111:10 Unique 3.02, 3.87 A) &rst ixpk= 1111, nxpk= 10, iat= -1, 136, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 109, 110, &end # # 55 GLU HG+ 10 ILE HN 7.00 (# 1112:10 Unique 4.76, 5.73 A) &rst ixpk= 1112, nxpk= 10, iat= -1, 136, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 887, 888, &end # # 9 GLN HB- 10 ILE HN 4.50 (# 1113:10 Unique 4.36, 4.60 A) &rst ixpk= 1113, nxpk= 10, iat= -1, 136, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 123, 124, &end # # 9 GLN HB+ 10 ILE HN 4.50 (# 1114:10 Unique 4.36, 4.60 A) &rst ixpk= 1114, nxpk= 10, iat= -1, 136, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 123, 124, &end # # 76 MET HN 69 LYS HN 5.50 (# 1115:10 Unique 4.64, 4.69 A) &rst ixpk= 1115, nxpk= 10, iat=1196,1086, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 68 PHE HN 69 LYS HN 4.50 (# 1116:10 Unique 4.49, 4.51 A) &rst ixpk= 1116, nxpk= 10, iat=1066,1086, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 70 ILE HN 69 LYS HN 4.50 (# 1117:10 Unique 4.19, 4.27 A) &rst ixpk= 1117, nxpk= 10, iat=1108,1086, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 68 PHE HD 69 LYS HN 4.50 (# 1118:10 Unique 4.07, 4.35 A) &rst ixpk= 1118, nxpk= 10, iat= -1,1086, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1074,1082, &end # # 76 MET ME 69 LYS HN 7.00 (# 1119:10 Unique 6.59, 7.81 A) &rst ixpk= 1119, nxpk= 10, iat= -1,1086, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr1=1207,1208,1209, &end # # 0 AMB 10-2:1120 69 LYS HN 5.50 (# 1120:10 Single Ambig) &rst ixpk= 1120, nxpk= 10, iat= -1,1086, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1=1118,1119,1112, &end # # 69 LYS HB+ 69 LYS HN 3.50 (# 1121:10 Unique 2.42, 3.05 A) &rst ixpk= 1121, nxpk= 10, iat= -1,1086, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1090,1091, &end # # 30 ASN HN 32 PHE HN 5.50 (# 1123:10 Unique 4.51, 4.52 A) &rst ixpk= 1123, nxpk= 10, iat= 467, 498, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 32 PHE HZ 32 PHE HN 7.00 (# 1126:10 Unique 5.64, 5.72 A) &rst ixpk= 1126, nxpk= 10, iat= 510, 498, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 31 GLN HN 32 PHE HN 3.50 (# 1128:10 Unique 2.81, 2.84 A) &rst ixpk= 1128, nxpk= 10, iat= 481, 498, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 44 ARG HD+ 44 ARG HN 5.50 (# 1129:10 Unique 3.90, 5.13 A) &rst ixpk= 1129, nxpk= 10, iat= -1, 699, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 709, 710, &end # # 44 ARG HE 44 ARG HN 5.50 (# 1130:10 Unique 4.78, 5.43 A) &rst ixpk= 1130, nxpk= 10, iat= 712, 699, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 46 ASP HN 44 ARG HN 5.50 (# 1131:10 Unique 4.66, 5.16 A) &rst ixpk= 1131, nxpk= 10, iat= 740, 699, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 41 VAL HN 44 ARG HN 5.50 (# 1132:10 Unique 4.05, 4.55 A) &rst ixpk= 1132, nxpk= 10, iat= 655, 699, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 58 SER HN 56 LEU HN 5.50 (# 1133:10 Unique 4.11, 4.24 A) &rst ixpk= 1133, nxpk= 10, iat= 931, 895, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 54 THR HN 56 LEU HN 5.50 (# 1134:10 Unique 4.82, 4.99 A) &rst ixpk= 1134, nxpk= 10, iat= 866, 895, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 57 GLN HN 56 LEU HN 3.50 (# 1135:10 Unique 2.51, 2.59 A) &rst ixpk= 1135, nxpk= 10, iat= 914, 895, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 54 THR HG1 56 LEU HN 5.50 (# 1136:10 Unique 4.08, 4.20 A) &rst ixpk= 1136, nxpk= 10, iat= 876, 895, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 75 ALA HN 74 HIS HN 4.50 (# 1137:10 Unique 3.20, 3.72 A) &rst ixpk= 1137, nxpk= 10, iat=1186,1169, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 70 ILE HN 74 HIS HN 5.50 (# 1138:10 Unique 4.37, 4.54 A) &rst ixpk= 1138, nxpk= 10, iat=1108,1169, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 73 THR HN 74 HIS HN 4.50 (# 1139:10 Unique 2.41, 2.61 A) &rst ixpk= 1139, nxpk= 10, iat=1155,1169, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:1140 74 HIS HN 5.50 (# 1140:10 Single Ambig) &rst ixpk= 1140, nxpk= 10, iat= -1,1169, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1142,1143,1142,1143, &end # # 0 AMB 10-2:1141 74 HIS HN 5.50 (# 1141:10 Single Ambig) &rst ixpk= 1141, nxpk= 10, iat= -1,1169, r1= 1.30, r2= 1.80, r3= 7.61, r4= 8.11, igr1=1112,1148,1149,1145,1146,1145,1146, &end # # 69 LYS HD- 74 HIS HN 5.50 (# 1142:10 Unique 3.04, 4.19 A) &rst ixpk= 1142, nxpk= 10, iat= -1,1169, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1096,1097, &end # # 56 LEU HN 57 GLN HN 3.50 (# 1143:10 Unique 2.51, 2.59 A) &rst ixpk= 1143, nxpk= 10, iat= 895, 914, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:1144 57 GLN HN 5.50 (# 1144:10 Single Ambig) &rst ixpk= 1144, nxpk= 10, iat= -1, 914, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69, igr1= 926, 927, 840, 848, 956, &end # # 54 THR HG1 57 GLN HN 5.50 (# 1145:10 Unique 3.39, 3.54 A) &rst ixpk= 1145, nxpk= 10, iat= 876, 914, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 54 THR HA 57 GLN HN 5.50 (# 1146:10 Unique 4.60, 4.64 A) &rst ixpk= 1146, nxpk= 10, iat= 868, 914, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 56 LEU MDX 57 GLN HN 5.50 (# 1147:10 Unique 4.67, 5.61 A) &rst ixpk= 1147, nxpk= 10, iat= -1, 914, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 904, 905, 906, 908, 909, 910, &end # # 35 PHE HD 35 PHE HN 4.50 (# 1149:10 Unique 3.72, 4.43 A) &rst ixpk= 1149, nxpk= 10, iat= -1, 539, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 547, 555, &end # # 0 AMB 10-2:1152 35 PHE HN 5.50 (# 1152:10 Single Ambig) &rst ixpk= 1152, nxpk= 10, iat= -1, 539, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 918, 919, 525, 526, &end # # 20 THR HG1 20 THR HN 5.50 (# 1153:10 Unique 1.97, 2.04 A) &rst ixpk= 1153, nxpk= 10, iat= 314, 304, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 21 ASN HN 20 THR HN 5.50 (# 1154:10 Unique 4.59, 4.62 A) &rst ixpk= 1154, nxpk= 10, iat= 318, 304, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 45 HIS HB- 20 THR HN 5.50 (# 1155:10 Unique 3.50, 4.46 A) &rst ixpk= 1155, nxpk= 10, iat= -1, 304, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 727, 728, &end # # 45 HIS HB+ 20 THR HN 5.50 (# 1156:10 Unique 3.50, 4.46 A) &rst ixpk= 1156, nxpk= 10, iat= -1, 304, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 727, 728, &end # # 17 PRO HA 20 THR HN 5.50 (# 1157:10 Unique 4.85, 4.92 A) &rst ixpk= 1157, nxpk= 10, iat= 270, 304, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 64 ALA HA 66 GLN HN 5.50 (# 1159:10 Unique 4.65, 4.68 A) &rst ixpk= 1159, nxpk= 10, iat=1015,1042, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:1160 66 GLN HN 4.50 (# 1160:10 Single Ambig) &rst ixpk= 1160, nxpk= 10, iat= -1,1042, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1245,1246,1239, &end # # 64 ALA MB 66 GLN HN 4.50 (# 1161:10 Unique 4.96, 5.55 A) &rst ixpk= 1161, nxpk= 10, iat= -1,1042, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1017,1018,1019, &end # # 0 AMB 10-2:1162 66 GLN HN 4.50 (# 1162:10 Single Ambig) &rst ixpk= 1162, nxpk= 10, iat= -1,1042, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1027,1028,1027,1028, &end # # 65 LEU HG 66 GLN HN 5.50 (# 1163:10 Unique 4.86, 4.90 A) &rst ixpk= 1163, nxpk= 10, iat=1030,1042, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 21 ASN HD2- 21 ASN HN 5.50 (# 1164:10 Unique 4.15, 5.43 A) &rst ixpk= 1164, nxpk= 10, iat= -1, 318, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 327, 328, &end # # 25 LEU MDY 21 ASN HN 5.50 (# 1165:10 Unique 4.65, 5.78 A) &rst ixpk= 1165, nxpk= 10, iat= -1, 318, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 390, 391, 392, 394, 395, 396, &end # # 21 ASN HD2+ 21 ASN HN 5.50 (# 1166:10 Unique 4.15, 5.43 A) &rst ixpk= 1166, nxpk= 10, iat= -1, 318, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 327, 328, &end # # 0 AMB 10-2:1167 21 ASN HN 4.50 (# 1167:10 Single Ambig) &rst ixpk= 1167, nxpk= 10, iat= -1, 318, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 381, 304, &end # # 26 SER HN 28 LEU HN 5.50 (# 1168:10 Unique 4.11, 4.15 A) &rst ixpk= 1168, nxpk= 10, iat= 400, 428, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 29 PHE HD 28 LEU HN 5.50 (# 1169:10 Unique 4.02, 5.94 A) &rst ixpk= 1169, nxpk= 10, iat= -1, 428, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 455, 463, &end # # 65 LEU MDX 28 LEU HN 5.50 (# 1170:10 Unique 5.93, 7.21 A) &rst ixpk= 1170, nxpk= 10, iat= -1, 428, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1032,1033,1034,1036,1037,1038, &end # # 59 ASN HA 61 ALA HN 5.50 (# 1171:10 Unique 4.40, 4.47 A) &rst ixpk= 1171, nxpk= 10, iat= 944, 966, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 62 LYS HA 61 ALA HN 5.50 (# 1172:10 Unique 5.34, 5.36 A) &rst ixpk= 1172, nxpk= 10, iat= 978, 966, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 74 HIS HA 73 THR HN 5.50 (# 1173:10 Unique 4.99, 5.24 A) &rst ixpk= 1173, nxpk= 10, iat=1171,1155, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 72 PRO HD+ 73 THR HN 5.50 (# 1174:10 Unique 2.81, 3.61 A) &rst ixpk= 1174, nxpk= 10, iat= -1,1155, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1142,1143, &end # # 0 AMB 10-2:1175 73 THR HN 5.50 (# 1175:10 Single Ambig) &rst ixpk= 1175, nxpk= 10, iat= -1,1155, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1148,1149,1145,1146,1145,1146, &end # # 74 HIS HN 73 THR HN 3.50 (# 1176:10 Unique 2.41, 2.61 A) &rst ixpk= 1176, nxpk= 10, iat=1169,1155, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 21 ASN HN 25 LEU HN 4.50 (# 1177:10 Unique 3.78, 3.92 A) &rst ixpk= 1177, nxpk= 10, iat= 318, 381, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:1178 25 LEU HN 5.50 (# 1178:10 Single Ambig) &rst ixpk= 1178, nxpk= 10, iat= -1, 381, r1= 1.30, r2= 1.80, r3= 8.07, r4= 8.57, igr1= 428, 375, 376, 377, 250, 251, 252, 254, 255, 256, &end # # 24 MET HG+ 25 LEU HN 5.50 (# 1179:10 Unique 3.96, 4.48 A) &rst ixpk= 1179, nxpk= 10, iat= -1, 381, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 371, 372, &end # # 34 GLY HN 57 GLN HE2+ 5.50 (# 1180:10 Unique 3.93, 4.67 A) &rst ixpk= 1180, nxpk= 10, iat= 532, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 926, 927, &end # # 54 THR HN 57 GLN HE2+ 5.50 (# 1181:10 Unique 3.13, 4.21 A) &rst ixpk= 1181, nxpk= 10, iat= 866, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 926, 927, &end # # 0 AMB 10-2:1182 0 AMB 10-1:1182 5.50 (# 1182:10 Double Ambig) &rst ixpk= 1182, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 519, 520, 916, igr2= 926, 927, 926, 927, &end # # 32 PHE HB+ 57 GLN HE2+ 5.50 (# 1183:10 Unique 5.42, 6.99 A) &rst ixpk= 1183, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 502, 503, igr2= 926, 927, &end # # 33 PRO HB- 57 GLN HE2+ 5.50 (# 1184:10 Unique 4.17, 6.06 A) &rst ixpk= 1184, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 525, 526, igr2= 926, 927, &end # # 54 THR MG2 57 GLN HE2+ 4.50 (# 1185:10 Unique 3.89, 5.28 A) &rst ixpk= 1185, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 872, 873, 874, igr2= 926, 927, &end # # 53 THR MG2 57 GLN HE2+ 5.50 (# 1186:10 Unique 2.63, 3.92 A) &rst ixpk= 1186, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 858, 859, 860, igr2= 926, 927, &end # # 60 ALA HN 59 ASN HD2- 4.50 (# 1187:10 Unique 3.02, 4.22 A) &rst ixpk= 1187, nxpk= 10, iat= 956, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 951, 952, &end # # 59 ASN HA 59 ASN HD2- 5.50 (# 1189:10 Unique 4.30, 4.56 A) &rst ixpk= 1189, nxpk= 10, iat= 944, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 951, 952, &end # # 56 LEU HA 59 ASN HD2- 5.50 (# 1190:10 Unique 3.25, 4.41 A) &rst ixpk= 1190, nxpk= 10, iat= 897, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 951, 952, &end # # 60 ALA HA 59 ASN HD2- 5.50 (# 1191:10 Unique 3.53, 4.31 A) &rst ixpk= 1191, nxpk= 10, iat= 958, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 951, 952, &end # # 0 AMB 10-2:1192 59 ASN HD2- 5.50 (# 1192:10 Single Ambig) &rst ixpk= 1192, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1=1002,1003, 980, 981, igr2= 951, 952, &end # # 56 LEU MDY 59 ASN HD2- 7.00 (# 1193:10 Unique 3.32, 6.58 A) &rst ixpk= 1193, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.59, r4=11.09, igr1= 904, 905, 906, 908, 909, 910, igr2= 951, 952, &end # # 63 GLU HB- 59 ASN HD2- 5.50 (# 1194:10 Unique 4.03, 5.86 A) &rst ixpk= 1194, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1002,1003, igr2= 951, 952, &end # # 10 ILE HN 8 ASN HD2- 5.50 (# 1195:10 Unique 2.57, 3.19 A) &rst ixpk= 1195, nxpk= 10, iat= 136, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 114, 115, &end # # 81 ALA HN 8 ASN HD2- 5.50 (# 1196:10 Unique 2.11, 3.37 A) &rst ixpk= 1196, nxpk= 10, iat=1288, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 114, 115, &end # # 0 AMB 10-2:1197 8 ASN HD2- 5.50 (# 1197:10 Single Ambig) &rst ixpk= 1197, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 119, 174, igr2= 114, 115, &end # # 5 GLN HA 5 GLN HE2- 5.50 (# 1199:10 Unique 2.29, 3.21 A) &rst ixpk= 1199, nxpk= 10, iat= 62, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 72, 73, &end # # 34 GLY HN 57 GLN HE2- 5.50 (# 1200:10 Unique 3.93, 4.67 A) &rst ixpk= 1200, nxpk= 10, iat= 532, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 926, 927, &end # # 34 GLY HA- 57 GLN HE2- 4.50 (# 1201:10 Unique 2.21, 3.67 A) &rst ixpk= 1201, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 534, 535, igr2= 926, 927, &end # # 0 AMB 10-2:1202 57 GLN HE2- 5.50 (# 1202:10 Single Ambig) &rst ixpk= 1202, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 916, 854, igr2= 926, 927, &end # # 32 PHE HB+ 57 GLN HE2- 5.50 (# 1203:10 Unique 5.42, 6.99 A) &rst ixpk= 1203, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 502, 503, igr2= 926, 927, &end # # 0 AMB 10-2:1204 31 GLN HN 3.50 (# 1204:10 Single Ambig) &rst ixpk= 1204, nxpk= 10, iat= -1, 481, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 493, 494, 447, &end # # 32 PHE HD 31 GLN HN 4.50 (# 1205:10 Unique 4.24, 5.24 A) &rst ixpk= 1205, nxpk= 10, iat= -1, 481, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 506, 514, &end # # 29 PHE HA 31 GLN HN 5.50 (# 1206:10 Unique 3.19, 3.26 A) &rst ixpk= 1206, nxpk= 10, iat= 449, 481, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 54 THR HA 9 GLN HE2- 5.50 (# 1207:10 Unique 4.12, 4.34 A) &rst ixpk= 1207, nxpk= 10, iat= 868, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 131, 132, &end # # 0 AMB 10-2:1208 9 GLN HE2- 5.50 (# 1208:10 Single Ambig) &rst ixpk= 1208, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 854, 121, igr2= 131, 132, &end # # 22 GLU HN 21 ASN HD2- 5.50 (# 1209:10 Unique 3.27, 4.11 A) &rst ixpk= 1209, nxpk= 10, iat= 332, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 327, 328, &end # # 46 ASP HA 47 ILE HN 4.50 (# 1210:10 Unique 3.35, 3.43 A) &rst ixpk= 1210, nxpk= 10, iat= 742, 752, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 76 MET HA 15 ASN HD2- 5.50 (# 1212:10 Unique 4.19, 5.06 A) &rst ixpk= 1212, nxpk= 10, iat=1198, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 236, 237, &end # # 74 HIS HB+ 15 ASN HD2- 5.50 (# 1214:10 Unique 3.93, 4.95 A) &rst ixpk= 1214, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1173,1174, igr2= 236, 237, &end # # 0 AMB 10-2:1215 15 ASN HD2- 5.50 (# 1215:10 Single Ambig) &rst ixpk= 1215, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1=1226,1227,1223,1224,1223,1224, igr2= 236, 237, &end # # 0 AMB 10-2:1216 15 ASN HD2- 5.50 (# 1216:10 Single Ambig) &rst ixpk= 1216, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1=1220,1221,1220,1221, igr2= 236, 237, &end # # 63 GLU HN 65 LEU HN 5.50 (# 1217:10 Unique 4.39, 4.43 A) &rst ixpk= 1217, nxpk= 10, iat= 998,1023, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:1219 65 LEU HN 2.80 (# 1219:10 Single Ambig) &rst ixpk= 1219, nxpk= 10, iat= -1,1023, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1042,1013, &end # # 39 ARG HG+ 39 ARG HE 5.50 (# 1221:10 Unique 2.38, 3.26 A) &rst ixpk= 1221, nxpk= 10, iat= -1, 625, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 619, 620, &end # # 39 ARG HG- 39 ARG HE 5.50 (# 1222:10 Unique 2.38, 3.26 A) &rst ixpk= 1222, nxpk= 10, iat= -1, 625, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 619, 620, &end # # 63 GLU HG+ 59 ASN HD2+ 5.50 (# 1223:10 Unique 3.04, 4.31 A) &rst ixpk= 1223, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1005,1006, igr2= 951, 952, &end # # 63 GLU HG- 59 ASN HD2+ 5.50 (# 1224:10 Unique 3.04, 4.31 A) &rst ixpk= 1224, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1005,1006, igr2= 951, 952, &end # # 30 ASN HN 29 PHE HN 3.50 (# 1225:10 Unique 2.64, 2.69 A) &rst ixpk= 1225, nxpk= 10, iat= 467, 447, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 27 MET HN 29 PHE HN 5.50 (# 1226:10 Unique 4.46, 4.57 A) &rst ixpk= 1226, nxpk= 10, iat= 411, 447, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 29 PHE HD 29 PHE HN 3.50 (# 1227:10 Unique 2.13, 3.60 A) &rst ixpk= 1227, nxpk= 10, iat= -1, 447, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 455, 463, &end # # 28 LEU HN 29 PHE HN 2.80 (# 1228:10 Unique 2.67, 2.76 A) &rst ixpk= 1228, nxpk= 10, iat= 428, 447, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 30 ASN HN 30 ASN HD2+ 5.50 (# 1229:10 Unique 3.40, 5.18 A) &rst ixpk= 1229, nxpk= 10, iat= 467, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 476, 477, &end # # 0 AMB 10-2:1230 37 GLU HN 7.00 (# 1230:10 Single Ambig) &rst ixpk= 1230, nxpk= 10, iat= -1, 581, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr1= 842, 846, 844, &end # # 0 AMB 10-2:1232 8 ASN HN 5.50 (# 1232:10 Single Ambig) &rst ixpk= 1232, nxpk= 10, iat= -1, 105, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1288,1268, &end # # 9 GLN HN 8 ASN HN 5.50 (# 1233:10 Unique 4.27, 4.33 A) &rst ixpk= 1233, nxpk= 10, iat= 119, 105, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 56 LEU HN 8 ASN HN 7.00 (# 1234:10 Unique 6.50, 6.73 A) &rst ixpk= 1234, nxpk= 10, iat= 895, 105, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 58 SER HG 8 ASN HN 5.50 (# 1235:10 Unique 3.13, 3.45 A) &rst ixpk= 1235, nxpk= 10, iat= 938, 105, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 8 ASN HA 8 ASN HN 4.50 (# 1236:10 Unique 2.91, 2.94 A) &rst ixpk= 1236, nxpk= 10, iat= 107, 105, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 5 GLN HB- 8 ASN HN 5.50 (# 1237:10 Unique 5.29, 5.96 A) &rst ixpk= 1237, nxpk= 10, iat= -1, 105, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 64, 65, &end # # 11 LEU MDY 8 ASN HN 5.50 (# 1238:10 Unique 4.03, 6.09 A) &rst ixpk= 1238, nxpk= 10, iat= -1, 105, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 164, 165, 166, 168, 169, 170, &end # # 80 PHE HB- 8 ASN HN 5.50 (# 1239:10 Unique 3.47, 4.28 A) &rst ixpk= 1239, nxpk= 10, iat= -1, 105, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1272,1273, &end # # 7 PRO HG+ 8 ASN HN 5.50 (# 1240:10 Unique 4.78, 5.24 A) &rst ixpk= 1240, nxpk= 10, iat= -1, 105, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 95, 96, &end # # 65 LEU MDY 68 PHE HN 5.50 (# 1241:10 Unique 5.19, 6.52 A) &rst ixpk= 1241, nxpk= 10, iat= -1,1066, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1032,1033,1034,1036,1037,1038, &end # # 68 PHE HE 70 ILE HN 5.50 (# 1242:10 Unique 4.53, 6.05 A) &rst ixpk= 1242, nxpk= 10, iat= -1,1108, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1076,1080, &end # # 47 ILE HB 13 LEU HN 5.50 (# 1243:10 Unique 4.11, 4.30 A) &rst ixpk= 1243, nxpk= 10, iat= 756, 194, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 50 VAL MGX 13 LEU HN 5.50 (# 1245:10 Unique 4.35, 7.12 A) &rst ixpk= 1245, nxpk= 10, iat= -1, 194, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 807, 808, 809, 811, 812, 813, &end # # 51 GLU HG- 36 LYS HN 4.50 (# 1247:10 Unique 4.52, 5.33 A) &rst ixpk= 1247, nxpk= 10, iat= -1, 559, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 824, 825, &end # # 0 AMB 10-2:1248 36 LYS HN 4.50 (# 1248:10 Single Ambig) &rst ixpk= 1248, nxpk= 10, iat= -1, 559, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 821, 822, 821, 822, 588, 589, &end # # 36 LYS HD+ 36 LYS HN 5.50 (# 1249:10 Unique 3.97, 5.13 A) &rst ixpk= 1249, nxpk= 10, iat= -1, 559, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 569, 570, &end # # 0 AMB 10-2:1250 51 GLU HN 5.50 (# 1250:10 Single Ambig) &rst ixpk= 1250, nxpk= 10, iat= -1, 817, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 840, 848, 625, &end # # 0 AMB 10-2:1251 51 GLU HN 5.50 (# 1251:10 Single Ambig) &rst ixpk= 1251, nxpk= 10, iat= -1, 817, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 842, 846, 844, &end # # 0 AMB 10-2:1253 51 GLU HN 5.50 (# 1253:10 Single Ambig) &rst ixpk= 1253, nxpk= 10, iat= -1, 817, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 583, 561, 935, 936, &end # # 37 GLU HB+ 51 GLU HN 4.50 (# 1254:10 Unique 3.53, 4.34 A) &rst ixpk= 1254, nxpk= 10, iat= -1, 817, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 585, 586, &end # # 67 GLY HN 76 MET HN 5.50 (# 1255:10 Unique 4.32, 4.38 A) &rst ixpk= 1255, nxpk= 10, iat=1059,1196, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 67 GLY HA+ 76 MET HN 5.50 (# 1257:10 Unique 4.17, 4.92 A) &rst ixpk= 1257, nxpk= 10, iat= -1,1196, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1061,1062, &end # # 68 PHE HA 76 MET HN 5.50 (# 1258:10 Unique 4.58, 4.62 A) &rst ixpk= 1258, nxpk= 10, iat=1068,1196, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:1259 76 MET HN 5.50 (# 1259:10 Single Ambig) &rst ixpk= 1259, nxpk= 10, iat= -1,1196, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1110,1044, &end # # 15 ASN HB+ 76 MET HN 5.50 (# 1260:10 Unique 5.48, 6.43 A) &rst ixpk= 1260, nxpk= 10, iat= -1,1196, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 231, 232, &end # # 68 PHE HB- 76 MET HN 5.50 (# 1261:10 Unique 3.52, 4.32 A) &rst ixpk= 1261, nxpk= 10, iat= -1,1196, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1070,1071, &end # # 0 AMB 10-2:1262 76 MET HN 5.50 (# 1262:10 Single Ambig) &rst ixpk= 1262, nxpk= 10, iat= -1,1196, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1096,1097,1245,1246, &end # # 16 LEU MDX 76 MET HN 5.50 (# 1264:10 Unique 5.02, 7.37 A) &rst ixpk= 1264, nxpk= 10, iat= -1,1196, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 250, 251, 252, 254, 255, 256, &end # # 75 ALA HA 75 ALA HN 3.50 (# 1267:10 Unique 2.90, 2.92 A) &rst ixpk= 1267, nxpk= 10, iat=1188,1186, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 74 HIS HA 75 ALA HN 2.80 (# 1268:10 Unique 2.13, 2.20 A) &rst ixpk= 1268, nxpk= 10, iat=1171,1186, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 15 ASN HB+ 75 ALA HN 5.50 (# 1269:10 Unique 4.96, 5.62 A) &rst ixpk= 1269, nxpk= 10, iat= -1,1186, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 231, 232, &end # # 74 HIS HB+ 75 ALA HN 4.50 (# 1270:10 Unique 3.83, 4.25 A) &rst ixpk= 1270, nxpk= 10, iat= -1,1186, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1173,1174, &end # # 0 AMB 10-2:1271 75 ALA HN 4.50 (# 1271:10 Single Ambig) &rst ixpk= 1271, nxpk= 10, iat= -1,1186, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1099,1100,1173,1174, &end # # 69 LYS HD+ 75 ALA HN 5.50 (# 1272:10 Unique 3.53, 3.94 A) &rst ixpk= 1272, nxpk= 10, iat= -1,1186, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1096,1097, &end # # 69 LYS HD- 75 ALA HN 4.50 (# 1273:10 Unique 3.53, 3.94 A) &rst ixpk= 1273, nxpk= 10, iat= -1,1186, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1096,1097, &end # # 75 ALA MB 75 ALA HN 2.80 (# 1274:10 Unique 2.40, 2.91 A) &rst ixpk= 1274, nxpk= 10, iat= -1,1186, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1=1190,1191,1192, &end # # 0 AMB 10-2:1275 77 LYS HN 5.50 (# 1275:10 Single Ambig) &rst ixpk= 1275, nxpk= 10, iat= -1,1213, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 243, 229, &end # # 0 AMB 10-2:1276 77 LYS HN 3.50 (# 1276:10 Single Ambig) &rst ixpk= 1276, nxpk= 10, iat= -1,1213, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1220,1221,1220,1221, &end # # 0 AMB 10-2:1277 77 LYS HN 5.50 (# 1277:10 Single Ambig) &rst ixpk= 1277, nxpk= 10, iat= -1,1213, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69, igr1=1245,1246,1121,1122,1123, &end # # 13 LEU MDX 77 LYS HN 5.50 (# 1278:10 Unique 5.56, 6.59 A) &rst ixpk= 1278, nxpk= 10, iat= -1,1213, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 203, 204, 205, 207, 208, 209, &end # # 14 THR MG2 77 LYS HN 5.50 (# 1279:10 Unique 5.82, 6.38 A) &rst ixpk= 1279, nxpk= 10, iat= -1,1213, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 219, 220, 221, &end # # 15 ASN HN 77 LYS HN 5.50 (# 1280:10 Unique 4.94, 5.01 A) &rst ixpk= 1280, nxpk= 10, iat= 227,1213, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 72 PRO HA 73 THR HN 5.50 (# 1282:10 Unique 2.21, 3.48 A) &rst ixpk= 1282, nxpk= 10, iat=1151,1155, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 72 PRO HB+ 73 THR HN 5.50 (# 1283:10 Unique 2.65, 3.69 A) &rst ixpk= 1283, nxpk= 10, iat= -1,1155, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1148,1149, &end # # 9 GLN HE2+ 9 GLN HN 7.00 (# 1284:10 Unique 5.21, 5.60 A) &rst ixpk= 1284, nxpk= 10, iat= -1, 119, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 131, 132, &end # # 8 ASN HD2- 9 GLN HN 5.50 (# 1285:10 Unique 3.65, 4.55 A) &rst ixpk= 1285, nxpk= 10, iat= -1, 119, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 114, 115, &end # # 0 AMB 10-2:1286 9 GLN HN 7.00 (# 1286:10 Single Ambig) &rst ixpk= 1286, nxpk= 10, iat= -1, 119, r1= 1.30, r2= 1.80, r3=10.10, r4=10.60, igr1=1327,1328,1327,1328, 98, 99,1292,1293,1294, &end # # 54 THR HN 52 PHE HN 5.50 (# 1288:10 Unique 5.25, 5.33 A) &rst ixpk= 1288, nxpk= 10, iat= 866, 832, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 11 LEU HN 52 PHE HN 5.50 (# 1289:10 Unique 5.03, 5.20 A) &rst ixpk= 1289, nxpk= 10, iat= 155, 832, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 8 ASN HD2+ 83 LYS HN 5.50 (# 1290:10 Unique 2.67, 3.60 A) &rst ixpk= 1290, nxpk= 10, iat= -1,1320, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 114, 115, &end # # 8 ASN HD2- 83 LYS HN 5.50 (# 1291:10 Unique 2.67, 3.60 A) &rst ixpk= 1291, nxpk= 10, iat= -1,1320, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 114, 115, &end # # 5 GLN HB+ 83 LYS HN 7.00 (# 1292:10 Unique 5.38, 6.31 A) &rst ixpk= 1292, nxpk= 10, iat= -1,1320, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 64, 65, &end # # 0 AMB 10-2:1293 83 LYS HN 5.50 (# 1293:10 Single Ambig) &rst ixpk= 1293, nxpk= 10, iat= -1,1320, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69, igr1= 149, 150, 151, 146, 147, &end # # 82 LYS HG+ 83 LYS HN 4.50 (# 1294:10 Unique 3.94, 4.93 A) &rst ixpk= 1294, nxpk= 10, iat= -1,1320, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1305,1306, &end # # 12 PHE HN 11 LEU HN 5.50 (# 1295:10 Unique 4.35, 4.43 A) &rst ixpk= 1295, nxpk= 10, iat= 174, 155, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 49 PHE HD 11 LEU HN 5.50 (# 1296:10 Unique 4.07, 6.18 A) &rst ixpk= 1296, nxpk= 10, iat= -1, 155, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 789, 797, &end # # 48 ALA HA 39 ARG HN 5.50 (# 1298:10 Unique 4.75, 5.01 A) &rst ixpk= 1298, nxpk= 10, iat= 773, 612, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 66 GLN HB- 78 ILE HN 5.50 (# 1300:10 Unique 4.47, 5.33 A) &rst ixpk= 1300, nxpk= 10, iat= -1,1235, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1046,1047, &end # # 10 ILE HN 81 ALA HN 5.50 (# 1302:10 Unique 3.92, 4.05 A) &rst ixpk= 1302, nxpk= 10, iat= 136,1288, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 49 PHE HD 81 ALA HN 5.50 (# 1303:10 Unique 5.14, 7.53 A) &rst ixpk= 1303, nxpk= 10, iat= -1,1288, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 789, 797, &end # # 0 AMB 10-2:1305 81 ALA HN 5.50 (# 1305:10 Single Ambig) &rst ixpk= 1305, nxpk= 10, iat= -1,1288, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1258, 47, &end # # 11 LEU HG 81 ALA HN 5.50 (# 1306:10 Unique 4.61, 5.00 A) &rst ixpk= 1306, nxpk= 10, iat= 162,1288, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 49 PHE HN 41 VAL HN 5.50 (# 1308:10 Unique 4.24, 5.17 A) &rst ixpk= 1308, nxpk= 10, iat= 781, 655, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 48 ALA HA 41 VAL HN 4.50 (# 1309:10 Unique 2.50, 3.28 A) &rst ixpk= 1309, nxpk= 10, iat= 773, 655, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 42 PRO HD- 41 VAL HN 5.50 (# 1310:10 Unique 3.78, 4.78 A) &rst ixpk= 1310, nxpk= 10, iat= -1, 655, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 672, 673, &end # # 48 ALA MB 41 VAL HN 4.50 (# 1311:10 Unique 4.02, 5.05 A) &rst ixpk= 1311, nxpk= 10, iat= -1, 655, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 775, 776, 777, &end # # 72 PRO HA 74 HIS HN 4.50 (# 1319:10 Unique 3.56, 4.03 A) &rst ixpk= 1319, nxpk= 10, iat=1151,1169, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 17 PRO HD- 74 HIS HN 5.50 (# 1320:10 Unique 4.76, 5.80 A) &rst ixpk= 1320, nxpk= 10, iat= -1,1169, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 261, 262, &end # # 69 LYS HB- 74 HIS HN 5.50 (# 1321:10 Unique 3.80, 5.36 A) &rst ixpk= 1321, nxpk= 10, iat= -1,1169, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1090,1091, &end # # 4 GLU HB+ 4 GLU HN 4.50 (# 1322:10 Unique 2.24, 3.21 A) &rst ixpk= 1322, nxpk= 10, iat= -1, 45, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 49, 50, &end # # 5 GLN HE2- 5 GLN HN 5.50 (# 1323:10 Unique 3.95, 5.05 A) &rst ixpk= 1323, nxpk= 10, iat= -1, 60, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 72, 73, &end # # 80 PHE HB+ 5 GLN HN 5.50 (# 1324:10 Unique 2.12, 3.74 A) &rst ixpk= 1324, nxpk= 10, iat= -1, 60, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1272,1273, &end # # 80 PHE HB- 5 GLN HN 5.50 (# 1325:10 Unique 2.12, 3.74 A) &rst ixpk= 1325, nxpk= 10, iat= -1, 60, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1272,1273, &end # # 79 THR MG2 5 GLN HN 5.50 (# 1326:10 Unique 3.95, 5.59 A) &rst ixpk= 1326, nxpk= 10, iat= -1, 60, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1=1260,1261,1262, &end # # 0 AMB 10-2:1327 0 AMB 10-1:1327 5.50 (# 1327:10 Double Ambig) &rst ixpk= 1327, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1288, 781, igr2=1298, 636, &end # # 49 PHE HD 0 AMB 10-1:1328 5.50 (# 1328:10 Single Ambig) &rst ixpk= 1328, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 789, 797, igr2=1298, 636, &end # # 81 ALA HA 82 LYS HN 2.80 (# 1329:10 Unique 2.19, 2.36 A) &rst ixpk= 1329, nxpk= 10, iat=1290,1298, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 82 LYS HA 82 LYS HN 3.50 (# 1330:10 Unique 2.93, 2.97 A) &rst ixpk= 1330, nxpk= 10, iat=1300,1298, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 42 PRO HD- 40 LEU HN 5.50 (# 1331:10 Unique 4.40, 6.14 A) &rst ixpk= 1331, nxpk= 10, iat= -1, 636, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 672, 673, &end # # 0 AMB 10-2:1332 82 LYS HN 4.50 (# 1332:10 Single Ambig) &rst ixpk= 1332, nxpk= 10, iat= -1,1298, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1=1311,1312,1311,1312, 178, 179,1333,1334,1333,1334, &end # # 0 AMB 10-2:1333 82 LYS HN 4.50 (# 1333:10 Single Ambig) &rst ixpk= 1333, nxpk= 10, iat= -1,1298, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 67, 68, 178, 179, &end # # 0 AMB 10-2:1335 40 LEU HN 2.80 (# 1335:10 Single Ambig) &rst ixpk= 1335, nxpk= 10, iat= -1, 636, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 640, 641, 616, 617, &end # # 66 GLN HN 68 PHE HN 5.50 (# 1343:10 Unique 4.56, 4.63 A) &rst ixpk= 1343, nxpk= 10, iat=1042,1066, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 67 GLY HA+ 68 PHE HN 3.50 (# 1346:10 Unique 3.26, 3.38 A) &rst ixpk= 1346, nxpk= 10, iat= -1,1066, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1061,1062, &end # # 0 AMB 10-2:1347 68 PHE HN 5.50 (# 1347:10 Single Ambig) &rst ixpk= 1347, nxpk= 10, iat= -1,1066, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1027,1028,1027,1028,1118,1119, &end # # 65 LEU HN 66 GLN HN 3.50 (# 1351:10 Unique 2.34, 2.39 A) &rst ixpk= 1351, nxpk= 10, iat=1023,1042, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 62 LYS HA 66 GLN HN 5.50 (# 1352:10 Unique 3.47, 3.74 A) &rst ixpk= 1352, nxpk= 10, iat= 978,1042, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 65 LEU MDX 66 GLN HN 5.50 (# 1353:10 Unique 5.30, 6.29 A) &rst ixpk= 1353, nxpk= 10, iat= -1,1042, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1032,1033,1034,1036,1037,1038, &end # # 59 ASN HN 56 LEU HN 5.50 (# 1354:10 Unique 4.53, 4.65 A) &rst ixpk= 1354, nxpk= 10, iat= 942, 895, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 60 ALA HN 56 LEU HN 7.00 (# 1355:10 Unique 5.89, 5.95 A) &rst ixpk= 1355, nxpk= 10, iat= 956, 895, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 57 GLN HB- 56 LEU HN 5.50 (# 1357:10 Unique 4.76, 5.51 A) &rst ixpk= 1357, nxpk= 10, iat= -1, 895, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 918, 919, &end # # 0 AMB 10-2:1358 38 VAL HN 4.50 (# 1358:10 Single Ambig) &rst ixpk= 1358, nxpk= 10, iat= -1, 596, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 339, 340, 339, 340, &end # # 38 VAL HB 38 VAL HN 4.50 (# 1359:10 Unique 2.59, 3.01 A) &rst ixpk= 1359, nxpk= 10, iat= 600, 596, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 37 GLU HB+ 38 VAL HN 3.50 (# 1360:10 Unique 2.40, 3.64 A) &rst ixpk= 1360, nxpk= 10, iat= -1, 596, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 585, 586, &end # # 50 VAL MGX 38 VAL HN 5.50 (# 1361:10 Unique 5.00, 6.45 A) &rst ixpk= 1361, nxpk= 10, iat= -1, 596, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 807, 808, 809, 811, 812, 813, &end # # 9 GLN HN 55 GLU HN 5.50 (# 1362:10 Unique 4.52, 4.67 A) &rst ixpk= 1362, nxpk= 10, iat= 119, 880, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 58 SER HN 55 GLU HN 5.50 (# 1363:10 Unique 4.84, 4.93 A) &rst ixpk= 1363, nxpk= 10, iat= 931, 880, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 54 THR HN 55 GLU HN 5.50 (# 1364:10 Unique 4.31, 4.33 A) &rst ixpk= 1364, nxpk= 10, iat= 866, 880, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 9 GLN HE2+ 55 GLU HN 5.50 (# 1365:10 Unique 5.62, 5.84 A) &rst ixpk= 1365, nxpk= 10, iat= -1, 880, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 131, 132, &end # # 57 GLN HN 55 GLU HN 5.50 (# 1366:10 Unique 4.18, 4.24 A) &rst ixpk= 1366, nxpk= 10, iat= 914, 880, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 7 PRO HB- 55 GLU HN 5.50 (# 1368:10 Unique 5.68, 6.23 A) &rst ixpk= 1368, nxpk= 10, iat= -1, 880, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 98, 99, &end # # 53 THR MG2 55 GLU HN 5.50 (# 1369:10 Unique 5.93, 6.94 A) &rst ixpk= 1369, nxpk= 10, iat= -1, 880, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 858, 859, 860, &end # # 56 LEU MDX 55 GLU HN 5.50 (# 1370:10 Unique 4.08, 5.96 A) &rst ixpk= 1370, nxpk= 10, iat= -1, 880, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 904, 905, 906, 908, 909, 910, &end # # 0 AMB 10-2:1371 79 THR HN 4.50 (# 1371:10 Single Ambig) &rst ixpk= 1371, nxpk= 10, iat= -1,1254, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1268,1288, &end # # 0 AMB 10-2:1373 79 THR HN 5.50 (# 1373:10 Single Ambig) &rst ixpk= 1373, nxpk= 10, iat= -1,1254, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69, igr1= 980, 981,1292,1293,1294, &end # # 0 AMB 10-2:1374 79 THR HN 5.50 (# 1374:10 Single Ambig) &rst ixpk= 1374, nxpk= 10, iat= -1,1254, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 983, 984, 983, 984, &end # # 19 GLU HA 18 GLU HN 5.50 (# 1378:10 Unique 5.25, 5.30 A) &rst ixpk= 1378, nxpk= 10, iat= 291, 274, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 17 PRO HD- 18 GLU HN 5.50 (# 1379:10 Unique 5.52, 5.63 A) &rst ixpk= 1379, nxpk= 10, iat= -1, 274, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 261, 262, &end # # 45 HIS HB+ 18 GLU HN 5.50 (# 1380:10 Unique 4.79, 5.83 A) &rst ixpk= 1380, nxpk= 10, iat= -1, 274, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 727, 728, &end # # 24 MET HB- 21 ASN HN 3.50 (# 1382:10 Unique 2.21, 3.16 A) &rst ixpk= 1382, nxpk= 10, iat= -1, 318, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 368, 369, &end # # 20 THR MG2 21 ASN HN 3.50 (# 1383:10 Unique 2.21, 2.83 A) &rst ixpk= 1383, nxpk= 10, iat= -1, 318, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 310, 311, 312, &end # # 32 PHE HD 32 PHE HN 3.50 (# 1384:10 Unique 3.02, 3.72 A) &rst ixpk= 1384, nxpk= 10, iat= -1, 498, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 506, 514, &end # # 35 PHE HB- 32 PHE HN 5.50 (# 1385:10 Unique 3.34, 3.77 A) &rst ixpk= 1385, nxpk= 10, iat= -1, 498, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 543, 544, &end # # 0 AMB 10-2:1386 32 PHE HN 5.50 (# 1386:10 Single Ambig) &rst ixpk= 1386, nxpk= 10, iat= -1, 498, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 471, 472, 522, 523, &end # # 31 GLN HB- 32 PHE HN 4.50 (# 1387:10 Unique 3.38, 3.92 A) &rst ixpk= 1387, nxpk= 10, iat= -1, 498, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 485, 486, &end # # 79 THR HN 80 PHE HN 5.50 (# 1388:10 Unique 4.33, 4.37 A) &rst ixpk= 1388, nxpk= 10, iat=1254,1268, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 12 PHE HN 80 PHE HN 5.50 (# 1389:10 Unique 4.76, 4.87 A) &rst ixpk= 1389, nxpk= 10, iat= 174,1268, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:1394 80 PHE HN 5.50 (# 1394:10 Single Ambig) &rst ixpk= 1394, nxpk= 10, iat= -1,1268, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 67, 68, 178, 179, &end # # 62 LYS HE+ 80 PHE HN 5.50 (# 1395:10 Unique 3.36, 5.02 A) &rst ixpk= 1395, nxpk= 10, iat= -1,1268, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 989, 990, &end # # 62 LYS HE- 80 PHE HN 4.50 (# 1396:10 Unique 3.36, 5.02 A) &rst ixpk= 1396, nxpk= 10, iat= -1,1268, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 989, 990, &end # # 5 GLN HB- 80 PHE HN 4.50 (# 1397:10 Unique 4.21, 5.32 A) &rst ixpk= 1397, nxpk= 10, iat= -1,1268, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 64, 65, &end # # 0 AMB 10-2:1398 80 PHE HN 7.00 (# 1398:10 Single Ambig) &rst ixpk= 1398, nxpk= 10, iat= -1,1268, r1= 1.30, r2= 1.80, r3= 9.15, r4= 9.65, igr1= 980, 981,1292,1293,1294, &end # # 58 SER HN 61 ALA HN 5.50 (# 1399:10 Unique 4.72, 4.76 A) &rst ixpk= 1399, nxpk= 10, iat= 931, 966, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:1400 61 ALA HN 5.50 (# 1400:10 Single Ambig) &rst ixpk= 1400, nxpk= 10, iat= -1, 966, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 951, 952,1023, 895, &end # # 0 AMB 10-2:1402 61 ALA HN 5.50 (# 1402:10 Single Ambig) &rst ixpk= 1402, nxpk= 10, iat= -1, 966, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1005,1006, 921, 922, 921, 922, &end # # 63 GLU HG- 61 ALA HN 5.50 (# 1403:10 Unique 5.05, 6.28 A) &rst ixpk= 1403, nxpk= 10, iat= -1, 966, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1005,1006, &end # # 0 AMB 10-2:1404 61 ALA HN 5.50 (# 1404:10 Single Ambig) &rst ixpk= 1404, nxpk= 10, iat= -1, 966, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 946, 947, 946, 947, &end # # 45 HIS HB- 45 HIS HN 5.50 (# 1411:10 Unique 2.30, 3.35 A) &rst ixpk= 1411, nxpk= 10, iat= -1, 723, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 727, 728, &end # # 45 HIS HB+ 45 HIS HN 5.50 (# 1412:10 Unique 2.30, 3.35 A) &rst ixpk= 1412, nxpk= 10, iat= -1, 723, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 727, 728, &end # # 44 ARG HB- 45 HIS HN 5.50 (# 1413:10 Unique 2.28, 3.47 A) &rst ixpk= 1413, nxpk= 10, iat= -1, 723, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 703, 704, &end # # 40 LEU HB- 45 HIS HN 5.50 (# 1414:10 Unique 4.09, 6.17 A) &rst ixpk= 1414, nxpk= 10, iat= -1, 723, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 640, 641, &end # # 44 ARG HN 45 HIS HN 5.50 (# 1415:10 Unique 1.90, 3.47 A) &rst ixpk= 1415, nxpk= 10, iat= 699, 723, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:1416 57 GLN HN 5.50 (# 1416:10 Single Ambig) &rst ixpk= 1416, nxpk= 10, iat= -1, 914, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 836, 837, 836, 837, &end # # 58 SER HA 57 GLN HN 5.50 (# 1417:10 Unique 5.19, 5.24 A) &rst ixpk= 1417, nxpk= 10, iat= 933, 914, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:1418 10 ILE HN 3.50 (# 1418:10 Single Ambig) &rst ixpk= 1418, nxpk= 10, iat= -1, 136, r1= 1.30, r2= 1.80, r3= 4.58, r4= 5.08, igr1= 146, 147, 149, 150, 151, &end # # 0 AMB 10-2:1419 22 GLU HN 5.50 (# 1419:10 Single Ambig) &rst ixpk= 1419, nxpk= 10, iat= -1, 332, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 349, 383, &end # # 20 THR HA 22 GLU HN 7.00 (# 1420:10 Unique 6.37, 6.43 A) &rst ixpk= 1420, nxpk= 10, iat= 306, 332, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 22 GLU HB- 22 GLU HN 3.50 (# 1421:10 Unique 2.17, 2.41 A) &rst ixpk= 1421, nxpk= 10, iat= -1, 332, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 336, 337, &end # # 25 LEU HG 22 GLU HN 7.00 (# 1422:10 Unique 5.42, 5.50 A) &rst ixpk= 1422, nxpk= 10, iat= 388, 332, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 59 ASN HD2+ 60 ALA HN 4.50 (# 1423:10 Unique 3.02, 4.22 A) &rst ixpk= 1423, nxpk= 10, iat= -1, 956, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 951, 952, &end # # 57 GLN HN 60 ALA HN 5.50 (# 1424:10 Unique 4.55, 4.61 A) &rst ixpk= 1424, nxpk= 10, iat= 914, 956, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 59 ASN HD2- 60 ALA HN 4.50 (# 1425:10 Unique 3.02, 4.22 A) &rst ixpk= 1425, nxpk= 10, iat= -1, 956, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 951, 952, &end # # 61 ALA HN 60 ALA HN 3.50 (# 1426:10 Unique 2.74, 2.77 A) &rst ixpk= 1426, nxpk= 10, iat= 966, 956, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 58 SER HA 60 ALA HN 5.50 (# 1427:10 Unique 4.47, 4.57 A) &rst ixpk= 1427, nxpk= 10, iat= 933, 956, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 61 ALA HA 60 ALA HN 5.50 (# 1428:10 Unique 5.38, 5.41 A) &rst ixpk= 1428, nxpk= 10, iat= 968, 956, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:1429 60 ALA HN 5.50 (# 1429:10 Single Ambig) &rst ixpk= 1429, nxpk= 10, iat= -1, 956, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1005,1006, 921, 922, 921, 922, &end # # 63 GLU HG- 60 ALA HN 5.50 (# 1430:10 Unique 4.81, 5.53 A) &rst ixpk= 1430, nxpk= 10, iat= -1, 956, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1005,1006, &end # # 0 AMB 10-2:1431 60 ALA HN 5.50 (# 1431:10 Single Ambig) &rst ixpk= 1431, nxpk= 10, iat= -1, 956, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 980, 981,1002,1003, &end # # 0 AMB 10-2:1432 60 ALA HN 4.50 (# 1432:10 Single Ambig) &rst ixpk= 1432, nxpk= 10, iat= -1, 956, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 899, 900, 902, &end # # 0 AMB 10-2:1433 60 ALA HN 4.50 (# 1433:10 Single Ambig) &rst ixpk= 1433, nxpk= 10, iat= -1, 956, r1= 1.30, r2= 1.80, r3= 5.88, r4= 6.38, igr1= 970, 971, 972, 986, 987, &end # # 39 ARG HN 50 VAL HN 5.50 (# 1434:10 Unique 4.78, 4.84 A) &rst ixpk= 1434, nxpk= 10, iat= 612, 801, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 81 ALA MB 50 VAL HN 5.50 (# 1437:10 Unique 4.54, 5.76 A) &rst ixpk= 1437, nxpk= 10, iat= -1, 801, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1=1292,1293,1294, &end # # 22 GLU HN 24 MET HN 5.50 (# 1438:10 Unique 4.23, 4.30 A) &rst ixpk= 1438, nxpk= 10, iat= 332, 364, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 27 MET HN 24 MET HN 5.50 (# 1439:10 Unique 4.62, 4.71 A) &rst ixpk= 1439, nxpk= 10, iat= 411, 364, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:1440 24 MET HN 7.00 (# 1440:10 Single Ambig) &rst ixpk= 1440, nxpk= 10, iat= -1, 364, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr1= 375, 376, 377, 358, 359, 360, &end # # 21 ASN HB- 24 MET HN 5.50 (# 1441:10 Unique 2.81, 3.98 A) &rst ixpk= 1441, nxpk= 10, iat= -1, 364, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 322, 323, &end # # 25 LEU MDY 24 MET HN 5.50 (# 1442:10 Unique 5.07, 6.54 A) &rst ixpk= 1442, nxpk= 10, iat= -1, 364, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 390, 391, 392, 394, 395, 396, &end # # 23 MET HB+ 24 MET HN 2.80 (# 1443:10 Unique 2.77, 3.38 A) &rst ixpk= 1443, nxpk= 10, iat= -1, 364, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 351, 352, &end # # 25 LEU HB- 24 MET HN 5.50 (# 1444:10 Unique 4.68, 5.51 A) &rst ixpk= 1444, nxpk= 10, iat= -1, 364, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 385, 386, &end # # 20 THR MG2 24 MET HN 5.50 (# 1445:10 Unique 4.62, 5.27 A) &rst ixpk= 1445, nxpk= 10, iat= -1, 364, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 310, 311, 312, &end # # 0 AMB 10-2:1446 24 MET HN 5.50 (# 1446:10 Single Ambig) &rst ixpk= 1446, nxpk= 10, iat= -1, 364, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1= 602, 603, 604, 606, 607, 608, 432, 433, &end # # 25 LEU MDX 24 MET HN 5.50 (# 1447:10 Unique 5.07, 6.54 A) &rst ixpk= 1447, nxpk= 10, iat= -1, 364, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 390, 391, 392, 394, 395, 396, &end # # 25 LEU HG 24 MET HN 5.50 (# 1448:10 Unique 4.40, 4.51 A) &rst ixpk= 1448, nxpk= 10, iat= 388, 364, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 78 ILE HN 67 GLY HN 5.50 (# 1449:10 Unique 4.44, 4.70 A) &rst ixpk= 1449, nxpk= 10, iat=1235,1059, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 66 GLN HE2+ 67 GLY HN 5.50 (# 1450:10 Unique 4.99, 5.97 A) &rst ixpk= 1450, nxpk= 10, iat= -1,1059, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1054,1055, &end # # 0 AMB 10-2:1451 67 GLY HN 5.50 (# 1451:10 Single Ambig) &rst ixpk= 1451, nxpk= 10, iat= -1,1059, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1=1054,1055,1086, &end # # 66 GLN HN 67 GLY HN 5.50 (# 1452:10 Unique 4.53, 4.57 A) &rst ixpk= 1452, nxpk= 10, iat=1042,1059, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 76 MET HB+ 67 GLY HN 5.50 (# 1455:10 Unique 3.37, 4.29 A) &rst ixpk= 1455, nxpk= 10, iat= -1,1059, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1200,1201, &end # # 78 ILE HG1+ 67 GLY HN 5.50 (# 1456:10 Unique 3.66, 4.95 A) &rst ixpk= 1456, nxpk= 10, iat= -1,1059, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1245,1246, &end # # 78 ILE MG2 67 GLY HN 7.00 (# 1457:10 Unique 6.81, 7.69 A) &rst ixpk= 1457, nxpk= 10, iat= -1,1059, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr1=1241,1242,1243, &end # # 65 LEU HN 64 ALA HN 3.50 (# 1458:10 Unique 2.67, 2.70 A) &rst ixpk= 1458, nxpk= 10, iat=1023,1013, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 65 LEU HA 64 ALA HN 5.50 (# 1462:10 Unique 5.31, 5.33 A) &rst ixpk= 1462, nxpk= 10, iat=1025,1013, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 60 ALA HA 64 ALA HN 5.50 (# 1463:10 Unique 3.96, 4.09 A) &rst ixpk= 1463, nxpk= 10, iat= 958,1013, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 64 ALA MB 64 ALA HN 2.80 (# 1464:10 Unique 2.38, 2.82 A) &rst ixpk= 1464, nxpk= 10, iat= -1,1013, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1=1017,1018,1019, &end # # 65 LEU HG 64 ALA HN 5.50 (# 1465:10 Unique 4.52, 4.53 A) &rst ixpk= 1465, nxpk= 10, iat=1030,1013, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:1466 64 ALA HN 4.50 (# 1466:10 Single Ambig) &rst ixpk= 1466, nxpk= 10, iat= -1,1013, r1= 1.30, r2= 1.80, r3= 5.88, r4= 6.38, igr1= 986, 987, 970, 971, 972, &end # # 65 LEU MDY 64 ALA HN 5.50 (# 1467:10 Unique 5.86, 6.69 A) &rst ixpk= 1467, nxpk= 10, iat= -1,1013, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1032,1033,1034,1036,1037,1038, &end # # 0 AMB 10-2:1468 0 AMB 10-1:1468 5.50 (# 1468:10 Double Ambig) &rst ixpk= 1468, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 789, 797, 510, igr2= 771, 976, &end # # 42 PRO HB+ 44 ARG HN 7.00 (# 1470:10 Unique 4.66, 5.87 A) &rst ixpk= 1470, nxpk= 10, iat= -1, 699, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 678, 679, &end # # 24 MET HN 27 MET HN 5.50 (# 1472:10 Unique 4.62, 4.71 A) &rst ixpk= 1472, nxpk= 10, iat= 364, 411, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 30 ASN HN 27 MET HN 5.50 (# 1473:10 Unique 4.64, 4.71 A) &rst ixpk= 1473, nxpk= 10, iat= 467, 411, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 28 LEU MDX 27 MET HN 5.50 (# 1476:10 Unique 5.97, 6.95 A) &rst ixpk= 1476, nxpk= 10, iat= -1, 411, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 437, 438, 439, 441, 442, 443, &end # # 29 PHE HN 26 SER HN 5.50 (# 1477:10 Unique 4.84, 4.88 A) &rst ixpk= 1477, nxpk= 10, iat= 447, 400, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 29 PHE HD 26 SER HN 5.50 (# 1478:10 Unique 4.57, 6.98 A) &rst ixpk= 1478, nxpk= 10, iat= -1, 400, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 455, 463, &end # # 0 AMB 10-2:1479 26 SER HN 7.00 (# 1479:10 Single Ambig) &rst ixpk= 1479, nxpk= 10, iat= -1, 400, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr1= 549, 553, 318, &end # # 0 AMB 10-2:1480 26 SER HN 5.50 (# 1480:10 Single Ambig) &rst ixpk= 1480, nxpk= 10, iat= -1, 400, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 354, 355, 371, 372, 471, 472, &end # # 0 AMB 10-2:1481 26 SER HN 4.50 (# 1481:10 Single Ambig) &rst ixpk= 1481, nxpk= 10, iat= -1, 400, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 415, 416, 415, 416, 351, 352, 336, 337, &end # # 10 ILE HN 8 ASN HN 5.50 (# 1482:10 Unique 4.20, 4.34 A) &rst ixpk= 1482, nxpk= 10, iat= 136, 105, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 19 GLU HN 20 THR HN 3.50 (# 1483:10 Unique 2.67, 2.79 A) &rst ixpk= 1483, nxpk= 10, iat= 289, 304, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 21 ASN HA 20 THR HN 5.50 (# 1484:10 Unique 5.52, 5.54 A) &rst ixpk= 1484, nxpk= 10, iat= 320, 304, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 16 LEU HA 20 THR HN 7.00 (# 1486:10 Unique 5.98, 6.13 A) &rst ixpk= 1486, nxpk= 10, iat= 243, 304, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 20 THR MG2 20 THR HN 4.50 (# 1488:10 Unique 4.40, 4.56 A) &rst ixpk= 1488, nxpk= 10, iat= -1, 304, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 310, 311, 312, &end # # 0 AMB 10-2:1489 20 THR HN 5.50 (# 1489:10 Single Ambig) &rst ixpk= 1489, nxpk= 10, iat= -1, 304, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 250, 251, 252, 254, 255, 256, 645, 646, 647, 649, 650, 651, &end # # 61 ALA HN 58 SER HN 5.50 (# 1491:10 Unique 4.72, 4.76 A) &rst ixpk= 1491, nxpk= 10, iat= 966, 931, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 54 THR HB 58 SER HN 5.50 (# 1492:10 Unique 4.82, 5.02 A) &rst ixpk= 1492, nxpk= 10, iat= 870, 931, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 59 ASN HA 58 SER HN 5.50 (# 1493:10 Unique 5.28, 5.35 A) &rst ixpk= 1493, nxpk= 10, iat= 944, 931, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 54 THR MG2 58 SER HN 7.00 (# 1494:10 Unique 6.84, 7.09 A) &rst ixpk= 1494, nxpk= 10, iat= -1, 931, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr1= 872, 873, 874, &end # # 61 ALA MB 58 SER HN 5.50 (# 1495:10 Unique 5.13, 5.86 A) &rst ixpk= 1495, nxpk= 10, iat= -1, 931, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 970, 971, 972, &end # # 26 SER HA 28 LEU HN 4.50 (# 1497:10 Unique 4.33, 4.47 A) &rst ixpk= 1497, nxpk= 10, iat= 402, 428, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:1498 28 LEU HN 3.50 (# 1498:10 Single Ambig) &rst ixpk= 1498, nxpk= 10, iat= -1, 428, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 415, 416, 415, 416, &end # # 35 PHE HB+ 30 ASN HN 5.50 (# 1500:10 Unique 4.79, 5.29 A) &rst ixpk= 1500, nxpk= 10, iat= -1, 467, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 543, 544, &end # # 38 VAL MGX 30 ASN HN 5.50 (# 1501:10 Unique 5.91, 7.79 A) &rst ixpk= 1501, nxpk= 10, iat= -1, 467, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 602, 603, 604, 606, 607, 608, &end # # 0 AMB 10-2:1504 30 ASN HN 5.50 (# 1504:10 Single Ambig) &rst ixpk= 1504, nxpk= 10, iat= -1, 467, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1=1032,1033,1034,1036,1037,1038, 437, 438, 439, 441, 442, 443, &end # # 0 AMB 10-2:1505 3 THR HN 5.50 (# 1505:10 Single Ambig) &rst ixpk= 1505, nxpk= 10, iat= -1, 31, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 45, 14, &end # # 2 GLN HB+ 3 THR HN 5.50 (# 1508:10 Unique 2.28, 3.23 A) &rst ixpk= 1508, nxpk= 10, iat= -1, 31, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 18, 19, &end # # 0 AMB 10-2:1509 16 LEU HN 5.50 (# 1509:10 Single Ambig) &rst ixpk= 1509, nxpk= 10, iat= -1, 241, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 752, 236, 237, &end # # 47 ILE HA 16 LEU HN 5.50 (# 1510:10 Unique 3.78, 3.85 A) &rst ixpk= 1510, nxpk= 10, iat= 754, 241, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 15 ASN HB+ 16 LEU HN 5.50 (# 1511:10 Unique 4.22, 4.48 A) &rst ixpk= 1511, nxpk= 10, iat= -1, 241, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 231, 232, &end # # 17 PRO HD+ 16 LEU HN 5.50 (# 1512:10 Unique 4.95, 5.07 A) &rst ixpk= 1512, nxpk= 10, iat= -1, 241, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 261, 262, &end # # 14 THR HN 15 ASN HN 5.50 (# 1513:10 Unique 4.38, 4.40 A) &rst ixpk= 1513, nxpk= 10, iat= 213, 227, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 47 ILE HA 15 ASN HN 5.50 (# 1514:10 Unique 4.09, 4.18 A) &rst ixpk= 1514, nxpk= 10, iat= 754, 227, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 15 ASN HB+ 15 ASN HN 4.50 (# 1515:10 Unique 3.01, 3.36 A) &rst ixpk= 1515, nxpk= 10, iat= -1, 227, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 231, 232, &end # # 0 AMB 10-2:1516 0 AMB 10-1:1516 4.50 (# 1516:10 Double Ambig) &rst ixpk= 1516, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 198, 199, 198, 199, igr2= 781, 227, &end # # 26 SER HA 25 LEU HN 5.50 (# 1518:10 Unique 5.22, 5.24 A) &rst ixpk= 1518, nxpk= 10, iat= 402, 381, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 58 SER HN 53 THR HN 5.50 (# 1519:10 Unique 5.50, 5.52 A) &rst ixpk= 1519, nxpk= 10, iat= 931, 852, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 35 PHE HN 53 THR HN 5.50 (# 1520:10 Unique 4.85, 4.89 A) &rst ixpk= 1520, nxpk= 10, iat= 539, 852, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:1521 53 THR HN 5.50 (# 1521:10 Single Ambig) &rst ixpk= 1521, nxpk= 10, iat= -1, 852, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 572, 573, 572, 573, &end # # 57 GLN HB- 53 THR HN 5.50 (# 1522:10 Unique 3.78, 4.50 A) &rst ixpk= 1522, nxpk= 10, iat= -1, 852, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 918, 919, &end # # 36 LYS HG- 53 THR HN 4.50 (# 1523:10 Unique 2.51, 3.81 A) &rst ixpk= 1523, nxpk= 10, iat= -1, 852, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 566, 567, &end # # 36 LYS HD+ 53 THR HN 5.50 (# 1524:10 Unique 3.32, 4.10 A) &rst ixpk= 1524, nxpk= 10, iat= -1, 852, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 569, 570, &end # # 18 GLU HA 19 GLU HN 3.50 (# 1526:10 Unique 3.37, 3.47 A) &rst ixpk= 1526, nxpk= 10, iat= 276, 289, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 45 HIS HB+ 19 GLU HN 5.50 (# 1527:10 Unique 4.99, 5.78 A) &rst ixpk= 1527, nxpk= 10, iat= -1, 289, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 727, 728, &end # # 19 GLU HB+ 19 GLU HN 2.80 (# 1528:10 Unique 2.40, 3.00 A) &rst ixpk= 1528, nxpk= 10, iat= -1, 289, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 293, 294, &end # # 62 LYS HA 65 LEU HN 5.50 (# 1529:10 Unique 3.38, 3.51 A) &rst ixpk= 1529, nxpk= 10, iat= 978,1023, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 61 ALA HA 65 LEU HN 5.50 (# 1530:10 Unique 3.96, 4.02 A) &rst ixpk= 1530, nxpk= 10, iat= 968,1023, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 66 GLN HB+ 65 LEU HN 5.50 (# 1531:10 Unique 4.35, 5.11 A) &rst ixpk= 1531, nxpk= 10, iat= -1,1023, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1046,1047, &end # # 0 AMB 10-2:1532 65 LEU HN 5.50 (# 1532:10 Single Ambig) &rst ixpk= 1532, nxpk= 10, iat= -1,1023, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1049,1050,1002,1003, &end # # 0 AMB 10-2:1533 65 LEU HN 5.50 (# 1533:10 Single Ambig) &rst ixpk= 1533, nxpk= 10, iat= -1,1023, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1002,1003, 980, 981, &end # # 63 GLU HB- 63 GLU HN 3.50 (# 1537:10 Unique 2.19, 3.03 A) &rst ixpk= 1537, nxpk= 10, iat= -1, 998, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1002,1003, &end # # 32 PHE HA 31 GLN HN 5.50 (# 1538:10 Unique 5.34, 5.38 A) &rst ixpk= 1538, nxpk= 10, iat= 500, 481, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 32 PHE HB+ 31 GLN HN 5.50 (# 1539:10 Unique 5.10, 5.75 A) &rst ixpk= 1539, nxpk= 10, iat= -1, 481, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 502, 503, &end # # 35 PHE HB- 31 GLN HN 5.50 (# 1540:10 Unique 5.30, 5.61 A) &rst ixpk= 1540, nxpk= 10, iat= -1, 481, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 543, 544, &end # # 42 PRO HD+ 43 ASN HN 5.50 (# 1543:10 Unique 3.71, 4.68 A) &rst ixpk= 1543, nxpk= 10, iat= -1, 685, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 672, 673, &end # # 42 PRO HD- 43 ASN HN 5.50 (# 1544:10 Unique 3.71, 4.68 A) &rst ixpk= 1544, nxpk= 10, iat= -1, 685, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 672, 673, &end # # 0 AMB 10-2:1545 43 ASN HN 5.50 (# 1545:10 Single Ambig) &rst ixpk= 1545, nxpk= 10, iat= -1, 685, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 706, 707, 706, 707, &end # # 0 AMB 10-2:1547 0 AMB 10-1:1547 5.50 (# 1547:10 Double Ambig) &rst ixpk= 1547, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.73, r4= 9.23, igr1= 703, 704, 678, 679, igr2= 694, 695, 694, 695, &end # # 3 THR HB 5 GLN HE2+ 5.50 (# 1548:10 Unique 2.22, 4.73 A) &rst ixpk= 1548, nxpk= 10, iat= 35, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 72, 73, &end # # 43 ASN HA 43 ASN HD2- 5.50 (# 1549:10 Unique 2.48, 4.51 A) &rst ixpk= 1549, nxpk= 10, iat= 687, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 694, 695, &end # # 3 THR HB 5 GLN HE2- 5.50 (# 1550:10 Unique 2.22, 4.73 A) &rst ixpk= 1550, nxpk= 10, iat= 35, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 72, 73, &end # # 4 GLU HA 5 GLN HE2- 5.50 (# 1551:10 Unique 4.26, 5.62 A) &rst ixpk= 1551, nxpk= 10, iat= 47, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 72, 73, &end # # 3 THR MG2 5 GLN HE2- 5.50 (# 1552:10 Unique 2.82, 5.46 A) &rst ixpk= 1552, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 37, 38, 39, igr2= 72, 73, &end # # 30 ASN HB+ 29 PHE HN 5.50 (# 1554:10 Unique 4.62, 5.05 A) &rst ixpk= 1554, nxpk= 10, iat= -1, 447, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 471, 472, &end # # 38 VAL MGX 29 PHE HN 5.50 (# 1555:10 Unique 4.67, 6.51 A) &rst ixpk= 1555, nxpk= 10, iat= -1, 447, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 602, 603, 604, 606, 607, 608, &end # # 25 LEU MDX 29 PHE HN 4.50 (# 1556:10 Unique 5.16, 6.59 A) &rst ixpk= 1556, nxpk= 10, iat= -1, 447, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 390, 391, 392, 394, 395, 396, &end # # 50 VAL MGY 29 PHE HN 5.50 (# 1557:10 Unique 5.52, 6.62 A) &rst ixpk= 1557, nxpk= 10, iat= -1, 447, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 807, 808, 809, 811, 812, 813, &end # # 28 LEU MDY 29 PHE HN 4.50 (# 1558:10 Unique 4.74, 5.60 A) &rst ixpk= 1558, nxpk= 10, iat= -1, 447, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 437, 438, 439, 441, 442, 443, &end # # 65 LEU MDX 29 PHE HN 5.50 (# 1559:10 Unique 4.35, 5.97 A) &rst ixpk= 1559, nxpk= 10, iat= -1, 447, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1032,1033,1034,1036,1037,1038, &end # # 3 THR HB 5 GLN HE2+ 5.50 (# 1560:10 Unique 2.22, 4.73 A) &rst ixpk= 1560, nxpk= 10, iat= 35, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 72, 73, &end # # 0 AMB 10-2:1561 0 AMB 10-1:1561 5.50 (# 1561:10 Double Ambig) &rst ixpk= 1561, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.73, r4= 9.23, igr1= 78, 79, 672, 673, igr2= 72, 73, 694, 695, &end # # 3 THR MG2 5 GLN HE2+ 5.50 (# 1563:10 Unique 2.82, 5.46 A) &rst ixpk= 1563, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 37, 38, 39, igr2= 72, 73, &end # # 16 LEU HN 46 ASP HN 5.50 (# 1564:10 Unique 4.85, 5.50 A) &rst ixpk= 1564, nxpk= 10, iat= 241, 740, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 44 ARG HN 46 ASP HN 5.50 (# 1565:10 Unique 4.66, 5.16 A) &rst ixpk= 1565, nxpk= 10, iat= 699, 740, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 47 ILE HA 46 ASP HN 5.50 (# 1566:10 Unique 4.10, 5.09 A) &rst ixpk= 1566, nxpk= 10, iat= 754, 740, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:1567 46 ASP HN 7.00 (# 1567:10 Single Ambig) &rst ixpk= 1567, nxpk= 10, iat= -1, 740, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr1= 773, 243, 229, &end # # 16 LEU HG 46 ASP HN 7.00 (# 1568:10 Unique 4.43, 5.82 A) &rst ixpk= 1568, nxpk= 10, iat= 248, 740, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 0 AMB 10-2:1570 8 ASN HD2- 4.50 (# 1570:10 Single Ambig) &rst ixpk= 1570, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1=1330,1331,1330,1331, igr2= 114, 115, &end # # 79 THR HN 2 GLN HE2+ 5.50 (# 1571:10 Unique 3.99, 4.72 A) &rst ixpk= 1571, nxpk= 10, iat=1254, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 26, 27, &end # # 40 LEU MDY 21 ASN HD2+ 5.50 (# 1572:10 Unique 4.32, 7.36 A) &rst ixpk= 1572, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 645, 646, 647, 649, 650, 651, igr2= 327, 328, &end # # 14 THR MG2 2 GLN HE2+ 5.50 (# 1573:10 Unique 2.07, 4.92 A) &rst ixpk= 1573, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 219, 220, 221, igr2= 26, 27, &end # # 10 ILE MD1 8 ASN HD2+ 5.50 (# 1574:10 Unique 2.92, 5.14 A) &rst ixpk= 1574, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 149, 150, 151, igr2= 114, 115, &end # # 10 ILE MG2 8 ASN HD2+ 5.50 (# 1575:10 Unique 3.91, 5.08 A) &rst ixpk= 1575, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 142, 143, 144, igr2= 114, 115, &end # # 0 AMB 10-2:1576 0 AMB 10-1:1576 4.50 (# 1576:10 Double Ambig) &rst ixpk= 1576, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 140,1324,1325,1324,1325, igr2= 114, 115, 114, 115, 114, 115, &end # # 10 ILE HN 8 ASN HD2+ 5.50 (# 1578:10 Unique 2.57, 3.19 A) &rst ixpk= 1578, nxpk= 10, iat= 136, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 114, 115, &end # # 83 LYS HN 8 ASN HD2+ 5.50 (# 1579:10 Unique 2.67, 3.60 A) &rst ixpk= 1579, nxpk= 10, iat=1320, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 114, 115, &end # # 81 ALA HN 8 ASN HD2+ 5.50 (# 1580:10 Unique 2.11, 3.37 A) &rst ixpk= 1580, nxpk= 10, iat=1288, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 114, 115, &end # # 0 AMB 10-2:1581 0 AMB 10-1:1581 5.50 (# 1581:10 Double Ambig) &rst ixpk= 1581, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1= 119, 174, igr2= 114, 115, 114, 115, &end # # 64 ALA MB 31 GLN HE2- 5.50 (# 1583:10 Unique 5.22, 6.46 A) &rst ixpk= 1583, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1017,1018,1019, igr2= 493, 494, &end # # 28 LEU HB+ 31 GLN HE2- 5.50 (# 1584:10 Unique 3.34, 4.53 A) &rst ixpk= 1584, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 432, 433, igr2= 493, 494, &end # # 28 LEU HB+ 31 GLN HE2+ 5.50 (# 1585:10 Unique 3.34, 4.53 A) &rst ixpk= 1585, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 432, 433, igr2= 493, 494, &end # # 54 THR HN 9 GLN HE2- 5.50 (# 1586:10 Unique 4.54, 5.02 A) &rst ixpk= 1586, nxpk= 10, iat= 866, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 131, 132, &end # # 10 ILE HB 9 GLN HE2- 7.00 (# 1587:10 Unique 7.18, 7.91 A) &rst ixpk= 1587, nxpk= 10, iat= 140, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr2= 131, 132, &end # # 0 AMB 10-2:1589 9 GLN HE2- 5.50 (# 1589:10 Single Ambig) &rst ixpk= 1589, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.54, r4= 9.04, igr1= 569, 570, 566, 567, 872, 873, 874, igr2= 131, 132, &end # # 67 GLY HN 66 GLN HE2+ 5.50 (# 1590:10 Unique 4.99, 5.97 A) &rst ixpk= 1590, nxpk= 10, iat=1059, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1054,1055, &end # # 67 GLY HN 66 GLN HE2- 5.50 (# 1591:10 Unique 4.99, 5.97 A) &rst ixpk= 1591, nxpk= 10, iat=1059, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1054,1055, &end # # 66 GLN HA 66 GLN HE2+ 5.50 (# 1592:10 Unique 4.35, 4.79 A) &rst ixpk= 1592, nxpk= 10, iat=1044, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1054,1055, &end # # 0 AMB 10-2:1593 0 AMB 10-1:1593 5.50 (# 1593:10 Double Ambig) &rst ixpk= 1593, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1=1188,1088, igr2= 236, 237, 236, 237, &end # # 74 HIS HB+ 15 ASN HD2+ 5.50 (# 1594:10 Unique 3.93, 4.95 A) &rst ixpk= 1594, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1173,1174, igr2= 236, 237, &end # # 74 HIS HB- 15 ASN HD2+ 5.50 (# 1595:10 Unique 3.93, 4.95 A) &rst ixpk= 1595, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1173,1174, igr2= 236, 237, &end # # 77 LYS HE+ 15 ASN HD2+ 5.50 (# 1596:10 Unique 3.57, 6.03 A) &rst ixpk= 1596, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1226,1227, igr2= 236, 237, &end # # 0 AMB 10-2:1597 0 AMB 10-1:1597 5.50 (# 1597:10 Double Ambig) &rst ixpk= 1597, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.73, r4= 9.23, igr1=1220,1221,1220,1221, igr2= 236, 237, 236, 237, &end # # 0 AMB 10-2:1599 15 ASN HD2- 5.50 (# 1599:10 Single Ambig) &rst ixpk= 1599, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1188,1088, igr2= 236, 237, &end # # 0 AMB 10-2:1600 15 ASN HD2- 5.50 (# 1600:10 Single Ambig) &rst ixpk= 1600, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1=1217,1218,1226,1227, igr2= 236, 237, &end # # 51 GLU HG+ 37 GLU HN 5.50 (# 1601:10 Unique 3.96, 4.80 A) &rst ixpk= 1601, nxpk= 10, iat= -1, 581, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 824, 825, &end # # 37 GLU HB+ 37 GLU HN 4.50 (# 1602:10 Unique 2.80, 3.17 A) &rst ixpk= 1602, nxpk= 10, iat= -1, 581, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 585, 586, &end # # 0 AMB 10-2:1603 37 GLU HN 4.50 (# 1603:10 Single Ambig) &rst ixpk= 1603, nxpk= 10, iat= -1, 581, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 566, 567, 569, 570, &end # # 50 VAL MGY 37 GLU HN 5.50 (# 1604:10 Unique 3.89, 5.72 A) &rst ixpk= 1604, nxpk= 10, iat= -1, 581, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 807, 808, 809, 811, 812, 813, &end # # 41 VAL HB 47 ILE HN 5.50 (# 1606:10 Unique 3.86, 4.52 A) &rst ixpk= 1606, nxpk= 10, iat= 659, 752, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 47 ILE MG2 47 ILE HN 2.80 (# 1607:10 Unique 2.94, 3.72 A) &rst ixpk= 1607, nxpk= 10, iat= -1, 752, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 758, 759, 760, &end # # 14 THR MG2 47 ILE HN 5.50 (# 1608:10 Unique 5.58, 6.84 A) &rst ixpk= 1608, nxpk= 10, iat= -1, 752, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 219, 220, 221, &end # # 16 LEU HG 47 ILE HN 4.50 (# 1609:10 Unique 4.43, 4.51 A) &rst ixpk= 1609, nxpk= 10, iat= 248, 752, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 54 THR HN 57 GLN HE2- 5.50 (# 1610:10 Unique 3.13, 4.21 A) &rst ixpk= 1610, nxpk= 10, iat= 866, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 926, 927, &end # # 0 AMB 10-2:1611 44 ARG HE 5.50 (# 1611:10 Single Ambig) &rst ixpk= 1611, nxpk= 10, iat= -1, 712, 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 # # 70 ILE HN 71 THR HN 3.50 (# 1612:10 Unique 2.33, 2.40 A) &rst ixpk= 1612, nxpk= 10, iat=1108,1127, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 72 PRO HA 71 THR HN 5.50 (# 1614:10 Unique 4.70, 4.80 A) &rst ixpk= 1614, nxpk= 10, iat=1151,1127, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 17 PRO HD- 71 THR HN 5.50 (# 1615:10 Unique 3.93, 4.66 A) &rst ixpk= 1615, nxpk= 10, iat= -1,1127, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 261, 262, &end # # 69 LYS HD+ 71 THR HN 5.50 (# 1616:10 Unique 4.16, 4.78 A) &rst ixpk= 1616, nxpk= 10, iat= -1,1127, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1096,1097, &end # # 70 ILE MG2 71 THR HN 3.50 (# 1617:10 Unique 3.68, 4.39 A) &rst ixpk= 1617, nxpk= 10, iat= -1,1127, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1114,1115,1116, &end # # 55 GLU HN 54 THR HN 5.50 (# 1618:10 Unique 4.31, 4.33 A) &rst ixpk= 1618, nxpk= 10, iat= 880, 866, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 52 PHE HN 54 THR HN 5.50 (# 1619:10 Unique 5.25, 5.33 A) &rst ixpk= 1619, nxpk= 10, iat= 832, 866, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 30 ASN HN 31 GLN HE2- 5.50 (# 1622:10 Unique 4.99, 5.96 A) &rst ixpk= 1622, nxpk= 10, iat= 467, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 493, 494, &end # # 79 THR HN 2 GLN HE2- 5.50 (# 1623:10 Unique 3.99, 4.72 A) &rst ixpk= 1623, nxpk= 10, iat=1254, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 26, 27, &end # # 26 SER HB+ 27 MET HN 4.50 (# 1625:10 Unique 2.52, 3.21 A) &rst ixpk= 1625, nxpk= 10, iat= -1, 411, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 404, 405, &end # # 31 GLN HB+ 30 ASN HN 5.50 (# 1626:10 Unique 5.03, 5.79 A) &rst ixpk= 1626, nxpk= 10, iat= -1, 467, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 485, 486, &end # # 55 GLU HG- 59 ASN HN 7.00 (# 1628:10 Unique 6.38, 6.75 A) &rst ixpk= 1628, nxpk= 10, iat= -1, 942, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 887, 888, &end # # 62 LYS HB- 63 GLU HN 4.50 (# 1629:10 Unique 2.53, 3.34 A) &rst ixpk= 1629, nxpk= 10, iat= -1, 998, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 980, 981, &end # # 0 AMB 10-2:1630 0 AMB 10-1:1630 3.50 (# 1630:10 Double Ambig) &rst ixpk= 1630, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06, igr1= 918, 919, 525, 526, igr2= 926, 927, 926, 927, &end # # 0 AMB 10-2:1631 57 GLN HE2- 3.50 (# 1631:10 Single Ambig) &rst ixpk= 1631, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 918, 919, 525, 526, igr2= 926, 927, &end # # 5 GLN HN 5 GLN HE2- 5.50 (# 1632:10 Unique 3.95, 5.05 A) &rst ixpk= 1632, nxpk= 10, iat= 60, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 72, 73, &end # # 65 LEU MDX 31 GLN HE2- 5.50 (# 1633:10 Unique 2.19, 3.97 A) &rst ixpk= 1633, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1=1032,1033,1034,1036,1037,1038, igr2= 493, 494, &end # # 8 ASN HN 81 ALA HN 5.50 (# 1635:10 Unique 4.97, 5.32 A) &rst ixpk= 1635, nxpk= 10, iat= 105,1288, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 55 GLU HG+ 55 GLU HN 3.50 (# 1636:10 Unique 1.90, 2.85 A) &rst ixpk= 1636, nxpk= 10, iat= -1, 880, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 887, 888, &end # # 66 GLN HG- 66 GLN HN 4.50 (# 1637:10 Unique 2.78, 3.61 A) &rst ixpk= 1637, nxpk= 10, iat= -1,1042, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1049,1050, &end # # 55 GLU HG- 56 LEU HN 5.50 (# 1638:10 Unique 4.09, 4.81 A) &rst ixpk= 1638, nxpk= 10, iat= -1, 895, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 887, 888, &end # # 0 AMB 10-2:1640 11 LEU HN 3.50 (# 1640:10 Single Ambig) &rst ixpk= 1640, nxpk= 10, iat= -1, 155, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 157, 819, &end # # 55 GLU HA 9 GLN HN 3.50 (# 1641:10 Unique 3.44, 3.50 A) &rst ixpk= 1641, nxpk= 10, iat= 882, 119, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 62 LYS HB- 62 LYS HN 3.50 (# 1642:10 Unique 2.15, 2.48 A) &rst ixpk= 1642, nxpk= 10, iat= -1, 976, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 980, 981, &end # # 0 AMB 10-2:1643 0 AMB 10-1:1643 4.50 (# 1643:10 Double Ambig) &rst ixpk= 1643, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1= 351, 352, 336, 337, igr2= 327, 328, 327, 328, &end # # 0 AMB 10-2:1644 21 ASN HD2- 4.50 (# 1644:10 Single Ambig) &rst ixpk= 1644, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 351, 352, 336, 337, igr2= 327, 328, &end # # 54 THR HG1 54 THR HN 5.50 (# 1645:10 Unique 3.51, 3.64 A) &rst ixpk= 1645, nxpk= 10, iat= 876, 866, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 57 GLN HE2- 54 THR HN 5.50 (# 1646:10 Unique 3.13, 4.21 A) &rst ixpk= 1646, nxpk= 10, iat= -1, 866, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 926, 927, &end # # 0 AMB 10-2:1648 35 PHE HN 5.50 (# 1648:10 Single Ambig) &rst ixpk= 1648, nxpk= 10, iat= -1, 539, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 561, 854, &end # # 49 PHE HA 11 LEU HN 5.50 (# 1649:10 Unique 4.51, 4.60 A) &rst ixpk= 1649, nxpk= 10, iat= 783, 155, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 49 PHE HA 39 ARG HN 5.50 (# 1650:10 Unique 4.70, 4.77 A) &rst ixpk= 1650, nxpk= 10, iat= 783, 612, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:1651 0 AMB 10-1:1651 5.50 (# 1651:10 Double Ambig) &rst ixpk= 1651, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 785, 786, 178, 179, 785, 786, igr2= 155, 655, &end # # 39 ARG HD- 39 ARG HN 5.50 (# 1653:10 Unique 2.88, 5.24 A) &rst ixpk= 1653, nxpk= 10, iat= -1, 612, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 622, 623, &end # # 0 AMB 10-2:1654 39 ARG HN 5.50 (# 1654:10 Single Ambig) &rst ixpk= 1654, nxpk= 10, iat= -1, 612, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 339, 340, 339, 340, &end # # 20 THR MG2 25 LEU HN 5.50 (# 1655:10 Unique 3.83, 4.26 A) &rst ixpk= 1655, nxpk= 10, iat= -1, 381, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 310, 311, 312, &end # # 12 PHE HA 50 VAL HN 5.50 (# 1656:10 Unique 3.84, 3.91 A) &rst ixpk= 1656, nxpk= 10, iat= 176, 801, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 42 PRO HG+ 43 ASN HN 5.50 (# 1657:10 Unique 4.01, 4.95 A) &rst ixpk= 1657, nxpk= 10, iat= -1, 685, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 675, 676, &end # # 76 MET HA 14 THR HN 5.50 (# 1658:10 Unique 4.48, 4.63 A) &rst ixpk= 1658, nxpk= 10, iat=1198, 213, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:1659 20 THR HN 4.50 (# 1659:10 Single Ambig) &rst ixpk= 1659, nxpk= 10, iat= -1, 304, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 296, 297, 296, 297, &end # # 17 PRO HD- 16 LEU HN 5.50 (# 1661:10 Unique 4.95, 5.07 A) &rst ixpk= 1661, nxpk= 10, iat= -1, 241, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 261, 262, &end # # 35 PHE HD 34 GLY HN 5.50 (# 1662:10 Unique 5.80, 6.38 A) &rst ixpk= 1662, nxpk= 10, iat= -1, 532, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 547, 555, &end # # 36 LYS HB+ 35 PHE HN 7.00 (# 1665:10 Unique 5.38, 6.72 A) &rst ixpk= 1665, nxpk= 10, iat= -1, 539, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 563, 564, &end # # 11 LEU HB+ 79 THR HN 5.50 (# 1666:10 Unique 3.19, 4.54 A) &rst ixpk= 1666, nxpk= 10, iat= -1,1254, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 159, 160, &end # # 30 ASN HB+ 32 PHE HN 5.50 (# 1668:10 Unique 5.06, 5.32 A) &rst ixpk= 1668, nxpk= 10, iat= -1, 498, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 471, 472, &end # # 73 THR HA 70 ILE HN 7.00 (# 1669:10 Unique 7.34, 7.90 A) &rst ixpk= 1669, nxpk= 10, iat=1157,1108, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 0 AMB 10-2:1671 71 THR HN 5.50 (# 1671:10 Single Ambig) &rst ixpk= 1671, nxpk= 10, iat= -1,1127, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1155,1182, &end # # 68 PHE HD 71 THR HN 7.00 (# 1672:10 Unique 5.55, 7.16 A) &rst ixpk= 1672, nxpk= 10, iat= -1,1127, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1=1074,1082, &end # # 74 HIS HA 71 THR HN 5.50 (# 1674:10 Unique 4.93, 5.04 A) &rst ixpk= 1674, nxpk= 10, iat=1171,1127, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:1675 71 THR HN 4.50 (# 1675:10 Single Ambig) &rst ixpk= 1675, nxpk= 10, iat= -1,1127, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1142,1143, 270, &end # # 0 AMB 10-2:1677 73 THR HN 5.50 (# 1677:10 Single Ambig) &rst ixpk= 1677, nxpk= 10, iat= -1,1155, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1173,1174,1099,1100, &end # # 0 AMB 10-2:1678 73 THR HN 3.50 (# 1678:10 Single Ambig) &rst ixpk= 1678, nxpk= 10, iat= -1,1155, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1131,1129, &end # # 75 ALA HN 73 THR HN 5.50 (# 1680:10 Unique 5.16, 6.04 A) &rst ixpk= 1680, nxpk= 10, iat=1186,1155, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 15 ASN HD2- 74 HIS HN 5.50 (# 1681:10 Unique 5.34, 5.87 A) &rst ixpk= 1681, nxpk= 10, iat= -1,1169, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 236, 237, &end # # 70 ILE MD1 76 MET HN 4.50 (# 1685:10 Unique 3.79, 4.36 A) &rst ixpk= 1685, nxpk= 10, iat= -1,1196, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1121,1122,1123, &end # # 76 MET ME 76 MET HN 4.50 (# 1686:10 Unique 4.26, 5.26 A) &rst ixpk= 1686, nxpk= 10, iat= -1,1196, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1207,1208,1209, &end # # 0 AMB 10-2:1687 76 MET HN 5.50 (# 1687:10 Single Ambig) &rst ixpk= 1687, nxpk= 10, iat= -1,1196, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1171,1025, &end # # 15 ASN HD2- 76 MET HN 5.50 (# 1688:10 Unique 4.83, 5.56 A) &rst ixpk= 1688, nxpk= 10, iat= -1,1196, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 236, 237, &end # # 0 AMB 10-2:1689 76 MET HN 5.50 (# 1689:10 Single Ambig) &rst ixpk= 1689, nxpk= 10, iat= -1,1196, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1=1074,1082, 250, 251, 252, 254, 255, 256, &end # # 15 ASN HD2+ 76 MET HN 5.50 (# 1690:10 Unique 4.83, 5.56 A) &rst ixpk= 1690, nxpk= 10, iat= -1,1196, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 236, 237, &end # # 76 MET HN 67 GLY HN 5.50 (# 1691:10 Unique 4.32, 4.38 A) &rst ixpk= 1691, nxpk= 10, iat=1196,1059, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:1693 67 GLY HN 5.50 (# 1693:10 Single Ambig) &rst ixpk= 1693, nxpk= 10, iat= -1,1059, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1188,1088, &end # # 65 LEU HA 67 GLY HN 5.50 (# 1694:10 Unique 5.38, 5.48 A) &rst ixpk= 1694, nxpk= 10, iat=1025,1059, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 68 PHE HB+ 67 GLY HN 5.50 (# 1695:10 Unique 4.62, 4.89 A) &rst ixpk= 1695, nxpk= 10, iat= -1,1059, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1070,1071, &end # # 68 PHE HB- 67 GLY HN 5.50 (# 1696:10 Unique 4.62, 4.89 A) &rst ixpk= 1696, nxpk= 10, iat= -1,1059, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1070,1071, &end # # 42 PRO HA 41 VAL HN 5.50 (# 1697:10 Unique 4.19, 5.01 A) &rst ixpk= 1697, nxpk= 10, iat= 681, 655, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 44 ARG HN 41 VAL HN 5.50 (# 1698:10 Unique 4.05, 4.55 A) &rst ixpk= 1698, nxpk= 10, iat= 699, 655, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 47 ILE HN 41 VAL HN 5.50 (# 1699:10 Unique 4.23, 4.92 A) &rst ixpk= 1699, nxpk= 10, iat= 752, 655, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 43 ASN HD2+ 43 ASN HN 5.50 (# 1702:10 Unique 4.08, 5.51 A) &rst ixpk= 1702, nxpk= 10, iat= -1, 685, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 694, 695, &end # # 0 AMB 10-2:1709 0 AMB 10-1:1709 3.50 (# 1709:10 Double Ambig) &rst ixpk= 1709, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06, igr1= 64, 65, 49, 50, igr2= 72, 73, 72, 73, &end # # 47 ILE HN 44 ARG HN 5.50 (# 1711:10 Unique 5.02, 5.60 A) &rst ixpk= 1711, nxpk= 10, iat= 752, 699, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 40 LEU HA 44 ARG HN 7.00 (# 1712:10 Unique 5.95, 6.77 A) &rst ixpk= 1712, nxpk= 10, iat= 638, 699, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 41 VAL HA 44 ARG HN 4.50 (# 1713:10 Unique 4.60, 4.95 A) &rst ixpk= 1713, nxpk= 10, iat= 657, 699, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:1714 80 PHE HN 4.50 (# 1714:10 Single Ambig) &rst ixpk= 1714, nxpk= 10, iat= -1,1268, r1= 1.30, r2= 1.80, r3= 6.71, r4= 7.21, igr1= 986, 987, 164, 165, 166, 168, 169, 170,1241,1242, 1243, &end # # 46 ASP HN 45 HIS HN 5.50 (# 1715:10 Unique 1.84, 2.59 A) &rst ixpk= 1715, nxpk= 10, iat= 740, 723, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:1716 47 ILE HN 5.50 (# 1716:10 Single Ambig) &rst ixpk= 1716, nxpk= 10, iat= -1, 752, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 773, 229, 243, &end # # 14 THR HA 47 ILE HN 5.50 (# 1717:10 Unique 4.74, 4.86 A) &rst ixpk= 1717, nxpk= 10, iat= 215, 752, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 16 LEU MDY 47 ILE HN 5.50 (# 1719:10 Unique 3.35, 5.79 A) &rst ixpk= 1719, nxpk= 10, iat= -1, 752, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 250, 251, 252, 254, 255, 256, &end # # 44 ARG HE 47 ILE HN 5.50 (# 1720:10 Unique 3.60, 4.24 A) &rst ixpk= 1720, nxpk= 10, iat= 712, 752, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 41 VAL HN 47 ILE HN 5.50 (# 1721:10 Unique 4.23, 4.92 A) &rst ixpk= 1721, nxpk= 10, iat= 655, 752, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:1723 0 AMB 10-1:1723 5.50 (# 1723:10 Double Ambig) &rst ixpk= 1723, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 935, 936, 217, igr2= 976, 771, &end # # 0 AMB 10-2:1724 62 LYS HN 5.50 (# 1724:10 Single Ambig) &rst ixpk= 1724, nxpk= 10, iat= -1, 976, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 935, 936,1000, &end # # 60 ALA HA 62 LYS HN 5.50 (# 1725:10 Unique 4.39, 4.48 A) &rst ixpk= 1725, nxpk= 10, iat= 958, 976, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 78 ILE HA 13 LEU HN 5.50 (# 1726:10 Unique 4.93, 4.99 A) &rst ixpk= 1726, nxpk= 10, iat=1237, 194, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 47 ILE HA 13 LEU HN 5.50 (# 1727:10 Unique 4.55, 4.63 A) &rst ixpk= 1727, nxpk= 10, iat= 754, 194, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:1728 13 LEU HN 5.50 (# 1728:10 Single Ambig) &rst ixpk= 1728, nxpk= 10, iat= -1, 194, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 250, 251, 252, 254, 255, 256, 791, 795, 793, &end # # 78 ILE HN 14 THR HN 5.50 (# 1729:10 Unique 4.74, 4.86 A) &rst ixpk= 1729, nxpk= 10, iat=1235, 213, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 12 PHE HD 14 THR HN 5.50 (# 1730:10 Unique 6.15, 6.59 A) &rst ixpk= 1730, nxpk= 10, iat= -1, 213, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 182, 190, &end # # 15 ASN HB+ 14 THR HN 5.50 (# 1731:10 Unique 4.80, 5.18 A) &rst ixpk= 1731, nxpk= 10, iat= -1, 213, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 231, 232, &end # # 48 ALA MB 14 THR HN 5.50 (# 1732:10 Unique 5.51, 6.81 A) &rst ixpk= 1732, nxpk= 10, iat= -1, 213, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 775, 776, 777, &end # # 0 AMB 10-2:1733 14 THR HN 5.50 (# 1733:10 Single Ambig) &rst ixpk= 1733, nxpk= 10, iat= -1, 213, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69, igr1=1245,1246,1121,1122,1123, &end # # 0 AMB 10-2:1734 0 AMB 10-1:1734 5.50 (# 1734:10 Double Ambig) &rst ixpk= 1734, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 752, 236, 237, igr2= 227, 781, &end # # 12 PHE HZ 15 ASN HN 7.00 (# 1735:10 Unique 6.62, 6.78 A) &rst ixpk= 1735, nxpk= 10, iat= 186, 227, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 41 VAL HN 49 PHE HN 5.50 (# 1736:10 Unique 4.24, 5.17 A) &rst ixpk= 1736, nxpk= 10, iat= 655, 781, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 46 ASP HN 16 LEU HN 5.50 (# 1737:10 Unique 4.85, 5.50 A) &rst ixpk= 1737, nxpk= 10, iat= 740, 241, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 46 ASP HA 18 GLU HN 5.50 (# 1738:10 Unique 4.53, 4.85 A) &rst ixpk= 1738, nxpk= 10, iat= 742, 274, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 20 THR HN 18 GLU HN 4.50 (# 1743:10 Unique 4.33, 4.37 A) &rst ixpk= 1743, nxpk= 10, iat= 304, 274, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 46 ASP HN 18 GLU HN 7.00 (# 1744:10 Unique 5.36, 6.23 A) &rst ixpk= 1744, nxpk= 10, iat= 740, 274, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 21 ASN HN 19 GLU HN 7.00 (# 1747:10 Unique 7.08, 7.19 A) &rst ixpk= 1747, nxpk= 10, iat= 318, 289, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 0 AMB 10-2:1750 20 THR HN 3.50 (# 1750:10 Single Ambig) &rst ixpk= 1750, nxpk= 10, iat= -1, 304, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 293, 294, 267, 268, &end # # 46 ASP HA 20 THR HN 5.50 (# 1751:10 Unique 5.09, 5.58 A) &rst ixpk= 1751, nxpk= 10, iat= 742, 304, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 35 PHE HD 29 PHE HN 4.50 (# 1754:10 Unique 5.51, 5.96 A) &rst ixpk= 1754, nxpk= 10, iat= -1, 447, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 547, 555, &end # # 0 AMB 10-2:1755 30 ASN HN 4.50 (# 1755:10 Single Ambig) &rst ixpk= 1755, nxpk= 10, iat= -1, 467, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 488, 489, 488, 489, &end # # 65 LEU MDX 30 ASN HN 5.50 (# 1756:10 Unique 5.94, 7.57 A) &rst ixpk= 1756, nxpk= 10, iat= -1, 467, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1032,1033,1034,1036,1037,1038, &end # # 61 ALA MB 35 PHE HN 5.50 (# 1757:10 Unique 6.19, 7.19 A) &rst ixpk= 1757, nxpk= 10, iat= -1, 539, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 970, 971, 972, &end # # 0 AMB 10-2:1758 35 PHE HN 5.50 (# 1758:10 Single Ambig) &rst ixpk= 1758, nxpk= 10, iat= -1, 539, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 522, 523, 471, 472, &end # # 30 ASN HB+ 35 PHE HN 5.50 (# 1759:10 Unique 6.76, 7.67 A) &rst ixpk= 1759, nxpk= 10, iat= -1, 539, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 471, 472, &end # # 0 AMB 10-2:1760 35 PHE HN 5.50 (# 1760:10 Single Ambig) &rst ixpk= 1760, nxpk= 10, iat= -1, 539, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 842, 846, 844, &end # # 37 GLU HN 35 PHE HN 7.00 (# 1761:10 Unique 6.57, 6.71 A) &rst ixpk= 1761, nxpk= 10, iat= 581, 539, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 32 PHE HN 35 PHE HN 5.50 (# 1762:10 Unique 4.41, 4.48 A) &rst ixpk= 1762, nxpk= 10, iat= 498, 539, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 30 ASN HA 36 LYS HN 5.50 (# 1763:10 Unique 6.42, 7.04 A) &rst ixpk= 1763, nxpk= 10, iat= 469, 559, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:1764 36 LYS HN 4.50 (# 1764:10 Single Ambig) &rst ixpk= 1764, nxpk= 10, iat= -1, 559, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 572, 573, 572, 573, &end # # 36 LYS HG- 36 LYS HN 4.50 (# 1765:10 Unique 2.69, 3.68 A) &rst ixpk= 1765, nxpk= 10, iat= -1, 559, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 566, 567, &end # # 50 VAL MGY 36 LYS HN 5.50 (# 1766:10 Unique 4.16, 6.37 A) &rst ixpk= 1766, nxpk= 10, iat= -1, 559, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 807, 808, 809, 811, 812, 813, &end # # 35 PHE HE 37 GLU HN 4.50 (# 1768:10 Unique 3.23, 4.68 A) &rst ixpk= 1768, nxpk= 10, iat= -1, 581, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 549, 553, &end # # 35 PHE HN 37 GLU HN 7.00 (# 1769:10 Unique 6.57, 6.71 A) &rst ixpk= 1769, nxpk= 10, iat= 539, 581, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end
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