NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type | subtype | subsubtype |
480598 | 2p0q | cing | 1-original | 6 | AMBER | distance | NOE | simple |
# 126 PHE HN 119 TRP HE1 5.00 (# 1:10 Unique 5.00, 5.13 A) &rst ixpk= 1, nxpk= 10, iat=1998,1881, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, rk2=20.0, rk3=20.0, ir6=1, ialtd=0, &end # # 0 AMB 10-2:2 119 TRP HE1 4.60 (# 2:10 Single 0.00, 0.00 ) &rst ixpk= 2, nxpk= 10, iat= -1,1881, r1= 1.30, r2= 1.80, r3= 5.52, r4= 6.02, igr1=2006,2014, 507, &end # # 119 TRP HZ2 119 TRP HE1 3.00 (# 4:10 Unique 2.82, 2.82 A) &rst ixpk= 4, nxpk= 10, iat=1884,1881, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 124 TYR HE 119 TRP HE1 4.00 (# 5:10 Unique 2.05, 5.02 A) &rst ixpk= 5, nxpk= 10, iat= -1,1881, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1965,1970, &end # # 119 TRP HD1 119 TRP HE1 3.00 (# 6:10 Unique 2.57, 2.57 A) &rst ixpk= 6, nxpk= 10, iat=1879,1881, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:9 119 TRP HE1 5.00 (# 9:10 Single 0.00, 0.00 ) &rst ixpk= 9, nxpk= 10, iat= -1,1881, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1904,1905,1906,1908,1909,1910,1904,1905,1906,1908, 1909,1910, &end # # 102 ALA HA 102 ALA HN 3.50 (# 14:10 Unique 2.74, 2.85 A) &rst ixpk= 14, nxpk= 10, iat=1619,1617, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 101 GLU HG+ 102 ALA HN 4.00 (# 15:10 Unique 1.90, 3.62 A) &rst ixpk= 15, nxpk= 10, iat= -1,1617, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1609,1610, &end # # 101 GLU HB+ 102 ALA HN 4.80 (# 16:10 Unique 3.19, 4.00 A) &rst ixpk= 16, nxpk= 10, iat= -1,1617, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1606,1607, &end # # 101 GLU HB- 102 ALA HN 4.00 (# 17:10 Unique 3.19, 4.00 A) &rst ixpk= 17, nxpk= 10, iat= -1,1617, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1606,1607, &end # # 102 ALA MB 102 ALA HN 3.00 (# 18:10 Unique 2.26, 2.98 A) &rst ixpk= 18, nxpk= 10, iat= -1,1617, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1=1621,1622,1623, &end # # 113 ILE QG2 102 ALA HN 5.00 (# 19:10 Unique 2.83, 4.88 A) &rst ixpk= 19, nxpk= 10, iat= -1,1617, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1772,1773,1774, &end # # 113 ILE QD1 102 ALA HN 5.00 (# 20:10 Unique 3.48, 4.73 A) &rst ixpk= 20, nxpk= 10, iat= -1,1617, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1779,1780,1781, &end # # 96 LYS HN 48 TRP HE1 4.00 (# 21:10 Unique 4.85, 5.02 A) &rst ixpk= 21, nxpk= 10, iat=1519, 782, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 48 TRP HZ2 48 TRP HE1 3.00 (# 22:10 Unique 2.82, 2.82 A) &rst ixpk= 22, nxpk= 10, iat= 785, 782, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 48 TRP HD1 48 TRP HE1 3.00 (# 23:10 Unique 2.57, 2.57 A) &rst ixpk= 23, nxpk= 10, iat= 780, 782, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 99 ASP HB+ 48 TRP HE1 3.50 (# 25:10 Unique 2.11, 2.82 A) &rst ixpk= 25, nxpk= 10, iat= -1, 782, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1575,1576, &end # # 99 ASP HB- 48 TRP HE1 3.50 (# 26:10 Unique 2.11, 2.82 A) &rst ixpk= 26, nxpk= 10, iat= -1, 782, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1575,1576, &end # # 0 AMB 10-2:27 48 TRP HE1 6.50 (# 27:10 Single 0.00, 0.00 ) &rst ixpk= 27, nxpk= 10, iat= -1, 782, r1= 1.30, r2= 1.80, r3= 8.76, r4= 9.26, igr1=1596,1597,1598,1513,1514,1515, &end # # 48 TRP HD1 49 LYS HN 3.00 (# 30:10 Unique 2.77, 2.92 A) &rst ixpk= 30, nxpk= 10, iat= 780, 796, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 48 TRP HA 49 LYS HN 3.00 (# 31:10 Unique 2.20, 2.21 A) &rst ixpk= 31, nxpk= 10, iat= 774, 796, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 100 ILE HA 49 LYS HN 3.00 (# 32:10 Unique 2.30, 2.53 A) &rst ixpk= 32, nxpk= 10, iat=1585, 796, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 49 LYS HA 49 LYS HN 3.50 (# 33:10 Unique 2.83, 2.84 A) &rst ixpk= 33, nxpk= 10, iat= 798, 796, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 99 ASP HB+ 49 LYS HN 5.50 (# 34:10 Unique 3.80, 5.04 A) &rst ixpk= 34, nxpk= 10, iat= -1, 796, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1575,1576, &end # # 99 ASP HB- 49 LYS HN 4.00 (# 35:10 Unique 3.80, 5.04 A) &rst ixpk= 35, nxpk= 10, iat= -1, 796, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1575,1576, &end # # 48 TRP HB- 49 LYS HN 5.00 (# 36:10 Unique 4.31, 4.48 A) &rst ixpk= 36, nxpk= 10, iat= -1, 796, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 776, 777, &end # # 49 LYS HB+ 49 LYS HN 3.00 (# 37:10 Unique 2.73, 3.17 A) &rst ixpk= 37, nxpk= 10, iat= -1, 796, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 800, 801, &end # # 49 LYS HB- 49 LYS HN 3.80 (# 38:10 Unique 2.73, 3.17 A) &rst ixpk= 38, nxpk= 10, iat= -1, 796, r1= 1.30, r2= 1.80, r3= 4.27, r4= 4.77, igr1= 800, 801, &end # # 49 LYS HG+ 49 LYS HN 4.00 (# 39:10 Unique 1.60, 2.62 A) &rst ixpk= 39, nxpk= 10, iat= -1, 796, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 803, 804, &end # # 49 LYS HG- 49 LYS HN 3.00 (# 40:10 Unique 1.60, 2.62 A) &rst ixpk= 40, nxpk= 10, iat= -1, 796, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 803, 804, &end # # 0 AMB 10-2:41 49 LYS HN 5.00 (# 41:10 Single 0.00, 0.00 ) &rst ixpk= 41, nxpk= 10, iat= -1, 796, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 964, 965, 966,1589,1590,1591, 822, 823, &end # # 100 ILE QD1 49 LYS HN 4.00 (# 42:10 Unique 3.84, 5.80 A) &rst ixpk= 42, nxpk= 10, iat= -1, 796, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1596,1597,1598, &end # # 48 TRP HB+ 49 LYS HN 5.00 (# 43:10 Unique 4.31, 4.48 A) &rst ixpk= 43, nxpk= 10, iat= -1, 796, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 776, 777, &end # # 80 VAL HN 95 ALA HN 5.00 (# 44:10 Unique 1.98, 2.28 A) &rst ixpk= 44, nxpk= 10, iat=1298,1509, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 82 VAL HN 95 ALA HN 6.00 (# 46:10 Unique 3.64, 4.07 A) &rst ixpk= 46, nxpk= 10, iat=1329,1509, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 10-2:47 95 ALA HN 6.00 (# 47:10 Single 0.00, 0.00 ) &rst ixpk= 47, nxpk= 10, iat= -1,1509, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1=1495,1314, &end # # 79 TYR HD 95 ALA HN 6.50 (# 48:10 Unique 3.36, 4.97 A) &rst ixpk= 48, nxpk= 10, iat= -1,1509, r1= 1.30, r2= 1.80, r3= 7.30, r4= 7.80, igr1=1285,1294, &end # # 94 THR HA 95 ALA HN 4.50 (# 49:10 Unique 2.14, 2.15 A) &rst ixpk= 49, nxpk= 10, iat=1497,1509, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 81 GLU HA 95 ALA HN 6.00 (# 50:10 Unique 3.65, 3.97 A) &rst ixpk= 50, nxpk= 10, iat=1316,1509, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 95 ALA HA 95 ALA HN 5.50 (# 51:10 Unique 2.67, 2.73 A) &rst ixpk= 51, nxpk= 10, iat=1511,1509, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 94 THR HB 95 ALA HN 6.00 (# 52:10 Unique 3.92, 4.03 A) &rst ixpk= 52, nxpk= 10, iat=1499,1509, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 80 VAL MGX 95 ALA HN 6.00 (# 54:10 Unique 2.71, 4.84 A) &rst ixpk= 54, nxpk= 10, iat= -1,1509, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1304,1305,1306,1308,1309,1310, &end # # 95 ALA MB 95 ALA HN 5.50 (# 55:10 Unique 3.14, 3.69 A) &rst ixpk= 55, nxpk= 10, iat= -1,1509, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1=1513,1514,1515, &end # # 82 VAL MGX 95 ALA HN 6.50 (# 56:10 Unique 3.64, 5.60 A) &rst ixpk= 56, nxpk= 10, iat= -1,1509, r1= 1.30, r2= 1.80, r3= 8.76, r4= 9.26, igr1=1335,1336,1337,1339,1340,1341, &end # # 50 LYS HN 59 GLU HN 4.00 (# 59:10 Unique 2.98, 3.32 A) &rst ixpk= 59, nxpk= 10, iat= 818, 977, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 59 GLU HG- 59 GLU HN 4.20 (# 61:10 Unique 3.11, 3.60 A) &rst ixpk= 61, nxpk= 10, iat= -1, 977, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 984, 985, &end # # 58 ILE HG1- 59 GLU HN 5.00 (# 62:10 Unique 4.12, 4.97 A) &rst ixpk= 62, nxpk= 10, iat= -1, 977, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 968, 969, &end # # 0 AMB 10-2:63 59 GLU HN 4.00 (# 63:10 Single 0.00, 0.00 ) &rst ixpk= 63, nxpk= 10, iat= -1, 977, r1= 1.30, r2= 1.80, r3= 5.23, r4= 5.73, igr1= 822, 823, 964, 965, 966, &end # # 59 GLU HA 59 GLU HN 3.50 (# 65:10 Unique 2.89, 2.92 A) &rst ixpk= 65, nxpk= 10, iat= 979, 977, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 58 ILE HA 59 GLU HN 2.80 (# 66:10 Unique 2.14, 2.15 A) &rst ixpk= 66, nxpk= 10, iat= 960, 977, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 59 GLU HG+ 59 GLU HN 4.50 (# 67:10 Unique 3.11, 3.60 A) &rst ixpk= 67, nxpk= 10, iat= -1, 977, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 984, 985, &end # # 0 AMB 10-2:68 59 GLU HN 5.00 (# 68:10 Single 0.00, 0.00 ) &rst ixpk= 68, nxpk= 10, iat= -1, 977, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 844, 845, 962, &end # # 50 LYS HB+ 59 GLU HN 4.50 (# 69:10 Unique 2.61, 3.62 A) &rst ixpk= 69, nxpk= 10, iat= -1, 977, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 822, 823, &end # # 0 AMB 10-2:70 59 GLU HN 5.00 (# 70:10 Single 0.00, 0.00 ) &rst ixpk= 70, nxpk= 10, iat= -1, 977, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 968, 969, 828, 829, &end # # 0 AMB 10-2:73 101 GLU HN 4.80 (# 73:10 Single 0.00, 0.00 ) &rst ixpk= 73, nxpk= 10, iat= -1,1602, r1= 1.30, r2= 1.80, r3= 5.76, r4= 6.26, igr1=1587,1609,1610, &end # # 47 LYS HB- 101 GLU HN 4.00 (# 74:10 Unique 3.22, 3.66 A) &rst ixpk= 74, nxpk= 10, iat= -1,1602, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 754, 755, &end # # 100 ILE QD1 101 GLU HN 4.00 (# 75:10 Unique 2.18, 4.23 A) &rst ixpk= 75, nxpk= 10, iat= -1,1602, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1596,1597,1598, &end # # 100 ILE HN 101 GLU HN 5.00 (# 76:10 Unique 4.39, 4.41 A) &rst ixpk= 76, nxpk= 10, iat=1583,1602, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 48 TRP HA 101 GLU HN 4.00 (# 77:10 Unique 3.28, 3.44 A) &rst ixpk= 77, nxpk= 10, iat= 774,1602, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 100 ILE HA 101 GLU HN 3.00 (# 78:10 Unique 2.35, 2.37 A) &rst ixpk= 78, nxpk= 10, iat=1585,1602, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 101 GLU HB+ 101 GLU HN 3.00 (# 79:10 Unique 2.55, 2.84 A) &rst ixpk= 79, nxpk= 10, iat= -1,1602, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1606,1607, &end # # 101 GLU HB- 101 GLU HN 3.00 (# 80:10 Unique 2.55, 2.84 A) &rst ixpk= 80, nxpk= 10, iat= -1,1602, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1606,1607, &end # # 47 LYS HB+ 101 GLU HN 4.50 (# 81:10 Unique 3.22, 3.66 A) &rst ixpk= 81, nxpk= 10, iat= -1,1602, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 754, 755, &end # # 100 ILE HG1- 101 GLU HN 4.00 (# 82:10 Unique 1.82, 2.87 A) &rst ixpk= 82, nxpk= 10, iat= -1,1602, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1593,1594, &end # # 100 ILE QG2 101 GLU HN 3.00 (# 83:10 Unique 2.41, 3.52 A) &rst ixpk= 83, nxpk= 10, iat= -1,1602, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1=1589,1590,1591, &end # # 65 VAL HA 65 VAL HN 3.50 (# 85:10 Unique 2.83, 2.85 A) &rst ixpk= 85, nxpk= 10, iat=1076,1074, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 65 VAL HB 65 VAL HN 4.00 (# 86:10 Unique 2.32, 2.50 A) &rst ixpk= 86, nxpk= 10, iat=1078,1074, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 44 PHE HN 65 VAL HN 3.50 (# 87:10 Unique 2.61, 2.89 A) &rst ixpk= 87, nxpk= 10, iat= 706,1074, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 45 MET HA 65 VAL HN 3.00 (# 88:10 Unique 2.38, 2.58 A) &rst ixpk= 88, nxpk= 10, iat= 728,1074, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:89 65 VAL HN 4.00 (# 89:10 Single 0.00, 0.00 ) &rst ixpk= 89, nxpk= 10, iat= -1,1074, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1066,1067, 730, 731, &end # # 0 AMB 10-2:90 0 AMB 10-1:90 3.00 (# 90:10 Double 0.00, 0.00 ) &rst ixpk= 90, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1=1066,1067,1011,1012, igr2=1074, 772, &end # # 0 AMB 10-2:91 0 AMB 10-1:91 4.00 (# 91:10 Double 0.00, 0.00 ) &rst ixpk= 91, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 760, 761, 754, 755,1063,1064, igr2= 772,1074, &end # # 0 AMB 10-2:92 65 VAL HN 4.00 (# 92:10 Single 0.00, 0.00 ) &rst ixpk= 92, nxpk= 10, iat= -1,1074, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1099,1100,1101,1103,1104,1105,1664,1665,1666,1668, 1669,1670, &end # # 0 AMB 10-2:94 65 VAL HN 3.00 (# 94:10 Single 0.00, 0.00 ) &rst ixpk= 94, nxpk= 10, iat= -1,1074, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1=1080,1081,1082,1084,1085,1086,1335,1336,1337,1339, 1340,1341, &end # # 100 ILE QD1 48 TRP HN 5.00 (# 95:10 Unique 2.53, 4.20 A) &rst ixpk= 95, nxpk= 10, iat= -1, 772, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1596,1597,1598, &end # # 0 AMB 10-2:96 0 AMB 10-1:96 4.00 (# 96:10 Double 0.00, 0.00 ) &rst ixpk= 96, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1043, 743, igr2= 772,1074, &end # # 0 AMB 10-2:97 0 AMB 10-1:97 5.00 (# 97:10 Double 0.00, 0.00 ) &rst ixpk= 97, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1059,1029,1345, igr2=1074, 772, &end # # 0 AMB 10-2:98 48 TRP HN 3.50 (# 98:10 Single 0.00, 0.00 ) &rst ixpk= 98, nxpk= 10, iat= -1, 772, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1007, 796, &end # # 0 AMB 10-2:99 0 AMB 10-1:99 5.00 (# 99:10 Double 0.00, 0.00 ) &rst ixpk= 99, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 780, 680, 688, igr2= 772,1074, &end # # 48 TRP HA 48 TRP HN 3.50 (# 100:10 Unique 2.84, 2.85 A) &rst ixpk= 100, nxpk= 10, iat= 774, 772, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:101 48 TRP HN 4.00 (# 101:10 Single 0.00, 0.00 ) &rst ixpk= 101, nxpk= 10, iat= -1, 772, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1031, 994, &end # # 48 TRP HB+ 48 TRP HN 3.00 (# 102:10 Unique 2.33, 2.55 A) &rst ixpk= 102, nxpk= 10, iat= -1, 772, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 776, 777, &end # # 48 TRP HB- 48 TRP HN 3.00 (# 103:10 Unique 2.33, 2.55 A) &rst ixpk= 103, nxpk= 10, iat= -1, 772, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 776, 777, &end # # 0 AMB 10-2:104 48 TRP HN 4.00 (# 104:10 Single 0.00, 0.00 ) &rst ixpk= 104, nxpk= 10, iat= -1, 772, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1593,1594, 757, 758, &end # # 63 VAL MGY 0 AMB 10-1:105 4.00 (# 105:10 Single 0.00, 0.00 ) &rst ixpk= 105, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1049,1050,1051,1053,1054,1055, igr2= 772,1074, &end # # 47 LYS HA 48 TRP HN 2.80 (# 106:10 Unique 2.16, 2.17 A) &rst ixpk= 106, nxpk= 10, iat= 752, 772, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 47 LYS HB+ 48 TRP HN 5.00 (# 107:10 Unique 3.92, 4.33 A) &rst ixpk= 107, nxpk= 10, iat= -1, 772, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 754, 755, &end # # 119 TRP HE1 126 PHE HN 5.00 (# 109:10 Unique 5.00, 5.13 A) &rst ixpk= 109, nxpk= 10, iat=1881,1998, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 125 LYS HN 126 PHE HN 3.00 (# 110:10 Unique 1.70, 2.38 A) &rst ixpk= 110, nxpk= 10, iat=1976,1998, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 126 PHE HD 126 PHE HN 4.00 (# 111:10 Unique 2.25, 4.43 A) &rst ixpk= 111, nxpk= 10, iat= -1,1998, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=2006,2014, &end # # 0 AMB 10-2:112 126 PHE HN 4.00 (# 112:10 Single 0.00, 0.00 ) &rst ixpk= 112, nxpk= 10, iat= -1,1998, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1884,2008,2012, &end # # 126 PHE HB- 126 PHE HN 4.00 (# 114:10 Unique 2.66, 3.35 A) &rst ixpk= 114, nxpk= 10, iat= -1,1998, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=2002,2003, &end # # 126 PHE HB+ 126 PHE HN 4.00 (# 115:10 Unique 2.66, 3.35 A) &rst ixpk= 115, nxpk= 10, iat= -1,1998, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=2002,2003, &end # # 125 LYS HB+ 126 PHE HN 3.70 (# 116:10 Unique 2.73, 4.10 A) &rst ixpk= 116, nxpk= 10, iat= -1,1998, r1= 1.30, r2= 1.80, r3= 4.15, r4= 4.65, igr1=1980,1981, &end # # 0 AMB 10-2:117 126 PHE HN 4.50 (# 117:10 Single 0.00, 0.00 ) &rst ixpk= 117, nxpk= 10, iat= -1,1998, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1980,1981,1986,1987, &end # # 125 LYS HG+ 126 PHE HN 4.30 (# 118:10 Unique 2.13, 4.90 A) &rst ixpk= 118, nxpk= 10, iat= -1,1998, r1= 1.30, r2= 1.80, r3= 4.83, r4= 5.33, igr1=1983,1984, &end # # 51 LYS HB- 51 LYS HN 3.50 (# 120:10 Unique 2.06, 2.88 A) &rst ixpk= 120, nxpk= 10, iat= -1, 840, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 844, 845, &end # # 51 LYS HA 51 LYS HN 3.50 (# 123:10 Unique 2.78, 2.91 A) &rst ixpk= 123, nxpk= 10, iat= 842, 840, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 50 LYS HA 51 LYS HN 3.00 (# 124:10 Unique 2.16, 2.37 A) &rst ixpk= 124, nxpk= 10, iat= 820, 840, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 51 LYS HB+ 51 LYS HN 3.50 (# 125:10 Unique 2.06, 2.88 A) &rst ixpk= 125, nxpk= 10, iat= -1, 840, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 844, 845, &end # # 0 AMB 10-2:126 51 LYS HN 4.50 (# 126:10 Single 0.00, 0.00 ) &rst ixpk= 126, nxpk= 10, iat= -1, 840, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 822, 823, 847, 848, &end # # 50 LYS HG+ 51 LYS HN 3.20 (# 127:10 Unique 1.92, 2.60 A) &rst ixpk= 127, nxpk= 10, iat= -1, 840, r1= 1.30, r2= 1.80, r3= 3.59, r4= 4.09, igr1= 825, 826, &end # # 7 ASP HA 7 ASP HN 3.50 (# 131:10 Unique 2.74, 2.83 A) &rst ixpk= 131, nxpk= 10, iat= 99, 97, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 6 ARG HA 7 ASP HN 4.00 (# 132:10 Unique 3.44, 3.49 A) &rst ixpk= 132, nxpk= 10, iat= 75, 97, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:133 7 ASP HN 6.00 (# 133:10 Single 0.00, 0.00 ) &rst ixpk= 133, nxpk= 10, iat= -1, 97, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 65, 66, 65, 66, &end # # 6 ARG HB+ 7 ASP HN 4.00 (# 134:10 Unique 3.49, 3.94 A) &rst ixpk= 134, nxpk= 10, iat= -1, 97, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 77, 78, &end # # 6 ARG HG+ 7 ASP HN 4.40 (# 135:10 Unique 1.97, 3.10 A) &rst ixpk= 135, nxpk= 10, iat= -1, 97, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 80, 81, &end # # 78 MET HB- 116 TRP HE1 4.00 (# 137:10 Unique 2.21, 4.79 A) &rst ixpk= 137, nxpk= 10, iat= -1,1817, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1264,1265, &end # # 98 SER HN 116 TRP HE1 4.50 (# 139:10 Unique 3.15, 3.98 A) &rst ixpk= 139, nxpk= 10, iat=1560,1817, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 116 TRP HZ2 116 TRP HE1 3.50 (# 140:10 Unique 2.82, 2.82 A) &rst ixpk= 140, nxpk= 10, iat=1820,1817, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 116 TRP HD1 116 TRP HE1 3.00 (# 141:10 Unique 2.57, 2.57 A) &rst ixpk= 141, nxpk= 10, iat=1815,1817, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:143 116 TRP HE1 5.00 (# 143:10 Single 0.00, 0.00 ) &rst ixpk= 143, nxpk= 10, iat= -1,1817, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1564,1565,1833, &end # # 0 AMB 10-2:144 116 TRP HE1 5.00 (# 144:10 Single 0.00, 0.00 ) &rst ixpk= 144, nxpk= 10, iat= -1,1817, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1548,1127,1128,1129, &end # # 0 AMB 10-2:145 116 TRP HE1 4.00 (# 145:10 Single 0.00, 0.00 ) &rst ixpk= 145, nxpk= 10, iat= -1,1817, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16, igr1=1545,1546,1840,1841,1842,1844,1845,1846, &end # # 0 AMB 10-2:146 116 TRP HE1 5.00 (# 146:10 Single 0.00, 0.00 ) &rst ixpk= 146, nxpk= 10, iat= -1,1817, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1840,1841,1842,1844,1845,1846, 590, 591, 592, 594, 595, 596, &end # # 0 AMB 10-2:147 116 TRP HE1 3.00 (# 147:10 Single 0.00, 0.00 ) &rst ixpk= 147, nxpk= 10, iat= -1,1817, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1=1904,1905,1906,1908,1909,1910,1904,1905,1906,1908, 1909,1910, &end # # 0 AMB 10-2:148 66 LEU HN 5.00 (# 148:10 Single 0.00, 0.00 ) &rst ixpk= 148, nxpk= 10, iat= -1,1090, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1345,1059, &end # # 67 GLY HN 66 LEU HN 3.00 (# 149:10 Unique 2.00, 2.24 A) &rst ixpk= 149, nxpk= 10, iat=1109,1090, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 82 VAL HA 66 LEU HN 3.80 (# 150:10 Unique 2.34, 3.09 A) &rst ixpk= 150, nxpk= 10, iat=1331,1090, r1= 1.30, r2= 1.80, r3= 3.80, r4= 4.30, &end # # 66 LEU HA 66 LEU HN 3.50 (# 151:10 Unique 2.88, 2.92 A) &rst ixpk= 151, nxpk= 10, iat=1092,1090, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 81 GLU HB+ 66 LEU HN 4.00 (# 152:10 Unique 3.36, 4.09 A) &rst ixpk= 152, nxpk= 10, iat= -1,1090, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1318,1319, &end # # 65 VAL MGY 66 LEU HN 4.00 (# 153:10 Unique 2.23, 4.12 A) &rst ixpk= 153, nxpk= 10, iat= -1,1090, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1080,1081,1082,1084,1085,1086, &end # # 65 VAL HA 66 LEU HN 3.00 (# 155:10 Unique 2.14, 2.18 A) &rst ixpk= 155, nxpk= 10, iat=1076,1090, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 66 LEU HB- 66 LEU HN 3.50 (# 156:10 Unique 2.22, 2.96 A) &rst ixpk= 156, nxpk= 10, iat= -1,1090, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1094,1095, &end # # 0 AMB 10-2:157 66 LEU HN 4.80 (# 157:10 Single 0.00, 0.00 ) &rst ixpk= 157, nxpk= 10, iat= -1,1090, r1= 1.30, r2= 1.80, r3= 7.26, r4= 7.76, igr1=1080,1081,1082,1084,1085,1086,1335,1336,1337,1339, 1340,1341, &end # # 0 AMB 10-2:158 97 LEU HN 4.00 (# 158:10 Single 0.00, 0.00 ) &rst ixpk= 158, nxpk= 10, iat= -1,1541, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1298,1519, &end # # 79 TYR HA 97 LEU HN 4.00 (# 160:10 Unique 3.04, 3.72 A) &rst ixpk= 160, nxpk= 10, iat=1279,1541, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 96 LYS HA 97 LEU HN 4.00 (# 161:10 Unique 3.52, 3.54 A) &rst ixpk= 161, nxpk= 10, iat=1521,1541, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 96 LYS HB+ 97 LEU HN 4.00 (# 162:10 Unique 1.89, 2.34 A) &rst ixpk= 162, nxpk= 10, iat= -1,1541, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1523,1524, &end # # 96 LYS HB- 97 LEU HN 4.00 (# 163:10 Unique 1.89, 2.34 A) &rst ixpk= 163, nxpk= 10, iat= -1,1541, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1523,1524, &end # # 97 LEU HB+ 97 LEU HN 3.50 (# 164:10 Unique 2.20, 2.98 A) &rst ixpk= 164, nxpk= 10, iat= -1,1541, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1545,1546, &end # # 80 VAL MGY 97 LEU HN 5.00 (# 165:10 Unique 2.44, 4.34 A) &rst ixpk= 165, nxpk= 10, iat= -1,1541, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1304,1305,1306,1308,1309,1310, &end # # 97 LEU MDY 97 LEU HN 4.00 (# 166:10 Unique 1.86, 3.39 A) &rst ixpk= 166, nxpk= 10, iat= -1,1541, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1550,1551,1552,1554,1555,1556, &end # # 80 VAL MGX 97 LEU HN 4.00 (# 167:10 Unique 2.44, 4.34 A) &rst ixpk= 167, nxpk= 10, iat= -1,1541, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1304,1305,1306,1308,1309,1310, &end # # 1 MET HA 2 ALA HN 3.50 (# 169:10 Unique 2.14, 2.97 A) &rst ixpk= 169, nxpk= 10, iat= 6, 21, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 2 ALA MB 2 ALA HN 4.00 (# 170:10 Unique 2.09, 3.23 A) &rst ixpk= 170, nxpk= 10, iat= -1, 21, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 25, 26, 27, &end # # 122 ARG HN 121 ALA HN 3.50 (# 172:10 Unique 2.65, 2.88 A) &rst ixpk= 172, nxpk= 10, iat=1924,1914, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 123 GLY HN 121 ALA HN 5.00 (# 173:10 Unique 3.92, 4.28 A) &rst ixpk= 173, nxpk= 10, iat=1948,1914, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 118 TYR HA 121 ALA HN 4.00 (# 174:10 Unique 3.18, 3.34 A) &rst ixpk= 174, nxpk= 10, iat=1852,1914, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 120 LEU HA 121 ALA HN 4.00 (# 175:10 Unique 3.52, 3.55 A) &rst ixpk= 175, nxpk= 10, iat=1897,1914, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 4 VAL MGX 121 ALA HN 5.00 (# 176:10 Unique 4.44, 6.12 A) &rst ixpk= 176, nxpk= 10, iat= -1,1914, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 48, 49, 50, 52, 53, 54, &end # # 120 LEU HN 121 ALA HN 3.00 (# 177:10 Unique 2.19, 2.31 A) &rst ixpk= 177, nxpk= 10, iat=1895,1914, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 121 ALA HA 121 ALA HN 3.00 (# 179:10 Unique 2.72, 2.75 A) &rst ixpk= 179, nxpk= 10, iat=1916,1914, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:180 121 ALA HN 5.00 (# 180:10 Single 0.00, 0.00 ) &rst ixpk= 180, nxpk= 10, iat= -1,1914, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1926,1875,1876, &end # # 120 LEU HB+ 121 ALA HN 4.50 (# 181:10 Unique 2.49, 3.35 A) &rst ixpk= 181, nxpk= 10, iat= -1,1914, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1899,1900, &end # # 121 ALA MB 121 ALA HN 3.00 (# 182:10 Unique 2.26, 2.89 A) &rst ixpk= 182, nxpk= 10, iat= -1,1914, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1=1918,1919,1920, &end # # 120 LEU HB- 121 ALA HN 4.00 (# 183:10 Unique 2.49, 3.35 A) &rst ixpk= 183, nxpk= 10, iat= -1,1914, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1899,1900, &end # # 0 AMB 10-2:184 121 ALA HN 4.00 (# 184:10 Single 0.00, 0.00 ) &rst ixpk= 184, nxpk= 10, iat= -1,1914, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1904,1905,1906,1908,1909,1910,1904,1905,1906,1908, 1909,1910, &end # # 82 VAL HN 93 TYR HN 5.00 (# 185:10 Unique 3.00, 3.25 A) &rst ixpk= 185, nxpk= 10, iat=1329,1474, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 92 VAL HA 93 TYR HN 4.00 (# 186:10 Unique 2.16, 2.18 A) &rst ixpk= 186, nxpk= 10, iat=1460,1474, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 93 TYR HB- 93 TYR HN 5.00 (# 187:10 Unique 2.82, 3.38 A) &rst ixpk= 187, nxpk= 10, iat= -1,1474, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1478,1479, &end # # 92 VAL HB 93 TYR HN 5.00 (# 188:10 Unique 3.43, 3.71 A) &rst ixpk= 188, nxpk= 10, iat=1462,1474, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 83 ALA MB 93 TYR HN 6.50 (# 189:10 Unique 4.53, 5.47 A) &rst ixpk= 189, nxpk= 10, iat= -1,1474, r1= 1.30, r2= 1.80, r3= 7.81, r4= 8.31, igr1=1349,1350,1351, &end # # 0 AMB 10-2:190 93 TYR HN 5.00 (# 190:10 Single 0.00, 0.00 ) &rst ixpk= 190, nxpk= 10, iat= -1,1474, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1464,1465,1466,1468,1469,1470,1464,1465,1466,1468, 1469,1470, &end # # 82 VAL MGX 93 TYR HN 6.00 (# 191:10 Unique 2.29, 4.73 A) &rst ixpk= 191, nxpk= 10, iat= -1,1474, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1335,1336,1337,1339,1340,1341, &end # # 41 GLU HA 41 GLU HN 4.00 (# 195:10 Unique 2.29, 2.83 A) &rst ixpk= 195, nxpk= 10, iat= 659, 657, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 40 LEU HA 41 GLU HN 3.00 (# 196:10 Unique 2.25, 2.38 A) &rst ixpk= 196, nxpk= 10, iat= 640, 657, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 109 THR HA 41 GLU HN 4.00 (# 197:10 Unique 3.39, 3.85 A) &rst ixpk= 197, nxpk= 10, iat=1712, 657, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 41 GLU HG+ 41 GLU HN 3.50 (# 198:10 Unique 2.05, 3.03 A) &rst ixpk= 198, nxpk= 10, iat= -1, 657, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 664, 665, &end # # 41 GLU HB+ 41 GLU HN 4.00 (# 199:10 Unique 2.21, 3.12 A) &rst ixpk= 199, nxpk= 10, iat= -1, 657, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 661, 662, &end # # 41 GLU HB- 41 GLU HN 4.00 (# 200:10 Unique 2.21, 3.12 A) &rst ixpk= 200, nxpk= 10, iat= -1, 657, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 661, 662, &end # # 40 LEU MDY 41 GLU HN 4.00 (# 201:10 Unique 3.50, 5.32 A) &rst ixpk= 201, nxpk= 10, iat= -1, 657, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 647, 648, 649, 651, 652, 653, &end # # 109 THR MG2 41 GLU HN 4.00 (# 202:10 Unique 1.98, 3.56 A) &rst ixpk= 202, nxpk= 10, iat= -1, 657, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1716,1717,1718, &end # # 93 TYR HD 93 TYR HN 5.00 (# 205:10 Unique 1.94, 3.51 A) &rst ixpk= 205, nxpk= 10, iat= -1,1474, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1482,1491, &end # # 83 ALA HA 93 TYR HN 5.00 (# 206:10 Unique 2.88, 3.25 A) &rst ixpk= 206, nxpk= 10, iat=1347,1474, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:207 93 TYR HN 4.50 (# 207:10 Single 0.00, 0.00 ) &rst ixpk= 207, nxpk= 10, iat= -1,1474, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1476,1316, &end # # 93 TYR HB+ 93 TYR HN 5.00 (# 208:10 Unique 2.82, 3.38 A) &rst ixpk= 208, nxpk= 10, iat= -1,1474, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1478,1479, &end # # 0 AMB 10-2:209 8 GLU HN 5.50 (# 209:10 Single 0.00, 0.00 ) &rst ixpk= 209, nxpk= 10, iat= -1, 109, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 113, 114, 62, 63, &end # # 8 GLU HB- 8 GLU HN 4.50 (# 210:10 Unique 2.60, 3.76 A) &rst ixpk= 210, nxpk= 10, iat= -1, 109, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 113, 114, &end # # 48 TRP HN 61 LYS HN 3.50 (# 211:10 Unique 2.76, 2.92 A) &rst ixpk= 211, nxpk= 10, iat= 772,1007, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 62 THR HN 61 LYS HN 4.50 (# 212:10 Unique 3.82, 4.06 A) &rst ixpk= 212, nxpk= 10, iat=1029,1007, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 60 GLU HN 61 LYS HN 5.00 (# 214:10 Unique 4.31, 4.48 A) &rst ixpk= 214, nxpk= 10, iat= 992,1007, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 60 GLU HA 61 LYS HN 2.80 (# 216:10 Unique 2.14, 2.17 A) &rst ixpk= 216, nxpk= 10, iat= 994,1007, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 49 LYS HA 61 LYS HN 4.00 (# 218:10 Unique 3.68, 3.88 A) &rst ixpk= 218, nxpk= 10, iat= 798,1007, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 48 TRP HB+ 61 LYS HN 4.00 (# 219:10 Unique 2.30, 3.41 A) &rst ixpk= 219, nxpk= 10, iat= -1,1007, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 776, 777, &end # # 0 AMB 10-2:220 61 LYS HN 4.00 (# 220:10 Single 0.00, 0.00 ) &rst ixpk= 220, nxpk= 10, iat= -1,1007, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 999,1000,1606,1607, &end # # 60 GLU HB+ 61 LYS HN 5.00 (# 221:10 Unique 2.79, 3.84 A) &rst ixpk= 221, nxpk= 10, iat= -1,1007, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 996, 997, &end # # 61 LYS HB+ 61 LYS HN 3.00 (# 222:10 Unique 2.33, 2.81 A) &rst ixpk= 222, nxpk= 10, iat= -1,1007, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1011,1012, &end # # 0 AMB 10-2:223 61 LYS HN 4.00 (# 223:10 Single 0.00, 0.00 ) &rst ixpk= 223, nxpk= 10, iat= -1,1007, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 757, 758,1014,1015,1014,1015, &end # # 81 GLU HN 69 ALA HN 4.00 (# 225:10 Unique 2.84, 3.90 A) &rst ixpk= 225, nxpk= 10, iat=1314,1133, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 80 VAL HA 69 ALA HN 3.00 (# 226:10 Unique 1.89, 2.72 A) &rst ixpk= 226, nxpk= 10, iat=1300,1133, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 68 MET HA 69 ALA HN 3.00 (# 227:10 Unique 2.28, 2.38 A) &rst ixpk= 227, nxpk= 10, iat=1118,1133, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 69 ALA HA 69 ALA HN 3.50 (# 228:10 Unique 2.81, 2.86 A) &rst ixpk= 228, nxpk= 10, iat=1135,1133, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 68 MET HB+ 69 ALA HN 4.00 (# 229:10 Unique 1.87, 3.46 A) &rst ixpk= 229, nxpk= 10, iat= -1,1133, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1120,1121, &end # # 80 VAL HB 69 ALA HN 5.00 (# 230:10 Unique 3.85, 4.80 A) &rst ixpk= 230, nxpk= 10, iat=1302,1133, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 68 MET ME 69 ALA HN 4.00 (# 231:10 Unique 2.98, 4.54 A) &rst ixpk= 231, nxpk= 10, iat= -1,1133, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1127,1128,1129, &end # # 69 ALA MB 69 ALA HN 3.00 (# 232:10 Unique 2.08, 2.92 A) &rst ixpk= 232, nxpk= 10, iat= -1,1133, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1=1137,1138,1139, &end # # 80 VAL MGY 69 ALA HN 5.00 (# 233:10 Unique 3.66, 5.81 A) &rst ixpk= 233, nxpk= 10, iat= -1,1133, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1304,1305,1306,1308,1309,1310, &end # # 71 ASP HA 71 ASP HN 3.50 (# 236:10 Unique 2.74, 2.78 A) &rst ixpk= 236, nxpk= 10, iat=1159,1157, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:237 71 ASP HN 3.00 (# 237:10 Single 0.00, 0.00 ) &rst ixpk= 237, nxpk= 10, iat= -1,1157, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=1161,1162,1150,1151, &end # # 72 ASP HN 71 ASP HN 3.50 (# 238:10 Unique 2.54, 2.72 A) &rst ixpk= 238, nxpk= 10, iat=1169,1157, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 70 PRO HA 71 ASP HN 3.00 (# 240:10 Unique 2.23, 2.35 A) &rst ixpk= 240, nxpk= 10, iat=1153,1157, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 70 PRO HB+ 71 ASP HN 3.00 (# 242:10 Unique 2.18, 3.15 A) &rst ixpk= 242, nxpk= 10, iat= -1,1157, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1150,1151, &end # # 71 ASP HB+ 71 ASP HN 3.00 (# 243:10 Unique 2.09, 2.95 A) &rst ixpk= 243, nxpk= 10, iat= -1,1157, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1161,1162, &end # # 6 ARG HN 5 GLU HN 5.50 (# 244:10 Unique 4.41, 4.47 A) &rst ixpk= 244, nxpk= 10, iat= 73, 58, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 4 VAL HN 5 GLU HN 5.00 (# 245:10 Unique 2.30, 2.61 A) &rst ixpk= 245, nxpk= 10, iat= 42, 58, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 4 VAL HA 5 GLU HN 5.00 (# 247:10 Unique 2.92, 3.05 A) &rst ixpk= 247, nxpk= 10, iat= 44, 58, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 5 GLU HA 5 GLU HN 5.00 (# 248:10 Unique 2.79, 2.84 A) &rst ixpk= 248, nxpk= 10, iat= 60, 58, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 5 GLU HG+ 5 GLU HN 5.00 (# 249:10 Unique 2.14, 3.23 A) &rst ixpk= 249, nxpk= 10, iat= -1, 58, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 65, 66, &end # # 5 GLU HB+ 5 GLU HN 5.50 (# 250:10 Unique 2.37, 3.06 A) &rst ixpk= 250, nxpk= 10, iat= -1, 58, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 62, 63, &end # # 5 GLU HB- 5 GLU HN 5.50 (# 251:10 Unique 2.37, 3.06 A) &rst ixpk= 251, nxpk= 10, iat= -1, 58, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 62, 63, &end # # 0 AMB 10-2:254 79 TYR HN 5.00 (# 254:10 Single 0.00, 0.00 ) &rst ixpk= 254, nxpk= 10, iat= -1,1277, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1287,1292, 528, 533, &end # # 78 MET HA 79 TYR HN 2.80 (# 255:10 Unique 2.14, 2.18 A) &rst ixpk= 255, nxpk= 10, iat=1262,1277, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 78 MET ME 79 TYR HN 5.00 (# 257:10 Unique 3.39, 4.78 A) &rst ixpk= 257, nxpk= 10, iat= -1,1277, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1271,1272,1273, &end # # 68 MET ME 79 TYR HN 4.00 (# 258:10 Unique 1.80, 3.14 A) &rst ixpk= 258, nxpk= 10, iat= -1,1277, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1127,1128,1129, &end # # 79 TYR HD 79 TYR HN 4.00 (# 260:10 Unique 2.77, 4.15 A) &rst ixpk= 260, nxpk= 10, iat= -1,1277, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1285,1294, &end # # 79 TYR HA 79 TYR HN 4.00 (# 261:10 Unique 2.91, 2.92 A) &rst ixpk= 261, nxpk= 10, iat=1279,1277, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 79 TYR HB- 79 TYR HN 4.00 (# 262:10 Unique 2.66, 3.38 A) &rst ixpk= 262, nxpk= 10, iat= -1,1277, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1281,1282, &end # # 69 ALA MB 79 TYR HN 4.00 (# 263:10 Unique 3.24, 5.76 A) &rst ixpk= 263, nxpk= 10, iat= -1,1277, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1137,1138,1139, &end # # 0 AMB 10-2:264 79 TYR HN 4.00 (# 264:10 Single 0.00, 0.00 ) &rst ixpk= 264, nxpk= 10, iat= -1,1277, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16, igr1=1264,1265,1550,1551,1552,1554,1555,1556, &end # # 104 ASP HB- 104 ASP HN 4.00 (# 265:10 Unique 3.03, 3.48 A) &rst ixpk= 265, nxpk= 10, iat= -1,1646, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1650,1651, &end # # 0 AMB 10-2:267 58 ILE HN 4.00 (# 267:10 Single 0.00, 0.00 ) &rst ixpk= 267, nxpk= 10, iat= -1, 958, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 946, 842, 935, &end # # 58 ILE HA 58 ILE HN 3.00 (# 268:10 Unique 2.27, 2.40 A) &rst ixpk= 268, nxpk= 10, iat= 960, 958, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 57 THR HB 58 ILE HN 5.50 (# 269:10 Unique 3.85, 4.33 A) &rst ixpk= 269, nxpk= 10, iat= 948, 958, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:270 58 ILE HN 3.00 (# 270:10 Single 0.00, 0.00 ) &rst ixpk= 270, nxpk= 10, iat= -1, 958, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1= 962, 844, 845, &end # # 58 ILE HG1- 58 ILE HN 4.00 (# 271:10 Unique 2.68, 3.44 A) &rst ixpk= 271, nxpk= 10, iat= -1, 958, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 968, 969, &end # # 57 THR MG2 58 ILE HN 6.00 (# 272:10 Unique 2.84, 4.11 A) &rst ixpk= 272, nxpk= 10, iat= -1, 958, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 950, 951, 952, &end # # 58 ILE HG1+ 58 ILE HN 4.00 (# 273:10 Unique 2.68, 3.44 A) &rst ixpk= 273, nxpk= 10, iat= -1, 958, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 968, 969, &end # # 58 ILE QG2 58 ILE HN 4.00 (# 274:10 Unique 4.22, 4.82 A) &rst ixpk= 274, nxpk= 10, iat= -1, 958, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 964, 965, 966, &end # # 0 AMB 10-2:276 50 LYS HN 4.50 (# 276:10 Single 0.00, 0.00 ) &rst ixpk= 276, nxpk= 10, iat= -1, 818, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1007, 796, &end # # 60 GLU HA 50 LYS HN 3.80 (# 278:10 Unique 2.82, 3.12 A) &rst ixpk= 278, nxpk= 10, iat= 994, 818, r1= 1.30, r2= 1.80, r3= 3.80, r4= 4.30, &end # # 49 LYS HA 50 LYS HN 3.00 (# 280:10 Unique 2.22, 2.23 A) &rst ixpk= 280, nxpk= 10, iat= 798, 818, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 50 LYS HA 50 LYS HN 3.50 (# 281:10 Unique 2.89, 2.91 A) &rst ixpk= 281, nxpk= 10, iat= 820, 818, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:282 50 LYS HN 3.50 (# 282:10 Single 0.00, 0.00 ) &rst ixpk= 282, nxpk= 10, iat= -1, 818, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 981, 982, 800, 801,1011,1012, &end # # 49 LYS HB- 50 LYS HN 4.00 (# 283:10 Unique 3.97, 4.17 A) &rst ixpk= 283, nxpk= 10, iat= -1, 818, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 800, 801, &end # # 0 AMB 10-2:284 50 LYS HN 5.00 (# 284:10 Single 0.00, 0.00 ) &rst ixpk= 284, nxpk= 10, iat= -1, 818, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 803, 804,1014,1015, 757, 758, &end # # 50 LYS HB+ 50 LYS HN 3.00 (# 285:10 Unique 2.40, 2.61 A) &rst ixpk= 285, nxpk= 10, iat= -1, 818, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 822, 823, &end # # 0 AMB 10-2:286 50 LYS HN 4.00 (# 286:10 Single 0.00, 0.00 ) &rst ixpk= 286, nxpk= 10, iat= -1, 818, r1= 1.30, r2= 1.80, r3= 5.53, r4= 6.03, igr1= 971, 972, 973, 825, 826, 825, 826, &end # # 105 VAL HN 104 ASP HN 3.00 (# 287:10 Unique 2.51, 2.74 A) &rst ixpk= 287, nxpk= 10, iat=1658,1646, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 103 ILE HG1+ 104 ASP HN 5.00 (# 288:10 Unique 3.36, 4.43 A) &rst ixpk= 288, nxpk= 10, iat= -1,1646, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1637,1638, &end # # 105 VAL MGX 104 ASP HN 5.00 (# 289:10 Unique 3.69, 5.12 A) &rst ixpk= 289, nxpk= 10, iat= -1,1646, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1664,1665,1666,1668,1669,1670, &end # # 104 ASP HA 104 ASP HN 2.80 (# 291:10 Unique 2.28, 2.28 A) &rst ixpk= 291, nxpk= 10, iat=1648,1646, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 103 ILE HA 104 ASP HN 2.80 (# 292:10 Unique 2.14, 2.19 A) &rst ixpk= 292, nxpk= 10, iat=1629,1646, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 104 ASP HB+ 104 ASP HN 4.00 (# 293:10 Unique 3.03, 3.48 A) &rst ixpk= 293, nxpk= 10, iat= -1,1646, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1650,1651, &end # # 0 AMB 10-2:294 104 ASP HN 4.00 (# 294:10 Single 0.00, 0.00 ) &rst ixpk= 294, nxpk= 10, iat= -1,1646, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1637,1638,1631, &end # # 103 ILE QG2 104 ASP HN 3.00 (# 295:10 Unique 1.92, 3.49 A) &rst ixpk= 295, nxpk= 10, iat= -1,1646, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1=1633,1634,1635, &end # # 0 AMB 10-2:297 13 ARG HN 5.00 (# 297:10 Single 0.00, 0.00 ) &rst ixpk= 297, nxpk= 10, iat= -1, 194, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 126, 111, &end # # 13 ARG HA 13 ARG HN 3.00 (# 298:10 Unique 2.71, 2.72 A) &rst ixpk= 298, nxpk= 10, iat= 196, 194, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:299 13 ARG HN 5.00 (# 299:10 Single 0.00, 0.00 ) &rst ixpk= 299, nxpk= 10, iat= -1, 194, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 241, 242, 166, 167, 113, 114, &end # # 13 ARG HB- 13 ARG HN 4.00 (# 300:10 Unique 2.70, 3.19 A) &rst ixpk= 300, nxpk= 10, iat= -1, 194, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 198, 199, &end # # 13 ARG HG+ 13 ARG HN 3.00 (# 301:10 Unique 1.93, 2.38 A) &rst ixpk= 301, nxpk= 10, iat= -1, 194, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 201, 202, &end # # 14 ILE HN 13 ARG HN 3.00 (# 302:10 Unique 3.26, 3.28 A) &rst ixpk= 302, nxpk= 10, iat= 218, 194, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:304 13 ARG HN 3.50 (# 304:10 Single 0.00, 0.00 ) &rst ixpk= 304, nxpk= 10, iat= -1, 194, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 181, 182, 204, 205, &end # # 13 ARG HB+ 13 ARG HN 3.00 (# 305:10 Unique 2.70, 3.19 A) &rst ixpk= 305, nxpk= 10, iat= -1, 194, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 198, 199, &end # # 13 ARG HG- 13 ARG HN 4.00 (# 306:10 Unique 1.93, 2.38 A) &rst ixpk= 306, nxpk= 10, iat= -1, 194, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 201, 202, &end # # 61 LYS HN 60 GLU HN 5.00 (# 308:10 Unique 4.31, 4.48 A) &rst ixpk= 308, nxpk= 10, iat=1007, 992, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 60 GLU HA 60 GLU HN 3.00 (# 310:10 Unique 2.84, 2.86 A) &rst ixpk= 310, nxpk= 10, iat= 994, 992, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 59 GLU HA 60 GLU HN 3.00 (# 312:10 Unique 2.14, 2.16 A) &rst ixpk= 312, nxpk= 10, iat= 979, 992, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 60 GLU HG+ 60 GLU HN 4.00 (# 313:10 Unique 2.16, 3.16 A) &rst ixpk= 313, nxpk= 10, iat= -1, 992, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 999,1000, &end # # 60 GLU HG- 60 GLU HN 3.00 (# 314:10 Unique 2.16, 3.16 A) &rst ixpk= 314, nxpk= 10, iat= -1, 992, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 999,1000, &end # # 60 GLU HB+ 60 GLU HN 3.00 (# 315:10 Unique 2.20, 2.97 A) &rst ixpk= 315, nxpk= 10, iat= -1, 992, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 996, 997, &end # # 0 AMB 10-2:316 60 GLU HN 5.00 (# 316:10 Single 0.00, 0.00 ) &rst ixpk= 316, nxpk= 10, iat= -1, 992, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1= 964, 965, 966, 822, 823, &end # # 115 ASP HN 116 TRP HN 3.50 (# 317:10 Unique 2.84, 2.95 A) &rst ixpk= 317, nxpk= 10, iat=1795,1807, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 117 LEU HN 116 TRP HN 3.50 (# 318:10 Unique 2.52, 2.74 A) &rst ixpk= 318, nxpk= 10, iat=1831,1807, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:319 116 TRP HN 5.00 (# 319:10 Single 0.00, 0.00 ) &rst ixpk= 319, nxpk= 10, iat= -1,1807, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1850,1871, &end # # 110 GLN HE2+ 116 TRP HN 7.00 (# 321:10 Unique 6.64, 7.00 A) &rst ixpk= 321, nxpk= 10, iat= -1,1807, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1=1736,1737, &end # # 118 TYR HE 116 TRP HN 6.10 (# 322:10 Unique 5.17, 6.52 A) &rst ixpk= 322, nxpk= 10, iat= -1,1807, r1= 1.30, r2= 1.80, r3= 6.85, r4= 7.35, igr1=1860,1865, &end # # 116 TRP HD1 116 TRP HN 5.00 (# 323:10 Unique 3.98, 4.42 A) &rst ixpk= 323, nxpk= 10, iat=1815,1807, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 116 TRP HA 116 TRP HN 3.50 (# 325:10 Unique 2.79, 2.82 A) &rst ixpk= 325, nxpk= 10, iat=1809,1807, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:326 116 TRP HN 3.00 (# 326:10 Single 0.00, 0.00 ) &rst ixpk= 326, nxpk= 10, iat= -1,1807, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1=1799,1800,1768, &end # # 116 TRP HB+ 116 TRP HN 3.00 (# 327:10 Unique 2.12, 2.57 A) &rst ixpk= 327, nxpk= 10, iat= -1,1807, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1811,1812, &end # # 116 TRP HB- 116 TRP HN 3.00 (# 328:10 Unique 2.12, 2.57 A) &rst ixpk= 328, nxpk= 10, iat= -1,1807, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1811,1812, &end # # 115 ASP HB- 116 TRP HN 4.00 (# 329:10 Unique 2.52, 2.98 A) &rst ixpk= 329, nxpk= 10, iat= -1,1807, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1799,1800, &end # # 117 LEU HG 116 TRP HN 5.00 (# 330:10 Unique 4.50, 4.93 A) &rst ixpk= 330, nxpk= 10, iat=1838,1807, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:331 116 TRP HN 4.00 (# 331:10 Single 0.00, 0.00 ) &rst ixpk= 331, nxpk= 10, iat= -1,1807, r1= 1.30, r2= 1.80, r3= 6.41, r4= 6.91, igr1=1840,1841,1842,1844,1845,1846,1550,1551,1552,1554, 1555,1556,1772,1773,1774,1545,1546, &end # # 0 AMB 10-2:332 116 TRP HN 4.00 (# 332:10 Single 0.00, 0.00 ) &rst ixpk= 332, nxpk= 10, iat= -1,1807, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1840,1841,1842,1844,1845,1846, 590, 591, 592, 594, 595, 596, &end # # 12 HIS HB+ 13 ARG HN 3.50 (# 333:10 Unique 2.05, 2.68 A) &rst ixpk= 333, nxpk= 10, iat= -1, 194, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 181, 182, &end # # 0 AMB 10-2:334 13 ARG HN 3.50 (# 334:10 Single 0.00, 0.00 ) &rst ixpk= 334, nxpk= 10, iat= -1, 194, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 177, 237, &end # # 12 HIS HA 13 ARG HN 4.00 (# 335:10 Unique 3.56, 3.57 A) &rst ixpk= 335, nxpk= 10, iat= 179, 194, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 116 TRP HN 115 ASP HN 4.00 (# 337:10 Unique 2.84, 2.95 A) &rst ixpk= 337, nxpk= 10, iat=1807,1795, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 118 TYR HE 115 ASP HN 5.00 (# 338:10 Unique 3.68, 5.21 A) &rst ixpk= 338, nxpk= 10, iat= -1,1795, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1860,1865, &end # # 37 ASP HN 36 LEU HN 3.50 (# 341:10 Unique 2.64, 2.77 A) &rst ixpk= 341, nxpk= 10, iat= 600, 581, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 36 LEU HA 36 LEU HN 3.50 (# 342:10 Unique 2.79, 2.82 A) &rst ixpk= 342, nxpk= 10, iat= 583, 581, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 44 PHE HD 103 ILE HN 4.00 (# 343:10 Unique 3.33, 5.65 A) &rst ixpk= 343, nxpk= 10, iat= -1,1627, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 714, 722, &end # # 103 ILE QG2 103 ILE HN 4.00 (# 344:10 Unique 3.77, 4.43 A) &rst ixpk= 344, nxpk= 10, iat= -1,1627, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1633,1634,1635, &end # # 0 AMB 10-2:345 103 ILE HN 5.00 (# 345:10 Single 0.00, 0.00 ) &rst ixpk= 345, nxpk= 10, iat= -1,1627, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 750,1617, &end # # 46 GLY HA- 103 ILE HN 3.50 (# 346:10 Unique 1.97, 2.89 A) &rst ixpk= 346, nxpk= 10, iat= -1,1627, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 745, 746, &end # # 102 ALA HA 103 ILE HN 2.80 (# 347:10 Unique 2.14, 2.15 A) &rst ixpk= 347, nxpk= 10, iat=1619,1627, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 103 ILE HA 103 ILE HN 3.50 (# 348:10 Unique 2.91, 2.93 A) &rst ixpk= 348, nxpk= 10, iat=1629,1627, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 46 GLY HA+ 103 ILE HN 3.50 (# 349:10 Unique 1.97, 2.89 A) &rst ixpk= 349, nxpk= 10, iat= -1,1627, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 745, 746, &end # # 103 ILE HB 103 ILE HN 2.80 (# 350:10 Unique 2.21, 2.37 A) &rst ixpk= 350, nxpk= 10, iat=1631,1627, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 102 ALA MB 103 ILE HN 3.80 (# 351:10 Unique 3.49, 4.14 A) &rst ixpk= 351, nxpk= 10, iat= -1,1627, r1= 1.30, r2= 1.80, r3= 4.56, r4= 5.06, igr1=1621,1622,1623, &end # # 103 ILE QD1 103 ILE HN 4.00 (# 352:10 Unique 2.23, 3.59 A) &rst ixpk= 352, nxpk= 10, iat= -1,1627, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1640,1641,1642, &end # # 105 VAL MGY 103 ILE HN 4.00 (# 353:10 Unique 2.84, 4.47 A) &rst ixpk= 353, nxpk= 10, iat= -1,1627, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1664,1665,1666,1668,1669,1670, &end # # 23 GLU HN 22 ALA HN 5.00 (# 357:10 Unique 4.24, 4.35 A) &rst ixpk= 357, nxpk= 10, iat= 357, 347, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 21 ASP HN 22 ALA HN 3.00 (# 358:10 Unique 2.01, 2.23 A) &rst ixpk= 358, nxpk= 10, iat= 335, 347, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 21 ASP HA 22 ALA HN 4.00 (# 359:10 Unique 3.49, 3.51 A) &rst ixpk= 359, nxpk= 10, iat= 337, 347, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 22 ALA HA 22 ALA HN 3.00 (# 360:10 Unique 2.71, 2.77 A) &rst ixpk= 360, nxpk= 10, iat= 349, 347, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 19 ILE HA 22 ALA HN 4.00 (# 361:10 Unique 3.81, 3.99 A) &rst ixpk= 361, nxpk= 10, iat= 302, 347, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:362 22 ALA HN 4.00 (# 362:10 Single 0.00, 0.00 ) &rst ixpk= 362, nxpk= 10, iat= -1, 347, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 489, 490, 321, &end # # 21 ASP HB+ 22 ALA HN 5.00 (# 363:10 Unique 2.21, 3.32 A) &rst ixpk= 363, nxpk= 10, iat= -1, 347, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 339, 340, &end # # 21 ASP HB- 22 ALA HN 4.00 (# 364:10 Unique 2.21, 3.32 A) &rst ixpk= 364, nxpk= 10, iat= -1, 347, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 339, 340, &end # # 19 ILE HB 22 ALA HN 4.00 (# 365:10 Unique 2.76, 3.11 A) &rst ixpk= 365, nxpk= 10, iat= 304, 347, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 27 GLU HB+ 22 ALA HN 5.00 (# 366:10 Unique 4.13, 4.73 A) &rst ixpk= 366, nxpk= 10, iat= -1, 347, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 425, 426, &end # # 20 VAL HB 22 ALA HN 5.50 (# 367:10 Unique 3.45, 3.81 A) &rst ixpk= 367, nxpk= 10, iat= 323, 347, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 22 ALA MB 22 ALA HN 3.00 (# 368:10 Unique 2.07, 2.88 A) &rst ixpk= 368, nxpk= 10, iat= -1, 347, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1= 351, 352, 353, &end # # 19 ILE QG2 22 ALA HN 5.00 (# 369:10 Unique 3.80, 4.94 A) &rst ixpk= 369, nxpk= 10, iat= -1, 347, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 306, 307, 308, &end # # 0 AMB 10-2:370 22 ALA HN 4.00 (# 370:10 Single 0.00, 0.00 ) &rst ixpk= 370, nxpk= 10, iat= -1, 347, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 325, 326, 327, 329, 330, 331, 325, 326, 327, 329, 330, 331, &end # # 48 TRP HE1 96 LYS HN 4.00 (# 371:10 Unique 4.85, 5.02 A) &rst ixpk= 371, nxpk= 10, iat= 782,1519, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 48 TRP HZ2 96 LYS HN 4.50 (# 373:10 Unique 3.69, 4.07 A) &rst ixpk= 373, nxpk= 10, iat= 785,1519, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:374 96 LYS HN 5.50 (# 374:10 Single 0.00, 0.00 ) &rst ixpk= 374, nxpk= 10, iat= -1,1519, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 791,1285,1294, &end # # 79 TYR HE 96 LYS HN 5.50 (# 375:10 Unique 5.59, 7.66 A) &rst ixpk= 375, nxpk= 10, iat= -1,1519, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1287,1292, &end # # 95 ALA HA 96 LYS HN 5.50 (# 376:10 Unique 3.39, 3.43 A) &rst ixpk= 376, nxpk= 10, iat=1511,1519, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 96 LYS HA 96 LYS HN 3.00 (# 377:10 Unique 2.27, 2.28 A) &rst ixpk= 377, nxpk= 10, iat=1521,1519, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 99 ASP HB- 96 LYS HN 5.00 (# 378:10 Unique 4.87, 5.48 A) &rst ixpk= 378, nxpk= 10, iat= -1,1519, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1575,1576, &end # # 96 LYS HB+ 96 LYS HN 4.00 (# 379:10 Unique 3.29, 3.82 A) &rst ixpk= 379, nxpk= 10, iat= -1,1519, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1523,1524, &end # # 0 AMB 10-2:380 96 LYS HN 3.00 (# 380:10 Single 0.00, 0.00 ) &rst ixpk= 380, nxpk= 10, iat= -1,1519, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=1529,1530,1523,1524, &end # # 96 LYS HG+ 96 LYS HN 4.00 (# 381:10 Unique 3.15, 4.15 A) &rst ixpk= 381, nxpk= 10, iat= -1,1519, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1526,1527, &end # # 96 LYS HG- 96 LYS HN 4.00 (# 382:10 Unique 3.15, 4.15 A) &rst ixpk= 382, nxpk= 10, iat= -1,1519, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1526,1527, &end # # 95 ALA MB 96 LYS HN 4.80 (# 383:10 Unique 1.82, 2.47 A) &rst ixpk= 383, nxpk= 10, iat= -1,1519, r1= 1.30, r2= 1.80, r3= 5.76, r4= 6.26, igr1=1513,1514,1515, &end # # 114 ALA HN 115 ASP HN 3.50 (# 385:10 Unique 2.71, 2.93 A) &rst ixpk= 385, nxpk= 10, iat=1785,1795, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 112 ALA HA 115 ASP HN 4.00 (# 386:10 Unique 3.54, 3.89 A) &rst ixpk= 386, nxpk= 10, iat=1758,1795, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 111 GLU HA 115 ASP HN 4.50 (# 387:10 Unique 3.56, 3.69 A) &rst ixpk= 387, nxpk= 10, iat=1743,1795, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 114 ALA HA 115 ASP HN 4.00 (# 388:10 Unique 3.52, 3.56 A) &rst ixpk= 388, nxpk= 10, iat=1787,1795, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 115 ASP HB+ 115 ASP HN 3.00 (# 389:10 Unique 2.08, 2.82 A) &rst ixpk= 389, nxpk= 10, iat= -1,1795, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1799,1800, &end # # 0 AMB 10-2:390 115 ASP HN 5.00 (# 390:10 Single 0.00, 0.00 ) &rst ixpk= 390, nxpk= 10, iat= -1,1795, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1811,1812,1854,1855, &end # # 115 ASP HB- 115 ASP HN 3.50 (# 391:10 Unique 2.08, 2.82 A) &rst ixpk= 391, nxpk= 10, iat= -1,1795, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1799,1800, &end # # 114 ALA MB 115 ASP HN 3.00 (# 392:10 Unique 2.42, 3.17 A) &rst ixpk= 392, nxpk= 10, iat= -1,1795, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1=1789,1790,1791, &end # # 112 ALA MB 115 ASP HN 5.00 (# 393:10 Unique 5.21, 5.85 A) &rst ixpk= 393, nxpk= 10, iat= -1,1795, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1760,1761,1762, &end # # 35 TYR HN 36 LEU HN 3.00 (# 396:10 Unique 2.41, 2.51 A) &rst ixpk= 396, nxpk= 10, iat= 560, 581, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 35 TYR HD 36 LEU HN 4.50 (# 397:10 Unique 3.14, 4.63 A) &rst ixpk= 397, nxpk= 10, iat= -1, 581, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 568, 577, &end # # 35 TYR HA 36 LEU HN 4.00 (# 398:10 Unique 3.44, 3.47 A) &rst ixpk= 398, nxpk= 10, iat= 562, 581, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 35 TYR HB+ 36 LEU HN 4.00 (# 399:10 Unique 2.68, 3.58 A) &rst ixpk= 399, nxpk= 10, iat= -1, 581, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 564, 565, &end # # 35 TYR HB- 36 LEU HN 4.00 (# 400:10 Unique 2.68, 3.58 A) &rst ixpk= 400, nxpk= 10, iat= -1, 581, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 564, 565, &end # # 0 AMB 10-2:401 36 LEU HN 4.00 (# 401:10 Single 0.00, 0.00 ) &rst ixpk= 401, nxpk= 10, iat= -1, 581, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 588, 604, 605, &end # # 36 LEU HB- 36 LEU HN 3.80 (# 402:10 Unique 2.07, 2.54 A) &rst ixpk= 402, nxpk= 10, iat= -1, 581, r1= 1.30, r2= 1.80, r3= 4.27, r4= 4.77, igr1= 585, 586, &end # # 68 MET ME 36 LEU HN 5.00 (# 403:10 Unique 4.50, 6.32 A) &rst ixpk= 403, nxpk= 10, iat= -1, 581, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1127,1128,1129, &end # # 36 LEU HB+ 36 LEU HN 3.00 (# 404:10 Unique 2.07, 2.54 A) &rst ixpk= 404, nxpk= 10, iat= -1, 581, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 585, 586, &end # # 36 LEU MDY 36 LEU HN 4.50 (# 405:10 Unique 3.28, 5.03 A) &rst ixpk= 405, nxpk= 10, iat= -1, 581, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 590, 591, 592, 594, 595, 596, &end # # 36 LEU MDX 36 LEU HN 4.00 (# 406:10 Unique 3.28, 5.03 A) &rst ixpk= 406, nxpk= 10, iat= -1, 581, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 590, 591, 592, 594, 595, 596, &end # # 117 LEU HB- 118 TYR HN 4.00 (# 407:10 Unique 2.60, 3.19 A) &rst ixpk= 407, nxpk= 10, iat= -1,1850, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1835,1836, &end # # 0 AMB 10-2:408 0 AMB 10-1:408 4.50 (# 408:10 Double 0.00, 0.00 ) &rst ixpk= 408, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1=1840,1841,1842,1844,1845,1846, 142, 143, igr2=1850,1871, &end # # 117 LEU HN 118 TYR HN 3.50 (# 409:10 Unique 2.70, 2.87 A) &rst ixpk= 409, nxpk= 10, iat=1831,1850, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 118 TYR HA 0 AMB 10-1:410 3.00 (# 410:10 Single 0.00, 0.00 ) &rst ixpk= 410, nxpk= 10, iat=1852, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr2=1850,1871, &end # # 0 AMB 10-2:411 0 AMB 10-1:411 4.00 (# 411:10 Double 0.00, 0.00 ) &rst ixpk= 411, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1833,1799,1800, igr2=1850,1871, &end # # 119 TRP HB- 119 TRP HN 3.00 (# 412:10 Unique 2.08, 2.62 A) &rst ixpk= 412, nxpk= 10, iat= -1,1871, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1875,1876, &end # # 0 AMB 10-2:413 0 AMB 10-1:413 3.50 (# 413:10 Double 0.00, 0.00 ) &rst ixpk= 413, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1=1854,1855,1854,1855, igr2=1871,1850, &end # # 0 AMB 10-2:414 118 TYR HN 3.00 (# 414:10 Single 0.00, 0.00 ) &rst ixpk= 414, nxpk= 10, iat= -1,1850, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=1835,1836,1899,1900, &end # # 117 LEU MDY 0 AMB 10-1:415 6.00 (# 415:10 Single 0.00, 0.00 ) &rst ixpk= 415, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1=1840,1841,1842,1844,1845,1846, igr2=1850,1871, &end # # 118 TYR HE 0 AMB 10-1:416 4.50 (# 416:10 Single 0.00, 0.00 ) &rst ixpk= 416, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1860,1865, igr2=1871,1850, &end # # 119 TRP HA 119 TRP HN 3.50 (# 417:10 Unique 2.74, 2.77 A) &rst ixpk= 417, nxpk= 10, iat=1873,1871, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 120 LEU HN 0 AMB 10-1:419 3.50 (# 419:10 Single 0.00, 0.00 ) &rst ixpk= 419, nxpk= 10, iat=1895, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1871,1850, &end # # 116 TRP HA 0 AMB 10-1:421 4.00 (# 421:10 Single 0.00, 0.00 ) &rst ixpk= 421, nxpk= 10, iat=1809, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr2=1871,1850, &end # # 0 AMB 10-2:422 0 AMB 10-1:422 5.00 (# 422:10 Double 0.00, 0.00 ) &rst ixpk= 422, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.71, r4= 9.21, igr1=1928,1929,1904,1905,1906,1908,1909,1910,1904,1905, 1906,1908,1909,1910, igr2=1871,1850, &end # # 0 AMB 10-2:424 85 ILE HN 3.00 (# 424:10 Single 0.00, 0.00 ) &rst ixpk= 424, nxpk= 10, iat= -1,1367, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1=1386,1059,1355, &end # # 63 VAL HA 85 ILE HN 3.00 (# 425:10 Unique 1.95, 2.11 A) &rst ixpk= 425, nxpk= 10, iat=1045,1367, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 84 ASP HA 85 ILE HN 2.80 (# 426:10 Unique 2.18, 2.20 A) &rst ixpk= 426, nxpk= 10, iat=1357,1367, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 85 ILE HA 85 ILE HN 3.00 (# 428:10 Unique 2.87, 2.89 A) &rst ixpk= 428, nxpk= 10, iat=1369,1367, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 84 ASP HB+ 85 ILE HN 4.50 (# 429:10 Unique 3.88, 4.29 A) &rst ixpk= 429, nxpk= 10, iat= -1,1367, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1359,1360, &end # # 84 ASP HB- 85 ILE HN 4.00 (# 430:10 Unique 3.88, 4.29 A) &rst ixpk= 430, nxpk= 10, iat= -1,1367, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1359,1360, &end # # 0 AMB 10-2:431 85 ILE HN 4.40 (# 431:10 Single 0.00, 0.00 ) &rst ixpk= 431, nxpk= 10, iat= -1,1367, r1= 1.30, r2= 1.80, r3= 5.54, r4= 6.04, igr1=1047, 737, 738, 739, &end # # 85 ILE HB 85 ILE HN 3.00 (# 432:10 Unique 3.60, 3.63 A) &rst ixpk= 432, nxpk= 10, iat=1371,1367, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 85 ILE HG1- 85 ILE HN 3.00 (# 433:10 Unique 1.84, 2.37 A) &rst ixpk= 433, nxpk= 10, iat= -1,1367, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1377,1378, &end # # 85 ILE HG1+ 85 ILE HN 3.00 (# 434:10 Unique 1.84, 2.37 A) &rst ixpk= 434, nxpk= 10, iat= -1,1367, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1377,1378, &end # # 0 AMB 10-2:435 85 ILE HN 4.00 (# 435:10 Single 0.00, 0.00 ) &rst ixpk= 435, nxpk= 10, iat= -1,1367, r1= 1.30, r2= 1.80, r3= 5.77, r4= 6.27, igr1=1373,1374,1375,1049,1050,1051,1053,1054,1055, &end # # 7 ASP HN 6 ARG HN 3.00 (# 441:10 Unique 1.77, 1.93 A) &rst ixpk= 441, nxpk= 10, iat= 97, 73, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 5 GLU HN 6 ARG HN 6.00 (# 442:10 Unique 4.41, 4.47 A) &rst ixpk= 442, nxpk= 10, iat= 58, 73, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 6 ARG HA 6 ARG HN 3.50 (# 444:10 Unique 2.91, 2.94 A) &rst ixpk= 444, nxpk= 10, iat= 75, 73, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 5 GLU HA 6 ARG HN 5.00 (# 445:10 Unique 2.69, 2.72 A) &rst ixpk= 445, nxpk= 10, iat= 60, 73, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 5 GLU HG+ 6 ARG HN 6.00 (# 446:10 Unique 2.45, 3.26 A) &rst ixpk= 446, nxpk= 10, iat= -1, 73, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 65, 66, &end # # 5 GLU HB+ 6 ARG HN 5.00 (# 447:10 Unique 1.85, 2.71 A) &rst ixpk= 447, nxpk= 10, iat= -1, 73, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 62, 63, &end # # 5 GLU HB- 6 ARG HN 5.00 (# 448:10 Unique 1.85, 2.71 A) &rst ixpk= 448, nxpk= 10, iat= -1, 73, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 62, 63, &end # # 6 ARG HB+ 6 ARG HN 4.00 (# 449:10 Unique 2.38, 3.35 A) &rst ixpk= 449, nxpk= 10, iat= -1, 73, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 77, 78, &end # # 6 ARG HG+ 6 ARG HN 5.00 (# 450:10 Unique 1.83, 3.25 A) &rst ixpk= 450, nxpk= 10, iat= -1, 73, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 80, 81, &end # # 6 ARG HD+ 6 ARG HN 4.00 (# 451:10 Unique 1.84, 3.39 A) &rst ixpk= 451, nxpk= 10, iat= -1, 73, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 83, 84, &end # # 6 ARG HD- 6 ARG HN 4.00 (# 452:10 Unique 1.84, 3.39 A) &rst ixpk= 452, nxpk= 10, iat= -1, 73, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 83, 84, &end # # 0 AMB 10-2:455 42 PHE HN 3.00 (# 455:10 Single 0.00, 0.00 ) &rst ixpk= 455, nxpk= 10, iat= -1, 672, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 714, 722, 680, 688, &end # # 42 PHE HB- 42 PHE HN 3.50 (# 456:10 Unique 2.15, 2.86 A) &rst ixpk= 456, nxpk= 10, iat= -1, 672, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 676, 677, &end # # 42 PHE HB+ 42 PHE HN 4.00 (# 457:10 Unique 2.15, 2.86 A) &rst ixpk= 457, nxpk= 10, iat= -1, 672, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 676, 677, &end # # 0 AMB 10-2:458 42 PHE HN 4.50 (# 458:10 Single 0.00, 0.00 ) &rst ixpk= 458, nxpk= 10, iat= -1, 672, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 661, 662, 645, &end # # 43 PRO HA 42 PHE HN 5.00 (# 459:10 Unique 4.51, 4.64 A) &rst ixpk= 459, nxpk= 10, iat= 702, 672, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 42 PHE HA 42 PHE HN 3.00 (# 460:10 Unique 2.55, 2.64 A) &rst ixpk= 460, nxpk= 10, iat= 674, 672, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:461 42 PHE HN 3.00 (# 461:10 Single 0.00, 0.00 ) &rst ixpk= 461, nxpk= 10, iat= -1, 672, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 659, 602, &end # # 41 GLU HG+ 42 PHE HN 5.00 (# 462:10 Unique 3.13, 3.84 A) &rst ixpk= 462, nxpk= 10, iat= -1, 672, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 664, 665, &end # # 0 AMB 10-2:463 42 PHE HN 5.00 (# 463:10 Single 0.00, 0.00 ) &rst ixpk= 463, nxpk= 10, iat= -1, 672, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 661, 662,1662, &end # # 31 GLY HN 32 TRP HN 3.50 (# 464:10 Unique 2.81, 2.88 A) &rst ixpk= 464, nxpk= 10, iat= 487, 494, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 32 TRP HD1 32 TRP HN 3.50 (# 467:10 Unique 2.23, 2.57 A) &rst ixpk= 467, nxpk= 10, iat= 502, 494, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:468 32 TRP HN 3.00 (# 468:10 Single 0.00, 0.00 ) &rst ixpk= 468, nxpk= 10, iat= -1, 494, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1= 489, 490, 496, &end # # 31 GLY HA- 32 TRP HN 3.50 (# 469:10 Unique 2.52, 3.09 A) &rst ixpk= 469, nxpk= 10, iat= -1, 494, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 489, 490, &end # # 32 TRP HB+ 32 TRP HN 3.00 (# 470:10 Unique 2.19, 2.91 A) &rst ixpk= 470, nxpk= 10, iat= -1, 494, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 498, 499, &end # # 32 TRP HB- 32 TRP HN 3.80 (# 471:10 Unique 2.19, 2.91 A) &rst ixpk= 471, nxpk= 10, iat= -1, 494, r1= 1.30, r2= 1.80, r3= 4.27, r4= 4.77, igr1= 498, 499, &end # # 0 AMB 10-2:472 32 TRP HN 4.00 (# 472:10 Single 0.00, 0.00 ) &rst ixpk= 472, nxpk= 10, iat= -1, 494, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 462, 522, 523, &end # # 78 MET ME 32 TRP HN 6.00 (# 473:10 Unique 3.53, 5.21 A) &rst ixpk= 473, nxpk= 10, iat= -1, 494, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1=1271,1272,1273, &end # # 0 AMB 10-2:474 32 TRP HN 6.00 (# 474:10 Single 0.00, 0.00 ) &rst ixpk= 474, nxpk= 10, iat= -1, 494, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1=1267,1268, 590, 591, 592, 594, 595, 596, &end # # 18 ILE QG2 32 TRP HN 6.00 (# 475:10 Unique 3.07, 3.92 A) &rst ixpk= 475, nxpk= 10, iat= -1, 494, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 287, 288, 289, &end # # 23 GLU HA 23 GLU HN 4.00 (# 477:10 Unique 2.94, 2.95 A) &rst ixpk= 477, nxpk= 10, iat= 359, 357, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:478 23 GLU HN 4.00 (# 478:10 Single 0.00, 0.00 ) &rst ixpk= 478, nxpk= 10, iat= -1, 357, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 364, 365, 428, 429, &end # # 0 AMB 10-2:479 23 GLU HN 3.00 (# 479:10 Single 0.00, 0.00 ) &rst ixpk= 479, nxpk= 10, iat= -1, 357, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 361, 362, 425, 426, &end # # 23 GLU HB- 23 GLU HN 3.50 (# 480:10 Unique 2.59, 3.25 A) &rst ixpk= 480, nxpk= 10, iat= -1, 357, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 361, 362, &end # # 24 ASP HN 23 GLU HN 2.80 (# 481:10 Unique 1.81, 1.85 A) &rst ixpk= 481, nxpk= 10, iat= 372, 357, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 22 ALA HA 23 GLU HN 2.80 (# 482:10 Unique 2.15, 2.17 A) &rst ixpk= 482, nxpk= 10, iat= 349, 357, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 22 ALA MB 23 GLU HN 4.00 (# 483:10 Unique 3.74, 4.19 A) &rst ixpk= 483, nxpk= 10, iat= -1, 357, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 351, 352, 353, &end # # 22 ALA HN 21 ASP HN 3.00 (# 484:10 Unique 2.01, 2.23 A) &rst ixpk= 484, nxpk= 10, iat= 347, 335, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 20 VAL HN 21 ASP HN 4.50 (# 485:10 Unique 3.90, 4.00 A) &rst ixpk= 485, nxpk= 10, iat= 319, 335, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 21 ASP HA 21 ASP HN 3.00 (# 486:10 Unique 2.76, 2.91 A) &rst ixpk= 486, nxpk= 10, iat= 337, 335, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 20 VAL HA 21 ASP HN 4.00 (# 487:10 Unique 3.46, 3.53 A) &rst ixpk= 487, nxpk= 10, iat= 321, 335, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 21 ASP HB+ 21 ASP HN 3.50 (# 488:10 Unique 2.35, 2.76 A) &rst ixpk= 488, nxpk= 10, iat= -1, 335, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 339, 340, &end # # 21 ASP HB- 21 ASP HN 3.50 (# 489:10 Unique 2.35, 2.76 A) &rst ixpk= 489, nxpk= 10, iat= -1, 335, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 339, 340, &end # # 20 VAL HB 21 ASP HN 4.50 (# 490:10 Unique 1.80, 1.87 A) &rst ixpk= 490, nxpk= 10, iat= 323, 335, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 22 ALA MB 21 ASP HN 5.00 (# 491:10 Unique 3.80, 4.89 A) &rst ixpk= 491, nxpk= 10, iat= -1, 335, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 351, 352, 353, &end # # 0 AMB 10-2:492 21 ASP HN 3.00 (# 492:10 Single 0.00, 0.00 ) &rst ixpk= 492, nxpk= 10, iat= -1, 335, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1= 325, 326, 327, 329, 330, 331, 325, 326, 327, 329, 330, 331, &end # # 98 SER HN 99 ASP HN 3.00 (# 496:10 Unique 2.34, 2.49 A) &rst ixpk= 496, nxpk= 10, iat=1560,1571, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 48 TRP HD1 99 ASP HN 5.50 (# 497:10 Unique 5.19, 5.37 A) &rst ixpk= 497, nxpk= 10, iat= 780,1571, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 99 ASP HA 99 ASP HN 3.00 (# 498:10 Unique 2.81, 2.84 A) &rst ixpk= 498, nxpk= 10, iat=1573,1571, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 98 SER HA 99 ASP HN 4.00 (# 500:10 Unique 3.46, 3.49 A) &rst ixpk= 500, nxpk= 10, iat=1562,1571, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 99 ASP HB+ 99 ASP HN 3.00 (# 501:10 Unique 3.00, 3.29 A) &rst ixpk= 501, nxpk= 10, iat= -1,1571, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1575,1576, &end # # 99 ASP HB- 99 ASP HN 3.50 (# 502:10 Unique 3.00, 3.29 A) &rst ixpk= 502, nxpk= 10, iat= -1,1571, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1575,1576, &end # # 100 ILE HB 99 ASP HN 4.00 (# 503:10 Unique 3.26, 3.32 A) &rst ixpk= 503, nxpk= 10, iat=1587,1571, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:505 99 ASP HN 4.00 (# 505:10 Single 0.00, 0.00 ) &rst ixpk= 505, nxpk= 10, iat= -1,1571, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1529,1530,1523,1524, &end # # 96 LYS HG+ 99 ASP HN 5.00 (# 506:10 Unique 5.78, 6.42 A) &rst ixpk= 506, nxpk= 10, iat= -1,1571, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1526,1527, &end # # 0 AMB 10-2:507 99 ASP HN 5.00 (# 507:10 Single 0.00, 0.00 ) &rst ixpk= 507, nxpk= 10, iat= -1,1571, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1593,1594, 803, 804, &end # # 100 ILE HG1+ 99 ASP HN 5.00 (# 508:10 Unique 4.86, 5.67 A) &rst ixpk= 508, nxpk= 10, iat= -1,1571, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1593,1594, &end # # 0 AMB 10-2:509 99 ASP HN 5.00 (# 509:10 Single 0.00, 0.00 ) &rst ixpk= 509, nxpk= 10, iat= -1,1571, r1= 1.30, r2= 1.80, r3= 7.76, r4= 8.26, igr1=1840,1841,1842,1844,1845,1846,1545,1546,1550,1551, 1552,1554,1555,1556, &end # # 0 AMB 10-2:510 99 ASP HN 5.00 (# 510:10 Single 0.00, 0.00 ) &rst ixpk= 510, nxpk= 10, iat= -1,1571, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1=1589,1590,1591,1550,1551,1552,1554,1555,1556, &end # # 0 AMB 10-2:511 99 ASP HN 6.00 (# 511:10 Single 0.00, 0.00 ) &rst ixpk= 511, nxpk= 10, iat= -1,1571, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1513,1514,1515,1596,1597,1598, &end # # 0 AMB 10-2:513 0 AMB 10-1:513 4.00 (# 513:10 Double 0.00, 0.00 ) &rst ixpk= 513, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1007,1090, igr2=1029,1345, &end # # 0 AMB 10-2:514 0 AMB 10-1:514 3.50 (# 514:10 Double 0.00, 0.00 ) &rst ixpk= 514, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.14, r4= 5.64, igr1=1349,1350,1351,1014,1015, igr2=1345,1029, &end # # 82 VAL MGX 83 ALA HN 4.00 (# 515:10 Unique 1.96, 3.79 A) &rst ixpk= 515, nxpk= 10, iat= -1,1345, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1335,1336,1337,1339,1340,1341, &end # # 62 THR HA 62 THR HN 3.00 (# 516:10 Unique 2.80, 2.82 A) &rst ixpk= 516, nxpk= 10, iat=1031,1029, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:517 0 AMB 10-1:517 4.00 (# 517:10 Double 0.00, 0.00 ) &rst ixpk= 517, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1011,1012,1371, igr2=1029,1345, &end # # 0 AMB 10-2:519 0 AMB 10-1:519 4.00 (# 519:10 Double 0.00, 0.00 ) &rst ixpk= 519, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.21, r4= 6.71, igr1=1035,1036,1037,1377,1378,1377,1378, igr2=1029,1345, &end # # 62 THR HB 62 THR HN 3.00 (# 521:10 Unique 2.68, 2.79 A) &rst ixpk= 521, nxpk= 10, iat=1033,1029, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 24 ASP HA 26 GLU HN 4.70 (# 522:10 Unique 3.94, 4.16 A) &rst ixpk= 522, nxpk= 10, iat= 374, 406, r1= 1.30, r2= 1.80, r3= 4.70, r4= 5.20, &end # # 25 LYS HA 26 GLU HN 4.00 (# 524:10 Unique 3.42, 3.49 A) &rst ixpk= 524, nxpk= 10, iat= 386, 406, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 24 ASP HB+ 26 GLU HN 4.00 (# 525:10 Unique 2.11, 3.06 A) &rst ixpk= 525, nxpk= 10, iat= -1, 406, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 376, 377, &end # # 27 GLU HG- 26 GLU HN 4.00 (# 526:10 Unique 3.81, 4.72 A) &rst ixpk= 526, nxpk= 10, iat= -1, 406, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 428, 429, &end # # 26 GLU HG+ 26 GLU HN 3.00 (# 527:10 Unique 2.47, 3.13 A) &rst ixpk= 527, nxpk= 10, iat= -1, 406, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 413, 414, &end # # 26 GLU HB- 26 GLU HN 4.00 (# 528:10 Unique 2.32, 3.02 A) &rst ixpk= 528, nxpk= 10, iat= -1, 406, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 410, 411, &end # # 0 AMB 10-2:529 26 GLU HN 3.80 (# 529:10 Single 0.00, 0.00 ) &rst ixpk= 529, nxpk= 10, iat= -1, 406, r1= 1.30, r2= 1.80, r3= 4.79, r4= 5.29, igr1= 391, 392, 394, 395, &end # # 25 LYS HG- 26 GLU HN 4.50 (# 530:10 Unique 1.90, 2.98 A) &rst ixpk= 530, nxpk= 10, iat= -1, 406, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 391, 392, &end # # 27 GLU HN 26 GLU HN 3.00 (# 531:10 Unique 2.46, 2.53 A) &rst ixpk= 531, nxpk= 10, iat= 421, 406, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 26 GLU HA 26 GLU HN 3.00 (# 532:10 Unique 2.87, 2.91 A) &rst ixpk= 532, nxpk= 10, iat= 408, 406, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 65 VAL HA 83 ALA HN 5.00 (# 534:10 Unique 3.89, 4.34 A) &rst ixpk= 534, nxpk= 10, iat=1076,1345, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 63 VAL HB 83 ALA HN 3.00 (# 535:10 Unique 2.57, 2.90 A) &rst ixpk= 535, nxpk= 10, iat=1047,1345, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 82 VAL HB 83 ALA HN 4.50 (# 536:10 Unique 2.03, 3.19 A) &rst ixpk= 536, nxpk= 10, iat=1333,1345, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 63 VAL MGY 83 ALA HN 4.00 (# 537:10 Unique 2.28, 4.95 A) &rst ixpk= 537, nxpk= 10, iat= -1,1345, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1049,1050,1051,1053,1054,1055, &end # # 0 AMB 10-2:538 83 ALA HN 4.00 (# 538:10 Single 0.00, 0.00 ) &rst ixpk= 538, nxpk= 10, iat= -1,1345, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1099,1100,1101,1103,1104,1105,1099,1100,1101,1103, 1104,1105, &end # # 82 VAL MGY 83 ALA HN 4.00 (# 539:10 Unique 1.96, 3.79 A) &rst ixpk= 539, nxpk= 10, iat= -1,1345, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1335,1336,1337,1339,1340,1341, &end # # 0 AMB 10-2:540 35 TYR HN 3.00 (# 540:10 Single 0.00, 0.00 ) &rst ixpk= 540, nxpk= 10, iat= -1, 560, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 581, 539, &end # # 0 AMB 10-2:541 35 TYR HN 5.00 (# 541:10 Single 0.00, 0.00 ) &rst ixpk= 541, nxpk= 10, iat= -1, 560, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 518, 600, &end # # 34 TYR HD 35 TYR HN 5.00 (# 542:10 Unique 4.62, 4.96 A) &rst ixpk= 542, nxpk= 10, iat= -1, 560, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 547, 556, &end # # 35 TYR HD 35 TYR HN 4.20 (# 543:10 Unique 1.72, 3.57 A) &rst ixpk= 543, nxpk= 10, iat= -1, 560, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 568, 577, &end # # 35 TYR HA 35 TYR HN 3.00 (# 544:10 Unique 2.80, 2.85 A) &rst ixpk= 544, nxpk= 10, iat= 562, 560, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 34 TYR HA 35 TYR HN 4.00 (# 545:10 Unique 3.56, 3.57 A) &rst ixpk= 545, nxpk= 10, iat= 541, 560, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:546 35 TYR HN 4.00 (# 546:10 Single 0.00, 0.00 ) &rst ixpk= 546, nxpk= 10, iat= -1, 560, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 496, 489, 490, &end # # 34 TYR HB+ 35 TYR HN 3.00 (# 547:10 Unique 2.40, 2.75 A) &rst ixpk= 547, nxpk= 10, iat= -1, 560, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 543, 544, &end # # 0 AMB 10-2:548 35 TYR HN 3.00 (# 548:10 Single 0.00, 0.00 ) &rst ixpk= 548, nxpk= 10, iat= -1, 560, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 564, 565, 543, 544, &end # # 0 AMB 10-2:549 35 TYR HN 6.00 (# 549:10 Single 0.00, 0.00 ) &rst ixpk= 549, nxpk= 10, iat= -1, 560, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 604, 605, 588, &end # # 36 LEU MDY 35 TYR HN 6.50 (# 550:10 Unique 5.15, 7.25 A) &rst ixpk= 550, nxpk= 10, iat= -1, 560, r1= 1.30, r2= 1.80, r3= 8.76, r4= 9.26, igr1= 590, 591, 592, 594, 595, 596, &end # # 18 ILE QG2 35 TYR HN 6.50 (# 551:10 Unique 4.30, 5.28 A) &rst ixpk= 551, nxpk= 10, iat= -1, 560, r1= 1.30, r2= 1.80, r3= 7.81, r4= 8.31, igr1= 287, 288, 289, &end # # 9 THR HN 10 ARG HN 3.00 (# 552:10 Unique 2.58, 2.61 A) &rst ixpk= 552, nxpk= 10, iat= 124, 138, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 9 THR HB 10 ARG HN 3.20 (# 554:10 Unique 4.06, 4.12 A) &rst ixpk= 554, nxpk= 10, iat= 128, 138, r1= 1.30, r2= 1.80, r3= 3.20, r4= 3.70, &end # # 0 AMB 10-2:555 10 ARG HN 4.00 (# 555:10 Single 0.00, 0.00 ) &rst ixpk= 555, nxpk= 10, iat= -1, 138, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 111, 126, &end # # 10 ARG HA 10 ARG HN 3.50 (# 556:10 Unique 2.94, 2.94 A) &rst ixpk= 556, nxpk= 10, iat= 140, 138, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 9 THR MG2 10 ARG HN 4.20 (# 558:10 Unique 2.45, 3.79 A) &rst ixpk= 558, nxpk= 10, iat= -1, 138, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 130, 131, 132, &end # # 10 ARG HB- 10 ARG HN 3.50 (# 559:10 Unique 2.31, 2.79 A) &rst ixpk= 559, nxpk= 10, iat= -1, 138, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 142, 143, &end # # 11 GLU HN 10 ARG HN 3.00 (# 560:10 Unique 2.42, 2.49 A) &rst ixpk= 560, nxpk= 10, iat= 162, 138, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 13 ARG HG- 10 ARG HN 6.00 (# 562:10 Unique 3.76, 4.65 A) &rst ixpk= 562, nxpk= 10, iat= -1, 138, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 201, 202, &end # # 29 ALA HN 28 ARG HN 3.50 (# 563:10 Unique 2.84, 2.95 A) &rst ixpk= 563, nxpk= 10, iat= 460, 436, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:564 28 ARG HN 4.00 (# 564:10 Single 0.00, 0.00 ) &rst ixpk= 564, nxpk= 10, iat= -1, 436, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 386, 349, &end # # 28 ARG HA 28 ARG HN 3.50 (# 565:10 Unique 2.75, 2.77 A) &rst ixpk= 565, nxpk= 10, iat= 438, 436, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 25 LYS HE+ 28 ARG HN 7.00 (# 567:10 Unique 5.37, 6.36 A) &rst ixpk= 567, nxpk= 10, iat= -1, 436, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 397, 398, &end # # 0 AMB 10-2:568 28 ARG HN 5.00 (# 568:10 Single 0.00, 0.00 ) &rst ixpk= 568, nxpk= 10, iat= -1, 436, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 428, 429, 462, &end # # 0 AMB 10-2:569 28 ARG HN 3.00 (# 569:10 Single 0.00, 0.00 ) &rst ixpk= 569, nxpk= 10, iat= -1, 436, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 440, 441, 425, 426, &end # # 0 AMB 10-2:570 28 ARG HN 5.00 (# 570:10 Single 0.00, 0.00 ) &rst ixpk= 570, nxpk= 10, iat= -1, 436, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 391, 392, 394, 395,1211,1212, &end # # 22 ALA MB 28 ARG HN 4.00 (# 572:10 Unique 3.32, 4.30 A) &rst ixpk= 572, nxpk= 10, iat= -1, 436, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 351, 352, 353, &end # # 29 ALA MB 28 ARG HN 5.00 (# 573:10 Unique 4.70, 5.64 A) &rst ixpk= 573, nxpk= 10, iat= -1, 436, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 464, 465, 466, &end # # 90 ASP HN 91 ASP HN 3.00 (# 575:10 Unique 1.86, 2.33 A) &rst ixpk= 575, nxpk= 10, iat=1434,1446, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 92 VAL HN 91 ASP HN 4.40 (# 576:10 Unique 4.52, 4.56 A) &rst ixpk= 576, nxpk= 10, iat=1458,1446, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 0 AMB 10-2:577 91 ASP HN 3.00 (# 577:10 Single 0.00, 0.00 ) &rst ixpk= 577, nxpk= 10, iat= -1,1446, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1448,1436, &end # # 91 ASP HB+ 91 ASP HN 3.00 (# 578:10 Unique 2.20, 2.94 A) &rst ixpk= 578, nxpk= 10, iat= -1,1446, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1450,1451, &end # # 88 LYS HB- 91 ASP HN 4.00 (# 579:10 Unique 2.15, 2.90 A) &rst ixpk= 579, nxpk= 10, iat= -1,1446, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1404,1405, &end # # 0 AMB 10-2:580 91 ASP HN 4.50 (# 580:10 Single 0.00, 0.00 ) &rst ixpk= 580, nxpk= 10, iat= -1,1446, r1= 1.30, r2= 1.80, r3= 5.88, r4= 6.38, igr1=1407,1408,1349,1350,1351, &end # # 0 AMB 10-2:581 91 ASP HN 5.00 (# 581:10 Single 0.00, 0.00 ) &rst ixpk= 581, nxpk= 10, iat= -1,1446, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1464,1465,1466,1468,1469,1470,1464,1465,1466,1468, 1469,1470, &end # # 114 ALA HN 112 ALA HN 5.00 (# 582:10 Unique 4.34, 4.53 A) &rst ixpk= 582, nxpk= 10, iat=1785,1756, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 111 GLU HN 112 ALA HN 3.00 (# 583:10 Unique 2.87, 3.00 A) &rst ixpk= 583, nxpk= 10, iat=1741,1756, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 112 ALA HA 112 ALA HN 3.50 (# 584:10 Unique 2.75, 2.77 A) &rst ixpk= 584, nxpk= 10, iat=1758,1756, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:585 112 ALA HN 4.20 (# 585:10 Single 0.00, 0.00 ) &rst ixpk= 585, nxpk= 10, iat= -1,1756, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1726,1768, 640, &end # # 109 THR HA 112 ALA HN 4.50 (# 586:10 Unique 3.79, 3.89 A) &rst ixpk= 586, nxpk= 10, iat=1712,1756, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:587 112 ALA HN 4.20 (# 587:10 Single 0.00, 0.00 ) &rst ixpk= 587, nxpk= 10, iat= -1,1756, r1= 1.30, r2= 1.80, r3= 5.29, r4= 5.79, igr1=1748,1749,1731,1732, &end # # 111 GLU HB+ 112 ALA HN 3.00 (# 588:10 Unique 2.40, 2.91 A) &rst ixpk= 588, nxpk= 10, iat= -1,1756, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1745,1746, &end # # 113 ILE HB 112 ALA HN 5.00 (# 589:10 Unique 4.94, 4.99 A) &rst ixpk= 589, nxpk= 10, iat=1770,1756, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 114 ALA MB 112 ALA HN 5.00 (# 590:10 Unique 5.04, 6.24 A) &rst ixpk= 590, nxpk= 10, iat= -1,1756, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1789,1790,1791, &end # # 112 ALA MB 112 ALA HN 3.00 (# 591:10 Unique 2.06, 2.88 A) &rst ixpk= 591, nxpk= 10, iat= -1,1756, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1=1760,1761,1762, &end # # 39 THR MG2 112 ALA HN 4.00 (# 593:10 Unique 3.65, 4.41 A) &rst ixpk= 593, nxpk= 10, iat= -1,1756, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 630, 631, 632, &end # # 63 VAL HA 64 GLU HN 3.00 (# 597:10 Unique 2.33, 2.47 A) &rst ixpk= 597, nxpk= 10, iat=1045,1059, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 63 VAL HB 64 GLU HN 3.00 (# 598:10 Unique 2.05, 2.30 A) &rst ixpk= 598, nxpk= 10, iat=1047,1059, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 64 GLU HB+ 64 GLU HN 3.00 (# 599:10 Unique 2.51, 2.89 A) &rst ixpk= 599, nxpk= 10, iat= -1,1059, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1063,1064, &end # # 64 GLU HB- 64 GLU HN 3.00 (# 600:10 Unique 2.51, 2.89 A) &rst ixpk= 600, nxpk= 10, iat= -1,1059, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1063,1064, &end # # 0 AMB 10-2:601 64 GLU HN 5.00 (# 601:10 Single 0.00, 0.00 ) &rst ixpk= 601, nxpk= 10, iat= -1,1059, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1=1373,1374,1375,1049,1050,1051,1053,1054,1055, &end # # 63 VAL MGX 64 GLU HN 4.00 (# 602:10 Unique 2.69, 4.25 A) &rst ixpk= 602, nxpk= 10, iat= -1,1059, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1049,1050,1051,1053,1054,1055, &end # # 115 ASP HN 114 ALA HN 3.50 (# 603:10 Unique 2.71, 2.93 A) &rst ixpk= 603, nxpk= 10, iat=1795,1785, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 113 ILE HN 114 ALA HN 3.00 (# 604:10 Unique 2.92, 2.99 A) &rst ixpk= 604, nxpk= 10, iat=1766,1785, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 111 GLU HA 114 ALA HN 4.50 (# 606:10 Unique 3.85, 3.91 A) &rst ixpk= 606, nxpk= 10, iat=1743,1785, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 114 ALA HA 114 ALA HN 3.00 (# 607:10 Unique 2.74, 2.77 A) &rst ixpk= 607, nxpk= 10, iat=1787,1785, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:608 114 ALA HN 4.00 (# 608:10 Single 0.00, 0.00 ) &rst ixpk= 608, nxpk= 10, iat= -1,1785, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1768,1726, &end # # 0 AMB 10-2:609 0 AMB 10-1:609 3.00 (# 609:10 Double 0.00, 0.00 ) &rst ixpk= 609, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, igr1=1789,1790,1791,1318,1319, igr2=1785,1314, &end # # 66 LEU HB- 81 GLU HN 6.00 (# 610:10 Unique 3.21, 4.56 A) &rst ixpk= 610, nxpk= 10, iat= -1,1314, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1=1094,1095, &end # # 113 ILE HN 112 ALA HN 3.00 (# 615:10 Unique 2.87, 2.96 A) &rst ixpk= 615, nxpk= 10, iat=1766,1756, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 111 GLU HA 112 ALA HN 4.00 (# 617:10 Unique 3.52, 3.56 A) &rst ixpk= 617, nxpk= 10, iat=1743,1756, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:618 112 ALA HN 5.00 (# 618:10 Single 0.00, 0.00 ) &rst ixpk= 618, nxpk= 10, iat= -1,1756, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 647, 648, 649, 651, 652, 653,1776,1777, &end # # 0 AMB 10-2:619 112 ALA HN 5.00 (# 619:10 Single 0.00, 0.00 ) &rst ixpk= 619, nxpk= 10, iat= -1,1756, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1=1779,1780,1781,1664,1665,1666,1668,1669,1670, &end # # 0 AMB 10-2:620 112 ALA HN 5.00 (# 620:10 Single 0.00, 0.00 ) &rst ixpk= 620, nxpk= 10, iat= -1,1756, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1776,1777,1728,1729, &end # # 28 ARG HN 29 ALA HN 3.50 (# 621:10 Unique 2.84, 2.95 A) &rst ixpk= 621, nxpk= 10, iat= 436, 460, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 30 MET HN 29 ALA HN 3.50 (# 622:10 Unique 2.63, 2.69 A) &rst ixpk= 622, nxpk= 10, iat= 470, 460, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 25 LYS HA 29 ALA HN 5.00 (# 625:10 Unique 4.77, 5.01 A) &rst ixpk= 625, nxpk= 10, iat= 386, 460, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:626 29 ALA HN 4.00 (# 626:10 Single 0.00, 0.00 ) &rst ixpk= 626, nxpk= 10, iat= -1, 460, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 408, 423, &end # # 28 ARG HA 29 ALA HN 4.00 (# 627:10 Unique 3.56, 3.57 A) &rst ixpk= 627, nxpk= 10, iat= 438, 460, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:628 29 ALA HN 5.20 (# 628:10 Single 0.00, 0.00 ) &rst ixpk= 628, nxpk= 10, iat= -1, 460, r1= 1.30, r2= 1.80, r3= 6.55, r4= 7.05, igr1=2002,2003, 522, 523, &end # # 29 ALA HA 29 ALA HN 3.50 (# 629:10 Unique 2.76, 2.79 A) &rst ixpk= 629, nxpk= 10, iat= 462, 460, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:630 29 ALA HN 5.00 (# 630:10 Single 0.00, 0.00 ) &rst ixpk= 630, nxpk= 10, iat= -1, 460, r1= 1.30, r2= 1.80, r3= 6.92, r4= 7.42, igr1=1271,1272,1273, 410, 411, 425, 426, &end # # 25 LYS HB+ 29 ALA HN 5.00 (# 631:10 Unique 5.95, 6.67 A) &rst ixpk= 631, nxpk= 10, iat= -1, 460, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 388, 389, &end # # 30 MET ME 29 ALA HN 5.00 (# 632:10 Unique 3.94, 4.77 A) &rst ixpk= 632, nxpk= 10, iat= -1, 460, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 481, 482, 483, &end # # 29 ALA MB 29 ALA HN 3.00 (# 633:10 Unique 2.07, 2.88 A) &rst ixpk= 633, nxpk= 10, iat= -1, 460, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1= 464, 465, 466, &end # # 0 AMB 10-2:634 29 ALA HN 5.00 (# 634:10 Single 0.00, 0.00 ) &rst ixpk= 634, nxpk= 10, iat= -1, 460, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1=1211,1212, 394, 395, 391, 392,1236,1237, &end # # 85 ILE HG1+ 64 GLU HN 5.00 (# 635:10 Unique 3.21, 4.54 A) &rst ixpk= 635, nxpk= 10, iat= -1,1059, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1377,1378, &end # # 69 ALA HN 81 GLU HN 4.00 (# 636:10 Unique 2.84, 3.90 A) &rst ixpk= 636, nxpk= 10, iat=1133,1314, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 67 GLY HN 81 GLU HN 4.00 (# 637:10 Unique 3.18, 3.65 A) &rst ixpk= 637, nxpk= 10, iat=1109,1314, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 80 VAL HA 81 GLU HN 3.00 (# 638:10 Unique 2.19, 2.27 A) &rst ixpk= 638, nxpk= 10, iat=1300,1314, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 68 MET HA 81 GLU HN 3.50 (# 639:10 Unique 1.91, 2.88 A) &rst ixpk= 639, nxpk= 10, iat=1118,1314, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:640 0 AMB 10-1:640 5.00 (# 640:10 Double 0.00, 0.00 ) &rst ixpk= 640, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1137,1138,1139,1621,1622,1623, igr2=1314,1785, &end # # 0 AMB 10-2:641 0 AMB 10-1:641 3.20 (# 641:10 Double 0.00, 0.00 ) &rst ixpk= 641, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.43, r4= 5.93, igr1=1304,1305,1306,1308,1309,1310,1840,1841,1842,1844, 1845,1846, igr2=1314,1785, &end # # 0 AMB 10-2:642 81 GLU HN 5.00 (# 642:10 Single 0.00, 0.00 ) &rst ixpk= 642, nxpk= 10, iat= -1,1314, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1464,1465,1466,1468,1469,1470,1464,1465,1466,1468, 1469,1470, &end # # 82 VAL MGY 81 GLU HN 6.00 (# 643:10 Unique 4.27, 6.68 A) &rst ixpk= 643, nxpk= 10, iat= -1,1314, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1335,1336,1337,1339,1340,1341, &end # # 80 VAL HB 81 GLU HN 3.00 (# 644:10 Unique 2.46, 2.87 A) &rst ixpk= 644, nxpk= 10, iat=1302,1314, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:645 81 GLU HN 4.50 (# 645:10 Single 0.00, 0.00 ) &rst ixpk= 645, nxpk= 10, iat= -1,1314, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1133,1116, &end # # 81 GLU HG- 81 GLU HN 4.00 (# 646:10 Unique 2.79, 3.47 A) &rst ixpk= 646, nxpk= 10, iat= -1,1314, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1321,1322, &end # # 0 AMB 10-2:647 0 AMB 10-1:647 3.00 (# 647:10 Double 0.00, 0.00 ) &rst ixpk= 647, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1=1772,1773,1774,1501,1502,1503, igr2=1785,1314, &end # # 0 AMB 10-2:648 0 AMB 10-1:648 4.20 (# 648:10 Double 0.00, 0.00 ) &rst ixpk= 648, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.80, r4= 7.30, igr1=1776,1777,1078, 647, 648, 649, 651, 652, 653, igr2=1785,1314, &end # # 0 AMB 10-2:649 0 AMB 10-1:649 4.00 (# 649:10 Double 0.00, 0.00 ) &rst ixpk= 649, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.48, r4= 6.98, igr1=1779,1780,1781,1099,1100,1101,1103,1104,1105, igr2=1785,1314, &end # # 99 ASP HA 100 ILE HN 3.20 (# 652:10 Unique 2.43, 2.46 A) &rst ixpk= 652, nxpk= 10, iat=1573,1583, r1= 1.30, r2= 1.80, r3= 3.20, r4= 3.70, &end # # 98 SER HA 100 ILE HN 5.00 (# 653:10 Unique 5.21, 5.31 A) &rst ixpk= 653, nxpk= 10, iat=1562,1583, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 100 ILE HB 100 ILE HN 3.00 (# 654:10 Unique 2.78, 2.92 A) &rst ixpk= 654, nxpk= 10, iat=1587,1583, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 100 ILE HG1- 100 ILE HN 4.00 (# 656:10 Unique 4.46, 4.71 A) &rst ixpk= 656, nxpk= 10, iat= -1,1583, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1593,1594, &end # # 100 ILE HG1+ 100 ILE HN 4.00 (# 657:10 Unique 4.46, 4.71 A) &rst ixpk= 657, nxpk= 10, iat= -1,1583, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1593,1594, &end # # 117 LEU MDX 100 ILE HN 4.50 (# 658:10 Unique 2.32, 4.00 A) &rst ixpk= 658, nxpk= 10, iat= -1,1583, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1840,1841,1842,1844,1845,1846, &end # # 101 GLU HN 100 ILE HN 5.00 (# 659:10 Unique 4.39, 4.41 A) &rst ixpk= 659, nxpk= 10, iat=1602,1583, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 99 ASP HB+ 100 ILE HN 5.00 (# 662:10 Unique 4.26, 4.50 A) &rst ixpk= 662, nxpk= 10, iat= -1,1583, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1575,1576, &end # # 99 ASP HB- 100 ILE HN 4.00 (# 663:10 Unique 4.26, 4.50 A) &rst ixpk= 663, nxpk= 10, iat= -1,1583, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1575,1576, &end # # 117 LEU MDY 100 ILE HN 4.50 (# 664:10 Unique 2.32, 4.00 A) &rst ixpk= 664, nxpk= 10, iat= -1,1583, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1840,1841,1842,1844,1845,1846, &end # # 100 ILE QG2 100 ILE HN 4.00 (# 665:10 Unique 2.62, 3.79 A) &rst ixpk= 665, nxpk= 10, iat= -1,1583, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1589,1590,1591, &end # # 100 ILE QD1 100 ILE HN 5.00 (# 667:10 Unique 4.14, 5.64 A) &rst ixpk= 667, nxpk= 10, iat= -1,1583, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1596,1597,1598, &end # # 0 AMB 10-2:668 0 AMB 10-1:668 4.50 (# 668:10 Double 0.00, 0.00 ) &rst ixpk= 668, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1367,1422, igr2=1059,1355, &end # # 93 TYR HE 84 ASP HN 5.50 (# 669:10 Unique 2.46, 4.50 A) &rst ixpk= 669, nxpk= 10, iat= -1,1355, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1484,1489, &end # # 83 ALA HA 84 ASP HN 2.80 (# 670:10 Unique 2.15, 2.17 A) &rst ixpk= 670, nxpk= 10, iat=1347,1355, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 84 ASP HA 84 ASP HN 3.00 (# 671:10 Unique 2.78, 2.80 A) &rst ixpk= 671, nxpk= 10, iat=1357,1355, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 92 VAL HA 84 ASP HN 4.00 (# 673:10 Unique 3.06, 3.30 A) &rst ixpk= 673, nxpk= 10, iat=1460,1355, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 84 ASP HB+ 84 ASP HN 3.00 (# 674:10 Unique 2.30, 2.88 A) &rst ixpk= 674, nxpk= 10, iat= -1,1355, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1359,1360, &end # # 84 ASP HB- 84 ASP HN 4.00 (# 675:10 Unique 2.30, 2.88 A) &rst ixpk= 675, nxpk= 10, iat= -1,1355, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1359,1360, &end # # 83 ALA MB 0 AMB 10-1:676 3.00 (# 676:10 Single 0.00, 0.00 ) &rst ixpk= 676, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=1349,1350,1351, igr2=1355,1059, &end # # 0 AMB 10-2:677 0 AMB 10-1:677 5.00 (# 677:10 Double 0.00, 0.00 ) &rst ixpk= 677, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1=1464,1465,1466,1468,1469,1470,1464,1465,1466,1468, 1469,1470, igr2=1355,1059, &end # # 44 PHE HD 45 MET HN 4.00 (# 682:10 Unique 3.09, 4.69 A) &rst ixpk= 682, nxpk= 10, iat= -1, 726, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 714, 722, &end # # 45 MET HA 45 MET HN 4.00 (# 683:10 Unique 2.87, 2.88 A) &rst ixpk= 683, nxpk= 10, iat= 728, 726, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 44 PHE HA 45 MET HN 2.80 (# 684:10 Unique 2.15, 2.18 A) &rst ixpk= 684, nxpk= 10, iat= 708, 726, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 45 MET HG- 45 MET HN 4.00 (# 685:10 Unique 3.12, 3.34 A) &rst ixpk= 685, nxpk= 10, iat= -1, 726, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 733, 734, &end # # 45 MET HB+ 45 MET HN 4.00 (# 686:10 Unique 2.15, 2.87 A) &rst ixpk= 686, nxpk= 10, iat= -1, 726, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 730, 731, &end # # 18 ILE QD1 14 ILE HN 6.50 (# 687:10 Unique 4.84, 6.17 A) &rst ixpk= 687, nxpk= 10, iat= -1, 218, r1= 1.30, r2= 1.80, r3= 7.81, r4= 8.31, igr1= 294, 295, 296, &end # # 15 GLU HN 14 ILE HN 3.50 (# 688:10 Unique 2.87, 2.89 A) &rst ixpk= 688, nxpk= 10, iat= 237, 218, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 13 ARG HN 14 ILE HN 4.00 (# 689:10 Unique 3.26, 3.28 A) &rst ixpk= 689, nxpk= 10, iat= 194, 218, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 11 GLU HA 14 ILE HN 5.00 (# 690:10 Unique 4.74, 5.00 A) &rst ixpk= 690, nxpk= 10, iat= 164, 218, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 13 ARG HA 14 ILE HN 4.00 (# 691:10 Unique 3.55, 3.56 A) &rst ixpk= 691, nxpk= 10, iat= 196, 218, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 14 ILE HA 14 ILE HN 3.50 (# 692:10 Unique 2.69, 2.70 A) &rst ixpk= 692, nxpk= 10, iat= 220, 218, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 14 ILE HB 14 ILE HN 3.00 (# 693:10 Unique 2.12, 2.21 A) &rst ixpk= 693, nxpk= 10, iat= 222, 218, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 15 GLU HB- 14 ILE HN 5.00 (# 694:10 Unique 4.79, 5.34 A) &rst ixpk= 694, nxpk= 10, iat= -1, 218, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 241, 242, &end # # 13 ARG HB- 14 ILE HN 3.00 (# 695:10 Unique 1.83, 2.50 A) &rst ixpk= 695, nxpk= 10, iat= -1, 218, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 198, 199, &end # # 13 ARG HB+ 14 ILE HN 3.00 (# 696:10 Unique 1.83, 2.50 A) &rst ixpk= 696, nxpk= 10, iat= -1, 218, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 198, 199, &end # # 14 ILE QD1 14 ILE HN 4.00 (# 697:10 Unique 3.66, 5.08 A) &rst ixpk= 697, nxpk= 10, iat= -1, 218, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 231, 232, 233, &end # # 14 ILE QG2 14 ILE HN 4.00 (# 698:10 Unique 3.14, 4.10 A) &rst ixpk= 698, nxpk= 10, iat= -1, 218, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 224, 225, 226, &end # # 34 TYR HN 33 TYR HN 3.50 (# 699:10 Unique 2.81, 2.94 A) &rst ixpk= 699, nxpk= 10, iat= 539, 518, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 33 TYR HA 33 TYR HN 3.50 (# 700:10 Unique 2.73, 2.77 A) &rst ixpk= 700, nxpk= 10, iat= 520, 518, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 32 TRP HB- 33 TYR HN 3.00 (# 701:10 Unique 2.24, 2.77 A) &rst ixpk= 701, nxpk= 10, iat= -1, 518, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 498, 499, &end # # 33 TYR HB+ 33 TYR HN 3.00 (# 702:10 Unique 2.29, 2.54 A) &rst ixpk= 702, nxpk= 10, iat= -1, 518, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 522, 523, &end # # 78 MET ME 33 TYR HN 4.00 (# 703:10 Unique 1.86, 3.27 A) &rst ixpk= 703, nxpk= 10, iat= -1, 518, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1271,1272,1273, &end # # 45 MET HB- 45 MET HN 3.00 (# 704:10 Unique 2.15, 2.87 A) &rst ixpk= 704, nxpk= 10, iat= -1, 726, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 730, 731, &end # # 44 PHE HB- 45 MET HN 4.00 (# 705:10 Unique 3.01, 3.77 A) &rst ixpk= 705, nxpk= 10, iat= -1, 726, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 710, 711, &end # # 45 MET HG+ 45 MET HN 4.00 (# 706:10 Unique 3.12, 3.34 A) &rst ixpk= 706, nxpk= 10, iat= -1, 726, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 733, 734, &end # # 105 VAL MGY 45 MET HN 4.00 (# 707:10 Unique 4.19, 6.36 A) &rst ixpk= 707, nxpk= 10, iat= -1, 726, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1664,1665,1666,1668,1669,1670, &end # # 32 TRP HN 33 TYR HN 3.50 (# 708:10 Unique 2.85, 2.99 A) &rst ixpk= 708, nxpk= 10, iat= 494, 518, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 33 TYR HD 33 TYR HN 5.00 (# 709:10 Unique 4.56, 4.70 A) &rst ixpk= 709, nxpk= 10, iat= -1, 518, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 526, 535, &end # # 30 MET HA 33 TYR HN 4.00 (# 710:10 Unique 3.93, 4.18 A) &rst ixpk= 710, nxpk= 10, iat= 472, 518, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 32 TRP HA 33 TYR HN 4.20 (# 711:10 Unique 3.55, 3.56 A) &rst ixpk= 711, nxpk= 10, iat= 496, 518, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 39 THR HN 40 LEU HN 3.00 (# 712:10 Unique 2.24, 2.58 A) &rst ixpk= 712, nxpk= 10, iat= 624, 638, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 37 ASP HA 40 LEU HN 4.00 (# 714:10 Unique 3.05, 3.52 A) &rst ixpk= 714, nxpk= 10, iat= 602, 638, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:715 40 LEU HN 3.00 (# 715:10 Single 0.00, 0.00 ) &rst ixpk= 715, nxpk= 10, iat= -1, 638, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 640, 583, &end # # 39 THR HB 40 LEU HN 3.00 (# 716:10 Unique 2.05, 2.51 A) &rst ixpk= 716, nxpk= 10, iat= 628, 638, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:717 40 LEU HN 5.00 (# 717:10 Single 0.00, 0.00 ) &rst ixpk= 717, nxpk= 10, iat= -1, 638, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 585, 586, 661, 662, &end # # 0 AMB 10-2:718 40 LEU HN 3.00 (# 718:10 Single 0.00, 0.00 ) &rst ixpk= 718, nxpk= 10, iat= -1, 638, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1= 645, 661, 662, &end # # 40 LEU HB+ 40 LEU HN 3.00 (# 719:10 Unique 2.10, 2.83 A) &rst ixpk= 719, nxpk= 10, iat= -1, 638, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 642, 643, &end # # 39 THR MG2 40 LEU HN 3.40 (# 720:10 Unique 2.83, 3.94 A) &rst ixpk= 720, nxpk= 10, iat= -1, 638, r1= 1.30, r2= 1.80, r3= 4.08, r4= 4.58, igr1= 630, 631, 632, &end # # 40 LEU MDY 40 LEU HN 4.00 (# 721:10 Unique 2.04, 3.86 A) &rst ixpk= 721, nxpk= 10, iat= -1, 638, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 647, 648, 649, 651, 652, 653, &end # # 109 THR MG2 40 LEU HN 5.00 (# 722:10 Unique 4.48, 6.10 A) &rst ixpk= 722, nxpk= 10, iat= -1, 638, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1716,1717,1718, &end # # 40 LEU HB- 40 LEU HN 4.00 (# 723:10 Unique 2.10, 2.83 A) &rst ixpk= 723, nxpk= 10, iat= -1, 638, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 642, 643, &end # # 39 THR HA 40 LEU HN 4.00 (# 724:10 Unique 3.48, 3.55 A) &rst ixpk= 724, nxpk= 10, iat= 626, 638, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 76 LYS HN 77 ASP HN 2.80 (# 726:10 Unique 1.76, 1.99 A) &rst ixpk= 726, nxpk= 10, iat=1226,1248, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 75 LEU HN 77 ASP HN 4.00 (# 727:10 Unique 2.92, 3.32 A) &rst ixpk= 727, nxpk= 10, iat=1207,1248, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 79 TYR HD 77 ASP HN 5.00 (# 728:10 Unique 4.14, 6.20 A) &rst ixpk= 728, nxpk= 10, iat= -1,1248, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1285,1294, &end # # 79 TYR HE 77 ASP HN 4.00 (# 729:10 Unique 3.04, 5.81 A) &rst ixpk= 729, nxpk= 10, iat= -1,1248, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1287,1292, &end # # 74 CYS HA 77 ASP HN 4.00 (# 730:10 Unique 2.98, 3.66 A) &rst ixpk= 730, nxpk= 10, iat=1198,1248, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 76 LYS HA 77 ASP HN 4.00 (# 731:10 Unique 3.51, 3.54 A) &rst ixpk= 731, nxpk= 10, iat=1228,1248, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 77 ASP HA 77 ASP HN 3.00 (# 732:10 Unique 2.94, 2.94 A) &rst ixpk= 732, nxpk= 10, iat=1250,1248, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 77 ASP HB+ 77 ASP HN 4.00 (# 733:10 Unique 2.45, 3.36 A) &rst ixpk= 733, nxpk= 10, iat= -1,1248, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1252,1253, &end # # 77 ASP HB- 77 ASP HN 4.00 (# 734:10 Unique 2.45, 3.36 A) &rst ixpk= 734, nxpk= 10, iat= -1,1248, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1252,1253, &end # # 76 LYS HB+ 77 ASP HN 4.00 (# 735:10 Unique 2.35, 3.34 A) &rst ixpk= 735, nxpk= 10, iat= -1,1248, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1230,1231, &end # # 76 LYS HB- 77 ASP HN 3.80 (# 736:10 Unique 2.35, 3.34 A) &rst ixpk= 736, nxpk= 10, iat= -1,1248, r1= 1.30, r2= 1.80, r3= 4.27, r4= 4.77, igr1=1230,1231, &end # # 76 LYS HG+ 77 ASP HN 5.00 (# 737:10 Unique 1.88, 3.95 A) &rst ixpk= 737, nxpk= 10, iat= -1,1248, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1233,1234, &end # # 89 ASP HA 89 ASP HN 3.20 (# 739:10 Unique 2.28, 2.29 A) &rst ixpk= 739, nxpk= 10, iat=1424,1422, r1= 1.30, r2= 1.80, r3= 3.20, r4= 3.70, &end # # 88 LYS HA 89 ASP HN 4.80 (# 740:10 Unique 3.45, 3.48 A) &rst ixpk= 740, nxpk= 10, iat=1402,1422, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, &end # # 89 ASP HB+ 89 ASP HN 4.00 (# 741:10 Unique 3.18, 3.69 A) &rst ixpk= 741, nxpk= 10, iat= -1,1422, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1426,1427, &end # # 84 ASP HB- 89 ASP HN 4.00 (# 742:10 Unique 2.17, 3.33 A) &rst ixpk= 742, nxpk= 10, iat= -1,1422, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1359,1360, &end # # 88 LYS HB+ 89 ASP HN 4.50 (# 743:10 Unique 2.67, 3.52 A) &rst ixpk= 743, nxpk= 10, iat= -1,1422, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1404,1405, &end # # 88 LYS HB- 89 ASP HN 4.50 (# 744:10 Unique 2.67, 3.52 A) &rst ixpk= 744, nxpk= 10, iat= -1,1422, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1404,1405, &end # # 109 THR HA 109 THR HN 3.50 (# 746:10 Unique 2.77, 2.79 A) &rst ixpk= 746, nxpk= 10, iat=1712,1710, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:747 109 THR HN 5.00 (# 747:10 Single 0.00, 0.00 ) &rst ixpk= 747, nxpk= 10, iat= -1,1710, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1728,1729,1745,1746, &end # # 105 VAL MGX 109 THR HN 4.00 (# 748:10 Unique 4.80, 6.25 A) &rst ixpk= 748, nxpk= 10, iat= -1,1710, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1664,1665,1666,1668,1669,1670, &end # # 0 AMB 10-2:749 109 THR HN 3.00 (# 749:10 Single 0.00, 0.00 ) &rst ixpk= 749, nxpk= 10, iat= -1,1710, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1698,1674, &end # # 110 GLN HN 109 THR HN 3.50 (# 750:10 Unique 2.89, 2.96 A) &rst ixpk= 750, nxpk= 10, iat=1724,1710, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 108 ASP HA 109 THR HN 4.00 (# 752:10 Unique 3.56, 3.56 A) &rst ixpk= 752, nxpk= 10, iat=1700,1710, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 109 THR HB 109 THR HN 3.00 (# 753:10 Unique 2.34, 2.46 A) &rst ixpk= 753, nxpk= 10, iat=1714,1710, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:754 109 THR HN 5.00 (# 754:10 Single 0.00, 0.00 ) &rst ixpk= 754, nxpk= 10, iat= -1,1710, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 640,1726, &end # # 0 AMB 10-2:755 109 THR HN 3.00 (# 755:10 Single 0.00, 0.00 ) &rst ixpk= 755, nxpk= 10, iat= -1,1710, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=1702,1703,1678,1679, &end # # 108 ASP HB- 109 THR HN 4.00 (# 756:10 Unique 2.52, 2.89 A) &rst ixpk= 756, nxpk= 10, iat= -1,1710, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1702,1703, &end # # 0 AMB 10-2:757 109 THR HN 5.00 (# 757:10 Single 0.00, 0.00 ) &rst ixpk= 757, nxpk= 10, iat= -1,1710, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1=1662, 661, 662,1728,1729, &end # # 109 THR MG2 109 THR HN 4.00 (# 758:10 Unique 4.32, 4.51 A) &rst ixpk= 758, nxpk= 10, iat= -1,1710, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1716,1717,1718, &end # # 21 ASP HN 20 VAL HN 4.50 (# 759:10 Unique 3.90, 4.00 A) &rst ixpk= 759, nxpk= 10, iat= 335, 319, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 19 ILE HN 20 VAL HN 3.00 (# 760:10 Unique 1.87, 2.20 A) &rst ixpk= 760, nxpk= 10, iat= 300, 319, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 19 ILE HA 20 VAL HN 4.00 (# 761:10 Unique 3.41, 3.51 A) &rst ixpk= 761, nxpk= 10, iat= 302, 319, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 20 VAL HA 20 VAL HN 2.80 (# 762:10 Unique 2.28, 2.28 A) &rst ixpk= 762, nxpk= 10, iat= 321, 319, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 20 VAL HB 20 VAL HN 3.00 (# 763:10 Unique 3.56, 3.64 A) &rst ixpk= 763, nxpk= 10, iat= 323, 319, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 19 ILE QG2 20 VAL HN 5.00 (# 764:10 Unique 4.53, 5.02 A) &rst ixpk= 764, nxpk= 10, iat= -1, 319, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 306, 307, 308, &end # # 0 AMB 10-2:765 20 VAL HN 4.50 (# 765:10 Single 0.00, 0.00 ) &rst ixpk= 765, nxpk= 10, iat= -1, 319, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 325, 326, 327, 329, 330, 331, 325, 326, 327, 329, 330, 331, &end # # 19 ILE HB 20 VAL HN 5.00 (# 766:10 Unique 2.75, 3.42 A) &rst ixpk= 766, nxpk= 10, iat= 304, 319, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 19 ILE HG1+ 20 VAL HN 4.00 (# 767:10 Unique 1.73, 3.06 A) &rst ixpk= 767, nxpk= 10, iat= -1, 319, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 310, 311, &end # # 107 ASP HN 108 ASP HN 3.00 (# 768:10 Unique 2.53, 2.59 A) &rst ixpk= 768, nxpk= 10, iat=1686,1698, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 109 THR HN 108 ASP HN 3.00 (# 769:10 Unique 2.81, 2.90 A) &rst ixpk= 769, nxpk= 10, iat=1710,1698, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 108 ASP HA 108 ASP HN 3.00 (# 770:10 Unique 2.75, 2.77 A) &rst ixpk= 770, nxpk= 10, iat=1700,1698, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 107 ASP HA 108 ASP HN 4.00 (# 771:10 Unique 3.54, 3.55 A) &rst ixpk= 771, nxpk= 10, iat=1688,1698, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 109 THR HA 0 AMB 10-1:772 5.00 (# 772:10 Single 0.00, 0.00 ) &rst ixpk= 772, nxpk= 10, iat=1712, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1674,1698, &end # # 0 AMB 10-2:773 0 AMB 10-1:773 3.80 (# 773:10 Double 0.00, 0.00 ) &rst ixpk= 773, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.37, r4= 5.87, igr1=1702,1703,1678,1679, igr2=1698,1674, &end # # 108 ASP HB- 108 ASP HN 3.00 (# 774:10 Unique 2.07, 2.76 A) &rst ixpk= 774, nxpk= 10, iat= -1,1698, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1702,1703, &end # # 107 ASP HB- 108 ASP HN 3.00 (# 775:10 Unique 2.30, 2.96 A) &rst ixpk= 775, nxpk= 10, iat= -1,1698, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1690,1691, &end # # 39 THR MG2 108 ASP HN 5.00 (# 776:10 Unique 4.95, 5.63 A) &rst ixpk= 776, nxpk= 10, iat= -1,1698, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 630, 631, 632, &end # # 0 AMB 10-2:777 92 VAL HN 6.00 (# 777:10 Single 0.00, 0.00 ) &rst ixpk= 777, nxpk= 10, iat= -1,1458, r1= 1.30, r2= 1.80, r3= 7.85, r4= 8.35, igr1=1349,1350,1351,1407,1408, &end # # 93 TYR HN 92 VAL HN 6.00 (# 778:10 Unique 4.27, 4.32 A) &rst ixpk= 778, nxpk= 10, iat=1474,1458, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 91 ASP HN 92 VAL HN 4.40 (# 779:10 Unique 4.52, 4.56 A) &rst ixpk= 779, nxpk= 10, iat=1446,1458, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 0 AMB 10-2:781 92 VAL HN 2.80 (# 781:10 Single 0.00, 0.00 ) &rst ixpk= 781, nxpk= 10, iat= -1,1458, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1448,1460, &end # # 91 ASP HB- 92 VAL HN 4.00 (# 782:10 Unique 2.82, 3.61 A) &rst ixpk= 782, nxpk= 10, iat= -1,1458, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1450,1451, &end # # 92 VAL HB 92 VAL HN 3.00 (# 783:10 Unique 3.20, 3.55 A) &rst ixpk= 783, nxpk= 10, iat=1462,1458, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:784 92 VAL HN 4.00 (# 784:10 Single 0.00, 0.00 ) &rst ixpk= 784, nxpk= 10, iat= -1,1458, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1464,1465,1466,1468,1469,1470,1464,1465,1466,1468, 1469,1470, &end # # 46 GLY HN 47 LYS HN 5.00 (# 785:10 Unique 4.26, 4.40 A) &rst ixpk= 785, nxpk= 10, iat= 743, 750, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:787 47 LYS HN 3.00 (# 787:10 Single 0.00, 0.00 ) &rst ixpk= 787, nxpk= 10, iat= -1, 750, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1= 745, 746, 752, &end # # 102 ALA HA 47 LYS HN 5.00 (# 788:10 Unique 3.61, 4.00 A) &rst ixpk= 788, nxpk= 10, iat=1619, 750, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 46 GLY HA+ 47 LYS HN 3.00 (# 789:10 Unique 2.15, 2.59 A) &rst ixpk= 789, nxpk= 10, iat= -1, 750, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 745, 746, &end # # 101 GLU HB+ 47 LYS HN 3.50 (# 790:10 Unique 1.82, 3.03 A) &rst ixpk= 790, nxpk= 10, iat= -1, 750, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1606,1607, &end # # 101 GLU HB- 47 LYS HN 3.50 (# 791:10 Unique 1.82, 3.03 A) &rst ixpk= 791, nxpk= 10, iat= -1, 750, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1606,1607, &end # # 47 LYS HB+ 47 LYS HN 3.50 (# 792:10 Unique 2.14, 2.70 A) &rst ixpk= 792, nxpk= 10, iat= -1, 750, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 754, 755, &end # # 47 LYS HB- 47 LYS HN 3.50 (# 793:10 Unique 2.14, 2.70 A) &rst ixpk= 793, nxpk= 10, iat= -1, 750, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 754, 755, &end # # 0 AMB 10-2:794 47 LYS HN 4.00 (# 794:10 Single 0.00, 0.00 ) &rst ixpk= 794, nxpk= 10, iat= -1, 750, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1637,1638, 760, 761, &end # # 0 AMB 10-2:795 47 LYS HN 4.80 (# 795:10 Single 0.00, 0.00 ) &rst ixpk= 795, nxpk= 10, iat= -1, 750, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1593,1594, 757, 758, &end # # 103 ILE HG1+ 47 LYS HN 5.00 (# 796:10 Unique 2.38, 4.37 A) &rst ixpk= 796, nxpk= 10, iat= -1, 750, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1637,1638, &end # # 100 ILE QG2 47 LYS HN 4.00 (# 797:10 Unique 3.57, 4.98 A) &rst ixpk= 797, nxpk= 10, iat= -1, 750, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1589,1590,1591, &end # # 105 VAL HN 106 ASP HN 5.00 (# 799:10 Unique 4.38, 4.44 A) &rst ixpk= 799, nxpk= 10, iat=1658,1674, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 106 ASP HA 106 ASP HN 3.00 (# 801:10 Unique 2.88, 2.92 A) &rst ixpk= 801, nxpk= 10, iat=1676,1674, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 109 THR HB 106 ASP HN 3.00 (# 802:10 Unique 2.20, 2.55 A) &rst ixpk= 802, nxpk= 10, iat=1714,1674, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:803 0 AMB 10-1:803 3.00 (# 803:10 Double 0.00, 0.00 ) &rst ixpk= 803, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1=1678,1679,1678,1679, igr2=1674,1698, &end # # 0 AMB 10-2:804 0 AMB 10-1:804 4.80 (# 804:10 Double 0.00, 0.00 ) &rst ixpk= 804, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.26, r4= 7.76, igr1=1728,1729,1745,1746,1728,1729, igr2=1674,1698, &end # # 105 VAL HB 106 ASP HN 4.00 (# 805:10 Unique 1.94, 2.15 A) &rst ixpk= 805, nxpk= 10, iat=1662,1674, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 123 GLY HA+ 124 TYR HN 4.00 (# 807:10 Unique 2.25, 3.00 A) &rst ixpk= 807, nxpk= 10, iat= -1,1955, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1950,1951, &end # # 0 AMB 10-2:811 52 SER HN 5.00 (# 811:10 Single 0.00, 0.00 ) &rst ixpk= 811, nxpk= 10, iat= -1, 862, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 842, 935, &end # # 52 SER HB+ 52 SER HN 5.00 (# 812:10 Unique 3.08, 3.58 A) &rst ixpk= 812, nxpk= 10, iat= -1, 862, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 866, 867, &end # # 123 GLY HN 124 TYR HN 3.00 (# 814:10 Unique 1.67, 2.92 A) &rst ixpk= 814, nxpk= 10, iat=1948,1955, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 124 TYR HE 124 TYR HN 5.50 (# 815:10 Unique 3.99, 5.10 A) &rst ixpk= 815, nxpk= 10, iat= -1,1955, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1965,1970, &end # # 124 TYR HD 124 TYR HN 3.20 (# 816:10 Unique 1.73, 3.41 A) &rst ixpk= 816, nxpk= 10, iat= -1,1955, r1= 1.30, r2= 1.80, r3= 3.59, r4= 4.09, igr1=1963,1972, &end # # 124 TYR HA 124 TYR HN 3.00 (# 817:10 Unique 2.28, 2.70 A) &rst ixpk= 817, nxpk= 10, iat=1957,1955, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 119 TRP HA 124 TYR HN 6.00 (# 818:10 Unique 5.18, 5.64 A) &rst ixpk= 818, nxpk= 10, iat=1873,1955, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 123 GLY HA- 124 TYR HN 4.00 (# 819:10 Unique 2.25, 3.00 A) &rst ixpk= 819, nxpk= 10, iat= -1,1955, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1950,1951, &end # # 124 TYR HB+ 124 TYR HN 4.50 (# 820:10 Unique 2.39, 3.11 A) &rst ixpk= 820, nxpk= 10, iat= -1,1955, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1959,1960, &end # # 124 TYR HB- 124 TYR HN 3.00 (# 821:10 Unique 2.39, 3.11 A) &rst ixpk= 821, nxpk= 10, iat= -1,1955, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1959,1960, &end # # 0 AMB 10-2:822 124 TYR HN 4.00 (# 822:10 Single 0.00, 0.00 ) &rst ixpk= 822, nxpk= 10, iat= -1,1955, r1= 1.30, r2= 1.80, r3= 6.21, r4= 6.71, igr1=1904,1905,1906,1908,1909,1910,1904,1905,1906,1908, 1909,1910,1928,1929, &end # # 122 ARG HB- 124 TYR HN 4.00 (# 823:10 Unique 3.20, 5.40 A) &rst ixpk= 823, nxpk= 10, iat= -1,1955, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1928,1929, &end # # 24 ASP HB+ 25 LYS HN 3.00 (# 824:10 Unique 2.11, 3.36 A) &rst ixpk= 824, nxpk= 10, iat= -1, 384, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 376, 377, &end # # 24 ASP HA 25 LYS HN 3.00 (# 825:10 Unique 2.30, 2.36 A) &rst ixpk= 825, nxpk= 10, iat= 374, 384, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 25 LYS HB+ 25 LYS HN 4.00 (# 826:10 Unique 2.46, 3.09 A) &rst ixpk= 826, nxpk= 10, iat= -1, 384, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 388, 389, &end # # 25 LYS HG+ 25 LYS HN 3.50 (# 827:10 Unique 1.82, 3.07 A) &rst ixpk= 827, nxpk= 10, iat= -1, 384, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 391, 392, &end # # 25 LYS HG- 25 LYS HN 4.00 (# 828:10 Unique 1.82, 3.07 A) &rst ixpk= 828, nxpk= 10, iat= -1, 384, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 391, 392, &end # # 0 AMB 10-2:831 90 ASP HN 3.50 (# 831:10 Single 0.00, 0.00 ) &rst ixpk= 831, nxpk= 10, iat= -1,1434, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1426,1427,1438,1439, &end # # 91 ASP HN 90 ASP HN 3.00 (# 832:10 Unique 1.86, 2.33 A) &rst ixpk= 832, nxpk= 10, iat=1446,1434, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:833 90 ASP HN 4.00 (# 833:10 Single 0.00, 0.00 ) &rst ixpk= 833, nxpk= 10, iat= -1,1434, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1424,1448, &end # # 110 GLN HN 111 GLU HN 3.50 (# 834:10 Unique 3.00, 3.03 A) &rst ixpk= 834, nxpk= 10, iat=1724,1741, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 112 ALA HN 111 GLU HN 3.00 (# 835:10 Unique 2.87, 3.00 A) &rst ixpk= 835, nxpk= 10, iat=1756,1741, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 111 GLU HA 111 GLU HN 3.00 (# 836:10 Unique 2.70, 2.71 A) &rst ixpk= 836, nxpk= 10, iat=1743,1741, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 111 GLU HG+ 111 GLU HN 3.00 (# 837:10 Unique 2.11, 2.90 A) &rst ixpk= 837, nxpk= 10, iat= -1,1741, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1748,1749, &end # # 0 AMB 10-2:838 111 GLU HN 3.50 (# 838:10 Single 0.00, 0.00 ) &rst ixpk= 838, nxpk= 10, iat= -1,1741, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1728,1729,1745,1746, &end # # 110 GLN HB- 111 GLU HN 3.00 (# 839:10 Unique 2.07, 2.75 A) &rst ixpk= 839, nxpk= 10, iat= -1,1741, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1728,1729, &end # # 110 GLN HA 111 GLU HN 4.00 (# 840:10 Unique 3.57, 3.57 A) &rst ixpk= 840, nxpk= 10, iat=1726,1741, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 112 ALA MB 111 GLU HN 6.00 (# 841:10 Unique 4.70, 5.68 A) &rst ixpk= 841, nxpk= 10, iat= -1,1741, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1=1760,1761,1762, &end # # 0 AMB 10-2:844 63 VAL HN 3.00 (# 844:10 Single 0.00, 0.00 ) &rst ixpk= 844, nxpk= 10, iat= -1,1043, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1= 752, 745, 746, &end # # 63 VAL MGY 63 VAL HN 4.00 (# 845:10 Unique 2.19, 3.56 A) &rst ixpk= 845, nxpk= 10, iat= -1,1043, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1049,1050,1051,1053,1054,1055, &end # # 48 TRP HN 63 VAL HN 5.00 (# 846:10 Unique 3.59, 3.91 A) &rst ixpk= 846, nxpk= 10, iat= 772,1043, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:847 63 VAL HN 5.00 (# 847:10 Single 0.00, 0.00 ) &rst ixpk= 847, nxpk= 10, iat= -1,1043, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1029,1059,1345, &end # # 62 THR HA 63 VAL HN 2.80 (# 848:10 Unique 2.14, 2.15 A) &rst ixpk= 848, nxpk= 10, iat=1031,1043, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 62 THR HB 63 VAL HN 5.00 (# 850:10 Unique 3.81, 4.10 A) &rst ixpk= 850, nxpk= 10, iat=1033,1043, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 45 MET ME 63 VAL HN 4.00 (# 851:10 Unique 2.02, 3.09 A) &rst ixpk= 851, nxpk= 10, iat= -1,1043, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 737, 738, 739, &end # # 0 AMB 10-2:852 63 VAL HN 3.80 (# 852:10 Single 0.00, 0.00 ) &rst ixpk= 852, nxpk= 10, iat= -1,1043, r1= 1.30, r2= 1.80, r3= 4.97, r4= 5.47, igr1=1035,1036,1037,1377,1378, &end # # 108 ASP HN 107 ASP HN 3.00 (# 854:10 Unique 2.53, 2.59 A) &rst ixpk= 854, nxpk= 10, iat=1698,1686, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 106 ASP HA 107 ASP HN 3.00 (# 855:10 Unique 2.71, 2.74 A) &rst ixpk= 855, nxpk= 10, iat=1676,1686, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 107 ASP HA 107 ASP HN 3.00 (# 856:10 Unique 2.84, 2.86 A) &rst ixpk= 856, nxpk= 10, iat=1688,1686, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 106 ASP HB+ 107 ASP HN 3.00 (# 857:10 Unique 2.08, 2.89 A) &rst ixpk= 857, nxpk= 10, iat= -1,1686, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1678,1679, &end # # 0 AMB 10-2:858 107 ASP HN 3.00 (# 858:10 Single 0.00, 0.00 ) &rst ixpk= 858, nxpk= 10, iat= -1,1686, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=1678,1679,1690,1691, &end # # 107 ASP HB- 107 ASP HN 3.00 (# 859:10 Unique 2.09, 2.94 A) &rst ixpk= 859, nxpk= 10, iat= -1,1686, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1690,1691, &end # # 111 GLU HN 110 GLN HN 3.00 (# 864:10 Unique 3.00, 3.03 A) &rst ixpk= 864, nxpk= 10, iat=1741,1724, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 109 THR HN 110 GLN HN 3.00 (# 865:10 Unique 2.89, 2.96 A) &rst ixpk= 865, nxpk= 10, iat=1710,1724, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 107 ASP HA 110 GLN HN 4.00 (# 866:10 Unique 3.86, 3.93 A) &rst ixpk= 866, nxpk= 10, iat=1688,1724, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 109 THR HB 110 GLN HN 2.80 (# 867:10 Unique 2.17, 2.22 A) &rst ixpk= 867, nxpk= 10, iat=1714,1724, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 110 GLN HA 110 GLN HN 3.00 (# 868:10 Unique 2.74, 2.75 A) &rst ixpk= 868, nxpk= 10, iat=1726,1724, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 109 THR HA 110 GLN HN 4.00 (# 869:10 Unique 3.57, 3.57 A) &rst ixpk= 869, nxpk= 10, iat=1712,1724, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:870 0 AMB 10-1:870 4.80 (# 870:10 Double 0.00, 0.00 ) &rst ixpk= 870, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.26, r4= 7.76, igr1= 428, 429,1731,1732,1731,1732, igr2= 372,1724, &end # # 0 AMB 10-2:871 110 GLN HN 3.00 (# 871:10 Single 0.00, 0.00 ) &rst ixpk= 871, nxpk= 10, iat= -1,1724, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1=1728,1729,1662, &end # # 0 AMB 10-2:872 0 AMB 10-1:872 5.00 (# 872:10 Double 0.00, 0.00 ) &rst ixpk= 872, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1770, 645, 661, 662, 394, 395, igr2=1724, 372, &end # # 105 VAL MGX 110 GLN HN 3.00 (# 873:10 Unique 2.60, 4.40 A) &rst ixpk= 873, nxpk= 10, iat= -1,1724, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=1664,1665,1666,1668,1669,1670, &end # # 109 THR MG2 110 GLN HN 4.00 (# 874:10 Unique 2.57, 3.68 A) &rst ixpk= 874, nxpk= 10, iat= -1,1724, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1716,1717,1718, &end # # 126 PHE HN 32 TRP HE1 5.70 (# 875:10 Unique 7.83, 8.54 A) &rst ixpk= 875, nxpk= 10, iat=1998, 504, r1= 1.30, r2= 1.80, r3= 5.70, r4= 6.20, &end # # 32 TRP HZ2 32 TRP HE1 3.50 (# 876:10 Unique 2.82, 2.82 A) &rst ixpk= 876, nxpk= 10, iat= 507, 504, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 119 TRP HZ2 32 TRP HE1 4.00 (# 878:10 Unique 4.46, 4.65 A) &rst ixpk= 878, nxpk= 10, iat=1884, 504, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 32 TRP HD1 32 TRP HE1 3.00 (# 879:10 Unique 2.57, 2.57 A) &rst ixpk= 879, nxpk= 10, iat= 502, 504, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:881 32 TRP HE1 6.00 (# 881:10 Single 0.00, 0.00 ) &rst ixpk= 881, nxpk= 10, iat= -1, 504, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 224, 225, 226, 285, &end # # 19 ILE QD1 32 TRP HE1 3.50 (# 882:10 Unique 1.93, 2.99 A) &rst ixpk= 882, nxpk= 10, iat= -1, 504, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 313, 314, 315, &end # # 19 ILE QG2 32 TRP HE1 4.00 (# 883:10 Unique 2.64, 4.14 A) &rst ixpk= 883, nxpk= 10, iat= -1, 504, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 306, 307, 308, &end # # 18 ILE QG2 32 TRP HE1 6.00 (# 884:10 Unique 3.09, 3.97 A) &rst ixpk= 884, nxpk= 10, iat= -1, 504, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 287, 288, 289, &end # # 0 AMB 10-2:885 27 GLU HN 3.00 (# 885:10 Single 0.00, 0.00 ) &rst ixpk= 885, nxpk= 10, iat= -1, 421, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 406, 436, &end # # 24 ASP HN 27 GLU HN 4.00 (# 886:10 Unique 3.83, 3.93 A) &rst ixpk= 886, nxpk= 10, iat= 372, 421, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:887 0 AMB 10-1:887 7.00 (# 887:10 Double 0.00, 0.00 ) &rst ixpk= 887, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr1= 923, 386, 349, igr2= 897, 421, &end # # 0 AMB 10-2:888 27 GLU HN 3.00 (# 888:10 Single 0.00, 0.00 ) &rst ixpk= 888, nxpk= 10, iat= -1, 421, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 423, 408, &end # # 27 GLU HG- 27 GLU HN 3.00 (# 889:10 Unique 1.90, 2.72 A) &rst ixpk= 889, nxpk= 10, iat= -1, 421, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 428, 429, &end # # 27 GLU HG+ 27 GLU HN 3.00 (# 890:10 Unique 1.90, 2.72 A) &rst ixpk= 890, nxpk= 10, iat= -1, 421, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 428, 429, &end # # 26 GLU HB- 27 GLU HN 3.00 (# 891:10 Unique 2.10, 2.73 A) &rst ixpk= 891, nxpk= 10, iat= -1, 421, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 410, 411, &end # # 22 ALA MB 27 GLU HN 5.00 (# 892:10 Unique 4.84, 5.62 A) &rst ixpk= 892, nxpk= 10, iat= -1, 421, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 351, 352, 353, &end # # 0 AMB 10-2:894 24 ASP HN 4.00 (# 894:10 Single 0.00, 0.00 ) &rst ixpk= 894, nxpk= 10, iat= -1, 372, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 436, 384, &end # # 0 AMB 10-2:896 0 AMB 10-1:896 3.00 (# 896:10 Double 0.00, 0.00 ) &rst ixpk= 896, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 425, 426,1728,1729, igr2= 372,1724, &end # # 23 GLU HA 24 ASP HN 4.00 (# 898:10 Unique 3.25, 3.32 A) &rst ixpk= 898, nxpk= 10, iat= 359, 372, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:899 24 ASP HN 5.50 (# 899:10 Single 0.00, 0.00 ) &rst ixpk= 899, nxpk= 10, iat= -1, 372, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 423, 408, &end # # 24 ASP HB+ 24 ASP HN 3.50 (# 900:10 Unique 2.13, 2.79 A) &rst ixpk= 900, nxpk= 10, iat= -1, 372, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 376, 377, &end # # 22 ALA MB 24 ASP HN 4.00 (# 902:10 Unique 4.10, 4.81 A) &rst ixpk= 902, nxpk= 10, iat= -1, 372, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 351, 352, 353, &end # # 28 ARG HN 24 ASP HN 4.00 (# 903:10 Unique 3.27, 3.60 A) &rst ixpk= 903, nxpk= 10, iat= 436, 372, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 24 ASP HA 24 ASP HN 3.00 (# 904:10 Unique 2.89, 2.89 A) &rst ixpk= 904, nxpk= 10, iat= 374, 372, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 16 THR HN 17 GLU HN 4.50 (# 905:10 Unique 2.68, 2.80 A) &rst ixpk= 905, nxpk= 10, iat= 252, 266, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 18 ILE HN 17 GLU HN 4.00 (# 906:10 Unique 1.69, 1.77 A) &rst ixpk= 906, nxpk= 10, iat= 281, 266, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 17 GLU HA 17 GLU HN 4.50 (# 908:10 Unique 2.92, 2.93 A) &rst ixpk= 908, nxpk= 10, iat= 268, 266, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 16 THR HA 17 GLU HN 4.50 (# 909:10 Unique 2.87, 2.95 A) &rst ixpk= 909, nxpk= 10, iat= 254, 266, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 17 GLU HG- 17 GLU HN 5.00 (# 911:10 Unique 2.90, 3.52 A) &rst ixpk= 911, nxpk= 10, iat= -1, 266, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 273, 274, &end # # 17 GLU HB+ 17 GLU HN 5.00 (# 912:10 Unique 2.76, 3.34 A) &rst ixpk= 912, nxpk= 10, iat= -1, 266, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 270, 271, &end # # 17 GLU HB- 17 GLU HN 5.00 (# 913:10 Unique 2.76, 3.34 A) &rst ixpk= 913, nxpk= 10, iat= -1, 266, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 270, 271, &end # # 0 AMB 10-2:914 17 GLU HN 6.00 (# 914:10 Single 0.00, 0.00 ) &rst ixpk= 914, nxpk= 10, iat= -1, 266, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 310, 311, 285, &end # # 0 AMB 10-2:915 17 GLU HN 6.00 (# 915:10 Single 0.00, 0.00 ) &rst ixpk= 915, nxpk= 10, iat= -1, 266, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 313, 314, 315, 258, 259, 260, &end # # 0 AMB 10-2:916 17 GLU HN 6.00 (# 916:10 Single 0.00, 0.00 ) &rst ixpk= 916, nxpk= 10, iat= -1, 266, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 325, 326, 327, 329, 330, 331, 325, 326, 327, 329, 330, 331, &end # # 16 THR HB 17 GLU HN 6.00 (# 917:10 Unique 4.51, 4.54 A) &rst ixpk= 917, nxpk= 10, iat= 256, 266, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 73 GLU HA 73 GLU HN 3.00 (# 918:10 Unique 2.91, 2.93 A) &rst ixpk= 918, nxpk= 10, iat=1183,1181, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 79 TYR HB- 73 GLU HN 7.50 (# 919:10 Unique 5.82, 8.04 A) &rst ixpk= 919, nxpk= 10, iat= -1,1181, r1= 1.30, r2= 1.80, r3= 8.42, r4= 8.92, igr1=1281,1282, &end # # 72 ASP HB- 73 GLU HN 4.00 (# 920:10 Unique 3.06, 4.19 A) &rst ixpk= 920, nxpk= 10, iat= -1,1181, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1173,1174, &end # # 0 AMB 10-2:921 73 GLU HN 4.80 (# 921:10 Single 0.00, 0.00 ) &rst ixpk= 921, nxpk= 10, iat= -1,1181, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1150,1151,1161,1162, &end # # 0 AMB 10-2:922 74 CYS HN 5.00 (# 922:10 Single 0.00, 0.00 ) &rst ixpk= 922, nxpk= 10, iat= -1,1196, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1169,1133, &end # # 73 GLU HN 74 CYS HN 3.00 (# 923:10 Unique 1.98, 2.13 A) &rst ixpk= 923, nxpk= 10, iat=1181,1196, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 75 LEU HN 74 CYS HN 4.00 (# 924:10 Unique 3.63, 3.93 A) &rst ixpk= 924, nxpk= 10, iat=1207,1196, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 74 CYS HA 74 CYS HN 3.50 (# 925:10 Unique 2.81, 2.86 A) &rst ixpk= 925, nxpk= 10, iat=1198,1196, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 73 GLU HA 74 CYS HN 4.00 (# 927:10 Unique 3.52, 3.56 A) &rst ixpk= 927, nxpk= 10, iat=1183,1196, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 72 ASP HA 74 CYS HN 5.00 (# 928:10 Unique 4.60, 4.97 A) &rst ixpk= 928, nxpk= 10, iat=1171,1196, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 74 CYS HB+ 74 CYS HN 4.00 (# 929:10 Unique 2.45, 3.14 A) &rst ixpk= 929, nxpk= 10, iat= -1,1196, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1200,1201, &end # # 71 ASP HA 74 CYS HN 4.50 (# 930:10 Unique 2.82, 3.52 A) &rst ixpk= 930, nxpk= 10, iat=1159,1196, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 74 CYS HB- 74 CYS HN 4.00 (# 931:10 Unique 2.45, 3.14 A) &rst ixpk= 931, nxpk= 10, iat= -1,1196, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1200,1201, &end # # 0 AMB 10-2:932 74 CYS HN 3.50 (# 932:10 Single 0.00, 0.00 ) &rst ixpk= 932, nxpk= 10, iat= -1,1196, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1185,1186,1188,1189, &end # # 73 GLU HB- 74 CYS HN 4.00 (# 933:10 Unique 2.33, 3.01 A) &rst ixpk= 933, nxpk= 10, iat= -1,1196, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1185,1186, &end # # 0 AMB 10-2:934 74 CYS HN 5.00 (# 934:10 Single 0.00, 0.00 ) &rst ixpk= 934, nxpk= 10, iat= -1,1196, r1= 1.30, r2= 1.80, r3= 6.92, r4= 7.42, igr1=1127,1128,1129,1211,1212,1236,1237, &end # # 0 AMB 10-2:935 74 CYS HN 5.50 (# 935:10 Single 0.00, 0.00 ) &rst ixpk= 935, nxpk= 10, iat= -1,1196, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1214, 481, 482, 483, &end # # 75 LEU MDX 74 CYS HN 5.00 (# 936:10 Unique 4.09, 5.79 A) &rst ixpk= 936, nxpk= 10, iat= -1,1196, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1216,1217,1218,1220,1221,1222, &end # # 5 GLU HN 4 VAL HN 5.00 (# 937:10 Unique 2.30, 2.61 A) &rst ixpk= 937, nxpk= 10, iat= 58, 42, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 4 VAL HA 4 VAL HN 3.00 (# 939:10 Unique 2.91, 2.93 A) &rst ixpk= 939, nxpk= 10, iat= 44, 42, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:940 4 VAL HN 4.00 (# 940:10 Single 0.00, 0.00 ) &rst ixpk= 940, nxpk= 10, iat= -1, 42, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 35, 36, 35, 36, &end # # 122 ARG HD+ 4 VAL HN 5.00 (# 942:10 Unique 3.80, 4.96 A) &rst ixpk= 942, nxpk= 10, iat= -1, 42, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1934,1935, &end # # 4 VAL HB 4 VAL HN 3.50 (# 943:10 Unique 2.71, 2.87 A) &rst ixpk= 943, nxpk= 10, iat= 46, 42, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 2 ALA MB 4 VAL HN 4.00 (# 944:10 Unique 2.68, 4.24 A) &rst ixpk= 944, nxpk= 10, iat= -1, 42, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 25, 26, 27, &end # # 4 VAL MGY 4 VAL HN 4.00 (# 945:10 Unique 1.94, 3.75 A) &rst ixpk= 945, nxpk= 10, iat= -1, 42, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 48, 49, 50, 52, 53, 54, &end # # 72 ASP HN 73 GLU HN 3.00 (# 946:10 Unique 2.45, 2.85 A) &rst ixpk= 946, nxpk= 10, iat=1169,1181, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 74 CYS HN 73 GLU HN 2.80 (# 947:10 Unique 1.98, 2.13 A) &rst ixpk= 947, nxpk= 10, iat=1196,1181, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 72 ASP HA 73 GLU HN 3.50 (# 948:10 Unique 2.82, 3.03 A) &rst ixpk= 948, nxpk= 10, iat=1171,1181, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 70 PRO HB+ 73 GLU HN 5.00 (# 949:10 Unique 3.77, 5.15 A) &rst ixpk= 949, nxpk= 10, iat= -1,1181, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1150,1151, &end # # 71 ASP HB- 73 GLU HN 5.00 (# 950:10 Unique 4.72, 5.17 A) &rst ixpk= 950, nxpk= 10, iat= -1,1181, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1161,1162, &end # # 18 ILE HG1+ 18 ILE HN 5.00 (# 951:10 Unique 2.27, 3.33 A) &rst ixpk= 951, nxpk= 10, iat= -1, 281, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 291, 292, &end # # 36 LEU HA 37 ASP HN 4.00 (# 952:10 Unique 3.55, 3.56 A) &rst ixpk= 952, nxpk= 10, iat= 583, 600, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 36 LEU HN 37 ASP HN 3.50 (# 953:10 Unique 2.64, 2.77 A) &rst ixpk= 953, nxpk= 10, iat= 581, 600, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 38 ASP HN 37 ASP HN 3.50 (# 955:10 Unique 2.56, 2.68 A) &rst ixpk= 955, nxpk= 10, iat= 612, 600, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 37 ASP HA 37 ASP HN 3.00 (# 956:10 Unique 2.78, 2.83 A) &rst ixpk= 956, nxpk= 10, iat= 602, 600, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 37 ASP HB+ 37 ASP HN 3.00 (# 957:10 Unique 2.07, 2.67 A) &rst ixpk= 957, nxpk= 10, iat= -1, 600, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 604, 605, &end # # 37 ASP HB- 37 ASP HN 3.00 (# 958:10 Unique 2.07, 2.67 A) &rst ixpk= 958, nxpk= 10, iat= -1, 600, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 604, 605, &end # # 0 AMB 10-2:959 37 ASP HN 4.00 (# 959:10 Single 0.00, 0.00 ) &rst ixpk= 959, nxpk= 10, iat= -1, 600, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 585, 586,1123,1124, &end # # 68 MET ME 37 ASP HN 4.00 (# 960:10 Unique 3.08, 5.15 A) &rst ixpk= 960, nxpk= 10, iat= -1, 600, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1127,1128,1129, &end # # 36 LEU HB+ 37 ASP HN 3.50 (# 961:10 Unique 2.21, 2.94 A) &rst ixpk= 961, nxpk= 10, iat= -1, 600, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 585, 586, &end # # 36 LEU MDY 37 ASP HN 5.00 (# 962:10 Unique 2.52, 5.03 A) &rst ixpk= 962, nxpk= 10, iat= -1, 600, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 590, 591, 592, 594, 595, 596, &end # # 36 LEU MDX 37 ASP HN 5.00 (# 963:10 Unique 2.52, 5.03 A) &rst ixpk= 963, nxpk= 10, iat= -1, 600, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 590, 591, 592, 594, 595, 596, &end # # 11 GLU HN 12 HIS HN 4.00 (# 964:10 Unique 3.23, 3.32 A) &rst ixpk= 964, nxpk= 10, iat= 162, 177, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 13 ARG HN 12 HIS HN 3.50 (# 966:10 Unique 2.94, 2.99 A) &rst ixpk= 966, nxpk= 10, iat= 194, 177, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 12 HIS HA 12 HIS HN 3.00 (# 967:10 Unique 2.78, 2.81 A) &rst ixpk= 967, nxpk= 10, iat= 179, 177, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 8 GLU HA 12 HIS HN 4.20 (# 968:10 Unique 3.29, 3.84 A) &rst ixpk= 968, nxpk= 10, iat= 111, 177, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 12 HIS HB+ 12 HIS HN 3.00 (# 969:10 Unique 2.22, 2.86 A) &rst ixpk= 969, nxpk= 10, iat= -1, 177, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 181, 182, &end # # 12 HIS HB- 12 HIS HN 4.00 (# 970:10 Unique 2.22, 2.86 A) &rst ixpk= 970, nxpk= 10, iat= -1, 177, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 181, 182, &end # # 11 GLU HG- 12 HIS HN 4.20 (# 971:10 Unique 2.52, 4.10 A) &rst ixpk= 971, nxpk= 10, iat= -1, 177, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 169, 170, &end # # 11 GLU HB+ 12 HIS HN 3.60 (# 972:10 Unique 1.96, 2.58 A) &rst ixpk= 972, nxpk= 10, iat= -1, 177, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 166, 167, &end # # 17 GLU HN 18 ILE HN 4.00 (# 974:10 Unique 1.69, 1.77 A) &rst ixpk= 974, nxpk= 10, iat= 266, 281, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 19 ILE HN 18 ILE HN 4.00 (# 975:10 Unique 2.04, 2.44 A) &rst ixpk= 975, nxpk= 10, iat= 300, 281, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 17 GLU HA 18 ILE HN 5.00 (# 977:10 Unique 3.46, 3.49 A) &rst ixpk= 977, nxpk= 10, iat= 268, 281, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 18 ILE HA 18 ILE HN 4.50 (# 978:10 Unique 2.92, 2.93 A) &rst ixpk= 978, nxpk= 10, iat= 283, 281, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 14 ILE HA 18 ILE HN 5.00 (# 979:10 Unique 2.90, 3.39 A) &rst ixpk= 979, nxpk= 10, iat= 220, 281, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:980 18 ILE HN 6.00 (# 980:10 Single 0.00, 0.00 ) &rst ixpk= 980, nxpk= 10, iat= -1, 281, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 273, 274, 222, &end # # 17 GLU HB+ 18 ILE HN 5.00 (# 981:10 Unique 2.65, 3.36 A) &rst ixpk= 981, nxpk= 10, iat= -1, 281, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 270, 271, &end # # 17 GLU HB- 18 ILE HN 5.00 (# 982:10 Unique 2.65, 3.36 A) &rst ixpk= 982, nxpk= 10, iat= -1, 281, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 270, 271, &end # # 18 ILE HB 18 ILE HN 4.00 (# 983:10 Unique 2.36, 2.46 A) &rst ixpk= 983, nxpk= 10, iat= 285, 281, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:984 18 ILE HN 5.00 (# 984:10 Single 0.00, 0.00 ) &rst ixpk= 984, nxpk= 10, iat= -1, 281, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 291, 292, 325, 326, 327, 329, 330, 331, &end # # 18 ILE QD1 18 ILE HN 6.00 (# 985:10 Unique 4.16, 4.81 A) &rst ixpk= 985, nxpk= 10, iat= -1, 281, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 294, 295, 296, &end # # 18 ILE QG2 18 ILE HN 4.00 (# 986:10 Unique 4.15, 4.53 A) &rst ixpk= 986, nxpk= 10, iat= -1, 281, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 287, 288, 289, &end # # 10 ARG HN 11 GLU HN 4.50 (# 988:10 Unique 2.42, 2.49 A) &rst ixpk= 988, nxpk= 10, iat= 138, 162, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 8 GLU HA 11 GLU HN 4.00 (# 990:10 Unique 3.42, 3.51 A) &rst ixpk= 990, nxpk= 10, iat= 111, 162, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 11 GLU HG+ 11 GLU HN 3.80 (# 991:10 Unique 1.97, 3.12 A) &rst ixpk= 991, nxpk= 10, iat= -1, 162, r1= 1.30, r2= 1.80, r3= 4.27, r4= 4.77, igr1= 169, 170, &end # # 11 GLU HG- 11 GLU HN 3.80 (# 992:10 Unique 1.97, 3.12 A) &rst ixpk= 992, nxpk= 10, iat= -1, 162, r1= 1.30, r2= 1.80, r3= 4.27, r4= 4.77, igr1= 169, 170, &end # # 11 GLU HB+ 11 GLU HN 3.00 (# 993:10 Unique 2.27, 2.97 A) &rst ixpk= 993, nxpk= 10, iat= -1, 162, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 166, 167, &end # # 14 ILE QG2 11 GLU HN 6.00 (# 994:10 Unique 4.51, 5.58 A) &rst ixpk= 994, nxpk= 10, iat= -1, 162, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 224, 225, 226, &end # # 118 TYR HN 117 LEU HN 3.50 (# 996:10 Unique 2.70, 2.87 A) &rst ixpk= 996, nxpk= 10, iat=1850,1831, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 116 TRP HN 117 LEU HN 3.50 (# 997:10 Unique 2.52, 2.74 A) &rst ixpk= 997, nxpk= 10, iat=1807,1831, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 114 ALA HA 117 LEU HN 4.00 (# 998:10 Unique 3.23, 3.45 A) &rst ixpk= 998, nxpk= 10, iat=1787,1831, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:999 117 LEU HN 3.00 (# 999:10 Single 0.00, 0.00 ) &rst ixpk= 999, nxpk= 10, iat= -1,1831, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1833,1768, &end # # 116 TRP HB+ 117 LEU HN 4.00 (# 1000:10 Unique 2.25, 3.28 A) &rst ixpk= 1000, nxpk= 10, iat= -1,1831, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1811,1812, &end # # 116 TRP HB- 117 LEU HN 4.00 (# 1001:10 Unique 2.25, 3.28 A) &rst ixpk= 1001, nxpk= 10, iat= -1,1831, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1811,1812, &end # # 117 LEU HG 117 LEU HN 3.00 (# 1002:10 Unique 2.16, 2.55 A) &rst ixpk= 1002, nxpk= 10, iat=1838,1831, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 117 LEU HB- 117 LEU HN 3.80 (# 1003:10 Unique 2.24, 3.01 A) &rst ixpk= 1003, nxpk= 10, iat= -1,1831, r1= 1.30, r2= 1.80, r3= 4.27, r4= 4.77, igr1=1835,1836, &end # # 117 LEU HB+ 117 LEU HN 3.00 (# 1004:10 Unique 2.24, 3.01 A) &rst ixpk= 1004, nxpk= 10, iat= -1,1831, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1835,1836, &end # # 117 LEU MDX 117 LEU HN 4.50 (# 1005:10 Unique 1.94, 4.26 A) &rst ixpk= 1005, nxpk= 10, iat= -1,1831, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1840,1841,1842,1844,1845,1846, &end # # 117 LEU MDY 117 LEU HN 3.20 (# 1006:10 Unique 1.94, 4.26 A) &rst ixpk= 1006, nxpk= 10, iat= -1,1831, r1= 1.30, r2= 1.80, r3= 4.31, r4= 4.81, igr1=1840,1841,1842,1844,1845,1846, &end # # 12 HIS HN 11 GLU HN 4.00 (# 1007:10 Unique 3.23, 3.32 A) &rst ixpk= 1007, nxpk= 10, iat= 177, 162, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 10 ARG HB- 11 GLU HN 4.50 (# 1008:10 Unique 1.96, 2.74 A) &rst ixpk= 1008, nxpk= 10, iat= -1, 162, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 142, 143, &end # # 14 ILE QD1 15 GLU HN 5.00 (# 1009:10 Unique 5.33, 6.04 A) &rst ixpk= 1009, nxpk= 10, iat= -1, 237, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 231, 232, 233, &end # # 0 AMB 10-2:1010 15 GLU HN 4.00 (# 1010:10 Single 0.00, 0.00 ) &rst ixpk= 1010, nxpk= 10, iat= -1, 237, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 258, 259, 260, 313, 314, 315, &end # # 14 ILE HN 15 GLU HN 3.50 (# 1011:10 Unique 2.87, 2.89 A) &rst ixpk= 1011, nxpk= 10, iat= 218, 237, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 16 THR HN 15 GLU HN 3.00 (# 1012:10 Unique 2.47, 2.56 A) &rst ixpk= 1012, nxpk= 10, iat= 252, 237, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 12 HIS HA 15 GLU HN 4.00 (# 1013:10 Unique 3.72, 3.76 A) &rst ixpk= 1013, nxpk= 10, iat= 179, 237, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 15 GLU HA 15 GLU HN 3.00 (# 1014:10 Unique 2.85, 2.87 A) &rst ixpk= 1014, nxpk= 10, iat= 239, 237, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 14 ILE HA 15 GLU HN 4.00 (# 1015:10 Unique 3.48, 3.49 A) &rst ixpk= 1015, nxpk= 10, iat= 220, 237, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 15 GLU HG+ 15 GLU HN 4.00 (# 1016:10 Unique 3.81, 4.17 A) &rst ixpk= 1016, nxpk= 10, iat= -1, 237, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 244, 245, &end # # 8 GLU HB- 9 THR HN 5.00 (# 1017:10 Unique 3.41, 3.97 A) &rst ixpk= 1017, nxpk= 10, iat= -1, 124, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 113, 114, &end # # 15 GLU HB- 15 GLU HN 3.00 (# 1018:10 Unique 2.13, 2.63 A) &rst ixpk= 1018, nxpk= 10, iat= -1, 237, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 241, 242, &end # # 14 ILE QG2 15 GLU HN 3.00 (# 1019:10 Unique 2.16, 3.46 A) &rst ixpk= 1019, nxpk= 10, iat= -1, 237, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1= 224, 225, 226, &end # # 71 ASP HN 72 ASP HN 3.00 (# 1020:10 Unique 2.54, 2.72 A) &rst ixpk= 1020, nxpk= 10, iat=1157,1169, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 73 GLU HN 72 ASP HN 3.00 (# 1022:10 Unique 2.45, 2.85 A) &rst ixpk= 1022, nxpk= 10, iat=1181,1169, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 74 CYS HN 72 ASP HN 4.00 (# 1023:10 Unique 4.13, 4.52 A) &rst ixpk= 1023, nxpk= 10, iat=1196,1169, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 70 PRO HA 72 ASP HN 5.00 (# 1025:10 Unique 3.82, 3.93 A) &rst ixpk= 1025, nxpk= 10, iat=1153,1169, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 72 ASP HA 72 ASP HN 3.00 (# 1026:10 Unique 2.77, 2.89 A) &rst ixpk= 1026, nxpk= 10, iat=1171,1169, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 71 ASP HA 72 ASP HN 4.00 (# 1027:10 Unique 3.28, 3.41 A) &rst ixpk= 1027, nxpk= 10, iat=1159,1169, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 72 ASP HB- 72 ASP HN 3.00 (# 1028:10 Unique 2.56, 3.20 A) &rst ixpk= 1028, nxpk= 10, iat= -1,1169, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1173,1174, &end # # 70 PRO HB+ 72 ASP HN 4.00 (# 1029:10 Unique 2.20, 3.11 A) &rst ixpk= 1029, nxpk= 10, iat= -1,1169, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1150,1151, &end # # 0 AMB 10-2:1030 72 ASP HN 5.00 (# 1030:10 Single 0.00, 0.00 ) &rst ixpk= 1030, nxpk= 10, iat= -1,1169, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1188,1189,1185,1186, &end # # 0 AMB 10-2:1031 72 ASP HN 3.60 (# 1031:10 Single 0.00, 0.00 ) &rst ixpk= 1031, nxpk= 10, iat= -1,1169, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1=1150,1151,1161,1162, &end # # 126 PHE HN 125 LYS HN 3.00 (# 1032:10 Unique 1.70, 2.38 A) &rst ixpk= 1032, nxpk= 10, iat=1998,1976, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 124 TYR HN 125 LYS HN 5.00 (# 1033:10 Unique 2.92, 3.56 A) &rst ixpk= 1033, nxpk= 10, iat=1955,1976, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 125 LYS HB+ 125 LYS HN 3.20 (# 1034:10 Unique 2.77, 3.67 A) &rst ixpk= 1034, nxpk= 10, iat= -1,1976, r1= 1.30, r2= 1.80, r3= 3.59, r4= 4.09, igr1=1980,1981, &end # # 119 TRP HZ2 125 LYS HN 5.00 (# 1035:10 Unique 3.45, 5.30 A) &rst ixpk= 1035, nxpk= 10, iat=1884,1976, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 124 TYR HE 125 LYS HN 5.40 (# 1036:10 Unique 3.54, 4.48 A) &rst ixpk= 1036, nxpk= 10, iat= -1,1976, r1= 1.30, r2= 1.80, r3= 6.06, r4= 6.56, igr1=1965,1970, &end # # 124 TYR HD 125 LYS HN 4.00 (# 1037:10 Unique 1.88, 3.26 A) &rst ixpk= 1037, nxpk= 10, iat= -1,1976, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1963,1972, &end # # 124 TYR HA 125 LYS HN 3.30 (# 1039:10 Unique 2.89, 3.34 A) &rst ixpk= 1039, nxpk= 10, iat=1957,1976, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 0 AMB 10-2:1040 125 LYS HN 4.00 (# 1040:10 Single 0.00, 0.00 ) &rst ixpk= 1040, nxpk= 10, iat= -1,1976, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1980,1981,1986,1987, &end # # 125 LYS HG+ 125 LYS HN 3.00 (# 1041:10 Unique 2.41, 3.50 A) &rst ixpk= 1041, nxpk= 10, iat= -1,1976, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1983,1984, &end # # 124 TYR HB+ 125 LYS HN 3.00 (# 1042:10 Unique 1.60, 3.11 A) &rst ixpk= 1042, nxpk= 10, iat= -1,1976, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1959,1960, &end # # 124 TYR HB- 125 LYS HN 4.00 (# 1043:10 Unique 1.60, 3.11 A) &rst ixpk= 1043, nxpk= 10, iat= -1,1976, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1959,1960, &end # # 4 VAL MGX 122 ARG HN 4.00 (# 1044:10 Unique 2.74, 4.67 A) &rst ixpk= 1044, nxpk= 10, iat= -1,1924, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 48, 49, 50, 52, 53, 54, &end # # 114 ALA HN 113 ILE HN 3.00 (# 1045:10 Unique 2.92, 2.99 A) &rst ixpk= 1045, nxpk= 10, iat=1785,1766, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:1046 113 ILE HN 3.00 (# 1046:10 Single 0.00, 0.00 ) &rst ixpk= 1046, nxpk= 10, iat= -1,1766, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1768,1726, &end # # 113 ILE HG1+ 113 ILE HN 3.80 (# 1047:10 Unique 1.96, 3.10 A) &rst ixpk= 1047, nxpk= 10, iat= -1,1766, r1= 1.30, r2= 1.80, r3= 4.27, r4= 4.77, igr1=1776,1777, &end # # 113 ILE HB 113 ILE HN 3.00 (# 1048:10 Unique 2.42, 2.52 A) &rst ixpk= 1048, nxpk= 10, iat=1770,1766, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 112 ALA MB 113 ILE HN 3.00 (# 1049:10 Unique 2.19, 3.11 A) &rst ixpk= 1049, nxpk= 10, iat= -1,1766, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1=1760,1761,1762, &end # # 113 ILE QG2 113 ILE HN 4.00 (# 1050:10 Unique 4.35, 4.52 A) &rst ixpk= 1050, nxpk= 10, iat= -1,1766, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1772,1773,1774, &end # # 0 AMB 10-2:1051 113 ILE HN 5.00 (# 1051:10 Single 0.00, 0.00 ) &rst ixpk= 1051, nxpk= 10, iat= -1,1766, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 590, 591, 592, 594, 595, 596,1840,1841,1842,1844, 1845,1846, &end # # 0 AMB 10-2:1052 113 ILE HN 3.80 (# 1052:10 Single 0.00, 0.00 ) &rst ixpk= 1052, nxpk= 10, iat= -1,1766, r1= 1.30, r2= 1.80, r3= 5.37, r4= 5.87, igr1=1776,1777, 647, 648, 649, 651, 652, 653, &end # # 113 ILE QD1 113 ILE HN 3.20 (# 1053:10 Unique 2.49, 3.51 A) &rst ixpk= 1053, nxpk= 10, iat= -1,1766, r1= 1.30, r2= 1.80, r3= 3.84, r4= 4.34, igr1=1779,1780,1781, &end # # 0 AMB 10-2:1056 9 THR HN 3.00 (# 1056:10 Single 0.00, 0.00 ) &rst ixpk= 1056, nxpk= 10, iat= -1, 124, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 126, 111, &end # # 10 ARG HN 9 THR HN 3.00 (# 1058:10 Unique 2.58, 2.61 A) &rst ixpk= 1058, nxpk= 10, iat= 138, 124, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 9 THR HB 9 THR HN 3.40 (# 1059:10 Unique 2.25, 2.32 A) &rst ixpk= 1059, nxpk= 10, iat= 128, 124, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90, &end # # 8 GLU HB- 9 THR HN 5.00 (# 1061:10 Unique 3.41, 3.97 A) &rst ixpk= 1061, nxpk= 10, iat= -1, 124, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 113, 114, &end # # 9 THR MG2 9 THR HN 4.00 (# 1062:10 Unique 2.56, 3.45 A) &rst ixpk= 1062, nxpk= 10, iat= -1, 124, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 130, 131, 132, &end # # 71 ASP HB+ 72 ASP HN 4.00 (# 1064:10 Unique 3.08, 3.95 A) &rst ixpk= 1064, nxpk= 10, iat= -1,1169, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1161,1162, &end # # 121 ALA HN 122 ARG HN 3.00 (# 1065:10 Unique 2.65, 2.88 A) &rst ixpk= 1065, nxpk= 10, iat=1914,1924, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 123 GLY HN 122 ARG HN 3.50 (# 1066:10 Unique 2.66, 2.82 A) &rst ixpk= 1066, nxpk= 10, iat=1948,1924, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 121 ALA HA 122 ARG HN 4.00 (# 1068:10 Unique 3.41, 3.52 A) &rst ixpk= 1068, nxpk= 10, iat=1916,1924, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:1069 122 ARG HN 5.00 (# 1069:10 Single 0.00, 0.00 ) &rst ixpk= 1069, nxpk= 10, iat= -1,1924, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1950,1951,1833, &end # # 122 ARG HA 122 ARG HN 3.00 (# 1070:10 Unique 2.75, 2.85 A) &rst ixpk= 1070, nxpk= 10, iat=1926,1924, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 122 ARG HD+ 122 ARG HN 5.00 (# 1071:10 Unique 2.64, 4.67 A) &rst ixpk= 1071, nxpk= 10, iat= -1,1924, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1934,1935, &end # # 124 TYR HN 122 ARG HN 5.00 (# 1075:10 Unique 3.79, 4.67 A) &rst ixpk= 1075, nxpk= 10, iat=1955,1924, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:1076 113 ILE HN 5.00 (# 1076:10 Single 0.00, 0.00 ) &rst ixpk= 1076, nxpk= 10, iat= -1,1766, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1=1789,1790,1791,1545,1546, &end # # 67 GLY HA+ 68 MET HN 3.50 (# 1077:10 Unique 2.17, 2.93 A) &rst ixpk= 1077, nxpk= 10, iat= -1,1116, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1111,1112, &end # # 68 MET HB+ 68 MET HN 4.00 (# 1078:10 Unique 2.77, 3.46 A) &rst ixpk= 1078, nxpk= 10, iat= -1,1116, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1120,1121, &end # # 67 GLY HA- 68 MET HN 3.00 (# 1079:10 Unique 2.17, 2.93 A) &rst ixpk= 1079, nxpk= 10, iat= -1,1116, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1111,1112, &end # # 67 GLY HN 68 MET HN 4.20 (# 1080:10 Unique 1.83, 3.33 A) &rst ixpk= 1080, nxpk= 10, iat=1109,1116, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 68 MET HA 68 MET HN 3.50 (# 1081:10 Unique 2.27, 2.70 A) &rst ixpk= 1081, nxpk= 10, iat=1118,1116, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 116 TRP HZ2 78 MET HN 3.50 (# 1082:10 Unique 2.28, 2.99 A) &rst ixpk= 1082, nxpk= 10, iat=1820,1260, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 78 MET HG- 78 MET HN 3.50 (# 1083:10 Unique 1.95, 3.05 A) &rst ixpk= 1083, nxpk= 10, iat= -1,1260, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1267,1268, &end # # 78 MET HA 78 MET HN 3.50 (# 1084:10 Unique 2.84, 2.88 A) &rst ixpk= 1084, nxpk= 10, iat=1262,1260, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 77 ASP HA 78 MET HN 2.80 (# 1085:10 Unique 2.16, 2.26 A) &rst ixpk= 1085, nxpk= 10, iat=1250,1260, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 77 ASP HB+ 78 MET HN 4.00 (# 1086:10 Unique 2.49, 3.43 A) &rst ixpk= 1086, nxpk= 10, iat= -1,1260, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1252,1253, &end # # 77 ASP HB- 78 MET HN 4.00 (# 1087:10 Unique 2.49, 3.43 A) &rst ixpk= 1087, nxpk= 10, iat= -1,1260, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1252,1253, &end # # 78 MET HG+ 78 MET HN 3.50 (# 1088:10 Unique 1.95, 3.05 A) &rst ixpk= 1088, nxpk= 10, iat= -1,1260, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1267,1268, &end # # 78 MET HB- 78 MET HN 4.00 (# 1089:10 Unique 2.28, 3.10 A) &rst ixpk= 1089, nxpk= 10, iat= -1,1260, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1264,1265, &end # # 0 AMB 10-2:1090 78 MET HN 6.00 (# 1090:10 Single 0.00, 0.00 ) &rst ixpk= 1090, nxpk= 10, iat= -1,1260, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1=1904,1905,1906,1908,1909,1910,1904,1905,1906,1908, 1909,1910, &end # # 40 LEU HN 39 THR HN 3.00 (# 1091:10 Unique 2.24, 2.58 A) &rst ixpk= 1091, nxpk= 10, iat= 638, 624, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:1093 39 THR HN 4.00 (# 1093:10 Single 0.00, 0.00 ) &rst ixpk= 1093, nxpk= 10, iat= -1, 624, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 602, 659, &end # # 39 THR HB 39 THR HN 3.00 (# 1094:10 Unique 2.30, 2.38 A) &rst ixpk= 1094, nxpk= 10, iat= 628, 624, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 112 ALA MB 39 THR HN 5.00 (# 1095:10 Unique 5.45, 5.99 A) &rst ixpk= 1095, nxpk= 10, iat= -1, 624, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1760,1761,1762, &end # # 38 ASP HA 39 THR HN 4.00 (# 1096:10 Unique 3.47, 3.52 A) &rst ixpk= 1096, nxpk= 10, iat= 614, 624, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 39 THR HA 39 THR HN 3.00 (# 1097:10 Unique 2.83, 2.87 A) &rst ixpk= 1097, nxpk= 10, iat= 626, 624, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:1098 39 THR HN 4.00 (# 1098:10 Single 0.00, 0.00 ) &rst ixpk= 1098, nxpk= 10, iat= -1, 624, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 583, 640, &end # # 38 ASP HB+ 39 THR HN 4.00 (# 1099:10 Unique 2.47, 3.29 A) &rst ixpk= 1099, nxpk= 10, iat= -1, 624, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 616, 617, &end # # 38 ASP HB- 39 THR HN 4.00 (# 1100:10 Unique 2.47, 3.29 A) &rst ixpk= 1100, nxpk= 10, iat= -1, 624, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 616, 617, &end # # 0 AMB 10-2:1101 39 THR HN 4.00 (# 1101:10 Single 0.00, 0.00 ) &rst ixpk= 1101, nxpk= 10, iat= -1, 624, r1= 1.30, r2= 1.80, r3= 5.77, r4= 6.27, igr1= 630, 631, 632, 590, 591, 592, 594, 595, 596, &end # # 40 LEU MDY 39 THR HN 6.00 (# 1102:10 Unique 4.02, 5.94 A) &rst ixpk= 1102, nxpk= 10, iat= -1, 624, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 647, 648, 649, 651, 652, 653, &end # # 0 AMB 10-2:1103 82 VAL HN 5.50 (# 1103:10 Single 0.00, 0.00 ) &rst ixpk= 1103, nxpk= 10, iat= -1,1329, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1474,1509, &end # # 82 VAL HA 82 VAL HN 4.00 (# 1104:10 Unique 2.94, 2.94 A) &rst ixpk= 1104, nxpk= 10, iat=1331,1329, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 94 THR HA 82 VAL HN 4.00 (# 1105:10 Unique 2.97, 3.20 A) &rst ixpk= 1105, nxpk= 10, iat=1497,1329, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 81 GLU HA 82 VAL HN 2.80 (# 1106:10 Unique 2.14, 2.16 A) &rst ixpk= 1106, nxpk= 10, iat=1316,1329, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 10-2:1109 82 VAL HN 3.00 (# 1109:10 Single 0.00, 0.00 ) &rst ixpk= 1109, nxpk= 10, iat= -1,1329, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1=1464,1465,1466,1468,1469,1470,1464,1465,1466,1468, 1469,1470, &end # # 82 VAL MGY 82 VAL HN 4.00 (# 1110:10 Unique 2.05, 3.72 A) &rst ixpk= 1110, nxpk= 10, iat= -1,1329, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1335,1336,1337,1339,1340,1341, &end # # 82 VAL MGX 82 VAL HN 3.00 (# 1111:10 Unique 2.05, 3.72 A) &rst ixpk= 1111, nxpk= 10, iat= -1,1329, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=1335,1336,1337,1339,1340,1341, &end # # 33 TYR HN 34 TYR HN 3.50 (# 1112:10 Unique 2.81, 2.94 A) &rst ixpk= 1112, nxpk= 10, iat= 518, 539, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 34 TYR HD 34 TYR HN 4.00 (# 1113:10 Unique 1.98, 3.56 A) &rst ixpk= 1113, nxpk= 10, iat= -1, 539, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 547, 556, &end # # 0 AMB 10-2:1114 0 AMB 10-1:1114 5.00 (# 1114:10 Double 0.00, 0.00 ) &rst ixpk= 1114, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 568, 577,1287,1292, 549, 554, igr2= 539,1260, &end # # 33 TYR HD 34 TYR HN 4.00 (# 1115:10 Unique 3.44, 4.11 A) &rst ixpk= 1115, nxpk= 10, iat= -1, 539, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 526, 535, &end # # 30 MET HA 34 TYR HN 4.00 (# 1116:10 Unique 3.62, 3.90 A) &rst ixpk= 1116, nxpk= 10, iat= 472, 539, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 34 TYR HA 34 TYR HN 3.50 (# 1117:10 Unique 2.68, 2.71 A) &rst ixpk= 1117, nxpk= 10, iat= 541, 539, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 33 TYR HA 34 TYR HN 4.50 (# 1118:10 Unique 3.56, 3.57 A) &rst ixpk= 1118, nxpk= 10, iat= 520, 539, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 34 TYR HB+ 34 TYR HN 3.00 (# 1119:10 Unique 2.24, 2.93 A) &rst ixpk= 1119, nxpk= 10, iat= -1, 539, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 543, 544, &end # # 34 TYR HB- 34 TYR HN 3.80 (# 1120:10 Unique 2.24, 2.93 A) &rst ixpk= 1120, nxpk= 10, iat= -1, 539, r1= 1.30, r2= 1.80, r3= 4.27, r4= 4.77, igr1= 543, 544, &end # # 33 TYR HB+ 34 TYR HN 4.00 (# 1121:10 Unique 2.27, 3.09 A) &rst ixpk= 1121, nxpk= 10, iat= -1, 539, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 522, 523, &end # # 78 MET ME 78 MET HN 4.00 (# 1122:10 Unique 2.47, 4.10 A) &rst ixpk= 1122, nxpk= 10, iat= -1,1260, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1271,1272,1273, &end # # 0 AMB 10-2:1124 94 THR HN 6.00 (# 1124:10 Single 0.00, 0.00 ) &rst ixpk= 1124, nxpk= 10, iat= -1,1495, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1=1509,1474, &end # # 93 TYR HD 94 THR HN 6.50 (# 1125:10 Unique 4.49, 4.99 A) &rst ixpk= 1125, nxpk= 10, iat= -1,1495, r1= 1.30, r2= 1.80, r3= 7.30, r4= 7.80, igr1=1482,1491, &end # # 48 TRP HH2 94 THR HN 4.50 (# 1126:10 Unique 3.49, 4.07 A) &rst ixpk= 1126, nxpk= 10, iat= 787,1495, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 94 THR HA 94 THR HN 3.00 (# 1127:10 Unique 2.93, 2.95 A) &rst ixpk= 1127, nxpk= 10, iat=1497,1495, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 93 TYR HA 94 THR HN 4.50 (# 1128:10 Unique 2.21, 2.45 A) &rst ixpk= 1128, nxpk= 10, iat=1476,1495, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 94 THR HB 94 THR HN 3.50 (# 1129:10 Unique 2.95, 3.06 A) &rst ixpk= 1129, nxpk= 10, iat=1499,1495, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 93 TYR HB+ 94 THR HN 4.50 (# 1130:10 Unique 2.40, 2.84 A) &rst ixpk= 1130, nxpk= 10, iat= -1,1495, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1478,1479, &end # # 93 TYR HB- 94 THR HN 4.50 (# 1131:10 Unique 2.40, 2.84 A) &rst ixpk= 1131, nxpk= 10, iat= -1,1495, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1478,1479, &end # # 82 VAL MGX 94 THR HN 5.00 (# 1133:10 Unique 4.75, 7.00 A) &rst ixpk= 1133, nxpk= 10, iat= -1,1495, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1335,1336,1337,1339,1340,1341, &end # # 0 AMB 10-2:1134 120 LEU HN 3.00 (# 1134:10 Single 0.00, 0.00 ) &rst ixpk= 1134, nxpk= 10, iat= -1,1895, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1914,1871, &end # # 119 TRP HD1 120 LEU HN 3.50 (# 1136:10 Unique 2.50, 2.70 A) &rst ixpk= 1136, nxpk= 10, iat=1879,1895, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 119 TRP HA 120 LEU HN 4.00 (# 1137:10 Unique 3.42, 3.45 A) &rst ixpk= 1137, nxpk= 10, iat=1873,1895, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 120 LEU HA 120 LEU HN 3.00 (# 1138:10 Unique 2.88, 2.91 A) &rst ixpk= 1138, nxpk= 10, iat=1897,1895, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 119 TRP HB- 120 LEU HN 4.00 (# 1139:10 Unique 3.05, 3.85 A) &rst ixpk= 1139, nxpk= 10, iat= -1,1895, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1875,1876, &end # # 120 LEU HB+ 120 LEU HN 3.00 (# 1140:10 Unique 2.11, 2.67 A) &rst ixpk= 1140, nxpk= 10, iat= -1,1895, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1899,1900, &end # # 120 LEU HB- 120 LEU HN 3.00 (# 1141:10 Unique 2.11, 2.67 A) &rst ixpk= 1141, nxpk= 10, iat= -1,1895, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1899,1900, &end # # 117 LEU MDY 120 LEU HN 5.00 (# 1142:10 Unique 5.69, 7.39 A) &rst ixpk= 1142, nxpk= 10, iat= -1,1895, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1840,1841,1842,1844,1845,1846, &end # # 0 AMB 10-2:1143 120 LEU HN 4.00 (# 1143:10 Single 0.00, 0.00 ) &rst ixpk= 1143, nxpk= 10, iat= -1,1895, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1904,1905,1906,1908,1909,1910,1904,1905,1906,1908, 1909,1910, &end # # 2 ALA HA 3 SER HN 4.00 (# 1144:10 Unique 2.15, 2.50 A) &rst ixpk= 1144, nxpk= 10, iat= 23, 31, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:1147 57 THR HN 6.50 (# 1147:10 Single 0.00, 0.00 ) &rst ixpk= 1147, nxpk= 10, iat= -1, 944, r1= 1.30, r2= 1.80, r3= 8.76, r4= 9.26, igr1= 950, 951, 952, 925, 926, 927, &end # # 0 AMB 10-2:1149 57 THR HN 5.50 (# 1149:10 Single 0.00, 0.00 ) &rst ixpk= 1149, nxpk= 10, iat= -1, 944, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 946, 935, &end # # 57 THR HB 57 THR HN 5.50 (# 1150:10 Unique 2.29, 2.65 A) &rst ixpk= 1150, nxpk= 10, iat= 948, 944, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 76 LYS HA 76 LYS HN 3.50 (# 1151:10 Unique 2.80, 2.88 A) &rst ixpk= 1151, nxpk= 10, iat=1228,1226, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 30 MET HA 30 MET HN 3.50 (# 1154:10 Unique 2.79, 2.80 A) &rst ixpk= 1154, nxpk= 10, iat= 472, 470, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:1155 30 MET HN 4.00 (# 1155:10 Single 0.00, 0.00 ) &rst ixpk= 1155, nxpk= 10, iat= -1, 470, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 462, 522, 523, &end # # 30 MET HB- 30 MET HN 3.50 (# 1156:10 Unique 2.52, 3.09 A) &rst ixpk= 1156, nxpk= 10, iat= -1, 470, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 474, 475, &end # # 29 ALA MB 30 MET HN 3.00 (# 1157:10 Unique 2.75, 3.57 A) &rst ixpk= 1157, nxpk= 10, iat= -1, 470, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1= 464, 465, 466, &end # # 29 ALA HN 30 MET HN 3.20 (# 1158:10 Unique 2.63, 2.69 A) &rst ixpk= 1158, nxpk= 10, iat= 460, 470, r1= 1.30, r2= 1.80, r3= 3.20, r4= 3.70, &end # # 0 AMB 10-2:1159 30 MET HN 4.00 (# 1159:10 Single 0.00, 0.00 ) &rst ixpk= 1159, nxpk= 10, iat= -1, 470, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 423, 408, &end # # 30 MET HB+ 30 MET HN 3.50 (# 1160:10 Unique 2.52, 3.09 A) &rst ixpk= 1160, nxpk= 10, iat= -1, 470, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 474, 475, &end # # 30 MET HG+ 30 MET HN 3.50 (# 1161:10 Unique 1.92, 2.81 A) &rst ixpk= 1161, nxpk= 10, iat= -1, 470, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 477, 478, &end # # 30 MET HG- 30 MET HN 3.50 (# 1162:10 Unique 1.92, 2.81 A) &rst ixpk= 1162, nxpk= 10, iat= -1, 470, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 477, 478, &end # # 30 MET ME 30 MET HN 4.00 (# 1163:10 Unique 2.31, 3.27 A) &rst ixpk= 1163, nxpk= 10, iat= -1, 470, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 481, 482, 483, &end # # 75 LEU MDX 30 MET HN 5.00 (# 1164:10 Unique 4.91, 7.15 A) &rst ixpk= 1164, nxpk= 10, iat= -1, 470, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1216,1217,1218,1220,1221,1222, &end # # 77 ASP HN 76 LYS HN 2.80 (# 1165:10 Unique 1.76, 1.99 A) &rst ixpk= 1165, nxpk= 10, iat=1248,1226, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 75 LEU HN 76 LYS HN 2.80 (# 1166:10 Unique 1.75, 2.00 A) &rst ixpk= 1166, nxpk= 10, iat=1207,1226, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 76 LYS HB+ 76 LYS HN 4.00 (# 1168:10 Unique 2.99, 3.61 A) &rst ixpk= 1168, nxpk= 10, iat= -1,1226, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1230,1231, &end # # 76 LYS HB- 76 LYS HN 4.00 (# 1169:10 Unique 2.99, 3.61 A) &rst ixpk= 1169, nxpk= 10, iat= -1,1226, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1230,1231, &end # # 0 AMB 10-2:1170 76 LYS HN 5.00 (# 1170:10 Single 0.00, 0.00 ) &rst ixpk= 1170, nxpk= 10, iat= -1,1226, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1214, 481, 482, 483, &end # # 0 AMB 10-2:1171 76 LYS HN 3.00 (# 1171:10 Single 0.00, 0.00 ) &rst ixpk= 1171, nxpk= 10, iat= -1,1226, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=1233,1234,1211,1212, &end # # 74 CYS HA 76 LYS HN 4.00 (# 1172:10 Unique 3.07, 3.24 A) &rst ixpk= 1172, nxpk= 10, iat=1198,1226, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 75 LEU HA 76 LYS HN 4.00 (# 1173:10 Unique 3.03, 3.24 A) &rst ixpk= 1173, nxpk= 10, iat=1209,1226, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 65 VAL HN 44 PHE HN 3.50 (# 1174:10 Unique 2.61, 2.89 A) &rst ixpk= 1174, nxpk= 10, iat=1074, 706, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 45 MET HN 44 PHE HN 5.00 (# 1175:10 Unique 4.07, 4.16 A) &rst ixpk= 1175, nxpk= 10, iat= 726, 706, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 44 PHE HD 44 PHE HN 3.60 (# 1176:10 Unique 2.96, 3.99 A) &rst ixpk= 1176, nxpk= 10, iat= -1, 706, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 714, 722, &end # # 43 PRO HA 44 PHE HN 2.80 (# 1177:10 Unique 2.24, 2.28 A) &rst ixpk= 1177, nxpk= 10, iat= 702, 706, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 44 PHE HA 44 PHE HN 3.50 (# 1178:10 Unique 2.86, 2.87 A) &rst ixpk= 1178, nxpk= 10, iat= 708, 706, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 42 PHE HA 44 PHE HN 3.50 (# 1179:10 Unique 2.76, 2.89 A) &rst ixpk= 1179, nxpk= 10, iat= 674, 706, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:1180 44 PHE HN 4.00 (# 1180:10 Single 0.00, 0.00 ) &rst ixpk= 1180, nxpk= 10, iat= -1, 706, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 710, 711, 710, 711, &end # # 42 PHE HB- 44 PHE HN 4.00 (# 1181:10 Unique 4.06, 4.72 A) &rst ixpk= 1181, nxpk= 10, iat= -1, 706, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 676, 677, &end # # 42 PHE HB+ 44 PHE HN 5.00 (# 1182:10 Unique 4.06, 4.72 A) &rst ixpk= 1182, nxpk= 10, iat= -1, 706, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 676, 677, &end # # 43 PRO HB+ 44 PHE HN 4.00 (# 1183:10 Unique 2.81, 3.29 A) &rst ixpk= 1183, nxpk= 10, iat= -1, 706, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 699, 700, &end # # 43 PRO HB- 44 PHE HN 4.00 (# 1184:10 Unique 2.81, 3.29 A) &rst ixpk= 1184, nxpk= 10, iat= -1, 706, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 699, 700, &end # # 0 AMB 10-2:1185 44 PHE HN 5.00 (# 1185:10 Single 0.00, 0.00 ) &rst ixpk= 1185, nxpk= 10, iat= -1, 706, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 696, 697, 730, 731, &end # # 65 VAL HB 44 PHE HN 4.50 (# 1186:10 Unique 1.70, 2.08 A) &rst ixpk= 1186, nxpk= 10, iat=1078, 706, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:1187 44 PHE HN 6.00 (# 1187:10 Single 0.00, 0.00 ) &rst ixpk= 1187, nxpk= 10, iat= -1, 706, r1= 1.30, r2= 1.80, r3= 8.65, r4= 9.15, igr1=1664,1665,1666,1668,1669,1670,1779,1780,1781, &end # # 65 VAL MGX 44 PHE HN 4.00 (# 1188:10 Unique 1.67, 3.95 A) &rst ixpk= 1188, nxpk= 10, iat= -1, 706, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1080,1081,1082,1084,1085,1086, &end # # 37 ASP HN 38 ASP HN 3.00 (# 1189:10 Unique 2.56, 2.68 A) &rst ixpk= 1189, nxpk= 10, iat= 600, 612, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 38 ASP HA 38 ASP HN 3.00 (# 1190:10 Unique 2.73, 2.78 A) &rst ixpk= 1190, nxpk= 10, iat= 614, 612, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:1191 38 ASP HN 3.40 (# 1191:10 Single 0.00, 0.00 ) &rst ixpk= 1191, nxpk= 10, iat= -1, 612, r1= 1.30, r2= 1.80, r3= 3.82, r4= 4.32, igr1= 562, 602, &end # # 39 THR HB 38 ASP HN 5.00 (# 1192:10 Unique 4.79, 4.89 A) &rst ixpk= 1192, nxpk= 10, iat= 628, 612, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 38 ASP HB+ 38 ASP HN 3.00 (# 1193:10 Unique 2.20, 2.54 A) &rst ixpk= 1193, nxpk= 10, iat= -1, 612, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 616, 617, &end # # 0 AMB 10-2:1194 38 ASP HN 4.00 (# 1194:10 Single 0.00, 0.00 ) &rst ixpk= 1194, nxpk= 10, iat= -1, 612, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 616, 617, 604, 605, &end # # 37 ASP HB- 38 ASP HN 4.00 (# 1195:10 Unique 2.46, 3.32 A) &rst ixpk= 1195, nxpk= 10, iat= -1, 612, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 604, 605, &end # # 85 ILE HA 86 GLY HN 4.00 (# 1198:10 Unique 2.61, 2.64 A) &rst ixpk= 1198, nxpk= 10, iat=1369,1386, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 86 GLY HA+ 86 GLY HN 3.00 (# 1199:10 Unique 2.71, 2.81 A) &rst ixpk= 1199, nxpk= 10, iat= -1,1386, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1388,1389, &end # # 0 AMB 10-2:1200 86 GLY HN 4.00 (# 1200:10 Single 0.00, 0.00 ) &rst ixpk= 1200, nxpk= 10, iat= -1,1386, r1= 1.30, r2= 1.80, r3= 5.77, r4= 6.27, igr1=1373,1374,1375,1049,1050,1051,1053,1054,1055, &end # # 76 LYS HN 75 LEU HN 3.00 (# 1203:10 Unique 1.75, 2.00 A) &rst ixpk= 1203, nxpk= 10, iat=1226,1207, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 77 ASP HN 75 LEU HN 4.00 (# 1204:10 Unique 2.92, 3.32 A) &rst ixpk= 1204, nxpk= 10, iat=1248,1207, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:1205 75 LEU HN 4.00 (# 1205:10 Single 0.00, 0.00 ) &rst ixpk= 1205, nxpk= 10, iat= -1,1207, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1196,1290, &end # # 75 LEU HA 75 LEU HN 3.00 (# 1206:10 Unique 2.28, 2.87 A) &rst ixpk= 1206, nxpk= 10, iat=1209,1207, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:1207 75 LEU HN 5.00 (# 1207:10 Single 0.00, 0.00 ) &rst ixpk= 1207, nxpk= 10, iat= -1,1207, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1230,1231,1188,1189,1185,1186, &end # # 0 AMB 10-2:1208 75 LEU HN 3.00 (# 1208:10 Single 0.00, 0.00 ) &rst ixpk= 1208, nxpk= 10, iat= -1,1207, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=1211,1212,1236,1237, &end # # 0 AMB 10-2:1210 75 LEU HN 3.00 (# 1210:10 Single 0.00, 0.00 ) &rst ixpk= 1210, nxpk= 10, iat= -1,1207, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=1211,1212,1233,1234, &end # # 75 LEU MDX 75 LEU HN 3.40 (# 1212:10 Unique 3.49, 4.88 A) &rst ixpk= 1212, nxpk= 10, iat= -1,1207, r1= 1.30, r2= 1.80, r3= 4.58, r4= 5.08, igr1=1216,1217,1218,1220,1221,1222, &end # # 74 CYS HA 75 LEU HN 3.10 (# 1214:10 Unique 2.27, 2.44 A) &rst ixpk= 1214, nxpk= 10, iat=1198,1207, r1= 1.30, r2= 1.80, r3= 3.10, r4= 3.60, &end # # 18 ILE HN 19 ILE HN 4.00 (# 1217:10 Unique 2.04, 2.44 A) &rst ixpk= 1217, nxpk= 10, iat= 281, 300, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 20 VAL HN 19 ILE HN 2.80 (# 1218:10 Unique 1.87, 2.20 A) &rst ixpk= 1218, nxpk= 10, iat= 319, 300, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 19 ILE HA 19 ILE HN 3.50 (# 1219:10 Unique 2.85, 2.92 A) &rst ixpk= 1219, nxpk= 10, iat= 302, 300, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 19 ILE HB 19 ILE HN 4.00 (# 1220:10 Unique 3.29, 3.52 A) &rst ixpk= 1220, nxpk= 10, iat= 304, 300, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 19 ILE HG1- 19 ILE HN 3.20 (# 1221:10 Unique 1.82, 2.66 A) &rst ixpk= 1221, nxpk= 10, iat= -1, 300, r1= 1.30, r2= 1.80, r3= 3.59, r4= 4.09, igr1= 310, 311, &end # # 0 AMB 10-2:1222 19 ILE HN 4.00 (# 1222:10 Single 0.00, 0.00 ) &rst ixpk= 1222, nxpk= 10, iat= -1, 300, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 310, 311, 285, &end # # 19 ILE QD1 19 ILE HN 3.80 (# 1223:10 Unique 1.89, 3.12 A) &rst ixpk= 1223, nxpk= 10, iat= -1, 300, r1= 1.30, r2= 1.80, r3= 4.56, r4= 5.06, igr1= 313, 314, 315, &end # # 19 ILE QG2 19 ILE HN 4.00 (# 1224:10 Unique 2.69, 3.95 A) &rst ixpk= 1224, nxpk= 10, iat= -1, 300, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 306, 307, 308, &end # # 0 AMB 10-2:1225 19 ILE HN 5.00 (# 1225:10 Single 0.00, 0.00 ) &rst ixpk= 1225, nxpk= 10, iat= -1, 300, r1= 1.30, r2= 1.80, r3= 7.76, r4= 8.26, igr1= 325, 326, 327, 329, 330, 331, 325, 326, 327, 329, 330, 331, 291, 292, &end # # 18 ILE QG2 19 ILE HN 5.00 (# 1226:10 Unique 2.49, 3.81 A) &rst ixpk= 1226, nxpk= 10, iat= -1, 300, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 287, 288, 289, &end # # 80 VAL HB 80 VAL HN 4.50 (# 1228:10 Unique 3.77, 3.95 A) &rst ixpk= 1228, nxpk= 10, iat=1302,1298, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 95 ALA HN 80 VAL HN 4.50 (# 1230:10 Unique 1.98, 2.28 A) &rst ixpk= 1230, nxpk= 10, iat=1509,1298, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 97 LEU HN 80 VAL HN 5.00 (# 1231:10 Unique 3.49, 4.13 A) &rst ixpk= 1231, nxpk= 10, iat=1541,1298, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 79 TYR HD 80 VAL HN 4.00 (# 1232:10 Unique 3.22, 4.37 A) &rst ixpk= 1232, nxpk= 10, iat= -1,1298, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1285,1294, &end # # 79 TYR HA 80 VAL HN 3.20 (# 1233:10 Unique 2.28, 2.46 A) &rst ixpk= 1233, nxpk= 10, iat=1279,1298, r1= 1.30, r2= 1.80, r3= 3.20, r4= 3.70, &end # # 80 VAL HA 80 VAL HN 3.50 (# 1234:10 Unique 2.90, 2.91 A) &rst ixpk= 1234, nxpk= 10, iat=1300,1298, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 95 ALA HA 80 VAL HN 5.50 (# 1235:10 Unique 2.63, 3.03 A) &rst ixpk= 1235, nxpk= 10, iat=1511,1298, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:1236 80 VAL HN 4.00 (# 1236:10 Single 0.00, 0.00 ) &rst ixpk= 1236, nxpk= 10, iat= -1,1298, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1499,1521, &end # # 79 TYR HB- 80 VAL HN 3.50 (# 1237:10 Unique 1.86, 3.07 A) &rst ixpk= 1237, nxpk= 10, iat= -1,1298, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1281,1282, &end # # 0 AMB 10-2:1238 80 VAL HN 4.00 (# 1238:10 Single 0.00, 0.00 ) &rst ixpk= 1238, nxpk= 10, iat= -1,1298, r1= 1.30, r2= 1.80, r3= 5.53, r4= 6.03, igr1=1501,1502,1503,1526,1527,1545,1546, &end # # 80 VAL MGY 80 VAL HN 4.00 (# 1239:10 Unique 2.42, 3.61 A) &rst ixpk= 1239, nxpk= 10, iat= -1,1298, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1304,1305,1306,1308,1309,1310, &end # # 80 VAL MGX 80 VAL HN 3.00 (# 1240:10 Unique 2.42, 3.61 A) &rst ixpk= 1240, nxpk= 10, iat= -1,1298, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=1304,1305,1306,1308,1309,1310, &end # # 0 AMB 10-2:1241 80 VAL HN 5.50 (# 1241:10 Single 0.00, 0.00 ) &rst ixpk= 1241, nxpk= 10, iat= -1,1298, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1513,1514,1515,1596,1597,1598, &end # # 0 AMB 10-2:1243 0 AMB 10-1:1243 3.00 (# 1243:10 Double 0.00, 0.00 ) &rst ixpk= 1243, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26, igr1=1731,1732,1731,1732, igr2=1736,1737,1736,1737, &end # # 114 ALA MB 110 GLN HE2+ 4.00 (# 1244:10 Unique 1.92, 3.34 A) &rst ixpk= 1244, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1789,1790,1791, igr2=1736,1737, &end # # 105 VAL MGX 110 GLN HE2+ 4.20 (# 1245:10 Unique 4.68, 7.16 A) &rst ixpk= 1245, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.35, r4= 6.85, igr1=1664,1665,1666,1668,1669,1670, igr2=1736,1737, &end # # 105 VAL MGX 110 GLN HE2- 5.00 (# 1247:10 Unique 4.68, 7.16 A) &rst ixpk= 1247, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1664,1665,1666,1668,1669,1670, igr2=1736,1737, &end # # 0 AMB 10-2:1248 110 GLN HE2- 4.00 (# 1248:10 Single 0.00, 0.00 ) &rst ixpk= 1248, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16, igr1=1731,1732,1731,1732, igr2=1736,1737, &end # # 30 MET HA 31 GLY HN 4.00 (# 1252:10 Unique 3.56, 3.57 A) &rst ixpk= 1252, nxpk= 10, iat= 472, 487, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 31 GLY HA+ 31 GLY HN 3.00 (# 1253:10 Unique 2.29, 2.55 A) &rst ixpk= 1253, nxpk= 10, iat= -1, 487, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 489, 490, &end # # 28 ARG HA 31 GLY HN 4.00 (# 1254:10 Unique 3.61, 3.79 A) &rst ixpk= 1254, nxpk= 10, iat= 438, 487, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 31 GLY HA- 31 GLY HN 3.00 (# 1255:10 Unique 2.29, 2.55 A) &rst ixpk= 1255, nxpk= 10, iat= -1, 487, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 489, 490, &end # # 30 MET HB+ 31 GLY HN 3.50 (# 1256:10 Unique 2.22, 2.87 A) &rst ixpk= 1256, nxpk= 10, iat= -1, 487, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 474, 475, &end # # 30 MET HG- 31 GLY HN 5.00 (# 1257:10 Unique 3.92, 4.36 A) &rst ixpk= 1257, nxpk= 10, iat= -1, 487, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 477, 478, &end # # 32 TRP HN 31 GLY HN 3.50 (# 1258:10 Unique 2.81, 2.88 A) &rst ixpk= 1258, nxpk= 10, iat= 494, 487, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 30 MET HG+ 31 GLY HN 5.00 (# 1259:10 Unique 3.92, 4.36 A) &rst ixpk= 1259, nxpk= 10, iat= -1, 487, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 477, 478, &end # # 0 AMB 10-2:1260 31 GLY HN 5.00 (# 1260:10 Single 0.00, 0.00 ) &rst ixpk= 1260, nxpk= 10, iat= -1, 487, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1= 464, 465, 466,1267,1268, &end # # 104 ASP HN 105 VAL HN 3.00 (# 1268:10 Unique 2.51, 2.74 A) &rst ixpk= 1268, nxpk= 10, iat=1646,1658, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 106 ASP HN 105 VAL HN 5.00 (# 1269:10 Unique 4.38, 4.44 A) &rst ixpk= 1269, nxpk= 10, iat=1674,1658, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 104 ASP HA 105 VAL HN 3.00 (# 1271:10 Unique 2.61, 2.74 A) &rst ixpk= 1271, nxpk= 10, iat=1648,1658, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 103 ILE HA 105 VAL HN 4.00 (# 1272:10 Unique 3.44, 3.87 A) &rst ixpk= 1272, nxpk= 10, iat=1629,1658, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 104 ASP HB+ 105 VAL HN 4.80 (# 1273:10 Unique 4.19, 4.40 A) &rst ixpk= 1273, nxpk= 10, iat= -1,1658, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1650,1651, &end # # 104 ASP HB- 105 VAL HN 4.00 (# 1274:10 Unique 4.19, 4.40 A) &rst ixpk= 1274, nxpk= 10, iat= -1,1658, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1650,1651, &end # # 0 AMB 10-2:1275 105 VAL HN 4.00 (# 1275:10 Single 0.00, 0.00 ) &rst ixpk= 1275, nxpk= 10, iat= -1,1658, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1662,1728,1729, &end # # 102 ALA MB 105 VAL HN 4.00 (# 1276:10 Unique 3.93, 5.08 A) &rst ixpk= 1276, nxpk= 10, iat= -1,1658, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1621,1622,1623, &end # # 103 ILE QG2 105 VAL HN 5.00 (# 1277:10 Unique 4.63, 5.76 A) &rst ixpk= 1277, nxpk= 10, iat= -1,1658, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1633,1634,1635, &end # # 105 VAL MGX 105 VAL HN 3.00 (# 1278:10 Unique 2.34, 3.31 A) &rst ixpk= 1278, nxpk= 10, iat= -1,1658, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=1664,1665,1666,1668,1669,1670, &end # # 87 GLY HA- 87 GLY HN 3.20 (# 1285:10 Unique 2.32, 2.62 A) &rst ixpk= 1285, nxpk= 10, iat= -1,1393, r1= 1.30, r2= 1.80, r3= 3.59, r4= 4.09, igr1=1395,1396, &end # # 86 GLY HA+ 87 GLY HN 4.00 (# 1286:10 Unique 2.93, 3.24 A) &rst ixpk= 1286, nxpk= 10, iat= -1,1393, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1388,1389, &end # # 87 GLY HA+ 87 GLY HN 3.50 (# 1287:10 Unique 2.32, 2.62 A) &rst ixpk= 1287, nxpk= 10, iat= -1,1393, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1395,1396, &end # # 116 TRP HE1 98 SER HN 4.00 (# 1288:10 Unique 3.15, 3.98 A) &rst ixpk= 1288, nxpk= 10, iat=1817,1560, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 97 LEU HN 98 SER HN 3.50 (# 1289:10 Unique 2.78, 2.87 A) &rst ixpk= 1289, nxpk= 10, iat=1541,1560, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 99 ASP HN 98 SER HN 3.00 (# 1290:10 Unique 2.34, 2.49 A) &rst ixpk= 1290, nxpk= 10, iat=1571,1560, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 98 SER HA 98 SER HN 3.50 (# 1292:10 Unique 2.81, 2.85 A) &rst ixpk= 1292, nxpk= 10, iat=1562,1560, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 98 SER HB- 98 SER HN 3.50 (# 1293:10 Unique 2.09, 2.96 A) &rst ixpk= 1293, nxpk= 10, iat= -1,1560, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1564,1565, &end # # 96 LYS HB+ 98 SER HN 4.00 (# 1294:10 Unique 4.11, 4.57 A) &rst ixpk= 1294, nxpk= 10, iat= -1,1560, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1523,1524, &end # # 0 AMB 10-2:1295 98 SER HN 4.00 (# 1295:10 Single 0.00, 0.00 ) &rst ixpk= 1295, nxpk= 10, iat= -1,1560, r1= 1.30, r2= 1.80, r3= 5.23, r4= 5.73, igr1=1523,1524,1529,1530,1548, &end # # 97 LEU HB+ 98 SER HN 4.00 (# 1296:10 Unique 2.74, 3.31 A) &rst ixpk= 1296, nxpk= 10, iat= -1,1560, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1545,1546, &end # # 0 AMB 10-2:1297 98 SER HN 4.00 (# 1297:10 Single 0.00, 0.00 ) &rst ixpk= 1297, nxpk= 10, iat= -1,1560, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16, igr1=1545,1546,1550,1551,1552,1554,1555,1556, &end # # 0 AMB 10-2:1298 98 SER HN 5.00 (# 1298:10 Single 0.00, 0.00 ) &rst ixpk= 1298, nxpk= 10, iat= -1,1560, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1840,1841,1842,1844,1845,1846,1304,1305,1306,1308, 1309,1310, &end # # 0 AMB 10-2:1299 98 SER HN 5.00 (# 1299:10 Single 0.00, 0.00 ) &rst ixpk= 1299, nxpk= 10, iat= -1,1560, r1= 1.30, r2= 1.80, r3= 7.46, r4= 7.96, igr1=1550,1551,1552,1554,1555,1556,1589,1590,1591,1264, 1265, &end # # 0 AMB 10-2:1300 98 SER HN 4.00 (# 1300:10 Single 0.00, 0.00 ) &rst ixpk= 1300, nxpk= 10, iat= -1,1560, r1= 1.30, r2= 1.80, r3= 6.48, r4= 6.98, igr1=1904,1905,1906,1908,1909,1910,1904,1905,1906,1908, 1909,1910,1304,1305,1306,1308,1309,1310, &end # # 98 SER HB+ 98 SER HN 3.50 (# 1301:10 Unique 2.09, 2.96 A) &rst ixpk= 1301, nxpk= 10, iat= -1,1560, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1564,1565, &end # # 96 LYS HA 98 SER HN 4.00 (# 1302:10 Unique 3.79, 4.05 A) &rst ixpk= 1302, nxpk= 10, iat=1521,1560, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:1307 46 GLY HN 4.50 (# 1307:10 Single 0.00, 0.00 ) &rst ixpk= 1307, nxpk= 10, iat= -1, 743, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1074, 772, &end # # 45 MET HN 46 GLY HN 5.00 (# 1308:10 Unique 4.55, 4.60 A) &rst ixpk= 1308, nxpk= 10, iat= 726, 743, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 45 MET HA 46 GLY HN 3.00 (# 1310:10 Unique 2.18, 2.24 A) &rst ixpk= 1310, nxpk= 10, iat= 728, 743, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 46 GLY HA- 46 GLY HN 3.50 (# 1311:10 Unique 2.58, 2.77 A) &rst ixpk= 1311, nxpk= 10, iat= -1, 743, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 745, 746, &end # # 46 GLY HA+ 46 GLY HN 3.50 (# 1313:10 Unique 2.58, 2.77 A) &rst ixpk= 1313, nxpk= 10, iat= -1, 743, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 745, 746, &end # # 45 MET HG+ 46 GLY HN 5.00 (# 1314:10 Unique 3.18, 4.09 A) &rst ixpk= 1314, nxpk= 10, iat= -1, 743, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 733, 734, &end # # 45 MET HG- 46 GLY HN 4.50 (# 1315:10 Unique 3.18, 4.09 A) &rst ixpk= 1315, nxpk= 10, iat= -1, 743, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 733, 734, &end # # 45 MET HB- 46 GLY HN 5.00 (# 1316:10 Unique 2.96, 3.72 A) &rst ixpk= 1316, nxpk= 10, iat= -1, 743, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 730, 731, &end # # 0 AMB 10-2:1317 46 GLY HN 3.50 (# 1317:10 Single 0.00, 0.00 ) &rst ixpk= 1317, nxpk= 10, iat= -1, 743, r1= 1.30, r2= 1.80, r3= 4.58, r4= 5.08, igr1= 737, 738, 739, 730, 731, &end # # 0 AMB 10-2:1318 46 GLY HN 5.00 (# 1318:10 Single 0.00, 0.00 ) &rst ixpk= 1318, nxpk= 10, iat= -1, 743, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1=1035,1036,1037,1377,1378, &end # # 100 ILE QG2 46 GLY HN 6.00 (# 1319:10 Unique 4.90, 5.94 A) &rst ixpk= 1319, nxpk= 10, iat= -1, 743, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1=1589,1590,1591, &end # # 0 AMB 10-2:1320 46 GLY HN 4.00 (# 1320:10 Single 0.00, 0.00 ) &rst ixpk= 1320, nxpk= 10, iat= -1, 743, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1080,1081,1082,1084,1085,1086,1335,1336,1337,1339, 1340,1341, &end # # 103 ILE QD1 46 GLY HN 4.00 (# 1321:10 Unique 3.53, 5.38 A) &rst ixpk= 1321, nxpk= 10, iat= -1, 743, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1640,1641,1642, &end # # 122 ARG HN 123 GLY HN 3.50 (# 1325:10 Unique 2.66, 2.82 A) &rst ixpk= 1325, nxpk= 10, iat=1924,1948, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 121 ALA HA 123 GLY HN 4.00 (# 1326:10 Unique 3.49, 3.80 A) &rst ixpk= 1326, nxpk= 10, iat=1916,1948, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:1327 123 GLY HN 4.00 (# 1327:10 Single 0.00, 0.00 ) &rst ixpk= 1327, nxpk= 10, iat= -1,1948, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16, igr1=1928,1929,1904,1905,1906,1908,1909,1910, &end # # 124 TYR HN 123 GLY HN 3.00 (# 1328:10 Unique 1.67, 2.92 A) &rst ixpk= 1328, nxpk= 10, iat=1955,1948, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 123 GLY HA+ 123 GLY HN 3.00 (# 1329:10 Unique 2.29, 2.62 A) &rst ixpk= 1329, nxpk= 10, iat= -1,1948, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1950,1951, &end # # 122 ARG HA 123 GLY HN 3.80 (# 1330:10 Unique 2.80, 3.19 A) &rst ixpk= 1330, nxpk= 10, iat=1926,1948, r1= 1.30, r2= 1.80, r3= 3.80, r4= 4.30, &end # # 123 GLY HA- 123 GLY HN 3.00 (# 1331:10 Unique 2.29, 2.62 A) &rst ixpk= 1331, nxpk= 10, iat= -1,1948, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1950,1951, &end # # 16 THR HA 16 THR HN 4.00 (# 1336:10 Unique 2.91, 2.93 A) &rst ixpk= 1336, nxpk= 10, iat= 254, 252, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 18 ILE HN 16 THR HN 6.00 (# 1337:10 Unique 4.21, 4.30 A) &rst ixpk= 1337, nxpk= 10, iat= 281, 252, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 10-2:1339 16 THR HN 4.00 (# 1339:10 Single 0.00, 0.00 ) &rst ixpk= 1339, nxpk= 10, iat= -1, 252, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 239, 256, &end # # 15 GLU HB+ 16 THR HN 4.00 (# 1340:10 Unique 2.53, 3.36 A) &rst ixpk= 1340, nxpk= 10, iat= -1, 252, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 241, 242, &end # # 15 GLU HB- 16 THR HN 3.00 (# 1341:10 Unique 2.53, 3.36 A) &rst ixpk= 1341, nxpk= 10, iat= -1, 252, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 241, 242, &end # # 16 THR MG2 16 THR HN 3.00 (# 1342:10 Unique 2.06, 3.08 A) &rst ixpk= 1342, nxpk= 10, iat= -1, 252, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1= 258, 259, 260, &end # # 0 AMB 10-2:1343 16 THR HN 5.00 (# 1343:10 Single 0.00, 0.00 ) &rst ixpk= 1343, nxpk= 10, iat= -1, 252, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 325, 326, 327, 329, 330, 331, 325, 326, 327, 329, 330, 331, &end # # 17 GLU HN 16 THR HN 4.50 (# 1344:10 Unique 2.68, 2.80 A) &rst ixpk= 1344, nxpk= 10, iat= 266, 252, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 66 LEU HN 67 GLY HN 3.00 (# 1348:10 Unique 2.00, 2.24 A) &rst ixpk= 1348, nxpk= 10, iat=1090,1109, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 81 GLU HN 67 GLY HN 4.00 (# 1349:10 Unique 3.18, 3.65 A) &rst ixpk= 1349, nxpk= 10, iat=1314,1109, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 68 MET HN 67 GLY HN 4.20 (# 1350:10 Unique 1.83, 3.33 A) &rst ixpk= 1350, nxpk= 10, iat=1116,1109, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 65 VAL HA 67 GLY HN 4.00 (# 1351:10 Unique 3.37, 3.59 A) &rst ixpk= 1351, nxpk= 10, iat=1076,1109, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 67 GLY HA+ 67 GLY HN 3.00 (# 1352:10 Unique 2.49, 2.76 A) &rst ixpk= 1352, nxpk= 10, iat= -1,1109, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1111,1112, &end # # 80 VAL HB 67 GLY HN 4.00 (# 1353:10 Unique 2.27, 3.08 A) &rst ixpk= 1353, nxpk= 10, iat=1302,1109, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 81 GLU HB+ 67 GLY HN 4.00 (# 1354:10 Unique 3.74, 4.91 A) &rst ixpk= 1354, nxpk= 10, iat= -1,1109, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1318,1319, &end # # 66 LEU HB+ 67 GLY HN 3.50 (# 1355:10 Unique 3.17, 3.71 A) &rst ixpk= 1355, nxpk= 10, iat= -1,1109, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1094,1095, &end # # 67 GLY HA- 67 GLY HN 3.00 (# 1356:10 Unique 2.49, 2.76 A) &rst ixpk= 1356, nxpk= 10, iat= -1,1109, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1111,1112, &end # # 80 VAL MGY 67 GLY HN 5.00 (# 1357:10 Unique 3.36, 4.96 A) &rst ixpk= 1357, nxpk= 10, iat= -1,1109, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1304,1305,1306,1308,1309,1310, &end # # 0 AMB 10-2:1358 67 GLY HN 4.00 (# 1358:10 Single 0.00, 0.00 ) &rst ixpk= 1358, nxpk= 10, iat= -1,1109, r1= 1.30, r2= 1.80, r3= 6.13, r4= 6.63, igr1=1097,1099,1100,1101,1103,1104,1105,1099,1100,1101, 1103,1104,1105, &end # # 65 VAL MGY 67 GLY HN 3.00 (# 1359:10 Unique 1.83, 3.80 A) &rst ixpk= 1359, nxpk= 10, iat= -1,1109, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=1080,1081,1082,1084,1085,1086, &end # # 66 LEU HA 67 GLY HN 4.00 (# 1360:10 Unique 3.19, 3.34 A) &rst ixpk= 1360, nxpk= 10, iat=1092,1109, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 65 VAL MGX 67 GLY HN 5.00 (# 1362:10 Unique 1.83, 3.80 A) &rst ixpk= 1362, nxpk= 10, iat= -1,1109, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1080,1081,1082,1084,1085,1086, &end # # 98 SER HN 97 LEU HN 3.50 (# 1363:10 Unique 2.78, 2.87 A) &rst ixpk= 1363, nxpk= 10, iat=1560,1541, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 2 ALA MB 3 SER HN 4.00 (# 1364:10 Unique 1.96, 3.16 A) &rst ixpk= 1364, nxpk= 10, iat= -1, 31, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 25, 26, 27, &end # # 0 AMB 10-2:1365 3 SER HN 4.00 (# 1365:10 Single 0.00, 0.00 ) &rst ixpk= 1365, nxpk= 10, iat= -1, 31, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 35, 36, 35, 36, &end # # 3 SER HN 4 VAL HN 3.00 (# 1366:10 Unique 2.29, 2.59 A) &rst ixpk= 1366, nxpk= 10, iat= 31, 42, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 3 SER HA 4 VAL HN 3.00 (# 1367:10 Unique 2.50, 2.60 A) &rst ixpk= 1367, nxpk= 10, iat= 33, 42, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 4 VAL MGX 4 VAL HN 3.00 (# 1368:10 Unique 1.94, 3.75 A) &rst ixpk= 1368, nxpk= 10, iat= -1, 42, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 48, 49, 50, 52, 53, 54, &end # # 73 GLU HN 71 ASP HN 5.00 (# 1369:10 Unique 4.20, 4.55 A) &rst ixpk= 1369, nxpk= 10, iat=1181,1157, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 33 TYR HE 71 ASP HN 4.00 (# 1370:10 Unique 2.72, 6.68 A) &rst ixpk= 1370, nxpk= 10, iat= -1,1157, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 528, 533, &end # # 6 ARG HB- 6 ARG HN 3.00 (# 1371:10 Unique 2.38, 3.35 A) &rst ixpk= 1371, nxpk= 10, iat= -1, 73, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 77, 78, &end # # 11 GLU HG+ 7 ASP HN 7.00 (# 1374:10 Unique 5.60, 7.39 A) &rst ixpk= 1374, nxpk= 10, iat= -1, 97, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 169, 170, &end # # 6 ARG HN 7 ASP HN 3.00 (# 1376:10 Unique 1.77, 1.93 A) &rst ixpk= 1376, nxpk= 10, iat= 73, 97, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 94 THR HN 93 TYR HN 6.00 (# 1377:10 Unique 4.44, 4.47 A) &rst ixpk= 1377, nxpk= 10, iat=1495,1474, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 92 VAL HN 93 TYR HN 6.00 (# 1378:10 Unique 4.27, 4.32 A) &rst ixpk= 1378, nxpk= 10, iat=1458,1474, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 8 GLU HN 9 THR HN 3.50 (# 1379:10 Unique 1.82, 2.55 A) &rst ixpk= 1379, nxpk= 10, iat= 109, 124, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:1380 10 ARG HN 5.00 (# 1380:10 Single 0.00, 0.00 ) &rst ixpk= 1380, nxpk= 10, iat= -1, 138, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 148, 149, 181, 182, &end # # 0 AMB 10-2:1381 10 ARG HN 5.00 (# 1381:10 Single 0.00, 0.00 ) &rst ixpk= 1381, nxpk= 10, iat= -1, 138, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 166, 167, 113, 114, &end # # 14 ILE QD1 11 GLU HN 4.00 (# 1382:10 Unique 4.41, 6.32 A) &rst ixpk= 1382, nxpk= 10, iat= -1, 162, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 231, 232, 233, &end # # 10 ARG HD- 11 GLU HN 5.30 (# 1384:10 Unique 1.98, 4.31 A) &rst ixpk= 1384, nxpk= 10, iat= -1, 162, r1= 1.30, r2= 1.80, r3= 5.95, r4= 6.45, igr1= 148, 149, &end # # 0 AMB 10-2:1386 13 ARG HN 6.00 (# 1386:10 Single 0.00, 0.00 ) &rst ixpk= 1386, nxpk= 10, iat= -1, 194, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 273, 274, 222, &end # # 18 ILE QD1 15 GLU HN 7.00 (# 1388:10 Unique 5.48, 6.63 A) &rst ixpk= 1388, nxpk= 10, iat= -1, 237, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr1= 294, 295, 296, &end # # 16 THR HN 18 ILE HN 6.00 (# 1389:10 Unique 4.21, 4.30 A) &rst ixpk= 1389, nxpk= 10, iat= 252, 281, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 18 ILE QD1 19 ILE HN 7.00 (# 1390:10 Unique 4.32, 5.46 A) &rst ixpk= 1390, nxpk= 10, iat= -1, 300, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr1= 294, 295, 296, &end # # 0 AMB 10-2:1391 19 ILE HN 4.50 (# 1391:10 Single 0.00, 0.00 ) &rst ixpk= 1391, nxpk= 10, iat= -1, 300, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 239, 496, &end # # 19 ILE QD1 20 VAL HN 5.00 (# 1392:10 Unique 1.94, 4.10 A) &rst ixpk= 1392, nxpk= 10, iat= -1, 319, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 313, 314, 315, &end # # 99 ASP HA 48 TRP HE1 5.50 (# 1394:10 Unique 5.05, 5.13 A) &rst ixpk= 1394, nxpk= 10, iat=1573, 782, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 48 TRP HA 48 TRP HE1 5.00 (# 1395:10 Unique 4.74, 4.79 A) &rst ixpk= 1395, nxpk= 10, iat= 774, 782, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:1396 48 TRP HE1 6.00 (# 1396:10 Single 0.00, 0.00 ) &rst ixpk= 1396, nxpk= 10, iat= -1, 782, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 796,1007, &end # # 0 AMB 10-2:1397 97 LEU HN 6.00 (# 1397:10 Single 0.00, 0.00 ) &rst ixpk= 1397, nxpk= 10, iat= -1,1541, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1=1285,1294, 791, &end # # 0 AMB 10-2:1398 74 CYS HN 5.00 (# 1398:10 Single 0.00, 0.00 ) &rst ixpk= 1398, nxpk= 10, iat= -1,1196, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1=1216,1217,1218,1220,1221,1222, 464, 465, 466, &end # # 6 ARG HB- 7 ASP HN 4.00 (# 1399:10 Unique 3.49, 3.94 A) &rst ixpk= 1399, nxpk= 10, iat= -1, 97, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 77, 78, &end # # 0 AMB 10-2:1400 8 GLU HN 5.00 (# 1400:10 Single 0.00, 0.00 ) &rst ixpk= 1400, nxpk= 10, iat= -1, 109, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 65, 66, 65, 66, 101, 102, &end # # 8 GLU HA 8 GLU HN 3.00 (# 1401:10 Unique 2.28, 2.41 A) &rst ixpk= 1401, nxpk= 10, iat= 111, 109, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 7 ASP HA 8 GLU HN 3.50 (# 1402:10 Unique 2.44, 2.81 A) &rst ixpk= 1402, nxpk= 10, iat= 99, 109, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 11 GLU HA 11 GLU HN 3.50 (# 1404:10 Unique 2.65, 2.67 A) &rst ixpk= 1404, nxpk= 10, iat= 164, 162, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:1406 13 ARG HN 5.00 (# 1406:10 Single 0.00, 0.00 ) &rst ixpk= 1406, nxpk= 10, iat= -1, 194, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1= 258, 259, 260, 142, 143, &end # # 14 ILE HG1- 14 ILE HN 4.00 (# 1407:10 Unique 2.61, 3.78 A) &rst ixpk= 1407, nxpk= 10, iat= -1, 218, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 228, 229, &end # # 15 GLU HB+ 15 GLU HN 3.00 (# 1408:10 Unique 2.13, 2.63 A) &rst ixpk= 1408, nxpk= 10, iat= -1, 237, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 241, 242, &end # # 18 ILE QD1 17 GLU HN 6.50 (# 1409:10 Unique 5.56, 6.27 A) &rst ixpk= 1409, nxpk= 10, iat= -1, 266, r1= 1.30, r2= 1.80, r3= 7.81, r4= 8.31, igr1= 294, 295, 296, &end # # 18 ILE QG2 17 GLU HN 6.50 (# 1410:10 Unique 5.73, 6.22 A) &rst ixpk= 1410, nxpk= 10, iat= -1, 266, r1= 1.30, r2= 1.80, r3= 7.81, r4= 8.31, igr1= 287, 288, 289, &end # # 18 ILE HG1+ 17 GLU HN 6.50 (# 1411:10 Unique 3.56, 4.84 A) &rst ixpk= 1411, nxpk= 10, iat= -1, 266, r1= 1.30, r2= 1.80, r3= 7.30, r4= 7.80, igr1= 291, 292, &end # # 17 GLU HG+ 17 GLU HN 6.00 (# 1413:10 Unique 2.90, 3.52 A) &rst ixpk= 1413, nxpk= 10, iat= -1, 266, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 273, 274, &end # # 18 ILE HA 17 GLU HN 6.00 (# 1414:10 Unique 4.44, 4.50 A) &rst ixpk= 1414, nxpk= 10, iat= 283, 266, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 14 ILE HA 17 GLU HN 5.50 (# 1415:10 Unique 3.74, 3.87 A) &rst ixpk= 1415, nxpk= 10, iat= 220, 266, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 19 ILE QD1 18 ILE HN 6.00 (# 1416:10 Unique 3.20, 4.70 A) &rst ixpk= 1416, nxpk= 10, iat= -1, 281, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 313, 314, 315, &end # # 19 ILE HG1- 18 ILE HN 6.00 (# 1417:10 Unique 3.37, 4.49 A) &rst ixpk= 1417, nxpk= 10, iat= -1, 281, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 310, 311, &end # # 18 ILE HG1+ 19 ILE HN 6.00 (# 1418:10 Unique 4.01, 4.56 A) &rst ixpk= 1418, nxpk= 10, iat= -1, 300, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 291, 292, &end # # 20 VAL HB 19 ILE HN 5.00 (# 1420:10 Unique 4.85, 5.26 A) &rst ixpk= 1420, nxpk= 10, iat= 323, 300, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 15 GLU HB- 19 ILE HN 7.00 (# 1421:10 Unique 5.73, 6.11 A) &rst ixpk= 1421, nxpk= 10, iat= -1, 300, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 241, 242, &end # # 0 AMB 10-2:1422 20 VAL HN 7.00 (# 1422:10 Single 0.00, 0.00 ) &rst ixpk= 1422, nxpk= 10, iat= -1, 319, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32, igr1= 241, 242, 270, 271, &end # # 18 ILE HA 19 ILE HN 5.00 (# 1423:10 Unique 3.42, 3.53 A) &rst ixpk= 1423, nxpk= 10, iat= 283, 300, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 14 ILE HA 19 ILE HN 4.20 (# 1424:10 Unique 4.61, 5.20 A) &rst ixpk= 1424, nxpk= 10, iat= 220, 300, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 0 AMB 10-2:1425 19 ILE HN 5.00 (# 1425:10 Single 0.00, 0.00 ) &rst ixpk= 1425, nxpk= 10, iat= -1, 300, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 321, 489, 490, &end # # 17 GLU HN 19 ILE HN 5.00 (# 1426:10 Unique 2.54, 3.41 A) &rst ixpk= 1426, nxpk= 10, iat= 266, 300, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 17 GLU HN 20 VAL HN 5.00 (# 1427:10 Unique 2.67, 3.19 A) &rst ixpk= 1427, nxpk= 10, iat= 266, 319, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:1428 20 VAL HN 5.00 (# 1428:10 Single 0.00, 0.00 ) &rst ixpk= 1428, nxpk= 10, iat= -1, 319, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 252, 347, &end # # 18 ILE HN 20 VAL HN 5.00 (# 1429:10 Unique 2.98, 3.30 A) &rst ixpk= 1429, nxpk= 10, iat= 281, 319, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:1430 20 VAL HN 6.00 (# 1430:10 Single 0.00, 0.00 ) &rst ixpk= 1430, nxpk= 10, iat= -1, 319, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 268, 337, &end # # 15 GLU HA 20 VAL HN 4.50 (# 1431:10 Unique 3.67, 3.98 A) &rst ixpk= 1431, nxpk= 10, iat= 239, 319, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 19 ILE HG1- 20 VAL HN 3.50 (# 1432:10 Unique 1.73, 3.06 A) &rst ixpk= 1432, nxpk= 10, iat= -1, 319, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 310, 311, &end # # 20 VAL HN 22 ALA HN 5.00 (# 1434:10 Unique 4.58, 4.72 A) &rst ixpk= 1434, nxpk= 10, iat= 319, 347, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 27 GLU HG- 23 GLU HN 4.00 (# 1435:10 Unique 3.44, 4.07 A) &rst ixpk= 1435, nxpk= 10, iat= -1, 357, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 428, 429, &end # # 23 GLU HN 24 ASP HN 2.80 (# 1436:10 Unique 1.81, 1.85 A) &rst ixpk= 1436, nxpk= 10, iat= 357, 372, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 25 LYS HB+ 26 GLU HN 4.00 (# 1437:10 Unique 3.61, 3.93 A) &rst ixpk= 1437, nxpk= 10, iat= -1, 406, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 388, 389, &end # # 26 GLU HB+ 26 GLU HN 3.00 (# 1438:10 Unique 2.32, 3.02 A) &rst ixpk= 1438, nxpk= 10, iat= -1, 406, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 410, 411, &end # # 0 AMB 10-2:1439 27 GLU HN 3.00 (# 1439:10 Single 0.00, 0.00 ) &rst ixpk= 1439, nxpk= 10, iat= -1, 421, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1= 410, 411, 425, 426, &end # # 27 GLU HN 28 ARG HN 3.00 (# 1440:10 Unique 2.81, 2.87 A) &rst ixpk= 1440, nxpk= 10, iat= 421, 436, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 27 GLU HB+ 28 ARG HN 3.00 (# 1442:10 Unique 2.56, 3.27 A) &rst ixpk= 1442, nxpk= 10, iat= -1, 436, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 425, 426, &end # # 0 AMB 10-2:1443 28 ARG HN 4.00 (# 1443:10 Single 0.00, 0.00 ) &rst ixpk= 1443, nxpk= 10, iat= -1, 436, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 423, 408, &end # # 23 GLU HN 27 GLU HN 5.00 (# 1445:10 Unique 5.18, 5.30 A) &rst ixpk= 1445, nxpk= 10, iat= 357, 421, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 23 GLU HN 28 ARG HN 4.00 (# 1447:10 Unique 4.48, 4.73 A) &rst ixpk= 1447, nxpk= 10, iat= 357, 436, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 24 ASP HN 28 ARG HN 4.00 (# 1448:10 Unique 3.27, 3.60 A) &rst ixpk= 1448, nxpk= 10, iat= 372, 436, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 126 PHE HE 28 ARG HN 6.30 (# 1449:10 Unique 3.92, 8.20 A) &rst ixpk= 1449, nxpk= 10, iat= -1, 436, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1=2008,2012, &end # # 126 PHE HE 29 ALA HN 6.20 (# 1450:10 Unique 3.02, 8.80 A) &rst ixpk= 1450, nxpk= 10, iat= -1, 460, r1= 1.30, r2= 1.80, r3= 6.96, r4= 7.46, igr1=2008,2012, &end # # 75 LEU MDX 29 ALA HN 5.00 (# 1451:10 Unique 4.84, 7.26 A) &rst ixpk= 1451, nxpk= 10, iat= -1, 460, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1216,1217,1218,1220,1221,1222, &end # # 22 ALA MB 29 ALA HN 5.00 (# 1452:10 Unique 4.96, 5.87 A) &rst ixpk= 1452, nxpk= 10, iat= -1, 460, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 351, 352, 353, &end # # 28 ARG HN 30 MET HN 4.50 (# 1453:10 Unique 3.92, 3.98 A) &rst ixpk= 1453, nxpk= 10, iat= 436, 470, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 32 TRP HB+ 31 GLY HN 5.00 (# 1454:10 Unique 4.62, 5.44 A) &rst ixpk= 1454, nxpk= 10, iat= -1, 487, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 498, 499, &end # # 0 AMB 10-2:1455 31 GLY HN 5.50 (# 1455:10 Single 0.00, 0.00 ) &rst ixpk= 1455, nxpk= 10, iat= -1, 487, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 498, 499, 543, 544, &end # # 0 AMB 10-2:1456 30 MET HN 5.00 (# 1456:10 Single 0.00, 0.00 ) &rst ixpk= 1456, nxpk= 10, iat= -1, 470, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 522, 523, 498, 499, &end # # 0 AMB 10-2:1457 30 MET HN 6.50 (# 1457:10 Single 0.00, 0.00 ) &rst ixpk= 1457, nxpk= 10, iat= -1, 470, r1= 1.30, r2= 1.80, r3= 8.76, r4= 9.26, igr1= 498, 499, 543, 544, 376, 377, &end # # 31 GLY HA- 30 MET HN 5.00 (# 1458:10 Unique 5.00, 5.24 A) &rst ixpk= 1458, nxpk= 10, iat= -1, 470, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 489, 490, &end # # 28 ARG HA 30 MET HN 5.00 (# 1459:10 Unique 4.09, 4.26 A) &rst ixpk= 1459, nxpk= 10, iat= 438, 470, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 18 ILE QG2 31 GLY HN 7.00 (# 1460:10 Unique 5.26, 6.31 A) &rst ixpk= 1460, nxpk= 10, iat= -1, 487, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr1= 287, 288, 289, &end # # 19 ILE QG2 31 GLY HN 4.00 (# 1461:10 Unique 2.62, 3.75 A) &rst ixpk= 1461, nxpk= 10, iat= -1, 487, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 306, 307, 308, &end # # 22 ALA MB 31 GLY HN 4.50 (# 1462:10 Unique 3.05, 3.58 A) &rst ixpk= 1462, nxpk= 10, iat= -1, 487, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 351, 352, 353, &end # # 30 MET ME 31 GLY HN 5.00 (# 1463:10 Unique 4.57, 5.63 A) &rst ixpk= 1463, nxpk= 10, iat= -1, 487, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 481, 482, 483, &end # # 0 AMB 10-2:1464 32 TRP HN 5.00 (# 1464:10 Single 0.00, 0.00 ) &rst ixpk= 1464, nxpk= 10, iat= -1, 494, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1= 351, 352, 353,1264,1265, &end # # 30 MET HB- 31 GLY HN 3.50 (# 1465:10 Unique 2.22, 2.87 A) &rst ixpk= 1465, nxpk= 10, iat= -1, 487, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 474, 475, &end # # 0 AMB 10-2:1466 31 GLY HN 5.00 (# 1466:10 Single 0.00, 0.00 ) &rst ixpk= 1466, nxpk= 10, iat= -1, 487, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 462, 522, 523, &end # # 28 ARG HA 32 TRP HN 5.00 (# 1467:10 Unique 4.02, 4.20 A) &rst ixpk= 1467, nxpk= 10, iat= 438, 494, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 29 ALA HN 31 GLY HN 5.00 (# 1468:10 Unique 4.48, 4.63 A) &rst ixpk= 1468, nxpk= 10, iat= 460, 487, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 32 TRP HD1 31 GLY HN 5.50 (# 1469:10 Unique 4.18, 4.81 A) &rst ixpk= 1469, nxpk= 10, iat= 502, 487, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 10-2:1470 32 TRP HN 5.00 (# 1470:10 Single 0.00, 0.00 ) &rst ixpk= 1470, nxpk= 10, iat= -1, 494, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 460, 507, &end # # 33 TYR HN 31 GLY HN 5.00 (# 1471:10 Unique 4.18, 4.46 A) &rst ixpk= 1471, nxpk= 10, iat= 518, 487, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 34 TYR HN 31 GLY HN 5.50 (# 1472:10 Unique 4.70, 4.85 A) &rst ixpk= 1472, nxpk= 10, iat= 539, 487, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 33 TYR HN 32 TRP HN 3.50 (# 1473:10 Unique 2.85, 2.99 A) &rst ixpk= 1473, nxpk= 10, iat= 518, 494, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 34 TYR HN 32 TRP HN 5.00 (# 1474:10 Unique 4.42, 4.55 A) &rst ixpk= 1474, nxpk= 10, iat= 539, 494, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 31 GLY HN 33 TYR HN 5.00 (# 1475:10 Unique 4.18, 4.46 A) &rst ixpk= 1475, nxpk= 10, iat= 487, 518, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 35 TYR HN 32 TRP HN 5.50 (# 1476:10 Unique 4.88, 5.01 A) &rst ixpk= 1476, nxpk= 10, iat= 560, 494, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 35 TYR HN 33 TYR HN 5.00 (# 1477:10 Unique 4.33, 4.53 A) &rst ixpk= 1477, nxpk= 10, iat= 560, 518, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 34 TYR HD 33 TYR HN 5.00 (# 1478:10 Unique 4.41, 6.17 A) &rst ixpk= 1478, nxpk= 10, iat= -1, 518, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 547, 556, &end # # 0 AMB 10-2:1479 33 TYR HN 6.00 (# 1479:10 Single 0.00, 0.00 ) &rst ixpk= 1479, nxpk= 10, iat= -1, 518, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 549, 554, 528, 533, &end # # 32 TRP HD1 33 TYR HN 5.00 (# 1480:10 Unique 4.64, 4.93 A) &rst ixpk= 1480, nxpk= 10, iat= 502, 518, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 30 MET HA 32 TRP HN 5.00 (# 1481:10 Unique 4.78, 5.05 A) &rst ixpk= 1481, nxpk= 10, iat= 472, 494, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:1482 32 TRP HN 7.00 (# 1482:10 Single 0.00, 0.00 ) &rst ixpk= 1482, nxpk= 10, iat= -1, 494, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32, igr1= 585, 586, 477, 478, &end # # 0 AMB 10-2:1483 33 TYR HN 6.00 (# 1483:10 Single 0.00, 0.00 ) &rst ixpk= 1483, nxpk= 10, iat= -1, 518, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 585, 586, 477, 478, &end # # 30 MET ME 32 TRP HN 6.00 (# 1484:10 Unique 5.74, 6.99 A) &rst ixpk= 1484, nxpk= 10, iat= -1, 494, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 481, 482, 483, &end # # 0 AMB 10-2:1485 32 TRP HN 6.00 (# 1485:10 Single 0.00, 0.00 ) &rst ixpk= 1485, nxpk= 10, iat= -1, 494, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 310, 311,1267,1268, &end # # 0 AMB 10-2:1486 33 TYR HN 5.00 (# 1486:10 Single 0.00, 0.00 ) &rst ixpk= 1486, nxpk= 10, iat= -1, 518, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1=1267,1268, 464, 465, 466, &end # # 36 LEU MDX 33 TYR HN 5.00 (# 1487:10 Unique 4.72, 6.18 A) &rst ixpk= 1487, nxpk= 10, iat= -1, 518, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 590, 591, 592, 594, 595, 596, &end # # 36 LEU MDX 32 TRP HN 5.50 (# 1488:10 Unique 6.10, 8.13 A) &rst ixpk= 1488, nxpk= 10, iat= -1, 494, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 590, 591, 592, 594, 595, 596, &end # # 18 ILE QG2 33 TYR HN 7.00 (# 1489:10 Unique 5.12, 5.67 A) &rst ixpk= 1489, nxpk= 10, iat= -1, 518, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr1= 287, 288, 289, &end # # 68 MET ME 33 TYR HN 5.00 (# 1491:10 Unique 4.66, 5.65 A) &rst ixpk= 1491, nxpk= 10, iat= -1, 518, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1127,1128,1129, &end # # 0 AMB 10-2:1493 34 TYR HN 5.00 (# 1493:10 Single 0.00, 0.00 ) &rst ixpk= 1493, nxpk= 10, iat= -1, 539, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 474, 475,1123,1124, &end # # 32 TRP HB+ 33 TYR HN 3.00 (# 1494:10 Unique 2.24, 2.77 A) &rst ixpk= 1494, nxpk= 10, iat= -1, 518, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 498, 499, &end # # 31 GLY HA- 33 TYR HN 5.00 (# 1495:10 Unique 4.44, 4.85 A) &rst ixpk= 1495, nxpk= 10, iat= -1, 518, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 489, 490, &end # # 31 GLY HN 34 TYR HN 6.00 (# 1496:10 Unique 4.70, 4.85 A) &rst ixpk= 1496, nxpk= 10, iat= 487, 539, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 35 TYR HN 34 TYR HN 3.50 (# 1497:10 Unique 2.99, 3.06 A) &rst ixpk= 1497, nxpk= 10, iat= 560, 539, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:1498 0 AMB 10-1:1498 5.00 (# 1498:10 Double 0.00, 0.00 ) &rst ixpk= 1498, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 494,1884, igr2= 539,1260, &end # # 0 AMB 10-2:1499 0 AMB 10-1:1499 5.20 (# 1499:10 Double 0.00, 0.00 ) &rst ixpk= 1499, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.35, r4= 7.85, igr1=1965,1970, 570, 575, igr2=1260, 539, &end # # 35 TYR HE 35 TYR HN 6.20 (# 1500:10 Unique 4.08, 5.25 A) &rst ixpk= 1500, nxpk= 10, iat= -1, 560, r1= 1.30, r2= 1.80, r3= 6.96, r4= 7.46, igr1= 570, 575, &end # # 0 AMB 10-2:1501 0 AMB 10-1:1501 5.80 (# 1501:10 Double 0.00, 0.00 ) &rst ixpk= 1501, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.78, r4= 9.28, igr1= 585, 586,1161,1162,1123,1124, igr2= 539,1260, &end # # 36 LEU HB- 35 TYR HN 6.00 (# 1502:10 Unique 4.29, 4.81 A) &rst ixpk= 1502, nxpk= 10, iat= -1, 560, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 585, 586, &end # # 0 AMB 10-2:1503 0 AMB 10-1:1503 5.00 (# 1503:10 Double 0.00, 0.00 ) &rst ixpk= 1503, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.34, r4= 7.84, igr1= 604, 605,1120,1121, 588, igr2= 539,1260, &end # # 18 ILE QG2 36 LEU HN 6.00 (# 1505:10 Unique 4.90, 5.73 A) &rst ixpk= 1505, nxpk= 10, iat= -1, 581, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 287, 288, 289, &end # # 36 LEU MDX 35 TYR HN 5.00 (# 1506:10 Unique 5.15, 7.25 A) &rst ixpk= 1506, nxpk= 10, iat= -1, 560, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 590, 591, 592, 594, 595, 596, &end # # 36 LEU HB+ 35 TYR HN 5.00 (# 1507:10 Unique 4.29, 4.81 A) &rst ixpk= 1507, nxpk= 10, iat= -1, 560, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 585, 586, &end # # 35 TYR HB+ 35 TYR HN 3.00 (# 1508:10 Unique 2.12, 3.00 A) &rst ixpk= 1508, nxpk= 10, iat= -1, 560, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 564, 565, &end # # 0 AMB 10-2:1509 36 LEU HN 5.00 (# 1509:10 Single 0.00, 0.00 ) &rst ixpk= 1509, nxpk= 10, iat= -1, 581, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 543, 544, 628, &end # # 18 ILE HA 35 TYR HN 7.00 (# 1510:10 Unique 5.22, 5.63 A) &rst ixpk= 1510, nxpk= 10, iat= 283, 560, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 0 AMB 10-2:1512 35 TYR HN 5.00 (# 1512:10 Single 0.00, 0.00 ) &rst ixpk= 1512, nxpk= 10, iat= -1, 560, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 489, 490, 583, &end # # 32 TRP HA 36 LEU HN 4.50 (# 1513:10 Unique 3.73, 4.05 A) &rst ixpk= 1513, nxpk= 10, iat= 496, 581, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:1515 36 LEU HN 4.50 (# 1515:10 Single 0.00, 0.00 ) &rst ixpk= 1515, nxpk= 10, iat= -1, 581, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 612, 624, &end # # 33 TYR HE 37 ASP HN 5.20 (# 1516:10 Unique 3.65, 5.34 A) &rst ixpk= 1516, nxpk= 10, iat= -1, 600, r1= 1.30, r2= 1.80, r3= 5.84, r4= 6.34, igr1= 528, 533, &end # # 34 TYR HD 37 ASP HN 6.00 (# 1517:10 Unique 5.90, 6.92 A) &rst ixpk= 1517, nxpk= 10, iat= -1, 600, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 547, 556, &end # # 35 TYR HN 37 ASP HN 5.00 (# 1518:10 Unique 4.41, 4.55 A) &rst ixpk= 1518, nxpk= 10, iat= 560, 600, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 40 LEU MDX 37 ASP HN 6.00 (# 1519:10 Unique 4.12, 5.94 A) &rst ixpk= 1519, nxpk= 10, iat= -1, 600, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 647, 648, 649, 651, 652, 653, &end # # 0 AMB 10-2:1520 38 ASP HN 5.00 (# 1520:10 Single 0.00, 0.00 ) &rst ixpk= 1520, nxpk= 10, iat= -1, 612, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 590, 591, 592, 594, 595, 596, 630, 631, 632, &end # # 36 LEU HB+ 38 ASP HN 6.00 (# 1521:10 Unique 4.62, 5.29 A) &rst ixpk= 1521, nxpk= 10, iat= -1, 612, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 585, 586, &end # # 0 AMB 10-2:1522 38 ASP HN 5.30 (# 1522:10 Single 0.00, 0.00 ) &rst ixpk= 1522, nxpk= 10, iat= -1, 612, r1= 1.30, r2= 1.80, r3= 6.68, r4= 7.18, igr1=1127,1128,1129, 645, &end # # 0 AMB 10-2:1523 38 ASP HN 5.00 (# 1523:10 Single 0.00, 0.00 ) &rst ixpk= 1523, nxpk= 10, iat= -1, 612, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 585, 586,1123,1124, &end # # 38 ASP HB+ 37 ASP HN 5.00 (# 1524:10 Unique 4.66, 4.95 A) &rst ixpk= 1524, nxpk= 10, iat= -1, 600, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 616, 617, &end # # 0 AMB 10-2:1525 37 ASP HN 6.00 (# 1525:10 Single 0.00, 0.00 ) &rst ixpk= 1525, nxpk= 10, iat= -1, 600, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1= 564, 565, 543, 544, 676, 677, 498, 499, &end # # 0 AMB 10-2:1526 37 ASP HN 5.80 (# 1526:10 Single 0.00, 0.00 ) &rst ixpk= 1526, nxpk= 10, iat= -1, 600, r1= 1.30, r2= 1.80, r3= 7.31, r4= 7.81, igr1= 564, 565, 498, 499, &end # # 0 AMB 10-2:1527 37 ASP HN 5.00 (# 1527:10 Single 0.00, 0.00 ) &rst ixpk= 1527, nxpk= 10, iat= -1, 600, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 628, 543, 544, &end # # 33 TYR HA 37 ASP HN 4.00 (# 1528:10 Unique 3.30, 3.54 A) &rst ixpk= 1528, nxpk= 10, iat= 520, 600, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 33 TYR HA 36 LEU HN 4.00 (# 1530:10 Unique 3.18, 3.29 A) &rst ixpk= 1530, nxpk= 10, iat= 520, 581, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 39 THR HA 38 ASP HN 6.00 (# 1531:10 Unique 5.19, 5.35 A) &rst ixpk= 1531, nxpk= 10, iat= 626, 612, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 36 LEU HA 38 ASP HN 5.00 (# 1532:10 Unique 4.56, 4.78 A) &rst ixpk= 1532, nxpk= 10, iat= 583, 612, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 36 LEU HN 38 ASP HN 4.00 (# 1533:10 Unique 3.84, 4.09 A) &rst ixpk= 1533, nxpk= 10, iat= 581, 612, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 40 LEU HN 38 ASP HN 5.00 (# 1534:10 Unique 4.00, 4.37 A) &rst ixpk= 1534, nxpk= 10, iat= 638, 612, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:1535 38 ASP HN 5.00 (# 1535:10 Single 0.00, 0.00 ) &rst ixpk= 1535, nxpk= 10, iat= -1, 612, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 564, 565, 676, 677, &end # # 0 AMB 10-2:1536 39 THR HN 4.00 (# 1536:10 Single 0.00, 0.00 ) &rst ixpk= 1536, nxpk= 10, iat= -1, 624, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1127,1128,1129, 645, 661, 662, &end # # 40 LEU HB- 39 THR HN 5.50 (# 1537:10 Unique 4.05, 5.12 A) &rst ixpk= 1537, nxpk= 10, iat= -1, 624, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 642, 643, &end # # 38 ASP HB- 40 LEU HN 6.00 (# 1538:10 Unique 4.95, 5.64 A) &rst ixpk= 1538, nxpk= 10, iat= -1, 638, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 616, 617, &end # # 38 ASP HB+ 40 LEU HN 6.00 (# 1539:10 Unique 4.95, 5.64 A) &rst ixpk= 1539, nxpk= 10, iat= -1, 638, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 616, 617, &end # # 38 ASP HA 40 LEU HN 5.00 (# 1540:10 Unique 4.41, 4.89 A) &rst ixpk= 1540, nxpk= 10, iat= 614, 638, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 37 ASP HN 39 THR HN 4.50 (# 1541:10 Unique 3.91, 4.09 A) &rst ixpk= 1541, nxpk= 10, iat= 600, 624, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 36 LEU HN 39 THR HN 5.00 (# 1542:10 Unique 4.47, 4.59 A) &rst ixpk= 1542, nxpk= 10, iat= 581, 624, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 40 LEU HB+ 41 GLU HN 4.00 (# 1543:10 Unique 2.56, 3.49 A) &rst ixpk= 1543, nxpk= 10, iat= -1, 657, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 642, 643, &end # # 109 THR HA 40 LEU HN 5.00 (# 1544:10 Unique 4.07, 4.21 A) &rst ixpk= 1544, nxpk= 10, iat=1712, 638, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:1546 40 LEU HN 6.00 (# 1546:10 Single 0.00, 0.00 ) &rst ixpk= 1546, nxpk= 10, iat= -1, 638, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 682, 686, 716, 720, &end # # 0 AMB 10-2:1548 40 LEU HN 5.00 (# 1548:10 Single 0.00, 0.00 ) &rst ixpk= 1548, nxpk= 10, iat= -1, 638, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 680, 688, 714, 722, &end # # 0 AMB 10-2:1549 41 GLU HN 5.00 (# 1549:10 Single 0.00, 0.00 ) &rst ixpk= 1549, nxpk= 10, iat= -1, 657, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 716, 720, 682, 686, &end # # 44 PHE HD 41 GLU HN 5.00 (# 1551:10 Unique 3.95, 5.14 A) &rst ixpk= 1551, nxpk= 10, iat= -1, 657, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 714, 722, &end # # 40 LEU HN 41 GLU HN 5.00 (# 1552:10 Unique 2.78, 4.45 A) &rst ixpk= 1552, nxpk= 10, iat= 638, 657, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:1553 45 MET HN 6.00 (# 1553:10 Single 0.00, 0.00 ) &rst ixpk= 1553, nxpk= 10, iat= -1, 726, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=1078,1640,1641,1642, &end # # 0 AMB 10-2:1554 45 MET HN 5.00 (# 1554:10 Single 0.00, 0.00 ) &rst ixpk= 1554, nxpk= 10, iat= -1, 726, r1= 1.30, r2= 1.80, r3= 7.85, r4= 8.35, igr1=1080,1081,1082,1084,1085,1086,1716,1717,1718,1335, 1336,1337,1339,1340,1341, &end # # 103 ILE HB 45 MET HN 5.00 (# 1555:10 Unique 4.92, 5.07 A) &rst ixpk= 1555, nxpk= 10, iat=1631, 726, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 64 GLU HG- 44 PHE HN 4.00 (# 1556:10 Unique 2.91, 4.24 A) &rst ixpk= 1556, nxpk= 10, iat= -1, 706, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1066,1067, &end # # 43 PRO HD- 44 PHE HN 6.00 (# 1557:10 Unique 5.57, 5.61 A) &rst ixpk= 1557, nxpk= 10, iat= -1, 706, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 693, 694, &end # # 66 LEU HA 44 PHE HN 5.00 (# 1558:10 Unique 4.26, 4.57 A) &rst ixpk= 1558, nxpk= 10, iat=1092, 706, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:1561 44 PHE HN 5.00 (# 1561:10 Single 0.00, 0.00 ) &rst ixpk= 1561, nxpk= 10, iat= -1, 706, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 682, 686, 716, 720, &end # # 44 PHE HN 45 MET HN 5.00 (# 1562:10 Unique 4.07, 4.16 A) &rst ixpk= 1562, nxpk= 10, iat= 706, 726, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 103 ILE HN 45 MET HN 5.00 (# 1563:10 Unique 4.60, 4.86 A) &rst ixpk= 1563, nxpk= 10, iat=1627, 726, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 44 PHE HE 45 MET HN 6.00 (# 1564:10 Unique 5.35, 6.53 A) &rst ixpk= 1564, nxpk= 10, iat= -1, 726, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 716, 720, &end # # 44 PHE HD 46 GLY HN 6.00 (# 1565:10 Unique 4.20, 6.09 A) &rst ixpk= 1565, nxpk= 10, iat= -1, 743, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 714, 722, &end # # 44 PHE HE 46 GLY HN 6.00 (# 1566:10 Unique 4.20, 6.22 A) &rst ixpk= 1566, nxpk= 10, iat= -1, 743, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 716, 720, &end # # 103 ILE HN 46 GLY HN 5.00 (# 1567:10 Unique 4.22, 4.46 A) &rst ixpk= 1567, nxpk= 10, iat=1627, 743, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:1568 45 MET HN 5.00 (# 1568:10 Single 0.00, 0.00 ) &rst ixpk= 1568, nxpk= 10, iat= -1, 726, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1633,1634,1635,1380,1381,1382, &end # # 63 VAL MGY 46 GLY HN 4.00 (# 1569:10 Unique 2.41, 4.91 A) &rst ixpk= 1569, nxpk= 10, iat= -1, 743, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1=1049,1050,1051,1053,1054,1055, &end # # 0 AMB 10-2:1570 47 LYS HN 5.50 (# 1570:10 Single 0.00, 0.00 ) &rst ixpk= 1570, nxpk= 10, iat= -1, 750, r1= 1.30, r2= 1.80, r3= 8.64, r4= 9.14, igr1=1080,1081,1082,1084,1085,1086,1335,1336,1337,1339, 1340,1341,1716,1717,1718, &end # # 63 VAL MGY 47 LYS HN 5.00 (# 1571:10 Unique 5.22, 7.13 A) &rst ixpk= 1571, nxpk= 10, iat= -1, 750, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1049,1050,1051,1053,1054,1055, &end # # 100 ILE HG1- 46 GLY HN 6.80 (# 1572:10 Unique 3.75, 4.88 A) &rst ixpk= 1572, nxpk= 10, iat= -1, 743, r1= 1.30, r2= 1.80, r3= 7.63, r4= 8.13, igr1=1593,1594, &end # # 101 GLU HG+ 47 LYS HN 4.50 (# 1574:10 Unique 3.26, 3.99 A) &rst ixpk= 1574, nxpk= 10, iat= -1, 750, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1609,1610, &end # # 47 LYS HE+ 47 LYS HN 5.50 (# 1575:10 Unique 4.60, 5.20 A) &rst ixpk= 1575, nxpk= 10, iat= -1, 750, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 763, 764, &end # # 102 ALA HA 46 GLY HN 5.50 (# 1576:10 Unique 4.41, 5.06 A) &rst ixpk= 1576, nxpk= 10, iat=1619, 743, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 103 ILE HN 47 LYS HN 4.40 (# 1577:10 Unique 3.45, 3.85 A) &rst ixpk= 1577, nxpk= 10, iat=1627, 750, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 48 TRP HN 47 LYS HN 5.00 (# 1578:10 Unique 4.20, 4.24 A) &rst ixpk= 1578, nxpk= 10, iat= 772, 750, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 48 TRP HE1 49 LYS HN 5.00 (# 1579:10 Unique 5.13, 5.25 A) &rst ixpk= 1579, nxpk= 10, iat= 782, 796, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 48 TRP HN 49 LYS HN 5.00 (# 1580:10 Unique 4.20, 4.21 A) &rst ixpk= 1580, nxpk= 10, iat= 772, 796, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 101 GLU HN 49 LYS HN 4.50 (# 1581:10 Unique 3.65, 3.93 A) &rst ixpk= 1581, nxpk= 10, iat=1602, 796, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 50 LYS HN 49 LYS HN 4.50 (# 1582:10 Unique 4.12, 4.18 A) &rst ixpk= 1582, nxpk= 10, iat= 818, 796, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 48 TRP HD1 50 LYS HN 4.50 (# 1583:10 Unique 3.65, 3.79 A) &rst ixpk= 1583, nxpk= 10, iat= 780, 818, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 48 TRP HA 50 LYS HN 5.50 (# 1584:10 Unique 5.04, 5.16 A) &rst ixpk= 1584, nxpk= 10, iat= 774, 818, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 60 GLU HA 49 LYS HN 5.00 (# 1585:10 Unique 4.34, 4.54 A) &rst ixpk= 1585, nxpk= 10, iat= 994, 796, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 101 GLU HB+ 49 LYS HN 5.50 (# 1587:10 Unique 4.25, 4.78 A) &rst ixpk= 1587, nxpk= 10, iat= -1, 796, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1606,1607, &end # # 0 AMB 10-2:1588 49 LYS HN 5.00 (# 1588:10 Single 0.00, 0.00 ) &rst ixpk= 1588, nxpk= 10, iat= -1, 796, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1606,1607,1011,1012, &end # # 0 AMB 10-2:1590 50 LYS HN 3.00 (# 1590:10 Single 0.00, 0.00 ) &rst ixpk= 1590, nxpk= 10, iat= -1, 818, r1= 1.30, r2= 1.80, r3= 3.92, r4= 4.42, igr1= 822, 823, 964, 965, 966, &end # # 59 GLU HN 50 LYS HN 4.00 (# 1591:10 Unique 2.98, 3.32 A) &rst ixpk= 1591, nxpk= 10, iat= 977, 818, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 50 LYS HN 51 LYS HN 5.00 (# 1592:10 Unique 4.14, 4.51 A) &rst ixpk= 1592, nxpk= 10, iat= 818, 840, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:1593 52 SER HN 6.00 (# 1593:10 Single 0.00, 0.00 ) &rst ixpk= 1593, nxpk= 10, iat= -1, 862, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 822, 823, 847, 848, &end # # 51 LYS HB- 52 SER HN 5.50 (# 1594:10 Unique 1.91, 3.86 A) &rst ixpk= 1594, nxpk= 10, iat= -1, 862, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 844, 845, &end # # 24 ASP HB+ 27 GLU HN 3.50 (# 1595:10 Unique 2.13, 2.84 A) &rst ixpk= 1595, nxpk= 10, iat= -1, 421, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 376, 377, &end # # 59 GLU HB+ 59 GLU HN 3.00 (# 1596:10 Unique 2.19, 2.90 A) &rst ixpk= 1596, nxpk= 10, iat= -1, 977, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1= 981, 982, &end # # 0 AMB 10-2:1597 61 LYS HN 5.50 (# 1597:10 Single 0.00, 0.00 ) &rst ixpk= 1597, nxpk= 10, iat= -1,1007, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69, igr1= 822, 823, 964, 965, 966, &end # # 63 VAL MGY 61 LYS HN 5.00 (# 1598:10 Unique 4.97, 6.48 A) &rst ixpk= 1598, nxpk= 10, iat= -1,1007, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1049,1050,1051,1053,1054,1055, &end # # 48 TRP HB- 61 LYS HN 4.00 (# 1599:10 Unique 2.30, 3.41 A) &rst ixpk= 1599, nxpk= 10, iat= -1,1007, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 776, 777, &end # # 48 TRP HD1 61 LYS HN 5.40 (# 1600:10 Unique 4.54, 4.80 A) &rst ixpk= 1600, nxpk= 10, iat= 780,1007, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, &end # # 93 TYR HD 83 ALA HN 7.50 (# 1601:10 Unique 4.78, 6.98 A) &rst ixpk= 1601, nxpk= 10, iat= -1,1345, r1= 1.30, r2= 1.80, r3= 8.42, r4= 8.92, igr1=1482,1491, &end # # 50 LYS HN 61 LYS HN 4.00 (# 1602:10 Unique 3.51, 3.79 A) &rst ixpk= 1602, nxpk= 10, iat= 818,1007, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:1603 0 AMB 10-1:1603 5.00 (# 1603:10 Double 0.00, 0.00 ) &rst ixpk= 1603, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 772,1074, igr2=1029,1345, &end # # 63 VAL HN 0 AMB 10-1:1604 5.00 (# 1604:10 Single 0.00, 0.00 ) &rst ixpk= 1604, nxpk= 10, iat=1043, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1029,1345, &end # # 0 AMB 10-2:1605 63 VAL HN 5.00 (# 1605:10 Single 0.00, 0.00 ) &rst ixpk= 1605, nxpk= 10, iat= -1,1043, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 776, 777, 745, 746, &end # # 48 TRP HB- 63 VAL HN 6.00 (# 1606:10 Unique 4.41, 5.24 A) &rst ixpk= 1606, nxpk= 10, iat= -1,1043, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 776, 777, &end # # 0 AMB 10-2:1607 63 VAL HN 5.00 (# 1607:10 Single 0.00, 0.00 ) &rst ixpk= 1607, nxpk= 10, iat= -1,1043, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1371, 996, 997, &end # # 0 AMB 10-2:1608 63 VAL HN 4.50 (# 1608:10 Single 0.00, 0.00 ) &rst ixpk= 1608, nxpk= 10, iat= -1,1043, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 760, 761,1333, &end # # 0 AMB 10-2:1609 63 VAL HN 4.80 (# 1609:10 Single 0.00, 0.00 ) &rst ixpk= 1609, nxpk= 10, iat= -1,1043, r1= 1.30, r2= 1.80, r3= 6.79, r4= 7.29, igr1=1593,1594, 757, 758,1014,1015,1014,1015, &end # # 103 ILE QD1 63 VAL HN 5.00 (# 1610:10 Unique 4.29, 6.05 A) &rst ixpk= 1610, nxpk= 10, iat= -1,1043, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1640,1641,1642, &end # # 100 ILE QD1 63 VAL HN 5.00 (# 1611:10 Unique 3.60, 5.11 A) &rst ixpk= 1611, nxpk= 10, iat= -1,1043, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1596,1597,1598, &end # # 63 VAL MGX 63 VAL HN 3.00 (# 1612:10 Unique 2.19, 3.56 A) &rst ixpk= 1612, nxpk= 10, iat= -1,1043, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=1049,1050,1051,1053,1054,1055, &end # # 82 VAL MGX 64 GLU HN 5.00 (# 1613:10 Unique 2.06, 4.26 A) &rst ixpk= 1613, nxpk= 10, iat= -1,1059, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1335,1336,1337,1339,1340,1341, &end # # 66 LEU MDX 64 GLU HN 5.00 (# 1614:10 Unique 4.59, 6.29 A) &rst ixpk= 1614, nxpk= 10, iat= -1,1059, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1099,1100,1101,1103,1104,1105, &end # # 85 ILE HG1+ 64 GLU HN 4.00 (# 1615:10 Unique 3.21, 4.54 A) &rst ixpk= 1615, nxpk= 10, iat= -1,1059, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1377,1378, &end # # 82 VAL HA 64 GLU HN 6.00 (# 1616:10 Unique 3.44, 3.85 A) &rst ixpk= 1616, nxpk= 10, iat=1331,1059, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 65 VAL HN 64 GLU HN 5.00 (# 1617:10 Unique 4.13, 4.23 A) &rst ixpk= 1617, nxpk= 10, iat=1074,1059, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:1618 64 GLU HN 4.00 (# 1618:10 Single 0.00, 0.00 ) &rst ixpk= 1618, nxpk= 10, iat= -1,1059, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1043, 743, &end # # 85 ILE HN 64 GLU HN 4.20 (# 1619:10 Unique 3.41, 3.82 A) &rst ixpk= 1619, nxpk= 10, iat=1367,1059, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 93 TYR HD 84 ASP HN 6.00 (# 1621:10 Unique 3.74, 5.44 A) &rst ixpk= 1621, nxpk= 10, iat= -1,1355, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1=1482,1491, &end # # 84 ASP HA 64 GLU HN 4.00 (# 1623:10 Unique 4.17, 4.43 A) &rst ixpk= 1623, nxpk= 10, iat=1357,1059, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 84 ASP HA 63 VAL HN 5.20 (# 1624:10 Unique 4.80, 5.20 A) &rst ixpk= 1624, nxpk= 10, iat=1357,1043, r1= 1.30, r2= 1.80, r3= 5.20, r4= 5.70, &end # # 0 AMB 10-2:1626 64 GLU HN 3.00 (# 1626:10 Single 0.00, 0.00 ) &rst ixpk= 1626, nxpk= 10, iat= -1,1059, r1= 1.30, r2= 1.80, r3= 3.92, r4= 4.42, igr1=1377,1378,1349,1350,1351, &end # # 0 AMB 10-2:1627 0 AMB 10-1:1627 5.00 (# 1627:10 Double 0.00, 0.00 ) &rst ixpk= 1627, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 803, 804,1035,1036,1037,1377,1378,1377,1378, igr2= 772,1074, &end # # 65 VAL HN 66 LEU HN 5.00 (# 1628:10 Unique 4.44, 4.55 A) &rst ixpk= 1628, nxpk= 10, iat=1074,1090, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:1629 66 LEU HN 6.00 (# 1629:10 Single 0.00, 0.00 ) &rst ixpk= 1629, nxpk= 10, iat= -1,1090, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 680, 688, 714, 722, &end # # 82 VAL HA 67 GLY HN 5.00 (# 1630:10 Unique 4.59, 5.21 A) &rst ixpk= 1630, nxpk= 10, iat=1331,1109, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 80 VAL HB 66 LEU HN 5.50 (# 1633:10 Unique 3.12, 4.00 A) &rst ixpk= 1633, nxpk= 10, iat=1302,1090, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 66 LEU HB+ 66 LEU HN 3.50 (# 1635:10 Unique 2.22, 2.96 A) &rst ixpk= 1635, nxpk= 10, iat= -1,1090, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1094,1095, &end # # 0 AMB 10-2:1636 66 LEU HN 3.00 (# 1636:10 Single 0.00, 0.00 ) &rst ixpk= 1636, nxpk= 10, iat= -1,1090, r1= 1.30, r2= 1.80, r3= 4.60, r4= 5.10, igr1=1099,1100,1101,1103,1104,1105,1099,1100,1101,1103, 1104,1105,1097, &end # # 80 VAL HA 67 GLY HN 5.00 (# 1637:10 Unique 4.00, 4.64 A) &rst ixpk= 1637, nxpk= 10, iat=1300,1109, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:1638 68 MET HN 5.00 (# 1638:10 Single 0.00, 0.00 ) &rst ixpk= 1638, nxpk= 10, iat= -1,1116, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1135, 602, &end # # 68 MET HG+ 68 MET HN 3.00 (# 1639:10 Unique 1.69, 4.06 A) &rst ixpk= 1639, nxpk= 10, iat= -1,1116, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1123,1124, &end # # 68 MET HB- 68 MET HN 4.00 (# 1640:10 Unique 2.77, 3.46 A) &rst ixpk= 1640, nxpk= 10, iat= -1,1116, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1120,1121, &end # # 68 MET HG- 68 MET HN 4.50 (# 1641:10 Unique 1.69, 4.06 A) &rst ixpk= 1641, nxpk= 10, iat= -1,1116, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1123,1124, &end # # 80 VAL MGY 68 MET HN 5.00 (# 1642:10 Unique 3.60, 5.68 A) &rst ixpk= 1642, nxpk= 10, iat= -1,1116, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1304,1305,1306,1308,1309,1310, &end # # 80 VAL MGX 69 ALA HN 5.00 (# 1643:10 Unique 3.66, 5.81 A) &rst ixpk= 1643, nxpk= 10, iat= -1,1133, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1304,1305,1306,1308,1309,1310, &end # # 0 AMB 10-2:1644 69 ALA HN 4.80 (# 1644:10 Single 0.00, 0.00 ) &rst ixpk= 1644, nxpk= 10, iat= -1,1133, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1=1321,1322,1185,1186, &end # # 68 MET HG+ 69 ALA HN 4.50 (# 1645:10 Unique 2.49, 3.72 A) &rst ixpk= 1645, nxpk= 10, iat= -1,1133, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1123,1124, &end # # 79 TYR HB- 69 ALA HN 4.00 (# 1646:10 Unique 3.08, 4.65 A) &rst ixpk= 1646, nxpk= 10, iat= -1,1133, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1281,1282, &end # # 0 AMB 10-2:1647 69 ALA HN 5.00 (# 1647:10 Single 0.00, 0.00 ) &rst ixpk= 1647, nxpk= 10, iat= -1,1133, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1144,1145,1111,1112, &end # # 70 PRO HD- 69 ALA HN 5.00 (# 1648:10 Unique 4.53, 4.86 A) &rst ixpk= 1648, nxpk= 10, iat= -1,1133, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1144,1145, &end # # 70 PRO HD+ 71 ASP HN 5.50 (# 1650:10 Unique 5.42, 5.57 A) &rst ixpk= 1650, nxpk= 10, iat= -1,1157, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1144,1145, &end # # 0 AMB 10-2:1651 69 ALA HN 5.00 (# 1651:10 Single 0.00, 0.00 ) &rst ixpk= 1651, nxpk= 10, iat= -1,1133, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1287,1292, 528, 533, &end # # 80 VAL HN 69 ALA HN 5.00 (# 1652:10 Unique 4.19, 4.60 A) &rst ixpk= 1652, nxpk= 10, iat=1298,1133, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 72 ASP HB- 71 ASP HN 5.00 (# 1654:10 Unique 5.08, 5.79 A) &rst ixpk= 1654, nxpk= 10, iat= -1,1157, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1173,1174, &end # # 75 LEU MDY 72 ASP HN 5.00 (# 1655:10 Unique 5.02, 6.51 A) &rst ixpk= 1655, nxpk= 10, iat= -1,1169, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1216,1217,1218,1220,1221,1222, &end # # 75 LEU MDX 72 ASP HN 5.00 (# 1656:10 Unique 5.02, 6.51 A) &rst ixpk= 1656, nxpk= 10, iat= -1,1169, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1216,1217,1218,1220,1221,1222, &end # # 71 ASP HN 73 GLU HN 5.00 (# 1657:10 Unique 4.20, 4.55 A) &rst ixpk= 1657, nxpk= 10, iat=1157,1181, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 75 LEU HN 73 GLU HN 5.00 (# 1658:10 Unique 4.79, 4.95 A) &rst ixpk= 1658, nxpk= 10, iat=1207,1181, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 74 CYS HA 73 GLU HN 5.00 (# 1659:10 Unique 4.61, 4.67 A) &rst ixpk= 1659, nxpk= 10, iat=1198,1181, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 71 ASP HA 73 GLU HN 4.00 (# 1661:10 Unique 3.30, 3.41 A) &rst ixpk= 1661, nxpk= 10, iat=1159,1181, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:1662 73 GLU HN 3.00 (# 1662:10 Single 0.00, 0.00 ) &rst ixpk= 1662, nxpk= 10, iat= -1,1181, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28, igr1=1185,1186,1188,1189, &end # # 0 AMB 10-2:1663 73 GLU HN 3.80 (# 1663:10 Single 0.00, 0.00 ) &rst ixpk= 1663, nxpk= 10, iat= -1,1181, r1= 1.30, r2= 1.80, r3= 4.79, r4= 5.29, igr1=1185,1186,1147,1148, &end # # 69 ALA MB 74 CYS HN 5.00 (# 1664:10 Unique 3.57, 4.79 A) &rst ixpk= 1664, nxpk= 10, iat= -1,1196, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1137,1138,1139, &end # # 0 AMB 10-2:1665 74 CYS HN 5.00 (# 1665:10 Single 0.00, 0.00 ) &rst ixpk= 1665, nxpk= 10, iat= -1,1196, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1211,1212,1233,1234, &end # # 69 ALA MB 73 GLU HN 5.00 (# 1666:10 Unique 3.97, 5.42 A) &rst ixpk= 1666, nxpk= 10, iat= -1,1181, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1137,1138,1139, &end # # 74 CYS HB- 75 LEU HN 4.50 (# 1667:10 Unique 1.88, 4.09 A) &rst ixpk= 1667, nxpk= 10, iat= -1,1207, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1200,1201, &end # # 74 CYS HB+ 75 LEU HN 4.50 (# 1668:10 Unique 1.88, 4.09 A) &rst ixpk= 1668, nxpk= 10, iat= -1,1207, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1200,1201, &end # # 79 TYR HD 74 CYS HN 6.00 (# 1669:10 Unique 6.06, 6.77 A) &rst ixpk= 1669, nxpk= 10, iat= -1,1196, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1=1285,1294, &end # # 0 AMB 10-2:1670 74 CYS HN 5.50 (# 1670:10 Single 0.00, 0.00 ) &rst ixpk= 1670, nxpk= 10, iat= -1,1196, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1287,1292, 528, 533, &end # # 79 TYR HE 75 LEU HN 6.00 (# 1671:10 Unique 4.23, 6.99 A) &rst ixpk= 1671, nxpk= 10, iat= -1,1207, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1=1287,1292, &end # # 0 AMB 10-2:1672 74 CYS HN 6.00 (# 1672:10 Single 0.00, 0.00 ) &rst ixpk= 1672, nxpk= 10, iat= -1,1196, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1=1157,1248, &end # # 0 AMB 10-2:1673 74 CYS HN 6.00 (# 1673:10 Single 0.00, 0.00 ) &rst ixpk= 1673, nxpk= 10, iat= -1,1196, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1=1226,1260, &end # # 73 GLU HN 75 LEU HN 5.00 (# 1674:10 Unique 4.79, 4.95 A) &rst ixpk= 1674, nxpk= 10, iat=1181,1207, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 79 TYR HD 76 LYS HN 6.00 (# 1675:10 Unique 5.49, 7.41 A) &rst ixpk= 1675, nxpk= 10, iat= -1,1226, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1=1285,1294, &end # # 79 TYR HE 76 LYS HN 5.00 (# 1676:10 Unique 4.25, 7.15 A) &rst ixpk= 1676, nxpk= 10, iat= -1,1226, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1287,1292, &end # # 76 LYS HA 75 LEU HN 5.20 (# 1677:10 Unique 4.51, 4.66 A) &rst ixpk= 1677, nxpk= 10, iat=1228,1207, r1= 1.30, r2= 1.80, r3= 5.20, r4= 5.70, &end # # 73 GLU HA 75 LEU HN 4.00 (# 1678:10 Unique 4.28, 4.65 A) &rst ixpk= 1678, nxpk= 10, iat=1183,1207, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 75 LEU MDX 76 LYS HN 5.00 (# 1679:10 Unique 5.07, 6.06 A) &rst ixpk= 1679, nxpk= 10, iat= -1,1226, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1216,1217,1218,1220,1221,1222, &end # # 29 ALA MB 76 LYS HN 4.00 (# 1680:10 Unique 2.06, 3.14 A) &rst ixpk= 1680, nxpk= 10, iat= -1,1226, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 464, 465, 466, &end # # 29 ALA MB 77 ASP HN 5.00 (# 1681:10 Unique 3.61, 4.65 A) &rst ixpk= 1681, nxpk= 10, iat= -1,1248, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 464, 465, 466, &end # # 75 LEU MDX 77 ASP HN 6.00 (# 1682:10 Unique 6.94, 7.72 A) &rst ixpk= 1682, nxpk= 10, iat= -1,1248, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1216,1217,1218,1220,1221,1222, &end # # 0 AMB 10-2:1683 77 ASP HN 6.00 (# 1683:10 Single 0.00, 0.00 ) &rst ixpk= 1683, nxpk= 10, iat= -1,1248, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=1214, 481, 482, 483, &end # # 77 ASP HB- 76 LYS HN 5.00 (# 1684:10 Unique 4.51, 5.27 A) &rst ixpk= 1684, nxpk= 10, iat= -1,1226, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1252,1253, &end # # 74 CYS HB- 76 LYS HN 5.50 (# 1685:10 Unique 2.98, 4.88 A) &rst ixpk= 1685, nxpk= 10, iat= -1,1226, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1200,1201, &end # # 76 LYS HE+ 76 LYS HN 5.50 (# 1686:10 Unique 3.78, 4.92 A) &rst ixpk= 1686, nxpk= 10, iat= -1,1226, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1239,1240, &end # # 75 LEU HA 77 ASP HN 5.00 (# 1688:10 Unique 4.97, 5.18 A) &rst ixpk= 1688, nxpk= 10, iat=1209,1248, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 78 MET HB+ 78 MET HN 3.80 (# 1689:10 Unique 2.28, 3.10 A) &rst ixpk= 1689, nxpk= 10, iat= -1,1260, r1= 1.30, r2= 1.80, r3= 4.27, r4= 4.77, igr1=1264,1265, &end # # 0 AMB 10-2:1690 78 MET HN 6.00 (# 1690:10 Single 0.00, 0.00 ) &rst ixpk= 1690, nxpk= 10, iat= -1,1260, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1127,1128,1129,1548,1236,1237, &end # # 78 MET ME 78 MET HN 4.00 (# 1691:10 Unique 2.47, 4.10 A) &rst ixpk= 1691, nxpk= 10, iat= -1,1260, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1271,1272,1273, &end # # 124 TYR HE 78 MET HN 5.20 (# 1692:10 Unique 4.25, 6.27 A) &rst ixpk= 1692, nxpk= 10, iat= -1,1260, r1= 1.30, r2= 1.80, r3= 5.84, r4= 6.34, igr1=1965,1970, &end # # 79 TYR HD 78 MET HN 5.50 (# 1693:10 Unique 3.27, 5.87 A) &rst ixpk= 1693, nxpk= 10, iat= -1,1260, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1285,1294, &end # # 80 VAL HN 79 TYR HN 5.00 (# 1694:10 Unique 4.34, 4.38 A) &rst ixpk= 1694, nxpk= 10, iat=1298,1277, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:1695 79 TYR HN 6.00 (# 1695:10 Single 0.00, 0.00 ) &rst ixpk= 1695, nxpk= 10, iat= -1,1277, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1=1260,1226, &end # # 0 AMB 10-2:1696 80 VAL HN 6.00 (# 1696:10 Single 0.00, 0.00 ) &rst ixpk= 1696, nxpk= 10, iat= -1,1298, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=1287,1292, 528, 533, &end # # 79 TYR HN 80 VAL HN 5.00 (# 1697:10 Unique 4.34, 4.38 A) &rst ixpk= 1697, nxpk= 10, iat=1277,1298, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 74 CYS HA 79 TYR HN 5.00 (# 1698:10 Unique 4.16, 4.56 A) &rst ixpk= 1698, nxpk= 10, iat=1198,1277, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:1699 79 TYR HN 5.00 (# 1699:10 Single 0.00, 0.00 ) &rst ixpk= 1699, nxpk= 10, iat= -1,1277, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1499,1521, &end # # 74 CYS HB+ 79 TYR HN 5.00 (# 1700:10 Unique 3.28, 4.50 A) &rst ixpk= 1700, nxpk= 10, iat= -1,1277, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1200,1201, &end # # 94 THR HA 80 VAL HN 4.20 (# 1701:10 Unique 3.33, 3.66 A) &rst ixpk= 1701, nxpk= 10, iat=1497,1298, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 0 AMB 10-2:1702 80 VAL HN 5.00 (# 1702:10 Single 0.00, 0.00 ) &rst ixpk= 1702, nxpk= 10, iat= -1,1298, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1314,1495, &end # # 96 LYS HB- 80 VAL HN 6.00 (# 1703:10 Unique 2.97, 4.43 A) &rst ixpk= 1703, nxpk= 10, iat= -1,1298, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1=1523,1524, &end # # 80 VAL HN 81 GLU HN 5.00 (# 1704:10 Unique 4.26, 4.33 A) &rst ixpk= 1704, nxpk= 10, iat=1298,1314, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 82 VAL HN 81 GLU HN 5.00 (# 1705:10 Unique 4.25, 4.33 A) &rst ixpk= 1705, nxpk= 10, iat=1329,1314, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:1706 82 VAL HN 4.00 (# 1706:10 Single 0.00, 0.00 ) &rst ixpk= 1706, nxpk= 10, iat= -1,1329, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1314,1495, &end # # 93 TYR HD 82 VAL HN 7.00 (# 1707:10 Unique 4.27, 5.91 A) &rst ixpk= 1707, nxpk= 10, iat= -1,1329, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1=1482,1491, &end # # 0 AMB 10-2:1708 0 AMB 10-1:1708 3.00 (# 1708:10 Double 0.00, 0.00 ) &rst ixpk= 1708, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1=1770,1321,1322, igr2=1785,1314, &end # # 81 GLU HB+ 81 GLU HN 3.00 (# 1709:10 Unique 2.18, 2.88 A) &rst ixpk= 1709, nxpk= 10, iat= -1,1314, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1318,1319, &end # # 81 GLU HB- 81 GLU HN 4.00 (# 1710:10 Unique 2.18, 2.88 A) &rst ixpk= 1710, nxpk= 10, iat= -1,1314, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1318,1319, &end # # 82 VAL HA 83 ALA HN 3.00 (# 1711:10 Unique 2.26, 2.42 A) &rst ixpk= 1711, nxpk= 10, iat=1331,1345, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 82 VAL MGX 64 GLU HN 5.00 (# 1712:10 Unique 2.06, 4.26 A) &rst ixpk= 1712, nxpk= 10, iat= -1,1059, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1335,1336,1337,1339,1340,1341, &end # # 63 VAL MGX 85 ILE HN 5.00 (# 1713:10 Unique 2.80, 4.96 A) &rst ixpk= 1713, nxpk= 10, iat= -1,1367, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1049,1050,1051,1053,1054,1055, &end # # 0 AMB 10-2:1714 86 GLY HN 4.00 (# 1714:10 Single 0.00, 0.00 ) &rst ixpk= 1714, nxpk= 10, iat= -1,1386, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1422,1367, &end # # 87 GLY HN 86 GLY HN 3.00 (# 1715:10 Unique 1.84, 1.88 A) &rst ixpk= 1715, nxpk= 10, iat=1393,1386, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 10-2:1716 86 GLY HN 5.00 (# 1716:10 Single 0.00, 0.00 ) &rst ixpk= 1716, nxpk= 10, iat= -1,1386, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1371,1404,1405, &end # # 0 AMB 10-2:1717 86 GLY HN 5.00 (# 1717:10 Single 0.00, 0.00 ) &rst ixpk= 1717, nxpk= 10, iat= -1,1386, r1= 1.30, r2= 1.80, r3= 6.92, r4= 7.42, igr1=1377,1378,1407,1408,1349,1350,1351, &end # # 88 LYS HG+ 89 ASP HN 5.00 (# 1721:10 Unique 3.57, 4.24 A) &rst ixpk= 1721, nxpk= 10, iat= -1,1422, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1407,1408, &end # # 84 ASP HN 91 ASP HN 5.00 (# 1722:10 Unique 4.04, 4.41 A) &rst ixpk= 1722, nxpk= 10, iat=1355,1446, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:1723 92 VAL HN 6.00 (# 1723:10 Single 0.00, 0.00 ) &rst ixpk= 1723, nxpk= 10, iat= -1,1458, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1=1355,1345, &end # # 93 TYR HE 91 ASP HN 7.00 (# 1724:10 Unique 5.08, 6.51 A) &rst ixpk= 1724, nxpk= 10, iat= -1,1446, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1=1484,1489, &end # # 93 TYR HD 92 VAL HN 7.00 (# 1725:10 Unique 3.51, 5.38 A) &rst ixpk= 1725, nxpk= 10, iat= -1,1458, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1=1482,1491, &end # # 93 TYR HE 92 VAL HN 7.00 (# 1726:10 Unique 3.70, 5.48 A) &rst ixpk= 1726, nxpk= 10, iat= -1,1458, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1=1484,1489, &end # # 91 ASP HB- 91 ASP HN 4.00 (# 1727:10 Unique 2.20, 2.94 A) &rst ixpk= 1727, nxpk= 10, iat= -1,1446, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1450,1451, &end # # 91 ASP HB+ 92 VAL HN 4.00 (# 1728:10 Unique 2.82, 3.61 A) &rst ixpk= 1728, nxpk= 10, iat= -1,1458, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1450,1451, &end # # 93 TYR HE 93 TYR HN 6.00 (# 1729:10 Unique 3.91, 4.93 A) &rst ixpk= 1729, nxpk= 10, iat= -1,1474, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1=1484,1489, &end # # 83 ALA HA 92 VAL HN 5.20 (# 1730:10 Unique 4.51, 4.63 A) &rst ixpk= 1730, nxpk= 10, iat=1347,1458, r1= 1.30, r2= 1.80, r3= 5.20, r4= 5.70, &end # # 0 AMB 10-2:1731 94 THR HN 5.00 (# 1731:10 Single 0.00, 0.00 ) &rst ixpk= 1731, nxpk= 10, iat= -1,1495, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1464,1465,1466,1468,1469,1470,1464,1465,1466,1468, 1469,1470, &end # # 95 ALA MB 94 THR HN 6.50 (# 1732:10 Unique 4.10, 4.95 A) &rst ixpk= 1732, nxpk= 10, iat= -1,1495, r1= 1.30, r2= 1.80, r3= 7.81, r4= 8.31, igr1=1513,1514,1515, &end # # 82 VAL MGY 94 THR HN 7.00 (# 1733:10 Unique 4.75, 7.00 A) &rst ixpk= 1733, nxpk= 10, iat= -1,1495, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr1=1335,1336,1337,1339,1340,1341, &end # # 48 TRP HZ3 94 THR HN 5.50 (# 1734:10 Unique 4.37, 4.67 A) &rst ixpk= 1734, nxpk= 10, iat= 789,1495, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 93 TYR HE 94 THR HN 7.50 (# 1735:10 Unique 6.90, 7.27 A) &rst ixpk= 1735, nxpk= 10, iat= -1,1495, r1= 1.30, r2= 1.80, r3= 8.42, r4= 8.92, igr1=1484,1489, &end # # 82 VAL HN 94 THR HN 5.00 (# 1736:10 Unique 4.68, 4.82 A) &rst ixpk= 1736, nxpk= 10, iat=1329,1495, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 79 TYR HA 95 ALA HN 6.00 (# 1737:10 Unique 3.67, 4.17 A) &rst ixpk= 1737, nxpk= 10, iat=1279,1509, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 79 TYR HB- 95 ALA HN 5.50 (# 1738:10 Unique 2.46, 4.20 A) &rst ixpk= 1738, nxpk= 10, iat= -1,1509, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1281,1282, &end # # 0 AMB 10-2:1739 96 LYS HN 5.00 (# 1739:10 Single 0.00, 0.00 ) &rst ixpk= 1739, nxpk= 10, iat= -1,1519, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1335,1336,1337,1339,1340,1341,1080,1081,1082,1084, 1085,1086, &end # # 99 ASP HB+ 96 LYS HN 6.00 (# 1740:10 Unique 4.87, 5.48 A) &rst ixpk= 1740, nxpk= 10, iat= -1,1519, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1=1575,1576, &end # # 99 ASP HN 96 LYS HN 4.50 (# 1741:10 Unique 3.61, 3.73 A) &rst ixpk= 1741, nxpk= 10, iat=1571,1519, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 97 LEU HN 96 LYS HN 4.50 (# 1742:10 Unique 3.80, 3.96 A) &rst ixpk= 1742, nxpk= 10, iat=1541,1519, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 116 TRP HE1 97 LEU HN 5.00 (# 1743:10 Unique 4.99, 5.49 A) &rst ixpk= 1743, nxpk= 10, iat=1817,1541, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 96 LYS HN 98 SER HN 5.00 (# 1744:10 Unique 3.42, 3.65 A) &rst ixpk= 1744, nxpk= 10, iat=1519,1560, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 116 TRP HD1 98 SER HN 5.00 (# 1746:10 Unique 4.72, 5.32 A) &rst ixpk= 1746, nxpk= 10, iat=1815,1560, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 97 LEU HB- 97 LEU HN 3.00 (# 1748:10 Unique 2.20, 2.98 A) &rst ixpk= 1748, nxpk= 10, iat= -1,1541, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1545,1546, &end # # 99 ASP HB- 98 SER HN 6.00 (# 1749:10 Unique 4.92, 5.39 A) &rst ixpk= 1749, nxpk= 10, iat= -1,1560, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1=1575,1576, &end # # 96 LYS HN 99 ASP HN 5.00 (# 1750:10 Unique 3.61, 3.73 A) &rst ixpk= 1750, nxpk= 10, iat=1519,1571, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 49 LYS HN 99 ASP HN 6.00 (# 1751:10 Unique 5.83, 5.95 A) &rst ixpk= 1751, nxpk= 10, iat= 796,1571, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 120 LEU MDY 99 ASP HN 5.00 (# 1752:10 Unique 5.11, 7.38 A) &rst ixpk= 1752, nxpk= 10, iat= -1,1571, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1904,1905,1906,1908,1909,1910, &end # # 117 LEU MDY 99 ASP HN 5.00 (# 1753:10 Unique 3.45, 5.36 A) &rst ixpk= 1753, nxpk= 10, iat= -1,1571, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1840,1841,1842,1844,1845,1846, &end # # 98 SER HN 100 ILE HN 5.00 (# 1754:10 Unique 4.60, 4.74 A) &rst ixpk= 1754, nxpk= 10, iat=1560,1583, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 49 LYS HN 100 ILE HN 5.00 (# 1755:10 Unique 4.29, 4.50 A) &rst ixpk= 1755, nxpk= 10, iat= 796,1583, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 48 TRP HE1 99 ASP HN 5.20 (# 1756:10 Unique 4.68, 4.77 A) &rst ixpk= 1756, nxpk= 10, iat= 782,1571, r1= 1.30, r2= 1.80, r3= 5.20, r4= 5.70, &end # # 0 AMB 10-2:1757 100 ILE HN 6.00 (# 1757:10 Single 0.00, 0.00 ) &rst ixpk= 1757, nxpk= 10, iat= -1,1583, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1=1904,1905,1906,1908,1909,1910,1335,1336,1337,1339, 1340,1341, &end # # 100 ILE HG1+ 101 GLU HN 4.00 (# 1758:10 Unique 1.82, 2.87 A) &rst ixpk= 1758, nxpk= 10, iat= -1,1602, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1593,1594, &end # # 0 AMB 10-2:1759 101 GLU HN 5.00 (# 1759:10 Single 0.00, 0.00 ) &rst ixpk= 1759, nxpk= 10, iat= -1,1602, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1840,1841,1842,1844,1845,1846,1550,1551,1552,1554, 1555,1556, &end # # 0 AMB 10-2:1760 101 GLU HN 5.00 (# 1760:10 Single 0.00, 0.00 ) &rst ixpk= 1760, nxpk= 10, iat= -1,1602, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1=1335,1336,1337,1339,1340,1341,1080,1081,1082,1084, 1085,1086, &end # # 48 TRP HA 100 ILE HN 5.00 (# 1763:10 Unique 4.45, 4.50 A) &rst ixpk= 1763, nxpk= 10, iat= 774,1583, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 48 TRP HD1 100 ILE HN 5.00 (# 1764:10 Unique 5.20, 5.44 A) &rst ixpk= 1764, nxpk= 10, iat= 780,1583, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 49 LYS HN 101 GLU HN 4.00 (# 1765:10 Unique 3.65, 3.93 A) &rst ixpk= 1765, nxpk= 10, iat= 796,1602, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 100 ILE HA 100 ILE HN 3.50 (# 1766:10 Unique 2.91, 2.92 A) &rst ixpk= 1766, nxpk= 10, iat=1585,1583, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 46 GLY HA+ 101 GLU HN 4.50 (# 1767:10 Unique 3.33, 3.73 A) &rst ixpk= 1767, nxpk= 10, iat= -1,1602, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 745, 746, &end # # 49 LYS HE+ 101 GLU HN 6.00 (# 1768:10 Unique 4.63, 6.45 A) &rst ixpk= 1768, nxpk= 10, iat= -1,1602, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 809, 810, &end # # 46 GLY HA+ 102 ALA HN 5.00 (# 1769:10 Unique 4.04, 4.55 A) &rst ixpk= 1769, nxpk= 10, iat= -1,1617, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 745, 746, &end # # 46 GLY HA- 102 ALA HN 5.50 (# 1770:10 Unique 4.04, 4.55 A) &rst ixpk= 1770, nxpk= 10, iat= -1,1617, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 745, 746, &end # # 47 LYS HN 101 GLU HN 4.00 (# 1771:10 Unique 2.23, 2.37 A) &rst ixpk= 1771, nxpk= 10, iat= 750,1602, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 103 ILE HN 102 ALA HN 5.00 (# 1772:10 Unique 4.18, 4.32 A) &rst ixpk= 1772, nxpk= 10, iat=1627,1617, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 44 PHE HE 102 ALA HN 5.00 (# 1773:10 Unique 3.50, 6.40 A) &rst ixpk= 1773, nxpk= 10, iat= -1,1617, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 716, 720, &end # # 44 PHE HE 103 ILE HN 4.20 (# 1774:10 Unique 3.46, 6.15 A) &rst ixpk= 1774, nxpk= 10, iat= -1,1627, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 716, 720, &end # # 0 AMB 10-2:1776 105 VAL HN 5.00 (# 1776:10 Single 0.00, 0.00 ) &rst ixpk= 1776, nxpk= 10, iat= -1,1658, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1676,1619, &end # # 109 THR MG2 106 ASP HN 4.00 (# 1777:10 Unique 3.69, 4.63 A) &rst ixpk= 1777, nxpk= 10, iat= -1,1674, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1=1716,1717,1718, &end # # 105 VAL MGX 111 GLU HN 5.00 (# 1778:10 Unique 5.12, 7.00 A) &rst ixpk= 1778, nxpk= 10, iat= -1,1741, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1664,1665,1666,1668,1669,1670, &end # # 114 ALA MB 111 GLU HN 5.00 (# 1779:10 Unique 4.67, 5.86 A) &rst ixpk= 1779, nxpk= 10, iat= -1,1741, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1789,1790,1791, &end # # 112 ALA HN 113 ILE HN 3.50 (# 1780:10 Unique 2.87, 2.96 A) &rst ixpk= 1780, nxpk= 10, iat=1756,1766, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 115 ASP HN 113 ILE HN 5.00 (# 1781:10 Unique 4.09, 4.48 A) &rst ixpk= 1781, nxpk= 10, iat=1795,1766, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 117 LEU HN 114 ALA HN 5.00 (# 1782:10 Unique 4.61, 4.82 A) &rst ixpk= 1782, nxpk= 10, iat=1831,1785, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 117 LEU HN 115 ASP HN 5.00 (# 1783:10 Unique 3.98, 4.47 A) &rst ixpk= 1783, nxpk= 10, iat=1831,1795, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 112 ALA HN 115 ASP HN 5.00 (# 1784:10 Unique 4.56, 4.76 A) &rst ixpk= 1784, nxpk= 10, iat=1756,1795, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 113 ILE HN 115 ASP HN 5.00 (# 1785:10 Unique 4.09, 4.48 A) &rst ixpk= 1785, nxpk= 10, iat=1766,1795, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 110 GLN HE2+ 115 ASP HN 5.80 (# 1786:10 Unique 4.52, 5.07 A) &rst ixpk= 1786, nxpk= 10, iat= -1,1795, r1= 1.30, r2= 1.80, r3= 6.51, r4= 7.01, igr1=1736,1737, &end # # 0 AMB 10-2:1787 0 AMB 10-1:1787 5.00 (# 1787:10 Double 0.00, 0.00 ) &rst ixpk= 1787, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1=1120,1121,1731,1732, igr2=1314,1785, &end # # 0 AMB 10-2:1788 0 AMB 10-1:1788 6.00 (# 1788:10 Double 0.00, 0.00 ) &rst ixpk= 1788, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1=1799,1800, 676, 677, igr2=1785,1314, &end # # 113 ILE HB 115 ASP HN 5.20 (# 1789:10 Unique 4.70, 5.04 A) &rst ixpk= 1789, nxpk= 10, iat=1770,1795, r1= 1.30, r2= 1.80, r3= 5.20, r4= 5.70, &end # # 0 AMB 10-2:1790 115 ASP HN 6.00 (# 1790:10 Single 0.00, 0.00 ) &rst ixpk= 1790, nxpk= 10, iat= -1,1795, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1=1840,1841,1842,1844,1845,1846,1550,1551,1552,1554, 1555,1556, &end # # 0 AMB 10-2:1792 116 TRP HN 5.00 (# 1792:10 Single 0.00, 0.00 ) &rst ixpk= 1792, nxpk= 10, iat= -1,1807, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1=1789,1790,1791,1545,1546, 231, 232, 233, &end # # 116 TRP HB- 115 ASP HN 5.00 (# 1793:10 Unique 4.80, 5.35 A) &rst ixpk= 1793, nxpk= 10, iat= -1,1795, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1811,1812, &end # # 114 ALA HA 116 TRP HN 5.00 (# 1794:10 Unique 4.06, 4.39 A) &rst ixpk= 1794, nxpk= 10, iat=1787,1807, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 110 GLN HE2- 115 ASP HN 5.20 (# 1796:10 Unique 4.52, 5.07 A) &rst ixpk= 1796, nxpk= 10, iat= -1,1795, r1= 1.30, r2= 1.80, r3= 5.84, r4= 6.34, igr1=1736,1737, &end # # 110 GLN HE2- 116 TRP HN 7.00 (# 1797:10 Unique 6.64, 7.00 A) &rst ixpk= 1797, nxpk= 10, iat= -1,1807, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1=1736,1737, &end # # 116 TRP HD1 117 LEU HN 4.50 (# 1798:10 Unique 2.46, 3.30 A) &rst ixpk= 1798, nxpk= 10, iat=1815,1831, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 116 TRP HA 117 LEU HN 4.00 (# 1799:10 Unique 3.51, 3.56 A) &rst ixpk= 1799, nxpk= 10, iat=1809,1831, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:1802 117 LEU HN 5.50 (# 1802:10 Single 0.00, 0.00 ) &rst ixpk= 1802, nxpk= 10, iat= -1,1831, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1=1904,1905,1906,1908,1909,1910,1904,1905,1906,1908, 1909,1910, &end # # 120 LEU HN 117 LEU HN 5.50 (# 1805:10 Unique 4.68, 4.84 A) &rst ixpk= 1805, nxpk= 10, iat=1895,1831, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 118 TYR HE 117 LEU HN 6.00 (# 1806:10 Unique 5.54, 6.21 A) &rst ixpk= 1806, nxpk= 10, iat= -1,1831, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1=1860,1865, &end # # 110 GLN HE2+ 117 LEU HN 7.00 (# 1807:10 Unique 6.61, 7.12 A) &rst ixpk= 1807, nxpk= 10, iat= -1,1831, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1=1736,1737, &end # # 115 ASP HN 117 LEU HN 5.00 (# 1808:10 Unique 3.98, 4.47 A) &rst ixpk= 1808, nxpk= 10, iat=1795,1831, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 124 TYR HE 119 TRP HN 7.50 (# 1809:10 Unique 6.86, 9.98 A) &rst ixpk= 1809, nxpk= 10, iat= -1,1871, r1= 1.30, r2= 1.80, r3= 8.42, r4= 8.92, igr1=1965,1970, &end # # 119 TRP HD1 0 AMB 10-1:1811 4.50 (# 1811:10 Single 0.00, 0.00 ) &rst ixpk= 1811, nxpk= 10, iat=1879, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1871,1850, &end # # 119 TRP HB+ 119 TRP HN 3.00 (# 1812:10 Unique 2.08, 2.62 A) &rst ixpk= 1812, nxpk= 10, iat= -1,1871, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87, igr1=1875,1876, &end # # 0 AMB 10-2:1813 0 AMB 10-1:1813 3.00 (# 1813:10 Double 0.00, 0.00 ) &rst ixpk= 1813, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1=1854,1855,1875,1876, igr2=1871,1850, &end # # 116 TRP HA 120 LEU HN 4.50 (# 1814:10 Unique 3.81, 4.06 A) &rst ixpk= 1814, nxpk= 10, iat=1809,1895, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 10-2:1815 120 LEU HN 5.00 (# 1815:10 Single 0.00, 0.00 ) &rst ixpk= 1815, nxpk= 10, iat= -1,1895, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1852,1957, &end # # 122 ARG HG- 121 ALA HN 7.50 (# 1816:10 Unique 6.31, 7.14 A) &rst ixpk= 1816, nxpk= 10, iat= -1,1914, r1= 1.30, r2= 1.80, r3= 8.42, r4= 8.92, igr1=1931,1932, &end # # 121 ALA HN 123 GLY HN 5.00 (# 1818:10 Unique 3.92, 4.28 A) &rst ixpk= 1818, nxpk= 10, iat=1914,1948, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 124 TYR HE 122 ARG HN 6.30 (# 1819:10 Unique 6.70, 8.93 A) &rst ixpk= 1819, nxpk= 10, iat= -1,1924, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1=1965,1970, &end # # 122 ARG HE 122 ARG HN 5.40 (# 1820:10 Unique 4.51, 5.76 A) &rst ixpk= 1820, nxpk= 10, iat=1937,1924, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, &end # # 118 TYR HA 122 ARG HN 4.50 (# 1821:10 Unique 3.46, 4.00 A) &rst ixpk= 1821, nxpk= 10, iat=1852,1924, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 122 ARG HD+ 124 TYR HN 7.00 (# 1824:10 Unique 5.94, 7.84 A) &rst ixpk= 1824, nxpk= 10, iat= -1,1955, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1=1934,1935, &end # # 0 AMB 10-2:1825 124 TYR HN 6.00 (# 1825:10 Single 0.00, 0.00 ) &rst ixpk= 1825, nxpk= 10, iat= -1,1955, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=1980,1981,1986,1987, &end # # 126 PHE HD 125 LYS HN 5.00 (# 1829:10 Unique 2.83, 6.23 A) &rst ixpk= 1829, nxpk= 10, iat= -1,1976, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=2006,2014, &end # # 124 TYR HB+ 126 PHE HN 4.20 (# 1830:10 Unique 2.54, 3.69 A) &rst ixpk= 1830, nxpk= 10, iat= -1,1998, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1=1959,1960, &end # # 25 LYS HA 25 LYS HN 3.50 (# 1831:10 Unique 2.73, 2.76 A) &rst ixpk= 1831, nxpk= 10, iat= 386, 384, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 40 LEU HB- 41 GLU HN 4.00 (# 1832:10 Unique 2.56, 3.49 A) &rst ixpk= 1832, nxpk= 10, iat= -1, 657, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1= 642, 643, &end # # 118 TYR HB+ 117 LEU HN 7.00 (# 1833:10 Unique 4.96, 5.88 A) &rst ixpk= 1833, nxpk= 10, iat= -1,1831, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1=1854,1855, &end # # 103 ILE HG1+ 103 ILE HN 4.00 (# 1834:10 Unique 2.71, 4.08 A) &rst ixpk= 1834, nxpk= 10, iat= -1,1627, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, igr1=1637,1638, &end # # 11 GLU HB- 12 HIS HN 4.50 (# 1835:10 Unique 1.96, 2.58 A) &rst ixpk= 1835, nxpk= 10, iat= -1, 177, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 166, 167, &end # # 70 PRO HD- 71 ASP HN 6.00 (# 1836:10 Unique 5.42, 5.57 A) &rst ixpk= 1836, nxpk= 10, iat= -1,1157, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1=1144,1145, &end # # 100 ILE QD1 47 LYS HN 5.00 (# 1837:10 Unique 2.72, 5.07 A) &rst ixpk= 1837, nxpk= 10, iat= -1, 750, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1596,1597,1598, &end # # 103 ILE QD1 47 LYS HN 3.00 (# 1838:10 Unique 1.99, 2.70 A) &rst ixpk= 1838, nxpk= 10, iat= -1, 750, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, igr1=1640,1641,1642, &end # # 37 ASP HB+ 36 LEU HN 6.00 (# 1856:10 Unique 4.56, 5.28 A) &rst ixpk= 1856, nxpk= 10, iat= -1, 581, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 604, 605, &end # # 51 LYS HA 59 GLU HN 4.00 (# 1857:10 Unique 2.87, 3.41 A) &rst ixpk= 1857, nxpk= 10, iat= 842, 977, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 15 GLU HG- 15 GLU HN 5.50 (# 1858:10 Unique 3.81, 4.17 A) &rst ixpk= 1858, nxpk= 10, iat= -1, 237, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 244, 245, &end # # 63 VAL MGX 46 GLY HN 6.00 (# 1859:10 Unique 2.41, 4.91 A) &rst ixpk= 1859, nxpk= 10, iat= -1, 743, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1=1049,1050,1051,1053,1054,1055, &end # # 95 ALA HA 94 THR HN 6.50 (# 1860:10 Unique 5.35, 5.49 A) &rst ixpk= 1860, nxpk= 10, iat=1511,1495, r1= 1.30, r2= 1.80, r3= 6.50, r4= 7.00, &end # # 8 GLU HN 10 ARG HN 4.90 (# 1861:10 Unique 3.54, 3.77 A) &rst ixpk= 1861, nxpk= 10, iat= 109, 138, r1= 1.30, r2= 1.80, r3= 4.90, r4= 5.40, &end # # 34 TYR HA 37 ASP HN 4.00 (# 1862:10 Unique 3.85, 4.05 A) &rst ixpk= 1862, nxpk= 10, iat= 541, 600, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
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