NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
10486 | 1pu1 | 5704 | cing | 1-original | 1 | AMBER | distance | NOE | simple |
# # 3 LEU HA 3 LEU QD1 5.00 1.00E-01 (#peak 2867 #SUP 4.39) &rst ixpk= 2867, nxpk= 0, iat= 34, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, rk2=20.0, rk3=20.0, ir6=1, ialtd=0, igr2= 41, 42, 43, 45, 46, 47, &end # # 3 LEU HA 3 LEU QD2 5.00 1.00E-01 (#peak 2885 #SUP 4.47) &rst ixpk= 2885, nxpk= 0, iat= 34, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 45, 46, 47, 41, 42, 43, &end # # 3 LEU HB3 4 ARG+ HN 3.50 1.00E-01 (#peak 1435 #SUP 3.46) &rst ixpk= 1435, nxpk= 0, iat= -1, 51, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 37, 36, &end # # 3 LEU HB3 89 PHE HB3 5.00 1.00E-01 (#peak 2426 #SUP 2.31) &rst ixpk= 2426, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 37, 36, igr2=1373,1372, &end # # 3 LEU HG 4 ARG+ HN 5.00 (#peak 1392 #SUP 4.02) &rst ixpk= 1392, nxpk= 0, iat= 39, 51, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 3 LEU QD1 6 LEU HG 5.00 1.00E-01 (#peak 2172 #SUP 1.50) &rst ixpk= 2172, nxpk= 0, iat= -1, 104, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 41, 42, 43, 45, 46, 47, &end # # 3 LEU QD1 6 LEU QD1 5.00 1.00E-01 (#peak 2174 #SUP 4.71) &rst ixpk= 2174, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.09, r4= 9.59, igr1= 41, 42, 43, 45, 46, 47, igr2= 106, 107, 108, 110, 111, 112, &end # # 3 LEU QD1 6 LEU QD2 5.00 1.00E-01 (#peak 2342 #SUP 2.96) &rst ixpk= 2342, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.09, r4= 9.59, igr1= 41, 42, 43, 45, 46, 47, igr2= 110, 111, 112, 106, 107, 108, &end # # 3 LEU QD1 89 PHE HB2 5.50 1.00E-01 (#peak 2169 #SUP 1.26) &rst ixpk= 2169, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 41, 42, 43, 45, 46, 47, igr2=1372,1373, &end # # 3 LEU QD2 6 LEU QD2 5.00 1.00E-01 (#peak 2343 #SUP 2.00) &rst ixpk= 2343, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.09, r4= 9.59, igr1= 45, 46, 47, 41, 42, 43, igr2= 110, 111, 112, 106, 107, 108, &end # # 3 LEU QD2 89 PHE HB2 5.00 1.00E-01 (#peak 2205 #SUP 5.87) &rst ixpk= 2205, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 45, 46, 47, 41, 42, 43, igr2=1372,1373, &end # # 3 LEU QD2 89 PHE HB3 5.00 1.00E-01 (#peak 2425 #SUP 4.01) &rst ixpk= 2425, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 45, 46, 47, 41, 42, 43, igr2=1373,1372, &end # # 4 ARG+ HA 5 LYS+ HB3 5.50 1.00E-01 (#peak 2735 #SUP 2.26) &rst ixpk= 2735, nxpk= 0, iat= 53, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 80, 79, &end # # 4 ARG+ HB2 10 ASP- HB3 5.50 1.00E-01 &rst ixpk= 2735, nxpk= 0, iat= -1, 157, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 55, 56, &end # # 5 LYS+ HD3 6 LEU HN 5.00 1.00E-01 &rst ixpk= 2735, nxpk= 0, iat= -1, 97, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 86, 85, &end # # 5 LYS+ HG2 6 LEU HN 5.00 1.00E-01 &rst ixpk= 2735, nxpk= 0, iat= -1, 97, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 82, 83, &end # # 6 LEU HA 6 LEU QD1 5.00 1.00E-01 &rst ixpk= 2735, nxpk= 0, iat= 99, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 106, 107, 108, 110, 111, 112, &end # # 6 LEU HA 6 LEU QD2 5.00 1.00E-01 &rst ixpk= 2735, nxpk= 0, iat= 99, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 110, 111, 112, 106, 107, 108, &end # # 6 LEU HA 10 ASP- HB2 5.00 1.00E-01 &rst ixpk= 2735, nxpk= 0, iat= 99, 156, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, &end # # 6 LEU HA 10 ASP- HB3 5.00 1.00E-01 &rst ixpk= 2735, nxpk= 0, iat= 99, 157, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, &end # # 6 LEU HB3 10 ASP- HB2 5.00 1.00E-01 &rst ixpk= 2735, nxpk= 0, iat= -1, 156, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 102, 101, &end # # 6 LEU HB3 10 ASP- HB3 5.00 1.00E-01 &rst ixpk= 2735, nxpk= 0, iat= -1, 157, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 102, 101, &end # # 6 LEU QD2 10 ASP- HB3 5.00 1.00E-01 &rst ixpk= 2735, nxpk= 0, iat= -1, 157, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 110, 111, 112, 106, 107, 108, &end # # 6 LEU HB3 11 LEU HG 5.00 1.00E-01 &rst ixpk= 2735, nxpk= 0, iat= -1, 171, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 102, 101, &end # # 6 LEU HB3 11 LEU QD2 5.00 1.00E-01 &rst ixpk= 2735, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 102, 101, igr2= 177, 178, 179, 173, 174, 175, &end # # 6 LEU QD1 14 ILE QD1 5.50 1.00E-01 (#peak 2327 #SUP 2.55) &rst ixpk= 2327, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40, igr1= 106, 107, 108, 110, 111, 112, igr2= 223, 224, 225, &end # # 6 LEU QD2 14 ILE HG13 5.50 1.00E-01 (#peak 2338 #SUP 1.67) &rst ixpk= 2338, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 110, 111, 112, 106, 107, 108, igr2= 221, 220, &end # # 7 THR HA 8 GLU- HB3 5.50 1.00E-01 &rst ixpk= 2338, nxpk= 0, iat= 118, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 135, 134, &end # # 7 THR HB 8 GLU- HN 5.00 1.00E-01 &rst ixpk= 2338, nxpk= 0, iat= 120, 130, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 7 THR HB 9 GLY HN 5.00 1.00E-01 &rst ixpk= 2338, nxpk= 0, iat= 120, 145, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 8 GLU- HA 11 LEU HB2 5.50 1.00E-01 (#peak 3111 #SUP 1.50) &rst ixpk= 3111, nxpk= 0, iat= 132, 168, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, &end # # 8 GLU- HA 11 LEU HG 5.50 1.00E-01 (#peak 3106 #SUP 1.49) &rst ixpk= 3106, nxpk= 0, iat= 132, 171, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 8 GLU- HA 11 LEU QD1 5.00 1.00E-01 &rst ixpk= 3106, nxpk= 0, iat= 132, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 173, 174, 175, 177, 178, 179, &end # # 8 GLU- HG2 11 LEU QD1 5.50 (#peak 2210 #SUP 1.76) &rst ixpk= 2210, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 137, 138, igr2= 173, 174, 175, 177, 178, 179, &end # # 9 GLY HN 11 LEU QD1 5.50 1.00E-01 (#peak 1569 #SUP 2.83) &rst ixpk= 1569, nxpk= 0, iat= 145, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 173, 174, 175, 177, 178, 179, &end # # 10 ASP- HA 13 GLU- HB2 5.50 1.00E-01 (#peak 2585 #SUP 1.39) &rst ixpk= 2585, nxpk= 0, iat= 154, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 199, 200, &end # # 10 ASP- HA 13 GLU- HB3 3.50 1.00E-01 &rst ixpk= 2585, nxpk= 0, iat= 154, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 200, 199, &end # # 10 ASP- HB2 14 ILE QD1 5.50 1.00E-01 (#peak 2348 #SUP 1.66) &rst ixpk= 2348, nxpk= 0, iat= 156, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 223, 224, 225, &end # # 11 LEU HN 13 GLU- HB3 5.50 1.00E-01 (#peak 1278 #SUP 1.76) &rst ixpk= 1278, nxpk= 0, iat= 164, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 200, 199, &end # # 11 LEU QD2 14 ILE HB 5.50 1.00E-01 (#peak 2313 #SUP 0.75) &rst ixpk= 2313, nxpk= 0, iat= -1, 214, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 177, 178, 179, 173, 174, 175, &end # # 11 LEU HB2 44 VAL QG1 5.00 1.00E-01 &rst ixpk= 2313, nxpk= 0, iat= 168, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr2= 707, 708, 709, 711, 712, 713, &end # # 11 LEU QD1 46 TYR HB2 5.50 1.00E-01 &rst ixpk= 2313, nxpk= 0, iat= -1, 736, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 173, 174, 175, 177, 178, 179, &end # # 11 LEU QD2 46 TYR HB2 5.50 1.00E-01 &rst ixpk= 2313, nxpk= 0, iat= -1, 736, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 177, 178, 179, 173, 174, 175, &end # # 13 GLU- HA 16 SER HB3 3.50 1.00E-01 &rst ixpk= 2313, nxpk= 0, iat= 197, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 245, 244, &end # # 14 ILE HA 17 PHE HB2 5.00 1.00E-01 &rst ixpk= 2313, nxpk= 0, iat= 212, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 255, 256, &end # # 14 ILE HA 17 PHE HB3 5.50 1.00E-01 (#peak 2527 #SUP 1.83) &rst ixpk= 2527, nxpk= 0, iat= 212, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 256, 255, &end # # 14 ILE HB 17 PHE HN 5.50 1.00E-01 &rst ixpk= 2527, nxpk= 0, iat= 214, 251, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 15 SER HN 15 SER HB3 3.50 1.00E-01 &rst ixpk= 2527, nxpk= 0, iat= 229, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 234, 233, &end # # 15 SER HB3 44 VAL HB 5.00 1.00E-01 &rst ixpk= 2527, nxpk= 0, iat= -1, 705, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 234, 233, &end # # 15 SER HB3 44 VAL QG1 3.50 1.00E-01 &rst ixpk= 2527, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 234, 233, igr2= 707, 708, 709, 711, 712, 713, &end # # 15 SER HN 44 VAL HB 5.50 1.00E-01 &rst ixpk= 2527, nxpk= 0, iat= 229, 705, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 16 SER HA 20 ASN HB3 5.50 1.00E-01 (#peak 2515 #SUP 1.60) &rst ixpk= 2515, nxpk= 0, iat= 242, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 312, 311, &end # # 16 SER HB3 19 HIS+ HB3 5.50 1.00E-01 (#peak 2462 #SUP 2.38) &rst ixpk= 2462, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 245, 244, igr2= 295, 294, &end # # 17 PHE HB2 18 LEU HG 5.50 1.00E-01 &rst ixpk= 2462, nxpk= 0, iat= -1, 278, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 255, 256, &end # # 17 PHE HB2 18 LEU QD1 5.50 1.00E-01 (#peak 2262 #SUP 4.97) &rst ixpk= 2262, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 255, 256, igr2= 280, 281, 282, 284, 285, 286, &end # # 18 LEU HB2 19 HIS+ HA 5.50 (#peak 2875 #SUP 3.88) &rst ixpk= 2875, nxpk= 0, iat= 275, 292, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, &end # # 18 LEU HG 21 THR HB 5.50 1.00E-01 (#peak 2672 #SUP 1.78) &rst ixpk= 2672, nxpk= 0, iat= 278, 325, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 18 LEU QD2 21 THR HB 5.00 1.00E-01 &rst ixpk= 2672, nxpk= 0, iat= -1, 325, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 284, 285, 286, 280, 281, 282, &end # # 18 LEU HB2 22 ILE QD1 5.50 1.00E-01 &rst ixpk= 2672, nxpk= 0, iat= 275, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 348, 349, 350, &end # # 18 LEU QD2 22 ILE QD1 5.50 1.00E-01 &rst ixpk= 2672, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40, igr1= 284, 285, 286, 280, 281, 282, igr2= 348, 349, 350, &end # # 18 LEU HB3 54 ILE HG12 5.00 1.00E-01 &rst ixpk= 2672, nxpk= 0, iat= 276, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr2= 873, 874, &end # # 18 LEU HA 78 ALA QB 5.00 1.00E-01 &rst ixpk= 2672, nxpk= 0, iat= 273, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2=1203,1204,1205, &end # # 18 LEU QD2 78 ALA HA 5.00 1.00E-01 &rst ixpk= 2672, nxpk= 0, iat= -1,1201, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 284, 285, 286, 280, 281, 282, &end # # 18 LEU QD2 82 LEU HB2 5.00 1.00E-01 &rst ixpk= 2672, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 284, 285, 286, 280, 281, 282, igr2=1269,1270, &end # # 18 LEU QD2 82 LEU HB3 5.00 1.00E-01 &rst ixpk= 2672, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 284, 285, 286, 280, 281, 282, igr2=1270,1269, &end # # 19 HIS+ HD2 20 ASN HN 5.00 1.00E-01 &rst ixpk= 2672, nxpk= 0, iat= 303, 307, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 19 HIS+ HN 20 ASN HB3 5.00 1.00E-01 &rst ixpk= 2672, nxpk= 0, iat= 290, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 312, 311, &end # # 19 HIS+ HA 22 ILE HB 5.00 1.00E-01 &rst ixpk= 2672, nxpk= 0, iat= 292, 339, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 19 HIS+ HA 22 ILE HG12 5.00 1.00E-01 &rst ixpk= 2672, nxpk= 0, iat= 292, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 345, 346, &end # # 19 HIS+ HA 22 ILE QD1 5.00 1.00E-01 &rst ixpk= 2672, nxpk= 0, iat= 292, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 348, 349, 350, &end # # 19 HIS+ HN 22 ILE HG12 5.50 1.00E-01 (#peak 573 #SUP 1.50) &rst ixpk= 573, nxpk= 0, iat= 290, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 345, 346, &end # # 19 HIS+ HA 40 ILE QD1 5.00 1.00E-01 &rst ixpk= 573, nxpk= 0, iat= 292, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 646, 647, 648, &end # # 19 HIS+ HA 42 VAL QG1 5.50 1.00E-01 &rst ixpk= 573, nxpk= 0, iat= 292, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 672, 673, 674, 676, 677, 678, &end # # 19 HIS+ HN 42 VAL QG1 5.50 1.00E-01 (#peak 570 #SUP 1.43) &rst ixpk= 570, nxpk= 0, iat= 290, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 672, 673, 674, 676, 677, 678, &end # # 20 ASN HN 20 ASN HD21 5.50 1.00E-01 (#peak 262 #SUP 3.78) &rst ixpk= 262, nxpk= 0, iat= 307, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 316, 317, &end # # 20 ASN HN 20 ASN HD22 5.50 1.00E-01 &rst ixpk= 262, nxpk= 0, iat= 307, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 317, 316, &end # # 20 ASN HB3 20 ASN HD22 3.50 1.00E-01 &rst ixpk= 262, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 312, 311, igr2= 317, 316, &end # # 20 ASN HB3 21 THR HA 5.00 1.00E-01 &rst ixpk= 262, nxpk= 0, iat= -1, 323, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 312, 311, &end # # 20 ASN HA 23 SER HB3 3.50 1.00E-01 &rst ixpk= 262, nxpk= 0, iat= 309, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 359, 358, &end # # 21 THR HB 22 ILE HB 5.00 1.00E-01 &rst ixpk= 262, nxpk= 0, iat= 325, 339, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 21 THR HN 23 SER HB3 5.50 1.00E-01 &rst ixpk= 262, nxpk= 0, iat= 321, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 359, 358, &end # # 21 THR HB 78 ALA QB 5.00 1.00E-01 &rst ixpk= 262, nxpk= 0, iat= 325, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2=1203,1204,1205, &end # # 22 ILE QD1 23 SER HN 5.50 1.00E-01 &rst ixpk= 262, nxpk= 0, iat= -1, 354, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 348, 349, 350, &end # # 22 ILE HB 25 PHE HB3 5.50 1.00E-01 &rst ixpk= 262, nxpk= 0, iat= 339, 382, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, &end # # 22 ILE HA 26 ILE QD1 5.50 1.00E-01 &rst ixpk= 262, nxpk= 0, iat= 337, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 410, 411, 412, &end # # 22 ILE HB 26 ILE QD1 5.00 1.00E-01 &rst ixpk= 262, nxpk= 0, iat= 339, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 410, 411, 412, &end # # 22 ILE HB 40 ILE QD1 3.50 1.00E-01 &rst ixpk= 262, nxpk= 0, iat= 339, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 646, 647, 648, &end # # 22 ILE HN 40 ILE QD1 5.50 1.00E-01 &rst ixpk= 262, nxpk= 0, iat= 335, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 646, 647, 648, &end # # 22 ILE QD1 40 ILE HG13 5.00 1.00E-01 &rst ixpk= 262, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 348, 349, 350, igr2= 644, 643, &end # # 22 ILE HG13 74 ALA QB 5.00 1.00E-01 &rst ixpk= 262, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 346, 345, igr2=1155,1156,1157, &end # # 22 ILE HG13 78 ALA QB 3.84 (#peak 2133 #SUP 3.43) &rst ixpk= 2133, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.18, r4= 5.68, igr1= 346, 345, igr2=1203,1204,1205, &end # # 23 SER HA 26 ILE QD1 5.00 1.00E-01 &rst ixpk= 2133, nxpk= 0, iat= 356, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 410, 411, 412, &end # # 23 SER HA 27 LEU HN 5.00 1.00E-01 &rst ixpk= 2133, nxpk= 0, iat= 356, 416, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 23 SER HA 27 LEU QD2 5.50 1.00E-01 &rst ixpk= 2133, nxpk= 0, iat= 356, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 429, 430, 431, 425, 426, 427, &end # # 23 SER HA 40 ILE QD1 5.00 1.00E-01 &rst ixpk= 2133, nxpk= 0, iat= 356, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 646, 647, 648, &end # # 23 SER HN 40 ILE QD1 5.00 1.00E-01 &rst ixpk= 2133, nxpk= 0, iat= 354, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 646, 647, 648, &end # # 24 ASP- HA 27 LEU HG 5.50 1.00E-01 (#peak 2730 #SUP 3.17) &rst ixpk= 2730, nxpk= 0, iat= 367, 423, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 24 ASP- HA 27 LEU QD2 5.00 1.00E-01 &rst ixpk= 2730, nxpk= 0, iat= 367, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 429, 430, 431, 425, 426, 427, &end # # 25 PHE HA 26 ILE HG13 5.50 1.00E-01 &rst ixpk= 2730, nxpk= 0, iat= 379, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 408, 407, &end # # 25 PHE HN 27 LEU HN 5.00 1.00E-01 &rst ixpk= 2730, nxpk= 0, iat= 377, 416, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 25 PHE HA 29 ARG+ HB2 5.00 1.00E-01 &rst ixpk= 2730, nxpk= 0, iat= 379, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 461, 462, &end # # 25 PHE HB3 74 ALA HA 5.00 1.00E-01 &rst ixpk= 2730, nxpk= 0, iat= 382,1153, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, &end # # 25 PHE HB3 74 ALA QB 5.00 1.00E-01 &rst ixpk= 2730, nxpk= 0, iat= 382, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1155,1156,1157, &end # # 26 ILE HA 29 ARG+ HB2 5.00 1.00E-01 &rst ixpk= 2730, nxpk= 0, iat= 399, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 461, 462, &end # # 26 ILE HA 29 ARG+ HB3 5.00 1.00E-01 &rst ixpk= 2730, nxpk= 0, iat= 399, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 462, 461, &end # # 26 ILE QD1 38 ILE HA 5.50 1.00E-01 &rst ixpk= 2730, nxpk= 0, iat= -1, 604, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 410, 411, 412, &end # # 26 ILE HB 40 ILE QD1 5.50 1.00E-01 (#peak 1978 #SUP 1.98) &rst ixpk= 1978, nxpk= 0, iat= 401, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 646, 647, 648, &end # # 26 ILE HG13 40 ILE QD1 5.50 (#peak 1947 #SUP 1.62) &rst ixpk= 1947, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 408, 407, igr2= 646, 647, 648, &end # # 26 ILE QD1 40 ILE QD1 5.00 1.00E-01 &rst ixpk= 1947, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 410, 411, 412, igr2= 646, 647, 648, &end # # 26 ILE HG12 71 VAL HA 5.00 1.00E-01 &rst ixpk= 1947, nxpk= 0, iat= -1,1110, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 407, 408, &end # # 26 ILE QD1 71 VAL HA 5.00 1.00E-01 &rst ixpk= 1947, nxpk= 0, iat= -1,1110, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 410, 411, 412, &end # # 26 ILE HA 74 ALA QB 5.50 1.00E-01 &rst ixpk= 1947, nxpk= 0, iat= 399, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2=1155,1156,1157, &end # # 26 ILE HG12 74 ALA QB 5.00 1.00E-01 &rst ixpk= 1947, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 407, 408, igr2=1155,1156,1157, &end # # 27 LEU HA 27 LEU QD1 3.50 1.00E-01 &rst ixpk= 1947, nxpk= 0, iat= 418, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 425, 426, 427, 429, 430, 431, &end # # 27 LEU HB3 27 LEU QD1 3.50 1.00E-01 &rst ixpk= 1947, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 421, 420, igr2= 425, 426, 427, 429, 430, 431, &end # # 27 LEU HN 27 LEU HG 5.00 1.00E-01 &rst ixpk= 1947, nxpk= 0, iat= 416, 423, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 28 LYS+ HA 28 LYS+ HD3 5.00 1.00E-01 &rst ixpk= 1947, nxpk= 0, iat= 437, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 446, 445, &end # # 28 LYS+ HA 28 LYS+ HG2 3.50 1.00E-01 &rst ixpk= 1947, nxpk= 0, iat= 437, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 442, 443, &end # # 29 ARG+ HA 29 ARG+ HD2 5.50 (#peak 2543 #SUP 4.83) &rst ixpk= 2543, nxpk= 0, iat= 459, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 467, 468, &end # # 29 ARG+ HA 29 ARG+ HG3 3.50 1.00E-01 &rst ixpk= 2543, nxpk= 0, iat= 459, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 465, 464, &end # # 29 ARG+ HB2 70 ILE QD1 5.50 1.00E-01 &rst ixpk= 2543, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 461, 462, igr2=1102,1103,1104, &end # # 29 ARG+ HB3 70 ILE QD1 5.00 1.00E-01 &rst ixpk= 2543, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 462, 461, igr2=1102,1103,1104, &end # # 29 ARG+ HB3 70 ILE HG12 5.00 1.00E-01 &rst ixpk= 2543, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 462, 461, igr2=1099,1100, &end # # 29 ARG+ HD3 70 ILE QD1 5.50 1.00E-01 &rst ixpk= 2543, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 468, 467, igr2=1102,1103,1104, &end # # 30 VAL HA 30 VAL QG1 3.50 1.00E-01 &rst ixpk= 2543, nxpk= 0, iat= 483, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 487, 488, 489, 491, 492, 493, &end # # 30 VAL QG1 32 ALA HA 5.50 1.00E-01 &rst ixpk= 2543, nxpk= 0, iat= -1, 510, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 487, 488, 489, 491, 492, 493, &end # # 30 VAL QG1 34 GLU- HB3 5.00 1.00E-01 &rst ixpk= 2543, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 487, 488, 489, 491, 492, 493, igr2= 545, 544, &end # # 30 VAL QG1 34 GLU- HG2 5.00 1.00E-01 &rst ixpk= 2543, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 487, 488, 489, 491, 492, 493, igr2= 547, 548, &end # # 30 VAL QG1 34 GLU- HN 5.00 1.00E-01 &rst ixpk= 2543, nxpk= 0, iat= -1, 540, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 487, 488, 489, 491, 492, 493, &end # # 30 VAL QG1 35 ILE HN 5.00 1.00E-01 &rst ixpk= 2543, nxpk= 0, iat= -1, 555, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 487, 488, 489, 491, 492, 493, &end # # 31 SER HB2 32 ALA HN 5.00 1.00E-01 &rst ixpk= 2543, nxpk= 0, iat= -1, 508, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 501, 502, &end # # 31 SER HB2 33 LYS+ HB3 5.50 1.00E-01 (#peak 3213 #SUP 1.72) &rst ixpk= 3213, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 501, 502, igr2= 523, 522, &end # # 31 SER HB3 33 LYS+ HD3 5.50 1.00E-01 &rst ixpk= 3213, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 502, 501, igr2= 529, 528, &end # # 31 SER HN 34 GLU- HB3 5.00 1.00E-01 &rst ixpk= 3213, nxpk= 0, iat= 497, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 545, 544, &end # # 32 ALA HA 34 GLU- HN 5.00 1.00E-01 &rst ixpk= 3213, nxpk= 0, iat= 510, 540, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 32 ALA HN 34 GLU- HN 5.50 1.00E-01 &rst ixpk= 3213, nxpk= 0, iat= 508, 540, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 32 ALA HN 35 ILE HG13 5.50 (#peak 1428 #SUP 3.87) &rst ixpk= 1428, nxpk= 0, iat= 508, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 566, 565, &end # # 32 ALA HN 35 ILE HN 5.00 1.00E-01 &rst ixpk= 1428, nxpk= 0, iat= 508, 555, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 32 ALA HN 35 ILE QD1 5.50 1.00E-01 &rst ixpk= 1428, nxpk= 0, iat= 508, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 568, 569, 570, &end # # 33 LYS+ HG3 33 LYS+ HD3 2.90 1.00E-01 &rst ixpk= 1428, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.65, r4= 4.15, igr1= 526, 525, igr2= 529, 528, &end # # 33 LYS+ HG2 34 GLU- HG2 5.50 1.00E-01 (#peak 1920 #SUP 4.11) &rst ixpk= 1920, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 525, 526, igr2= 547, 548, &end # # 33 LYS+ HG3 34 GLU- HN 5.00 1.00E-01 &rst ixpk= 1920, nxpk= 0, iat= -1, 540, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 526, 525, &end # # 34 GLU- HB3 35 ILE HG12 5.50 1.00E-01 (#peak 2299 #SUP 3.42) &rst ixpk= 2299, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 545, 544, igr2= 565, 566, &end # # 34 GLU- HG3 35 ILE HG13 5.50 1.00E-01 &rst ixpk= 2299, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 548, 547, igr2= 566, 565, &end # # 34 GLU- HN 35 ILE HG13 5.50 1.00E-01 &rst ixpk= 2299, nxpk= 0, iat= 540, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 566, 565, &end # # 34 GLU- HN 35 ILE QD1 5.50 1.00E-01 &rst ixpk= 2299, nxpk= 0, iat= 540, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 568, 569, 570, &end # # 34 GLU- HA 60 LEU QD1 5.50 1.00E-01 (#peak 3016 #SUP 2.34) &rst ixpk= 3016, nxpk= 0, iat= 542, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 967, 968, 969, 971, 972, 973, &end # # 34 GLU- HA 61 ASP- HB2 5.00 1.00E-01 &rst ixpk= 3016, nxpk= 0, iat= 542, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 981, 982, &end # # 34 GLU- HA 61 ASP- HB3 5.00 1.00E-01 &rst ixpk= 3016, nxpk= 0, iat= 542, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 982, 981, &end # # 35 ILE HA 35 ILE QD1 5.00 1.00E-01 &rst ixpk= 3016, nxpk= 0, iat= 557, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 568, 569, 570, &end # # 35 ILE HN 36 VAL HN 5.00 1.00E-01 &rst ixpk= 3016, nxpk= 0, iat= 555, 574, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 35 ILE QD1 36 VAL HN 5.50 1.00E-01 &rst ixpk= 3016, nxpk= 0, iat= -1, 574, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 568, 569, 570, &end # # 35 ILE QD1 58 LEU QD1 3.50 1.00E-01 &rst ixpk= 3016, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 568, 569, 570, igr2= 927, 928, 929, 931, 932, 933, &end # # 35 ILE QD1 59 TYR HN 5.50 (#peak 1622 #SUP 2.35) &rst ixpk= 1622, nxpk= 0, iat= -1, 937, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 568, 569, 570, &end # # 36 VAL HA 36 VAL QG1 3.50 1.00E-01 &rst ixpk= 1622, nxpk= 0, iat= 576, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 580, 581, 582, 584, 585, 586, &end # # 36 VAL HB 59 TYR HB2 5.00 1.00E-01 &rst ixpk= 1622, nxpk= 0, iat= 578, 941, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, &end # # 36 VAL HB 59 TYR HB3 3.50 1.00E-01 &rst ixpk= 1622, nxpk= 0, iat= 578, 942, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, &end # # 36 VAL HB 59 TYR HN 5.00 1.00E-01 &rst ixpk= 1622, nxpk= 0, iat= 578, 937, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 36 VAL HN 59 TYR HB2 5.00 1.00E-01 &rst ixpk= 1622, nxpk= 0, iat= 574, 941, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, &end # # 36 VAL HN 59 TYR HB3 5.00 1.00E-01 &rst ixpk= 1622, nxpk= 0, iat= 574, 942, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, &end # # 36 VAL QG1 59 TYR HB2 5.00 1.00E-01 &rst ixpk= 1622, nxpk= 0, iat= -1, 941, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 580, 581, 582, 584, 585, 586, &end # # 36 VAL QG1 59 TYR HB3 5.00 1.00E-01 &rst ixpk= 1622, nxpk= 0, iat= -1, 942, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 580, 581, 582, 584, 585, 586, &end # # 36 VAL QG1 61 ASP- HB3 5.00 1.00E-01 &rst ixpk= 1622, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 580, 581, 582, 584, 585, 586, igr2= 982, 981, &end # # 37 ASP- HB2 59 TYR HB2 5.00 1.00E-01 &rst ixpk= 1622, nxpk= 0, iat= -1, 941, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 594, 595, &end # # 38 ILE HA 38 ILE QD1 5.00 1.00E-01 &rst ixpk= 1622, nxpk= 0, iat= 604, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 615, 616, 617, &end # # 38 ILE QD1 40 ILE QD1 5.00 1.00E-01 &rst ixpk= 1622, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 615, 616, 617, igr2= 646, 647, 648, &end # # 39 ASP- HN 40 ILE HG13 5.00 1.00E-01 &rst ixpk= 1622, nxpk= 0, iat= 621, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 644, 643, &end # # 39 ASP- HB2 57 GLU- HB3 5.50 1.00E-01 (#peak 2014 #SUP 2.00) &rst ixpk= 2014, nxpk= 0, iat= 625, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr2= 908, 907, &end # # 39 ASP- HB2 57 GLU- HG3 5.00 1.00E-01 &rst ixpk= 2014, nxpk= 0, iat= 625, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr2= 911, 910, &end # # 39 ASP- HB3 57 GLU- HB3 5.00 1.00E-01 &rst ixpk= 2014, nxpk= 0, iat= 626, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr2= 908, 907, &end # # 39 ASP- HB3 57 GLU- HN 5.50 1.00E-01 &rst ixpk= 2014, nxpk= 0, iat= 626, 903, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, &end # # 39 ASP- HN 57 GLU- HN 3.50 1.00E-01 &rst ixpk= 2014, nxpk= 0, iat= 621, 903, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 40 ILE HA 56 ALA QB 5.00 1.00E-01 &rst ixpk= 2014, nxpk= 0, iat= 635, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 897, 898, 899, &end # # 40 ILE HG13 56 ALA HA 5.00 1.00E-01 &rst ixpk= 2014, nxpk= 0, iat= -1, 895, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 644, 643, &end # # 40 ILE HG13 56 ALA QB 5.00 1.00E-01 &rst ixpk= 2014, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 644, 643, igr2= 897, 898, 899, &end # # 42 VAL HA 53 ASP- HB3 5.00 1.00E-01 &rst ixpk= 2014, nxpk= 0, iat= 668, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 856, 855, &end # # 43 LEU HB3 53 ASP- HB2 5.00 1.00E-01 &rst ixpk= 2014, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 687, 686, igr2= 855, 856, &end # # 43 LEU HB3 53 ASP- HB3 5.50 1.00E-01 &rst ixpk= 2014, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 687, 686, igr2= 856, 855, &end # # 43 LEU HN 53 ASP- HB2 5.00 1.00E-01 &rst ixpk= 2014, nxpk= 0, iat= 682, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 855, 856, &end # # 44 VAL HB 45 GLU- HN 5.50 1.00E-01 (#peak 1365 #SUP 4.46) &rst ixpk= 1365, nxpk= 0, iat= 705, 717, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 44 VAL QG1 45 GLU- HA 5.00 1.00E-01 &rst ixpk= 1365, nxpk= 0, iat= -1, 719, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 707, 708, 709, 711, 712, 713, &end # # 45 GLU- HN 50 LEU QD2 5.50 1.00E-01 &rst ixpk= 1365, nxpk= 0, iat= 717, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 807, 808, 809, 803, 804, 805, &end # # 45 GLU- HN 46 TYR HN 5.00 1.00E-01 &rst ixpk= 1365, nxpk= 0, iat= 717, 732, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 46 TYR HN 47 THR HN 5.00 1.00E-01 &rst ixpk= 1365, nxpk= 0, iat= 732, 753, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 50 LEU HG 51 LYS+ HN 5.00 1.00E-01 &rst ixpk= 1365, nxpk= 0, iat= 801, 813, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 54 ILE HG12 55 SER HN 5.00 1.00E-01 &rst ixpk= 1365, nxpk= 0, iat= -1, 882, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 873, 874, &end # # 56 ALA QB 75 VAL HA 5.00 1.00E-01 &rst ixpk= 1365, nxpk= 0, iat= -1,1163, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 897, 898, 899, &end # # 56 ALA QB 75 VAL HB 5.50 1.00E-01 &rst ixpk= 1365, nxpk= 0, iat= -1,1165, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 897, 898, 899, &end # # 58 LEU QD2 70 ILE HB 5.50 1.00E-01 &rst ixpk= 1365, nxpk= 0, iat= -1,1093, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 931, 932, 933, 927, 928, 929, &end # # 58 LEU QD2 71 VAL HN 5.50 1.00E-01 &rst ixpk= 1365, nxpk= 0, iat= -1,1108, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 931, 932, 933, 927, 928, 929, &end # # 60 LEU HB2 64 SER HB3 5.00 1.00E-01 &rst ixpk= 1365, nxpk= 0, iat= 962, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr2=1028,1027, &end # # 61 ASP- HN 64 SER HN 5.00 1.00E-01 &rst ixpk= 1365, nxpk= 0, iat= 977,1023, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 62 GLU- HA 64 SER HN 5.00 1.00E-01 &rst ixpk= 1365, nxpk= 0, iat= 991,1023, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 63 LEU HA 63 LEU HG 3.50 1.00E-01 &rst ixpk= 1365, nxpk= 0, iat=1006,1011, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 63 LEU HA 63 LEU QD2 5.00 1.00E-01 &rst ixpk= 1365, nxpk= 0, iat=1006, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1017,1018,1019,1013,1014,1015, &end # # 65 ASP- HN 65 ASP- HB3 4.16 (#peak 449 #SUP 4.32) &rst ixpk= 449, nxpk= 0, iat=1034, -1, r1= 1.30, r2= 1.80, r3= 4.67, r4= 5.17, igr2=1039,1038, &end # # 66 ALA QB 67 ASP- HB2 5.50 1.00E-01 (#peak 2122 #SUP 2.06) &rst ixpk= 2122, nxpk= 0, iat= -1,1060, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1050,1051,1052, &end # # 67 ASP- HB2 69 GLY HN 5.00 1.00E-01 &rst ixpk= 2122, nxpk= 0, iat=1060,1082, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, &end # # 67 ASP- HB3 69 GLY HA2 5.00 1.00E-01 &rst ixpk= 2122, nxpk= 0, iat=1061, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr2=1084,1085, &end # # 67 ASP- HB2 70 ILE HB 5.00 1.00E-01 &rst ixpk= 2122, nxpk= 0, iat=1060,1093, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, &end # # 67 ASP- HB2 70 ILE QD1 5.00 1.00E-01 &rst ixpk= 2122, nxpk= 0, iat=1060, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1102,1103,1104, &end # # 67 ASP- HB3 70 ILE QD1 5.50 1.00E-01 &rst ixpk= 2122, nxpk= 0, iat=1061, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2=1102,1103,1104, &end # # 68 PRO HD2 69 GLY HN 5.00 1.00E-01 &rst ixpk= 2122, nxpk= 0, iat= -1,1082, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1069,1070, &end # # 68 PRO HD3 69 GLY HN 5.00 1.00E-01 &rst ixpk= 2122, nxpk= 0, iat= -1,1082, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1070,1069, &end # # 69 GLY HA2 72 ASP- HB3 5.00 1.00E-01 &rst ixpk= 2122, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1084,1085, igr2=1129,1128, &end # # 69 GLY HN 70 ILE HA 5.00 1.00E-01 &rst ixpk= 2122, nxpk= 0, iat=1082,1091, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 69 GLY HN 70 ILE HB 5.50 1.00E-01 (#peak 1364 #SUP 4.49) &rst ixpk= 1364, nxpk= 0, iat=1082,1093, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 69 GLY HN 70 ILE QD1 5.00 1.00E-01 &rst ixpk= 1364, nxpk= 0, iat=1082, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2=1102,1103,1104, &end # # 70 ILE HA 70 ILE HG13 3.50 1.00E-01 &rst ixpk= 1364, nxpk= 0, iat=1091, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1100,1099, &end # # 70 ILE HA 70 ILE QD1 5.00 1.00E-01 &rst ixpk= 1364, nxpk= 0, iat=1091, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2=1102,1103,1104, &end # # 70 ILE HB 70 ILE QD1 3.50 1.00E-01 &rst ixpk= 1364, nxpk= 0, iat=1093, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2=1102,1103,1104, &end # # 70 ILE HA 73 GLU- HG3 5.00 1.00E-01 &rst ixpk= 1364, nxpk= 0, iat=1091, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1144,1143, &end # # 70 ILE HA 74 ALA HN 5.00 1.00E-01 &rst ixpk= 1364, nxpk= 0, iat=1091,1151, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 71 VAL HA 71 VAL QG1 3.50 1.00E-01 &rst ixpk= 1364, nxpk= 0, iat=1110, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2=1114,1115,1116,1118,1119,1120, &end # # 71 VAL QG1 75 VAL HB 5.50 1.00E-01 &rst ixpk= 1364, nxpk= 0, iat= -1,1165, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1114,1115,1116,1118,1119,1120, &end # # 71 VAL QG1 75 VAL HN 5.00 1.00E-01 &rst ixpk= 1364, nxpk= 0, iat= -1,1161, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1114,1115,1116,1118,1119,1120, &end # # 72 ASP- HB3 73 GLU- HB2 5.00 1.00E-01 &rst ixpk= 1364, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1129,1128, igr2=1140,1141, &end # # 72 ASP- HB3 73 GLU- HG2 5.00 1.00E-01 &rst ixpk= 1364, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1=1129,1128, igr2=1143,1144, &end # # 73 GLU- HA 73 GLU- HG3 3.50 1.00E-01 &rst ixpk= 1364, nxpk= 0, iat=1138, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1144,1143, &end # # 73 GLU- HN 73 GLU- HG2 5.00 1.00E-01 &rst ixpk= 1364, nxpk= 0, iat=1136, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1143,1144, &end # # 73 GLU- HN 74 ALA QB 5.50 1.00E-01 &rst ixpk= 1364, nxpk= 0, iat=1136, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2=1155,1156,1157, &end # # 73 GLU- HA 76 ASP- HB2 3.50 1.00E-01 &rst ixpk= 1364, nxpk= 0, iat=1138, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1181,1182, &end # # 73 GLU- HA 76 ASP- HB3 3.50 1.00E-01 &rst ixpk= 1364, nxpk= 0, iat=1138, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1182,1181, &end # # 73 GLU- HN 76 ASP- HB2 5.00 1.00E-01 &rst ixpk= 1364, nxpk= 0, iat=1136, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1181,1182, &end # # 74 ALA HA 76 ASP- HN 5.00 1.00E-01 &rst ixpk= 1364, nxpk= 0, iat=1153,1177, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 74 ALA HA 77 ALA HN 5.00 1.00E-01 &rst ixpk= 1364, nxpk= 0, iat=1153,1189, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 75 VAL HA 77 ALA HN 5.00 1.00E-01 &rst ixpk= 1364, nxpk= 0, iat=1163,1189, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 76 ASP- HN 79 TYR HN 5.50 1.00E-01 (#peak 99 #SUP 2.25) &rst ixpk= 99, nxpk= 0, iat=1177,1209, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 77 ALA HN 78 ALA HN 2.90 1.00E-01 &rst ixpk= 99, nxpk= 0, iat=1189,1199, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 77 ALA QB 78 ALA HN 5.50 1.00E-01 &rst ixpk= 99, nxpk= 0, iat= -1,1199, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1=1193,1194,1195, &end # # 77 ALA HA 80 ARG+ HD2 5.50 1.00E-01 (#peak 2466 #SUP 2.30) &rst ixpk= 2466, nxpk= 0, iat=1191, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1240,1241, &end # # 78 ALA HA 81 SER HN 3.50 1.00E-01 &rst ixpk= 2466, nxpk= 0, iat=1201,1254, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 78 ALA HA 82 LEU HB2 5.00 1.00E-01 &rst ixpk= 2466, nxpk= 0, iat=1201, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1269,1270, &end # # 79 TYR HN 80 ARG+ HN 2.90 1.00E-01 &rst ixpk= 2466, nxpk= 0, iat=1209,1230, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 82 LEU QD2 86 LEU HG 5.50 1.00E-01 &rst ixpk= 2466, nxpk= 0, iat= -1,1337, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1278,1279,1280,1274,1275,1276, &end # # 83 GLU- HA 85 PHE HN 5.00 1.00E-01 &rst ixpk= 2466, nxpk= 0, iat=1286,1310, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 83 GLU- HN 85 PHE HN 5.50 1.00E-01 (#peak 191 #SUP 2.21) &rst ixpk= 191, nxpk= 0, iat=1284,1310, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 84 SER HN 86 LEU HN 5.00 1.00E-01 &rst ixpk= 191, nxpk= 0, iat=1299,1330, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 84 SER HA 86 LEU HN 5.00 1.00E-01 &rst ixpk= 191, nxpk= 0, iat=1301,1330, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 86 LEU HB2 86 LEU QD2 3.50 1.00E-01 &rst ixpk= 191, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1=1334,1335, igr2=1343,1344,1345,1339,1340,1341, &end # # 86 LEU QD2 89 PHE HB2 5.50 1.00E-01 &rst ixpk= 191, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1=1343,1344,1345,1339,1340,1341, igr2=1372,1373, &end # # 86 LEU HA 90 ARG+ HB3 5.50 1.00E-01 &rst ixpk= 191, nxpk= 0, iat=1332, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1393,1392, &end # # 86 LEU HB3 90 ARG+ HE 5.50 (#peak 896 #SUP 2.25) &rst ixpk= 896, nxpk= 0, iat= -1,1401, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1335,1334, &end # # 86 LEU HB3 90 ARG+ HN 5.50 1.00E-01 &rst ixpk= 896, nxpk= 0, iat= -1,1388, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1335,1334, &end # # 86 LEU HB3 91 GLU- HN 5.00 (#peak 618 #SUP 1.97) &rst ixpk= 618, nxpk= 0, iat= -1,1412, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1335,1334, &end # # 87 ASP- HA 89 PHE HN 5.50 1.00E-01 (#peak 752 #SUP 2.08) &rst ixpk= 752, nxpk= 0, iat=1351,1368, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 87 ASP- HA 90 ARG+ HN 5.00 1.00E-01 &rst ixpk= 752, nxpk= 0, iat=1351,1388, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 90 ARG+ HN 91 GLU- HB3 5.50 1.00E-01 &rst ixpk= 752, nxpk= 0, iat=1388, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1417,1416, &end # # 1 MET HA 2 SER HN 2.90 &rst ixpk= 752, nxpk= 0, iat= 6, 21, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 1 MET HB3 2 SER HN 3.50 &rst ixpk= 752, nxpk= 0, iat= -1, 21, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 9, 8, &end # # 2 SER HN 2 SER QB 3.50 &rst ixpk= 752, nxpk= 0, iat= 21, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 25, 26, &end # # 2 SER HN 3 LEU QD1 5.00 &rst ixpk= 752, nxpk= 0, iat= 21, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 41, 42, 43, 45, 46, 47, &end # # 3 LEU HN 3 LEU HA 2.90 &rst ixpk= 752, nxpk= 0, iat= 32, 34, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 3 LEU HN 3 LEU QB 2.90 &rst ixpk= 752, nxpk= 0, iat= 32, -1, r1= 1.30, r2= 1.80, r3= 3.26, r4= 3.76, igr2= 36, 37, &end # # 3 LEU HN 3 LEU QD1 5.00 &rst ixpk= 752, nxpk= 0, iat= 32, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 41, 42, 43, 45, 46, 47, &end # # 3 LEU HN 3 LEU HG 2.90 &rst ixpk= 752, nxpk= 0, iat= 32, 39, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 2 SER QB 3 LEU HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 32, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 25, 26, &end # # 3 LEU HA 4 ARG+ HN 2.90 &rst ixpk= 752, nxpk= 0, iat= 34, 51, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 3 LEU QD2 4 ARG+ HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 51, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 45, 46, 47, 41, 42, 43, &end # # 4 ARG+ HN 4 ARG+ HB3 3.50 &rst ixpk= 752, nxpk= 0, iat= 51, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 56, 55, &end # # 4 ARG+ HN 4 ARG+ HB2 2.90 &rst ixpk= 752, nxpk= 0, iat= 51, -1, r1= 1.30, r2= 1.80, r3= 3.26, r4= 3.76, igr2= 55, 56, &end # # 4 ARG+ HN 4 ARG+ QD 5.00 &rst ixpk= 752, nxpk= 0, iat= 51, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 61, 62, &end # # 4 ARG+ HN 5 LYS+ HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 51, 75, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 4 ARG+ HN 6 LEU QQD 5.00 &rst ixpk= 752, nxpk= 0, iat= 51, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 110, 111, 112, 106, 107, 108, &end # # 4 ARG+ HN 6 LEU HA 5.50 &rst ixpk= 752, nxpk= 0, iat= 51, 99, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 4 ARG+ HB2 10 ASP- HA 5.50 &rst ixpk= 752, nxpk= 0, iat= -1, 154, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 55, 56, &end # # 4 ARG+ HA 5 LYS+ HN 2.90 &rst ixpk= 752, nxpk= 0, iat= 53, 75, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 4 ARG+ HB2 5 LYS+ HN 3.50 &rst ixpk= 752, nxpk= 0, iat= -1, 75, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 55, 56, &end # # 4 ARG+ HB3 5 LYS+ HN 3.50 &rst ixpk= 752, nxpk= 0, iat= -1, 75, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 56, 55, &end # # 4 ARG+ QD 5 LYS+ HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 75, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 61, 62, &end # # 5 LYS+ HN 5 LYS+ HB3 2.90 &rst ixpk= 752, nxpk= 0, iat= 75, -1, r1= 1.30, r2= 1.80, r3= 3.26, r4= 3.76, igr2= 80, 79, &end # # 5 LYS+ HN 5 LYS+ HG2 5.00 &rst ixpk= 752, nxpk= 0, iat= 75, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 82, 83, &end # # 5 LYS+ HN 6 LEU HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 75, 97, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 5 LYS+ HN 6 LEU QD1 5.00 &rst ixpk= 752, nxpk= 0, iat= 75, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 106, 107, 108, 110, 111, 112, &end # # 5 LYS+ HA 6 LEU HN 2.90 &rst ixpk= 752, nxpk= 0, iat= 77, 97, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 5 LYS+ QB 6 LEU HN 3.50 &rst ixpk= 752, nxpk= 0, iat= -1, 97, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 79, 80, &end # # 6 LEU HN 6 LEU QB 2.90 &rst ixpk= 752, nxpk= 0, iat= 97, -1, r1= 1.30, r2= 1.80, r3= 3.26, r4= 3.76, igr2= 101, 102, &end # # 6 LEU HN 6 LEU QQD 5.00 &rst ixpk= 752, nxpk= 0, iat= 97, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 110, 111, 112, 106, 107, 108, &end # # 6 LEU HN 6 LEU HG 2.90 &rst ixpk= 752, nxpk= 0, iat= 97, 104, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 6 LEU QD2 11 LEU QD2 2.90 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.27, r4= 5.77, igr1= 110, 111, 112, 106, 107, 108, igr2= 177, 178, 179, 173, 174, 175, &end # # 6 LEU QB 11 LEU HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 164, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 101, 102, &end # # 6 LEU HA 7 THR HN 2.90 &rst ixpk= 752, nxpk= 0, iat= 99, 116, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 6 LEU QB 7 THR HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 116, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 101, 102, &end # # 6 LEU QD1 7 THR HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 116, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 106, 107, 108, 110, 111, 112, &end # # 6 LEU HN 7 THR HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 97, 116, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 7 THR HN 9 GLY QA 5.00 &rst ixpk= 752, nxpk= 0, iat= 116, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 147, 148, &end # # 7 THR HN 7 THR QG2 3.50 &rst ixpk= 752, nxpk= 0, iat= 116, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 122, 123, 124, &end # # 7 THR HN 10 ASP- HB3 5.00 &rst ixpk= 752, nxpk= 0, iat= 116, 157, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, &end # # 7 THR HN 10 ASP- HB2 5.00 &rst ixpk= 752, nxpk= 0, iat= 116, 156, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, &end # # 7 THR HN 11 LEU QD1 5.00 &rst ixpk= 752, nxpk= 0, iat= 116, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 173, 174, 175, 177, 178, 179, &end # # 8 GLU- HN 11 LEU QD1 5.00 &rst ixpk= 752, nxpk= 0, iat= 130, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 173, 174, 175, 177, 178, 179, &end # # 8 GLU- HN 10 ASP- HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 130, 152, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 8 GLU- HN 9 GLY HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 130, 145, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 7 THR HA 8 GLU- HN 2.90 &rst ixpk= 752, nxpk= 0, iat= 118, 130, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 7 THR QG2 8 GLU- HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 130, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 122, 123, 124, &end # # 8 GLU- HN 8 GLU- HA 2.90 &rst ixpk= 752, nxpk= 0, iat= 130, 132, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 8 GLU- HN 8 GLU- QB 2.90 &rst ixpk= 752, nxpk= 0, iat= 130, -1, r1= 1.30, r2= 1.80, r3= 3.26, r4= 3.76, igr2= 134, 135, &end # # 8 GLU- HN 8 GLU- QG 5.00 &rst ixpk= 752, nxpk= 0, iat= 130, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 137, 138, &end # # 7 THR QG2 9 GLY HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 145, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 122, 123, 124, &end # # 7 THR HA 9 GLY HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 118, 145, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 8 GLU- QB 9 GLY HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 145, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 134, 135, &end # # 9 GLY HN 9 GLY QA 2.90 &rst ixpk= 752, nxpk= 0, iat= 145, -1, r1= 1.30, r2= 1.80, r3= 3.26, r4= 3.76, igr2= 147, 148, &end # # 9 GLY HN 12 ASP- HB3 5.00 &rst ixpk= 752, nxpk= 0, iat= 145, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 188, 187, &end # # 9 GLY HN 12 ASP- HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 145, 183, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 10 ASP- HN 11 LEU HN 3.50 &rst ixpk= 752, nxpk= 0, iat= 152, 164, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 10 ASP- HN 12 ASP- HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 152, 183, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 7 THR QG2 10 ASP- HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 152, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 122, 123, 124, &end # # 7 THR HN 10 ASP- HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 116, 152, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 9 GLY QA 10 ASP- HN 3.50 &rst ixpk= 752, nxpk= 0, iat= -1, 152, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 147, 148, &end # # 9 GLY HN 10 ASP- HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 145, 152, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 10 ASP- HN 10 ASP- HB2 3.50 &rst ixpk= 752, nxpk= 0, iat= 152, 156, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, &end # # 7 THR HN 11 LEU HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 116, 164, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 10 ASP- HB2 11 LEU HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 156, 164, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, &end # # 10 ASP- HB3 11 LEU HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 157, 164, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, &end # # 11 LEU HN 11 LEU HB2 3.50 &rst ixpk= 752, nxpk= 0, iat= 164, 168, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, &end # # 11 LEU HN 11 LEU QD1 5.00 &rst ixpk= 752, nxpk= 0, iat= 164, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 173, 174, 175, 177, 178, 179, &end # # 11 LEU HN 11 LEU QD2 5.00 &rst ixpk= 752, nxpk= 0, iat= 164, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 177, 178, 179, 173, 174, 175, &end # # 11 LEU QD2 14 ILE QD1 2.90 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.69, r4= 5.19, igr1= 177, 178, 179, 173, 174, 175, igr2= 223, 224, 225, &end # # 11 LEU QD1 14 ILE QD1 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 173, 174, 175, 177, 178, 179, igr2= 223, 224, 225, &end # # 11 LEU HN 14 ILE QD1 5.00 &rst ixpk= 752, nxpk= 0, iat= 164, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 223, 224, 225, &end # # 9 GLY HN 11 LEU HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 145, 164, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 8 GLU- HN 11 LEU HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 130, 164, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 11 LEU HA 14 ILE HB 5.00 &rst ixpk= 752, nxpk= 0, iat= 166, 214, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 9 GLY QA 12 ASP- HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 183, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 147, 148, &end # # 11 LEU HB2 12 ASP- HN 3.50 &rst ixpk= 752, nxpk= 0, iat= 168, 183, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, &end # # 11 LEU HB3 12 ASP- HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 169, 183, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, &end # # 11 LEU QD1 12 ASP- HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 183, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 173, 174, 175, 177, 178, 179, &end # # 11 LEU QD2 12 ASP- HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 183, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 177, 178, 179, 173, 174, 175, &end # # 11 LEU HG 12 ASP- HN 5.50 &rst ixpk= 752, nxpk= 0, iat= 171, 183, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 11 LEU HN 12 ASP- HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 164, 183, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 12 ASP- HN 12 ASP- HA 2.90 &rst ixpk= 752, nxpk= 0, iat= 183, 185, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 12 ASP- HN 12 ASP- HB3 2.90 &rst ixpk= 752, nxpk= 0, iat= 183, -1, r1= 1.30, r2= 1.80, r3= 3.26, r4= 3.76, igr2= 188, 187, &end # # 12 ASP- HN 12 ASP- HB2 3.50 &rst ixpk= 752, nxpk= 0, iat= 183, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 187, 188, &end # # 12 ASP- HA 15 SER QB 3.50 &rst ixpk= 752, nxpk= 0, iat= 185, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 233, 234, &end # # 12 ASP- HB3 13 GLU- HN 3.50 &rst ixpk= 752, nxpk= 0, iat= -1, 195, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 188, 187, &end # # 13 GLU- HN 13 GLU- QB 2.90 &rst ixpk= 752, nxpk= 0, iat= 195, -1, r1= 1.30, r2= 1.80, r3= 3.26, r4= 3.76, igr2= 199, 200, &end # # 13 GLU- HN 14 ILE HN 3.50 &rst ixpk= 752, nxpk= 0, iat= 195, 210, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 9 GLY QA 13 GLU- HN 5.50 &rst ixpk= 752, nxpk= 0, iat= -1, 195, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 147, 148, &end # # 10 ASP- HN 13 GLU- HN 5.50 &rst ixpk= 752, nxpk= 0, iat= 152, 195, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 11 LEU HA 14 ILE HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 166, 210, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 11 LEU HA 14 ILE QD1 3.50 &rst ixpk= 752, nxpk= 0, iat= 166, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 223, 224, 225, &end # # 12 ASP- HA 14 ILE HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 185, 210, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 13 GLU- QB 14 ILE HN 3.50 &rst ixpk= 752, nxpk= 0, iat= -1, 210, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 199, 200, &end # # 14 ILE HN 14 ILE HB 2.90 &rst ixpk= 752, nxpk= 0, iat= 210, 214, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 14 ILE HN 14 ILE QD1 5.00 &rst ixpk= 752, nxpk= 0, iat= 210, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 223, 224, 225, &end # # 14 ILE HN 14 ILE QG2 5.00 &rst ixpk= 752, nxpk= 0, iat= 210, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 216, 217, 218, &end # # 14 ILE HN 15 SER HN 3.50 &rst ixpk= 752, nxpk= 0, iat= 210, 229, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 14 ILE HA 16 SER HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 212, 240, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 11 LEU HA 15 SER HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 166, 229, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 12 ASP- HA 15 SER HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 185, 229, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 14 ILE HB 15 SER HN 3.50 &rst ixpk= 752, nxpk= 0, iat= 214, 229, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 14 ILE QD1 15 SER HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 229, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 223, 224, 225, &end # # 14 ILE QG2 15 SER HN 3.50 &rst ixpk= 752, nxpk= 0, iat= -1, 229, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 216, 217, 218, &end # # 13 GLU- HN 15 SER HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 195, 229, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 16 SER HN 16 SER HA 2.90 &rst ixpk= 752, nxpk= 0, iat= 240, 242, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 16 SER HN 16 SER QB 2.90 &rst ixpk= 752, nxpk= 0, iat= 240, -1, r1= 1.30, r2= 1.80, r3= 3.26, r4= 3.76, igr2= 244, 245, &end # # 14 ILE QG2 16 SER HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 240, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 216, 217, 218, &end # # 16 SER HN 17 PHE HN 3.50 &rst ixpk= 752, nxpk= 0, iat= 240, 251, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 16 SER HA 19 HIS+ HB2 3.50 &rst ixpk= 752, nxpk= 0, iat= 242, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 294, 295, &end # # 16 SER QB 17 PHE HN 3.50 &rst ixpk= 752, nxpk= 0, iat= -1, 251, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 244, 245, &end # # 17 PHE HN 17 PHE QB 2.90 &rst ixpk= 752, nxpk= 0, iat= 251, -1, r1= 1.30, r2= 1.80, r3= 3.26, r4= 3.76, igr2= 255, 256, &end # # 17 PHE HN 17 PHE QD 5.00 &rst ixpk= 752, nxpk= 0, iat= 251, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 259, 267, &end # # 14 ILE QG2 17 PHE QD 5.50 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 216, 217, 218, igr2= 259, 267, &end # # 14 ILE HA 17 PHE QD 5.50 &rst ixpk= 752, nxpk= 0, iat= 212, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 259, 267, &end # # 14 ILE HA 17 PHE HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 212, 251, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 13 GLU- HB3 17 PHE HN 5.50 &rst ixpk= 752, nxpk= 0, iat= -1, 251, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 200, 199, &end # # 15 SER HA 18 LEU HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 231, 271, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 17 PHE QB 18 LEU HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 271, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 255, 256, &end # # 17 PHE QD 18 LEU HN 5.50 &rst ixpk= 752, nxpk= 0, iat= -1, 271, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 259, 267, &end # # 18 LEU HN 18 LEU HB2 3.50 &rst ixpk= 752, nxpk= 0, iat= 271, 275, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, &end # # 18 LEU HN 18 LEU QQD 3.50 &rst ixpk= 752, nxpk= 0, iat= 271, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 284, 285, 286, 280, 281, 282, &end # # 18 LEU HN 19 HIS+ HN 3.50 &rst ixpk= 752, nxpk= 0, iat= 271, 290, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 15 SER HA 19 HIS+ HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 231, 290, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 16 SER HA 19 HIS+ HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 242, 290, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 18 LEU HB2 19 HIS+ HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 275, 290, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, &end # # 18 LEU HB3 19 HIS+ HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 276, 290, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, &end # # 18 LEU QQD 19 HIS+ HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 290, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 284, 285, 286, 280, 281, 282, &end # # 19 HIS+ HN 19 HIS+ QB 2.90 &rst ixpk= 752, nxpk= 0, iat= 290, -1, r1= 1.30, r2= 1.80, r3= 3.26, r4= 3.76, igr2= 294, 295, &end # # 19 HIS+ HN 19 HIS+ HD2 5.00 &rst ixpk= 752, nxpk= 0, iat= 290, 303, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 19 HIS+ HN 20 ASN HN 2.90 &rst ixpk= 752, nxpk= 0, iat= 290, 307, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 19 HIS+ HD2 20 ASN HA 5.00 &rst ixpk= 752, nxpk= 0, iat= 303, 309, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 19 HIS+ HD2 23 SER HA 5.00 &rst ixpk= 752, nxpk= 0, iat= 303, 356, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 19 HIS+ QB 20 ASN HN 3.50 &rst ixpk= 752, nxpk= 0, iat= -1, 307, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 294, 295, &end # # 20 ASN HN 20 ASN QB 2.90 &rst ixpk= 752, nxpk= 0, iat= 307, -1, r1= 1.30, r2= 1.80, r3= 3.26, r4= 3.76, igr2= 311, 312, &end # # 20 ASN HN 21 THR HN 2.90 &rst ixpk= 752, nxpk= 0, iat= 307, 321, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 21 THR HN 21 THR HA 2.90 &rst ixpk= 752, nxpk= 0, iat= 321, 323, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 21 THR HN 21 THR QG2 5.00 &rst ixpk= 752, nxpk= 0, iat= 321, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 327, 328, 329, &end # # 20 ASN QB 21 THR HN 3.50 &rst ixpk= 752, nxpk= 0, iat= -1, 321, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 311, 312, &end # # 21 THR HN 22 ILE HN 3.50 &rst ixpk= 752, nxpk= 0, iat= 321, 335, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 17 PHE HA 21 THR HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 253, 321, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 21 THR HN 23 SER HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 321, 354, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 18 LEU HA 21 THR HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 273, 321, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 18 LEU HA 22 ILE HN 5.50 &rst ixpk= 752, nxpk= 0, iat= 273, 335, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 20 ASN HN 22 ILE HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 307, 335, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 22 ILE HN 22 ILE HB 2.90 &rst ixpk= 752, nxpk= 0, iat= 335, 339, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 21 THR QG2 22 ILE HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 335, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 327, 328, 329, &end # # 22 ILE HA 25 PHE HB2 3.50 &rst ixpk= 752, nxpk= 0, iat= 337, 381, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, &end # # 22 ILE HB 23 SER HN 3.50 &rst ixpk= 752, nxpk= 0, iat= 339, 354, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 22 ILE QG2 23 SER HN 3.50 &rst ixpk= 752, nxpk= 0, iat= -1, 354, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 341, 342, 343, &end # # 22 ILE HN 23 SER HN 3.50 &rst ixpk= 752, nxpk= 0, iat= 335, 354, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 23 SER HN 23 SER HA 2.90 &rst ixpk= 752, nxpk= 0, iat= 354, 356, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 23 SER HN 24 ASP- HN 3.50 &rst ixpk= 752, nxpk= 0, iat= 354, 365, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 20 ASN HA 23 SER HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 309, 354, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 23 SER HA 26 ILE HB 3.50 &rst ixpk= 752, nxpk= 0, iat= 356, 401, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 20 ASN HA 24 ASP- HN 5.50 &rst ixpk= 752, nxpk= 0, iat= 309, 365, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 24 ASP- HN 25 PHE HN 3.50 &rst ixpk= 752, nxpk= 0, iat= 365, 377, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 24 ASP- HN 24 ASP- HA 2.90 &rst ixpk= 752, nxpk= 0, iat= 365, 367, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 24 ASP- HN 24 ASP- HB2 2.90 &rst ixpk= 752, nxpk= 0, iat= 365, 369, r1= 1.30, r2= 1.80, r3= 3.26, r4= 3.76, &end # # 24 ASP- HN 24 ASP- HB3 3.50 &rst ixpk= 752, nxpk= 0, iat= 365, 370, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, &end # # 24 ASP- HN 27 LEU QD1 5.50 &rst ixpk= 752, nxpk= 0, iat= 365, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 425, 426, 427, 429, 430, 431, &end # # 24 ASP- HA 27 LEU HB2 3.50 &rst ixpk= 752, nxpk= 0, iat= 367, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 420, 421, &end # # 21 THR HA 25 PHE HN 5.50 &rst ixpk= 752, nxpk= 0, iat= 323, 377, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 25 PHE HN 25 PHE HB3 2.90 &rst ixpk= 752, nxpk= 0, iat= 377, 382, r1= 1.30, r2= 1.80, r3= 3.26, r4= 3.76, &end # # 25 PHE HN 25 PHE HB2 2.90 &rst ixpk= 752, nxpk= 0, iat= 377, 381, r1= 1.30, r2= 1.80, r3= 3.26, r4= 3.76, &end # # 25 PHE HN 25 PHE QD 5.00 &rst ixpk= 752, nxpk= 0, iat= 377, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 385, 393, &end # # 24 ASP- HB3 25 PHE HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 370, 377, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, &end # # 22 ILE HA 25 PHE HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 337, 377, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 22 ILE QG2 25 PHE HN 5.50 &rst ixpk= 752, nxpk= 0, iat= -1, 377, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 341, 342, 343, &end # # 25 PHE HN 26 ILE HN 3.50 &rst ixpk= 752, nxpk= 0, iat= 377, 397, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 25 PHE HA 28 LYS+ QB 3.50 &rst ixpk= 752, nxpk= 0, iat= 379, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 439, 440, &end # # 25 PHE HB3 26 ILE HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 382, 397, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, &end # # 25 PHE HB2 26 ILE HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 381, 397, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, &end # # 25 PHE QD 26 ILE HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 397, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 385, 393, &end # # 26 ILE HN 26 ILE HB 3.50 &rst ixpk= 752, nxpk= 0, iat= 397, 401, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 26 ILE HN 26 ILE QG2 3.50 &rst ixpk= 752, nxpk= 0, iat= 397, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 403, 404, 405, &end # # 26 ILE HN 27 LEU HN 3.50 &rst ixpk= 752, nxpk= 0, iat= 397, 416, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 26 ILE QG2 27 LEU QD1 2.90 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.69, r4= 5.19, igr1= 403, 404, 405, igr2= 425, 426, 427, 429, 430, 431, &end # # 22 ILE QG2 26 ILE QD1 2.90 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.18, r4= 4.68, igr1= 341, 342, 343, igr2= 410, 411, 412, &end # # 24 ASP- HA 27 LEU HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 367, 416, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 25 PHE HA 27 LEU HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 379, 416, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 26 ILE HB 27 LEU HN 3.50 &rst ixpk= 752, nxpk= 0, iat= 401, 416, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 27 LEU HN 27 LEU HB3 2.90 &rst ixpk= 752, nxpk= 0, iat= 416, -1, r1= 1.30, r2= 1.80, r3= 3.26, r4= 3.76, igr2= 421, 420, &end # # 27 LEU HN 27 LEU HB2 3.50 &rst ixpk= 752, nxpk= 0, iat= 416, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 420, 421, &end # # 27 LEU HN 27 LEU QD1 3.50 &rst ixpk= 752, nxpk= 0, iat= 416, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 425, 426, 427, 429, 430, 431, &end # # 27 LEU HN 28 LYS+ HN 3.50 &rst ixpk= 752, nxpk= 0, iat= 416, 435, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 24 ASP- HA 28 LYS+ HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 367, 435, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 25 PHE HA 28 LYS+ HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 379, 435, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 26 ILE HN 28 LYS+ HN 5.50 &rst ixpk= 752, nxpk= 0, iat= 397, 435, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 26 ILE HA 28 LYS+ HN 5.50 &rst ixpk= 752, nxpk= 0, iat= 399, 435, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 27 LEU HB3 28 LYS+ HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 435, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 421, 420, &end # # 27 LEU QD1 28 LYS+ HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 435, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 425, 426, 427, 429, 430, 431, &end # # 28 LYS+ HN 28 LYS+ QB 2.90 &rst ixpk= 752, nxpk= 0, iat= 435, -1, r1= 1.30, r2= 1.80, r3= 3.26, r4= 3.76, igr2= 439, 440, &end # # 28 LYS+ HN 28 LYS+ QE 5.00 &rst ixpk= 752, nxpk= 0, iat= 435, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 448, 449, &end # # 28 LYS+ HN 28 LYS+ HG3 3.50 &rst ixpk= 752, nxpk= 0, iat= 435, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 443, 442, &end # # 28 LYS+ HN 28 LYS+ HG2 5.00 &rst ixpk= 752, nxpk= 0, iat= 435, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 442, 443, &end # # 28 LYS+ HN 30 VAL HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 435, 481, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 26 ILE HA 29 ARG+ HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 399, 457, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 27 LEU HA 29 ARG+ HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 418, 457, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 28 LYS+ QB 29 ARG+ HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 457, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 439, 440, &end # # 29 ARG+ HN 29 ARG+ HB2 3.50 &rst ixpk= 752, nxpk= 0, iat= 457, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 461, 462, &end # # 29 ARG+ HN 29 ARG+ HD2 5.00 &rst ixpk= 752, nxpk= 0, iat= 457, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 467, 468, &end # # 29 ARG+ HN 29 ARG+ QG 5.00 &rst ixpk= 752, nxpk= 0, iat= 457, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 464, 465, &end # # 29 ARG+ HN 30 VAL HN 2.90 &rst ixpk= 752, nxpk= 0, iat= 457, 481, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 27 LEU HA 30 VAL HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 418, 481, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 29 ARG+ HB2 30 VAL HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 481, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 461, 462, &end # # 29 ARG+ QG 30 VAL HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 481, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 464, 465, &end # # 30 VAL HN 30 VAL HB 3.50 &rst ixpk= 752, nxpk= 0, iat= 481, 485, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 30 VAL HN 30 VAL QQG 2.90 &rst ixpk= 752, nxpk= 0, iat= 481, -1, r1= 1.30, r2= 1.80, r3= 3.91, r4= 4.41, igr2= 491, 492, 493, 487, 488, 489, &end # # 30 VAL HA 31 SER HN 2.90 &rst ixpk= 752, nxpk= 0, iat= 483, 497, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 30 VAL HB 31 SER HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 485, 497, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 30 VAL QQG 31 SER HN 2.90 &rst ixpk= 752, nxpk= 0, iat= -1, 497, r1= 1.30, r2= 1.80, r3= 3.91, r4= 4.41, igr1= 491, 492, 493, 487, 488, 489, &end # # 31 SER HN 31 SER HB3 2.90 &rst ixpk= 752, nxpk= 0, iat= 497, -1, r1= 1.30, r2= 1.80, r3= 3.26, r4= 3.76, igr2= 502, 501, &end # # 31 SER HN 31 SER HB2 2.90 &rst ixpk= 752, nxpk= 0, iat= 497, -1, r1= 1.30, r2= 1.80, r3= 3.26, r4= 3.76, igr2= 501, 502, &end # # 31 SER HN 32 ALA HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 497, 508, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 31 SER HN 34 GLU- HG3 5.00 &rst ixpk= 752, nxpk= 0, iat= 497, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 548, 547, &end # # 31 SER HN 34 GLU- HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 497, 540, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 31 SER HN 34 GLU- QB 5.00 &rst ixpk= 752, nxpk= 0, iat= 497, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 544, 545, &end # # 31 SER HA 32 ALA HN 2.90 &rst ixpk= 752, nxpk= 0, iat= 499, 508, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 32 ALA HN 32 ALA HA 2.90 &rst ixpk= 752, nxpk= 0, iat= 508, 510, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 32 ALA HN 32 ALA QB 2.90 &rst ixpk= 752, nxpk= 0, iat= 508, -1, r1= 1.30, r2= 1.80, r3= 3.48, r4= 3.98, igr2= 512, 513, 514, &end # # 32 ALA HN 33 LYS+ HN 3.50 &rst ixpk= 752, nxpk= 0, iat= 508, 518, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 32 ALA HN 34 GLU- HG3 5.50 &rst ixpk= 752, nxpk= 0, iat= 508, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 548, 547, &end # # 32 ALA HN 35 ILE QG2 5.50 &rst ixpk= 752, nxpk= 0, iat= 508, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 561, 562, 563, &end # # 31 SER HA 33 LYS+ HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 499, 518, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 31 SER HB2 33 LYS+ HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 518, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 501, 502, &end # # 32 ALA QB 33 LYS+ HN 3.50 &rst ixpk= 752, nxpk= 0, iat= -1, 518, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 512, 513, 514, &end # # 33 LYS+ HN 33 LYS+ QB 2.90 &rst ixpk= 752, nxpk= 0, iat= 518, -1, r1= 1.30, r2= 1.80, r3= 3.26, r4= 3.76, igr2= 522, 523, &end # # 33 LYS+ HN 33 LYS+ QD 5.00 &rst ixpk= 752, nxpk= 0, iat= 518, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 528, 529, &end # # 33 LYS+ HN 34 GLU- HN 3.50 &rst ixpk= 752, nxpk= 0, iat= 518, 540, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 33 LYS+ HN 35 ILE HN 5.00 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= 518, 555, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 33 LYS+ QB 34 GLU- HN 3.50 &rst ixpk= 752, nxpk= 0, iat= -1, 540, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 522, 523, &end # # 34 GLU- HN 34 GLU- QB 3.50 &rst ixpk= 752, nxpk= 0, iat= 540, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 544, 545, &end # # 34 GLU- HN 34 GLU- HG3 5.00 &rst ixpk= 752, nxpk= 0, iat= 540, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 548, 547, &end # # 34 GLU- HN 35 ILE HN 2.90 &rst ixpk= 752, nxpk= 0, iat= 540, 555, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 34 GLU- HB3 35 ILE HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 555, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 545, 544, &end # # 35 ILE HN 35 ILE HB 2.90 &rst ixpk= 752, nxpk= 0, iat= 555, 559, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 35 ILE HN 35 ILE QG2 5.00 &rst ixpk= 752, nxpk= 0, iat= 555, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 561, 562, 563, &end # # 35 ILE HN 35 ILE HG12 5.00 &rst ixpk= 752, nxpk= 0, iat= 555, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 565, 566, &end # # 35 ILE HN 35 ILE HG13 3.50 &rst ixpk= 752, nxpk= 0, iat= 555, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 566, 565, &end # # 35 ILE HA 36 VAL HN 2.90 &rst ixpk= 752, nxpk= 0, iat= 557, 574, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 35 ILE QG2 36 VAL HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 574, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 561, 562, 563, &end # # 36 VAL HN 36 VAL HB 3.50 &rst ixpk= 752, nxpk= 0, iat= 574, 578, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 36 VAL HN 36 VAL QQG 2.90 &rst ixpk= 752, nxpk= 0, iat= 574, -1, r1= 1.30, r2= 1.80, r3= 3.91, r4= 4.41, igr2= 584, 585, 586, 580, 581, 582, &end # # 36 VAL HN 37 ASP- HN 2.90 &rst ixpk= 752, nxpk= 0, iat= 574, 590, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 36 VAL HB 37 ASP- HN 2.90 &rst ixpk= 752, nxpk= 0, iat= 578, 590, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 36 VAL QQG 37 ASP- HN 2.90 &rst ixpk= 752, nxpk= 0, iat= -1, 590, r1= 1.30, r2= 1.80, r3= 3.91, r4= 4.41, igr1= 584, 585, 586, 580, 581, 582, &end # # 37 ASP- HA 38 ILE HN 2.90 &rst ixpk= 752, nxpk= 0, iat= 592, 602, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 37 ASP- HB3 38 ILE HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 602, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 595, 594, &end # # 37 ASP- HB2 38 ILE HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 602, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 594, 595, &end # # 37 ASP- HN 38 ILE HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 590, 602, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 38 ILE HN 38 ILE QD1 5.00 &rst ixpk= 752, nxpk= 0, iat= 602, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 615, 616, 617, &end # # 38 ILE HN 38 ILE QG2 5.00 &rst ixpk= 752, nxpk= 0, iat= 602, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 608, 609, 610, &end # # 38 ILE HN 38 ILE HG13 5.50 &rst ixpk= 752, nxpk= 0, iat= 602, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 613, 612, &end # # 38 ILE HN 39 ASP- HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 602, 621, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 38 ILE QG2 40 ILE QD1 3.50 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 608, 609, 610, igr2= 646, 647, 648, &end # # 38 ILE HG12 40 ILE QD1 3.50 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 612, 613, igr2= 646, 647, 648, &end # # 38 ILE HA 39 ASP- HN 2.90 &rst ixpk= 752, nxpk= 0, iat= 604, 621, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 38 ILE HB 39 ASP- HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 606, 621, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 38 ILE HG13 39 ASP- HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 621, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 613, 612, &end # # 38 ILE QG2 39 ASP- HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 621, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 608, 609, 610, &end # # 39 ASP- HN 39 ASP- HB2 3.50 &rst ixpk= 752, nxpk= 0, iat= 621, 625, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, &end # # 39 ASP- HA 40 ILE HN 2.90 &rst ixpk= 752, nxpk= 0, iat= 623, 633, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 39 ASP- HN 40 ILE HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 621, 633, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 39 ASP- HB2 40 ILE HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 625, 633, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, &end # # 39 ASP- HB3 40 ILE HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 626, 633, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, &end # # 40 ILE HN 40 ILE HB 2.90 &rst ixpk= 752, nxpk= 0, iat= 633, 637, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 40 ILE HN 40 ILE QG2 5.00 &rst ixpk= 752, nxpk= 0, iat= 633, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 639, 640, 641, &end # # 40 ILE HA 41 THR HN 2.90 &rst ixpk= 752, nxpk= 0, iat= 635, 652, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 40 ILE HB 41 THR HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 637, 652, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 40 ILE QG2 41 THR HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 652, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 639, 640, 641, &end # # 40 ILE HN 41 THR HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 633, 652, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 41 THR HN 41 THR QG2 5.00 &rst ixpk= 752, nxpk= 0, iat= 652, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 658, 659, 660, &end # # 41 THR HN 42 VAL HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 652, 666, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 41 THR QG2 43 LEU QD2 2.90 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.69, r4= 5.19, igr1= 658, 659, 660, igr2= 695, 696, 697, 691, 692, 693, &end # # 41 THR QG2 43 LEU QD1 2.90 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.69, r4= 5.19, igr1= 658, 659, 660, igr2= 691, 692, 693, 695, 696, 697, &end # # 41 THR QG2 43 LEU HG 5.00 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, 689, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 658, 659, 660, &end # # 41 THR HA 42 VAL HN 2.90 &rst ixpk= 752, nxpk= 0, iat= 654, 666, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 41 THR QG2 42 VAL HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 666, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 658, 659, 660, &end # # 40 ILE QG2 42 VAL HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 666, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 639, 640, 641, &end # # 42 VAL HN 42 VAL HB 3.50 &rst ixpk= 752, nxpk= 0, iat= 666, 670, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 42 VAL HN 42 VAL QG1 5.00 &rst ixpk= 752, nxpk= 0, iat= 666, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 672, 673, 674, 676, 677, 678, &end # # 42 VAL HN 42 VAL QG2 5.00 &rst ixpk= 752, nxpk= 0, iat= 666, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 676, 677, 678, 672, 673, 674, &end # # 40 ILE QG2 42 VAL QG2 2.90 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.69, r4= 5.19, igr1= 639, 640, 641, igr2= 676, 677, 678, 672, 673, 674, &end # # 41 THR QG2 43 LEU HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 682, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 658, 659, 660, &end # # 42 VAL HA 43 LEU HN 2.90 &rst ixpk= 752, nxpk= 0, iat= 668, 682, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 42 VAL HB 43 LEU HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 670, 682, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 42 VAL QG2 43 LEU HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 682, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 676, 677, 678, 672, 673, 674, &end # # 42 VAL HN 43 LEU HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 666, 682, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 43 LEU HN 43 LEU QB 3.50 &rst ixpk= 752, nxpk= 0, iat= 682, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 686, 687, &end # # 43 LEU HN 43 LEU QQD 3.50 &rst ixpk= 752, nxpk= 0, iat= 682, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 695, 696, 697, 691, 692, 693, &end # # 43 LEU HN 43 LEU HG 5.00 &rst ixpk= 752, nxpk= 0, iat= 682, 689, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 43 LEU HA 44 VAL HN 2.90 &rst ixpk= 752, nxpk= 0, iat= 684, 701, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 43 LEU QB 44 VAL HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 701, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 686, 687, &end # # 43 LEU HG 44 VAL HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 689, 701, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 43 LEU HN 44 VAL HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 682, 701, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 44 VAL HN 44 VAL HB 3.50 &rst ixpk= 752, nxpk= 0, iat= 701, 705, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 44 VAL HN 44 VAL QQG 2.90 &rst ixpk= 752, nxpk= 0, iat= 701, -1, r1= 1.30, r2= 1.80, r3= 3.91, r4= 4.41, igr2= 711, 712, 713, 707, 708, 709, &end # # 44 VAL HA 45 GLU- HN 2.90 &rst ixpk= 752, nxpk= 0, iat= 703, 717, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 44 VAL QQG 45 GLU- HN 3.50 &rst ixpk= 752, nxpk= 0, iat= -1, 717, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 711, 712, 713, 707, 708, 709, &end # # 44 VAL HN 45 GLU- HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 701, 717, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 45 GLU- HN 45 GLU- QG 5.00 &rst ixpk= 752, nxpk= 0, iat= 717, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 724, 725, &end # # 44 VAL QQG 46 TYR HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 732, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 711, 712, 713, 707, 708, 709, &end # # 45 GLU- HA 46 TYR HN 2.90 &rst ixpk= 752, nxpk= 0, iat= 719, 732, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 46 TYR HN 46 TYR HB3 3.50 &rst ixpk= 752, nxpk= 0, iat= 732, 737, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, &end # # 45 GLU- HB3 46 TYR HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 732, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 722, 721, &end # # 45 GLU- HB2 46 TYR HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 732, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 721, 722, &end # # 45 GLU- QG 46 TYR HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 732, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 724, 725, &end # # 46 TYR HN 46 TYR QD 5.00 &rst ixpk= 752, nxpk= 0, iat= 732, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 740, 749, &end # # 44 VAL QQG 46 TYR QD 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 711, 712, 713, 707, 708, 709, igr2= 740, 749, &end # # 46 TYR QD 48 ASP- HA 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 769, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 740, 749, &end # # 46 TYR QE 48 ASP- HA 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 769, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 742, 747, &end # # 46 TYR HA 47 THR HN 2.90 &rst ixpk= 752, nxpk= 0, iat= 734, 753, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 46 TYR QD 47 THR HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 753, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 740, 749, &end # # 47 THR HN 47 THR QG2 5.00 &rst ixpk= 752, nxpk= 0, iat= 753, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 759, 760, 761, &end # # 46 TYR HB2 47 THR HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 736, 753, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, &end # # 47 THR HN 49 GLU- HN 3.50 &rst ixpk= 752, nxpk= 0, iat= 753, 779, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 47 THR HB 48 ASP- HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 757, 767, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 47 THR QG2 48 ASP- HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 767, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 759, 760, 761, &end # # 47 THR HN 48 ASP- HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 753, 767, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 48 ASP- HN 49 GLU- HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 767, 779, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 48 ASP- HB3 49 GLU- HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 779, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 772, 771, &end # # 49 GLU- HN 49 GLU- HG3 5.00 &rst ixpk= 752, nxpk= 0, iat= 779, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 787, 786, &end # # 46 TYR HA 49 GLU- HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 734, 779, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 49 GLU- HA 50 LEU HN 2.90 &rst ixpk= 752, nxpk= 0, iat= 781, 794, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 49 GLU- HN 50 LEU HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 779, 794, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 49 GLU- HG3 50 LEU HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 794, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 787, 786, &end # # 50 LEU HN 50 LEU HB2 3.50 &rst ixpk= 752, nxpk= 0, iat= 794, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 798, 799, &end # # 50 LEU HN 50 LEU QD2 5.00 &rst ixpk= 752, nxpk= 0, iat= 794, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 807, 808, 809, 803, 804, 805, &end # # 50 LEU HN 50 LEU HG 5.00 &rst ixpk= 752, nxpk= 0, iat= 794, 801, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 50 LEU QD1 52 VAL QG1 5.00 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.09, r4= 9.59, igr1= 803, 804, 805, 807, 808, 809, igr2= 841, 842, 843, 845, 846, 847, &end # # 50 LEU QD2 52 VAL QG1 3.50 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 807, 808, 809, 803, 804, 805, igr2= 841, 842, 843, 845, 846, 847, &end # # 50 LEU HA 51 LYS+ HN 2.90 &rst ixpk= 752, nxpk= 0, iat= 796, 813, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 50 LEU HB3 51 LYS+ HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 813, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 799, 798, &end # # 50 LEU QQD 51 LYS+ HN 3.50 &rst ixpk= 752, nxpk= 0, iat= -1, 813, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 807, 808, 809, 803, 804, 805, &end # # 50 LEU HN 51 LYS+ HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 794, 813, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 51 LYS+ HN 51 LYS+ QB 3.50 &rst ixpk= 752, nxpk= 0, iat= 813, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 817, 818, &end # # 51 LYS+ HN 51 LYS+ QG 5.00 &rst ixpk= 752, nxpk= 0, iat= 813, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 820, 821, &end # # 51 LYS+ HN 52 VAL HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 813, 835, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 51 LYS+ HA 52 VAL HN 2.90 &rst ixpk= 752, nxpk= 0, iat= 815, 835, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 51 LYS+ QB 52 VAL HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 835, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 817, 818, &end # # 51 LYS+ QG 52 VAL HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 835, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 820, 821, &end # # 52 VAL HN 52 VAL HB 3.50 &rst ixpk= 752, nxpk= 0, iat= 835, 839, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 52 VAL HN 52 VAL QG1 5.00 &rst ixpk= 752, nxpk= 0, iat= 835, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 841, 842, 843, 845, 846, 847, &end # # 52 VAL HN 52 VAL QG2 5.00 &rst ixpk= 752, nxpk= 0, iat= 835, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 845, 846, 847, 841, 842, 843, &end # # 52 VAL HN 53 ASP- HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 835, 851, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 52 VAL QG2 54 ILE QD1 2.90 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.69, r4= 5.19, igr1= 845, 846, 847, 841, 842, 843, igr2= 876, 877, 878, &end # # 52 VAL HA 53 ASP- HN 2.90 &rst ixpk= 752, nxpk= 0, iat= 837, 851, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 52 VAL HB 53 ASP- HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 839, 851, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 52 VAL QG2 53 ASP- HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 851, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 845, 846, 847, 841, 842, 843, &end # # 53 ASP- HA 54 ILE HN 2.90 &rst ixpk= 752, nxpk= 0, iat= 853, 863, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 53 ASP- HB3 54 ILE HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 863, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 856, 855, &end # # 53 ASP- HB2 54 ILE HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 863, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 855, 856, &end # # 54 ILE HN 54 ILE HB 2.90 &rst ixpk= 752, nxpk= 0, iat= 863, 867, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 54 ILE HN 54 ILE QD1 5.00 &rst ixpk= 752, nxpk= 0, iat= 863, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 876, 877, 878, &end # # 54 ILE HN 54 ILE QG2 5.00 &rst ixpk= 752, nxpk= 0, iat= 863, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 869, 870, 871, &end # # 54 ILE HN 55 SER HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 863, 882, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 53 ASP- HN 54 ILE HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 851, 863, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 52 VAL QG2 54 ILE HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 863, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 845, 846, 847, 841, 842, 843, &end # # 54 ILE HA 55 SER HN 2.90 &rst ixpk= 752, nxpk= 0, iat= 865, 882, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 54 ILE HB 55 SER HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 867, 882, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 54 ILE QG2 55 SER HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 882, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 869, 870, 871, &end # # 55 SER HN 56 ALA HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 882, 893, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 54 ILE QG2 56 ALA HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 893, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 869, 870, 871, &end # # 55 SER HA 56 ALA HN 2.90 &rst ixpk= 752, nxpk= 0, iat= 884, 893, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 55 SER QB 56 ALA HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 893, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 886, 887, &end # # 56 ALA HN 56 ALA QB 2.90 &rst ixpk= 752, nxpk= 0, iat= 893, -1, r1= 1.30, r2= 1.80, r3= 3.48, r4= 3.98, igr2= 897, 898, 899, &end # # 56 ALA HA 57 GLU- HN 2.90 &rst ixpk= 752, nxpk= 0, iat= 895, 903, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 56 ALA QB 57 GLU- HN 3.50 &rst ixpk= 752, nxpk= 0, iat= -1, 903, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 897, 898, 899, &end # # 57 GLU- HN 57 GLU- QB 3.50 &rst ixpk= 752, nxpk= 0, iat= 903, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 907, 908, &end # # 57 GLU- HN 57 GLU- QG 5.00 &rst ixpk= 752, nxpk= 0, iat= 903, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 910, 911, &end # # 38 ILE HB 57 GLU- HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 606, 903, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 57 GLU- HA 58 LEU HN 2.90 &rst ixpk= 752, nxpk= 0, iat= 905, 918, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 57 GLU- QG 58 LEU HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 918, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 910, 911, &end # # 58 LEU HN 58 LEU QB 3.50 &rst ixpk= 752, nxpk= 0, iat= 918, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 922, 923, &end # # 58 LEU HN 58 LEU QQD 3.50 &rst ixpk= 752, nxpk= 0, iat= 918, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 931, 932, 933, 927, 928, 929, &end # # 58 LEU HN 58 LEU HG 5.00 &rst ixpk= 752, nxpk= 0, iat= 918, 925, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 58 LEU HA 59 TYR HN 2.90 &rst ixpk= 752, nxpk= 0, iat= 920, 937, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 58 LEU QB 59 TYR HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 937, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 922, 923, &end # # 58 LEU HN 59 TYR HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 918, 937, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 58 LEU QQD 59 TYR HN 3.50 &rst ixpk= 752, nxpk= 0, iat= -1, 937, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 931, 932, 933, 927, 928, 929, &end # # 59 TYR HN 59 TYR QD 5.00 &rst ixpk= 752, nxpk= 0, iat= 937, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 945, 954, &end # # 59 TYR HB3 60 LEU HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 942, 958, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, &end # # 59 TYR HB2 60 LEU HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 941, 958, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, &end # # 59 TYR QD 60 LEU HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 958, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 945, 954, &end # # 59 TYR HN 60 LEU HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 937, 958, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 59 TYR HA 60 LEU HN 2.90 &rst ixpk= 752, nxpk= 0, iat= 939, 958, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 60 LEU HN 60 LEU HB2 3.50 &rst ixpk= 752, nxpk= 0, iat= 958, 962, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, &end # # 60 LEU HN 60 LEU QQD 5.00 &rst ixpk= 752, nxpk= 0, iat= 958, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 971, 972, 973, 967, 968, 969, &end # # 60 LEU HN 60 LEU HG 5.00 &rst ixpk= 752, nxpk= 0, iat= 958, 965, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 60 LEU HN 61 ASP- HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 958, 977, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 60 LEU HA 61 ASP- HN 2.90 &rst ixpk= 752, nxpk= 0, iat= 960, 977, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 60 LEU HB2 61 ASP- HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 962, 977, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, &end # # 60 LEU HB3 61 ASP- HN 3.50 &rst ixpk= 752, nxpk= 0, iat= 963, 977, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, &end # # 60 LEU QQD 61 ASP- HN 2.90 &rst ixpk= 752, nxpk= 0, iat= -1, 977, r1= 1.30, r2= 1.80, r3= 3.91, r4= 4.41, igr1= 971, 972, 973, 967, 968, 969, &end # # 60 LEU HG 61 ASP- HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 965, 977, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 61 ASP- HN 61 ASP- HB3 2.90 &rst ixpk= 752, nxpk= 0, iat= 977, -1, r1= 1.30, r2= 1.80, r3= 3.26, r4= 3.76, igr2= 982, 981, &end # # 61 ASP- HN 61 ASP- HB2 2.90 &rst ixpk= 752, nxpk= 0, iat= 977, -1, r1= 1.30, r2= 1.80, r3= 3.26, r4= 3.76, igr2= 981, 982, &end # # 61 ASP- HA 62 GLU- HN 2.90 &rst ixpk= 752, nxpk= 0, iat= 979, 989, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 61 ASP- HB3 62 GLU- HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 989, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 982, 981, &end # # 62 GLU- HN 62 GLU- HB3 2.90 &rst ixpk= 752, nxpk= 0, iat= 989, -1, r1= 1.30, r2= 1.80, r3= 3.26, r4= 3.76, igr2= 994, 993, &end # # 62 GLU- HN 62 GLU- HG3 3.50 &rst ixpk= 752, nxpk= 0, iat= 989, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 997, 996, &end # # 62 GLU- HN 63 LEU HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 989,1004, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 62 GLU- HB3 63 LEU HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1,1004, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 994, 993, &end # # 62 GLU- HG3 63 LEU HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1,1004, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 997, 996, &end # # 63 LEU HN 63 LEU QB 2.90 &rst ixpk= 752, nxpk= 0, iat=1004, -1, r1= 1.30, r2= 1.80, r3= 3.26, r4= 3.76, igr2=1008,1009, &end # # 63 LEU HN 63 LEU QQD 5.00 &rst ixpk= 752, nxpk= 0, iat=1004, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1017,1018,1019,1013,1014,1015, &end # # 63 LEU HN 64 SER HN 2.90 &rst ixpk= 752, nxpk= 0, iat=1004,1023, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 63 LEU QB 64 SER HN 3.50 &rst ixpk= 752, nxpk= 0, iat= -1,1023, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1008,1009, &end # # 63 LEU QQD 64 SER HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1,1023, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1017,1018,1019,1013,1014,1015, &end # # 64 SER HN 64 SER QB 2.90 &rst ixpk= 752, nxpk= 0, iat=1023, -1, r1= 1.30, r2= 1.80, r3= 3.26, r4= 3.76, igr2=1027,1028, &end # # 64 SER HA 65 ASP- HN 2.90 &rst ixpk= 752, nxpk= 0, iat=1025,1034, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 65 ASP- HN 66 ALA HN 3.50 &rst ixpk= 752, nxpk= 0, iat=1034,1046, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 64 SER HN 65 ASP- HN 5.00 &rst ixpk= 752, nxpk= 0, iat=1023,1034, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 64 SER QB 65 ASP- HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1,1034, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1027,1028, &end # # 65 ASP- QB 66 ALA HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1,1046, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1038,1039, &end # # 66 ALA HN 66 ALA HA 2.90 &rst ixpk= 752, nxpk= 0, iat=1046,1048, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 66 ALA HN 66 ALA QB 2.90 &rst ixpk= 752, nxpk= 0, iat=1046, -1, r1= 1.30, r2= 1.80, r3= 3.48, r4= 3.98, igr2=1050,1051,1052, &end # # 64 SER QB 66 ALA HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1,1046, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1027,1028, &end # # 66 ALA HA 67 ASP- HN 2.90 &rst ixpk= 752, nxpk= 0, iat=1048,1056, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 66 ALA QB 67 ASP- HN 3.50 &rst ixpk= 752, nxpk= 0, iat= -1,1056, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1050,1051,1052, &end # # 67 ASP- HN 67 ASP- HB2 3.50 &rst ixpk= 752, nxpk= 0, iat=1056,1060, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, &end # # 67 ASP- HN 67 ASP- HB3 3.50 &rst ixpk= 752, nxpk= 0, iat=1056,1061, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, &end # # 67 ASP- HA 70 ILE QD1 5.00 &rst ixpk= 752, nxpk= 0, iat=1058, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2=1102,1103,1104, &end # # 67 ASP- HA 68 PRO HD2 3.50 &rst ixpk= 752, nxpk= 0, iat=1058, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1069,1070, &end # # 67 ASP- HA 69 GLY HN 5.00 &rst ixpk= 752, nxpk= 0, iat=1058,1082, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 68 PRO HA 69 GLY HN 3.50 &rst ixpk= 752, nxpk= 0, iat=1078,1082, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 69 GLY HN 69 GLY HA1 2.90 &rst ixpk= 752, nxpk= 0, iat=1082, -1, r1= 1.30, r2= 1.80, r3= 3.26, r4= 3.76, igr2=1084,1085, &end # # 69 GLY HN 69 GLY HA2 2.90 &rst ixpk= 752, nxpk= 0, iat=1082, -1, r1= 1.30, r2= 1.80, r3= 3.26, r4= 3.76, igr2=1084,1085, &end # # 68 PRO HA 70 ILE HN 5.00 &rst ixpk= 752, nxpk= 0, iat=1078,1089, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 69 GLY HN 70 ILE HN 3.50 &rst ixpk= 752, nxpk= 0, iat=1082,1089, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 70 ILE HN 70 ILE HB 2.90 &rst ixpk= 752, nxpk= 0, iat=1089,1093, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 70 ILE HN 70 ILE HG13 5.00 &rst ixpk= 752, nxpk= 0, iat=1089, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1100,1099, &end # # 70 ILE HN 70 ILE HG12 5.00 &rst ixpk= 752, nxpk= 0, iat=1089, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1099,1100, &end # # 70 ILE HN 70 ILE QG2 3.50 &rst ixpk= 752, nxpk= 0, iat=1089, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2=1095,1096,1097, &end # # 70 ILE HA 73 GLU- HB2 3.50 &rst ixpk= 752, nxpk= 0, iat=1091, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1140,1141, &end # # 70 ILE HG13 71 VAL HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1,1108, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1100,1099, &end # # 70 ILE HG12 71 VAL HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1,1108, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1099,1100, &end # # 70 ILE HN 71 VAL HN 3.50 &rst ixpk= 752, nxpk= 0, iat=1089,1108, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 71 VAL HN 71 VAL HA 2.90 &rst ixpk= 752, nxpk= 0, iat=1108,1110, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 71 VAL HN 71 VAL HB 2.90 &rst ixpk= 752, nxpk= 0, iat=1108,1112, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 71 VAL HN 71 VAL QQG 3.50 &rst ixpk= 752, nxpk= 0, iat=1108, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2=1118,1119,1120,1114,1115,1116, &end # # 69 GLY HA2 71 VAL HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1,1108, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1084,1085, &end # # 71 VAL HN 72 ASP- HN 2.90 &rst ixpk= 752, nxpk= 0, iat=1108,1124, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 71 VAL HA 74 ALA QB 3.50 &rst ixpk= 752, nxpk= 0, iat=1110, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2=1155,1156,1157, &end # # 69 GLY HA2 72 ASP- HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1,1124, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1084,1085, &end # # 70 ILE HA 72 ASP- HN 5.00 &rst ixpk= 752, nxpk= 0, iat=1091,1124, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 71 VAL HB 72 ASP- HN 5.00 &rst ixpk= 752, nxpk= 0, iat=1112,1124, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 71 VAL QQG 72 ASP- HN 2.90 &rst ixpk= 752, nxpk= 0, iat= -1,1124, r1= 1.30, r2= 1.80, r3= 3.91, r4= 4.41, igr1=1118,1119,1120,1114,1115,1116, &end # # 72 ASP- HN 72 ASP- HA 2.90 &rst ixpk= 752, nxpk= 0, iat=1124,1126, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 72 ASP- HN 72 ASP- HB3 2.90 &rst ixpk= 752, nxpk= 0, iat=1124, -1, r1= 1.30, r2= 1.80, r3= 3.26, r4= 3.76, igr2=1129,1128, &end # # 72 ASP- HN 74 ALA HN 5.00 &rst ixpk= 752, nxpk= 0, iat=1124,1151, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 70 ILE HN 72 ASP- HN 5.00 &rst ixpk= 752, nxpk= 0, iat=1089,1124, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 72 ASP- HA 75 VAL HB 3.50 &rst ixpk= 752, nxpk= 0, iat=1126,1165, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 70 ILE HA 73 GLU- HN 5.00 &rst ixpk= 752, nxpk= 0, iat=1091,1136, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 72 ASP- QB 73 GLU- HN 3.50 &rst ixpk= 752, nxpk= 0, iat= -1,1136, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1128,1129, &end # # 73 GLU- HN 73 GLU- QB 3.50 &rst ixpk= 752, nxpk= 0, iat=1136, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1140,1141, &end # # 73 GLU- HN 73 GLU- HG3 3.50 &rst ixpk= 752, nxpk= 0, iat=1136, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1144,1143, &end # # 73 GLU- HN 74 ALA HN 2.90 &rst ixpk= 752, nxpk= 0, iat=1136,1151, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 73 GLU- HN 75 VAL QQG 5.50 &rst ixpk= 752, nxpk= 0, iat=1136, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2=1171,1172,1173,1167,1168,1169, &end # # 71 VAL HA 74 ALA HN 5.00 &rst ixpk= 752, nxpk= 0, iat=1110,1151, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 71 VAL HB 74 ALA HN 5.00 &rst ixpk= 752, nxpk= 0, iat=1112,1151, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 72 ASP- QB 74 ALA HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1,1151, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1128,1129, &end # # 73 GLU- QB 74 ALA HN 3.50 &rst ixpk= 752, nxpk= 0, iat= -1,1151, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1140,1141, &end # # 74 ALA HN 74 ALA QB 3.50 &rst ixpk= 752, nxpk= 0, iat=1151, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2=1155,1156,1157, &end # # 74 ALA HN 76 ASP- HN 5.00 &rst ixpk= 752, nxpk= 0, iat=1151,1177, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 74 ALA HA 77 ALA QB 2.90 &rst ixpk= 752, nxpk= 0, iat=1153, -1, r1= 1.30, r2= 1.80, r3= 3.48, r4= 3.98, igr2=1193,1194,1195, &end # # 71 VAL HA 75 VAL HN 5.00 &rst ixpk= 752, nxpk= 0, iat=1110,1161, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 72 ASP- HA 75 VAL HN 5.00 &rst ixpk= 752, nxpk= 0, iat=1126,1161, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 73 GLU- HN 75 VAL HN 5.00 &rst ixpk= 752, nxpk= 0, iat=1136,1161, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 74 ALA QB 75 VAL HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1,1161, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1155,1156,1157, &end # # 75 VAL HN 75 VAL HB 2.90 &rst ixpk= 752, nxpk= 0, iat=1161,1165, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 75 VAL HN 75 VAL QQG 2.90 &rst ixpk= 752, nxpk= 0, iat=1161, -1, r1= 1.30, r2= 1.80, r3= 3.91, r4= 4.41, igr2=1171,1172,1173,1167,1168,1169, &end # # 75 VAL HN 78 ALA QB 5.00 &rst ixpk= 752, nxpk= 0, iat=1161, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2=1203,1204,1205, &end # # 75 VAL HA 78 ALA QB 3.50 &rst ixpk= 752, nxpk= 0, iat=1163, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2=1203,1204,1205, &end # # 75 VAL QG1 79 TYR QE 2.90 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.39, r4= 4.89, igr1=1167,1168,1169,1171,1172,1173, igr2=1219,1224, &end # # 72 ASP- HA 76 ASP- HN 5.00 &rst ixpk= 752, nxpk= 0, iat=1126,1177, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 73 GLU- HA 76 ASP- HN 5.00 &rst ixpk= 752, nxpk= 0, iat=1138,1177, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 73 GLU- HN 76 ASP- HN 5.00 1.00E-01 &rst ixpk= 752, nxpk= 0, iat=1136,1177, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 74 ALA QB 76 ASP- HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1,1177, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1155,1156,1157, &end # # 75 VAL HB 76 ASP- HN 3.50 &rst ixpk= 752, nxpk= 0, iat=1165,1177, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 75 VAL QQG 76 ASP- HN 3.50 &rst ixpk= 752, nxpk= 0, iat= -1,1177, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1171,1172,1173,1167,1168,1169, &end # # 75 VAL HN 76 ASP- HN 2.90 &rst ixpk= 752, nxpk= 0, iat=1161,1177, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 76 ASP- HN 76 ASP- HA 2.90 &rst ixpk= 752, nxpk= 0, iat=1177,1179, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 76 ASP- HN 76 ASP- HB3 2.90 &rst ixpk= 752, nxpk= 0, iat=1177, -1, r1= 1.30, r2= 1.80, r3= 3.26, r4= 3.76, igr2=1182,1181, &end # # 76 ASP- HN 76 ASP- HB2 3.50 &rst ixpk= 752, nxpk= 0, iat=1177, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1181,1182, &end # # 76 ASP- HN 79 TYR QD 3.50 &rst ixpk= 752, nxpk= 0, iat=1177, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1217,1226, &end # # 76 ASP- HA 79 TYR QD 3.50 &rst ixpk= 752, nxpk= 0, iat=1179, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1217,1226, &end # # 76 ASP- HA 79 TYR QE 5.50 &rst ixpk= 752, nxpk= 0, iat=1179, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1219,1224, &end # # 76 ASP- HA 79 TYR HB2 3.50 &rst ixpk= 752, nxpk= 0, iat=1179, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1213,1214, &end # # 76 ASP- HA 79 TYR HB3 3.50 &rst ixpk= 752, nxpk= 0, iat=1179, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1214,1213, &end # # 76 ASP- HB3 77 ALA HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1,1189, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1182,1181, &end # # 73 GLU- QB 77 ALA HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1,1189, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1140,1141, &end # # 76 ASP- HB2 77 ALA HN 3.50 &rst ixpk= 752, nxpk= 0, iat= -1,1189, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1181,1182, &end # # 76 ASP- HN 77 ALA HN 3.50 &rst ixpk= 752, nxpk= 0, iat=1177,1189, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 77 ALA HN 77 ALA HA 2.90 &rst ixpk= 752, nxpk= 0, iat=1189,1191, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 77 ALA HN 77 ALA QB 2.90 &rst ixpk= 752, nxpk= 0, iat=1189, -1, r1= 1.30, r2= 1.80, r3= 3.48, r4= 3.98, igr2=1193,1194,1195, &end # # 77 ALA HN 79 TYR QD 5.00 1.00E-01 &rst ixpk= 752, nxpk= 0, iat=1189, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1217,1226, &end # # 74 ALA QB 77 ALA HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1,1189, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1155,1156,1157, &end # # 77 ALA HA 80 ARG+ QB 3.50 &rst ixpk= 752, nxpk= 0, iat=1191, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1234,1235, &end # # 75 VAL HA 78 ALA HN 5.00 &rst ixpk= 752, nxpk= 0, iat=1163,1199, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 76 ASP- HA 78 ALA HN 5.00 &rst ixpk= 752, nxpk= 0, iat=1179,1199, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 78 ALA HN 78 ALA QB 2.90 &rst ixpk= 752, nxpk= 0, iat=1199, -1, r1= 1.30, r2= 1.80, r3= 3.48, r4= 3.98, igr2=1203,1204,1205, &end # # 76 ASP- HA 79 TYR HN 5.00 &rst ixpk= 752, nxpk= 0, iat=1179,1209, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 75 VAL HA 79 TYR HN 5.00 &rst ixpk= 752, nxpk= 0, iat=1163,1209, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 75 VAL QQG 79 TYR HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1,1209, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1171,1172,1173,1167,1168,1169, &end # # 78 ALA QB 79 TYR HN 3.50 &rst ixpk= 752, nxpk= 0, iat= -1,1209, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1203,1204,1205, &end # # 78 ALA HN 79 TYR HN 2.90 &rst ixpk= 752, nxpk= 0, iat=1199,1209, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 79 TYR HN 79 TYR HB3 3.50 &rst ixpk= 752, nxpk= 0, iat=1209, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1214,1213, &end # # 79 TYR HN 79 TYR HB2 3.50 &rst ixpk= 752, nxpk= 0, iat=1209, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1213,1214, &end # # 79 TYR HN 79 TYR QD 5.00 &rst ixpk= 752, nxpk= 0, iat=1209, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1217,1226, &end # # 79 TYR HN 81 SER HN 5.00 &rst ixpk= 752, nxpk= 0, iat=1209,1254, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 77 ALA HA 80 ARG+ HN 5.00 &rst ixpk= 752, nxpk= 0, iat=1191,1230, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 76 ASP- HA 80 ARG+ HN 5.00 &rst ixpk= 752, nxpk= 0, iat=1179,1230, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 77 ALA QB 80 ARG+ HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1,1230, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1=1193,1194,1195, &end # # 79 TYR HB3 80 ARG+ HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1,1230, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1214,1213, &end # # 80 ARG+ HN 80 ARG+ HA 2.90 &rst ixpk= 752, nxpk= 0, iat=1230,1232, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 80 ARG+ HN 80 ARG+ QB 2.90 &rst ixpk= 752, nxpk= 0, iat=1230, -1, r1= 1.30, r2= 1.80, r3= 3.26, r4= 3.76, igr2=1234,1235, &end # # 80 ARG+ HN 80 ARG+ HD2 5.00 &rst ixpk= 752, nxpk= 0, iat=1230, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1240,1241, &end # # 80 ARG+ HN 80 ARG+ HG3 3.50 &rst ixpk= 752, nxpk= 0, iat=1230, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1238,1237, &end # # 80 ARG+ HN 80 ARG+ HG2 5.00 &rst ixpk= 752, nxpk= 0, iat=1230, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1237,1238, &end # # 80 ARG+ HN 81 SER HN 3.50 &rst ixpk= 752, nxpk= 0, iat=1230,1254, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 81 SER HN 81 SER QB 2.90 &rst ixpk= 752, nxpk= 0, iat=1254, -1, r1= 1.30, r2= 1.80, r3= 3.26, r4= 3.76, igr2=1258,1259, &end # # 81 SER HN 82 LEU HN 3.50 &rst ixpk= 752, nxpk= 0, iat=1254,1265, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 81 SER HN 83 GLU- HN 5.00 &rst ixpk= 752, nxpk= 0, iat=1254,1284, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 80 ARG+ HN 82 LEU HN 5.00 &rst ixpk= 752, nxpk= 0, iat=1230,1265, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 82 LEU HN 82 LEU HA 2.90 &rst ixpk= 752, nxpk= 0, iat=1265,1267, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 82 LEU HN 82 LEU HB3 2.90 &rst ixpk= 752, nxpk= 0, iat=1265, -1, r1= 1.30, r2= 1.80, r3= 3.26, r4= 3.76, igr2=1270,1269, &end # # 82 LEU HN 82 LEU HB2 2.90 &rst ixpk= 752, nxpk= 0, iat=1265, -1, r1= 1.30, r2= 1.80, r3= 3.26, r4= 3.76, igr2=1269,1270, &end # # 82 LEU HN 82 LEU QQD 5.00 &rst ixpk= 752, nxpk= 0, iat=1265, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1278,1279,1280,1274,1275,1276, &end # # 78 ALA HA 82 LEU HN 5.00 &rst ixpk= 752, nxpk= 0, iat=1201,1265, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 82 LEU HA 85 PHE QB 3.50 &rst ixpk= 752, nxpk= 0, iat=1267, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1314,1315, &end # # 82 LEU HN 85 PHE QB 5.50 &rst ixpk= 752, nxpk= 0, iat=1265, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1314,1315, &end # # 82 LEU QD2 85 PHE QD 3.50 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1=1278,1279,1280,1274,1275,1276, igr2=1318,1326, &end # # 81 SER HA 83 GLU- HN 5.00 &rst ixpk= 752, nxpk= 0, iat=1256,1284, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 82 LEU HB2 83 GLU- HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1,1284, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1269,1270, &end # # 82 LEU HN 83 GLU- HN 3.50 &rst ixpk= 752, nxpk= 0, iat=1265,1284, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 83 GLU- HN 83 GLU- HA 2.90 &rst ixpk= 752, nxpk= 0, iat=1284,1286, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 83 GLU- HN 83 GLU- QB 2.90 &rst ixpk= 752, nxpk= 0, iat=1284, -1, r1= 1.30, r2= 1.80, r3= 3.26, r4= 3.76, igr2=1288,1289, &end # # 83 GLU- HN 83 GLU- QG 5.00 &rst ixpk= 752, nxpk= 0, iat=1284, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1291,1292, &end # # 82 LEU HA 84 SER HN 5.00 &rst ixpk= 752, nxpk= 0, iat=1267,1299, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 83 GLU- QB 84 SER HN 3.50 &rst ixpk= 752, nxpk= 0, iat= -1,1299, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1288,1289, &end # # 84 SER HN 85 PHE HN 2.90 &rst ixpk= 752, nxpk= 0, iat=1299,1310, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 82 LEU HA 85 PHE HN 5.00 &rst ixpk= 752, nxpk= 0, iat=1267,1310, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 82 LEU QQD 85 PHE HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1,1310, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1278,1279,1280,1274,1275,1276, &end # # 85 PHE HN 85 PHE HA 2.90 &rst ixpk= 752, nxpk= 0, iat=1310,1312, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 85 PHE HN 85 PHE HB3 2.90 &rst ixpk= 752, nxpk= 0, iat=1310, -1, r1= 1.30, r2= 1.80, r3= 3.26, r4= 3.76, igr2=1315,1314, &end # # 85 PHE HN 85 PHE QD 5.00 &rst ixpk= 752, nxpk= 0, iat=1310, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1318,1326, &end # # 85 PHE HN 86 LEU HN 3.50 &rst ixpk= 752, nxpk= 0, iat=1310,1330, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 85 PHE QD 89 PHE QD 5.50 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1318,1326, igr2=1376,1384, &end # # 82 LEU HA 86 LEU HN 5.00 &rst ixpk= 752, nxpk= 0, iat=1267,1330, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 85 PHE HB3 86 LEU HN 3.50 &rst ixpk= 752, nxpk= 0, iat= -1,1330, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1315,1314, &end # # 85 PHE QD 86 LEU HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1,1330, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1318,1326, &end # # 85 PHE QD 86 LEU QD2 3.50 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1=1318,1326, igr2=1343,1344,1345,1339,1340,1341, &end # # 85 PHE QE 86 LEU QD2 3.50 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1=1320,1324, igr2=1343,1344,1345,1339,1340,1341, &end # # 86 LEU HN 86 LEU HB3 2.90 &rst ixpk= 752, nxpk= 0, iat=1330, -1, r1= 1.30, r2= 1.80, r3= 3.26, r4= 3.76, igr2=1335,1334, &end # # 86 LEU HN 86 LEU HB2 3.50 &rst ixpk= 752, nxpk= 0, iat=1330, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1334,1335, &end # # 86 LEU HN 86 LEU QD1 5.00 &rst ixpk= 752, nxpk= 0, iat=1330, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1339,1340,1341,1343,1344,1345, &end # # 86 LEU HN 86 LEU QD2 5.00 &rst ixpk= 752, nxpk= 0, iat=1330, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2=1343,1344,1345,1339,1340,1341, &end # # 82 LEU QD2 86 LEU QD2 2.90 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.27, r4= 5.77, igr1=1278,1279,1280,1274,1275,1276, igr2=1343,1344,1345,1339,1340,1341, &end # # 82 LEU QQD 86 LEU HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1,1330, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1278,1279,1280,1274,1275,1276, &end # # 86 LEU HN 89 PHE QD 5.00 &rst ixpk= 752, nxpk= 0, iat=1330, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1376,1384, &end # # 86 LEU HA 89 PHE HB3 5.50 &rst ixpk= 752, nxpk= 0, iat=1332, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1372,1373, &end # # 86 LEU HA 89 PHE HB2 5.50 &rst ixpk= 752, nxpk= 0, iat=1332, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1372,1373, &end # # 86 LEU HB3 87 ASP- HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1,1349, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1335,1334, &end # # 86 LEU HN 87 ASP- HN 3.50 &rst ixpk= 752, nxpk= 0, iat=1330,1349, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 87 ASP- HN 87 ASP- HA 2.90 &rst ixpk= 752, nxpk= 0, iat=1349,1351, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 87 ASP- HN 87 ASP- HB3 2.90 &rst ixpk= 752, nxpk= 0, iat=1349, -1, r1= 1.30, r2= 1.80, r3= 3.26, r4= 3.76, igr2=1354,1353, &end # # 87 ASP- HN 87 ASP- HB2 3.50 &rst ixpk= 752, nxpk= 0, iat=1349, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1353,1354, &end # # 87 ASP- HN 89 PHE HN 5.00 &rst ixpk= 752, nxpk= 0, iat=1349,1368, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 85 PHE HA 88 GLY HN 5.00 &rst ixpk= 752, nxpk= 0, iat=1312,1361, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 85 PHE QD 88 GLY HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1,1361, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1318,1326, &end # # 86 LEU QD1 88 GLY HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1,1361, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1339,1340,1341,1343,1344,1345, &end # # 87 ASP- HB3 88 GLY HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1,1361, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1354,1353, &end # # 87 ASP- HB2 88 GLY HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1,1361, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1353,1354, &end # # 88 GLY HN 88 GLY HA2 2.90 &rst ixpk= 752, nxpk= 0, iat=1361, -1, r1= 1.30, r2= 1.80, r3= 3.26, r4= 3.76, igr2=1363,1364, &end # # 88 GLY HN 89 PHE HN 3.50 &rst ixpk= 752, nxpk= 0, iat=1361,1368, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 88 GLY HN 89 PHE QD 5.00 &rst ixpk= 752, nxpk= 0, iat=1361, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1376,1384, &end # # 86 LEU HA 89 PHE HN 5.00 &rst ixpk= 752, nxpk= 0, iat=1332,1368, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 86 LEU HA 89 PHE QD 5.00 &rst ixpk= 752, nxpk= 0, iat=1332, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1376,1384, &end # # 86 LEU QD2 89 PHE QD 3.50 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1=1343,1344,1345,1339,1340,1341, igr2=1376,1384, &end # # 89 PHE HN 89 PHE QD 5.00 &rst ixpk= 752, nxpk= 0, iat=1368, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1376,1384, &end # # 89 PHE HN 90 ARG+ HN 2.90 &rst ixpk= 752, nxpk= 0, iat=1368,1388, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 88 GLY HN 90 ARG+ HN 5.00 &rst ixpk= 752, nxpk= 0, iat=1361,1388, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 88 GLY HA1 90 ARG+ HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1,1388, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1363,1364, &end # # 88 GLY HA2 90 ARG+ HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1,1388, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1363,1364, &end # # 89 PHE HB3 90 ARG+ HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1,1388, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1373,1372, &end # # 89 PHE HB2 90 ARG+ HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1,1388, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1372,1373, &end # # 89 PHE QD 90 ARG+ HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1,1388, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1376,1384, &end # # 90 ARG+ HN 90 ARG+ QB 2.90 &rst ixpk= 752, nxpk= 0, iat=1388, -1, r1= 1.30, r2= 1.80, r3= 3.26, r4= 3.76, igr2=1392,1393, &end # # 90 ARG+ HN 90 ARG+ HG2 5.00 &rst ixpk= 752, nxpk= 0, iat=1388, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1395,1396, &end # # 90 ARG+ HN 91 GLU- HN 2.90 &rst ixpk= 752, nxpk= 0, iat=1388,1412, r1= 1.30, r2= 1.80, r3= 2.90, r4= 3.40, &end # # 86 LEU HA 90 ARG+ HN 5.00 &rst ixpk= 752, nxpk= 0, iat=1332,1388, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 91 GLU- HN 91 GLU- HB3 3.50 &rst ixpk= 752, nxpk= 0, iat=1412, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1417,1416, &end # # 91 GLU- HN 91 GLU- HG3 5.00 &rst ixpk= 752, nxpk= 0, iat=1412, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1420,1419, &end # # 88 GLY HA2 91 GLU- HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1,1412, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1363,1364, &end # # 89 PHE HB3 91 GLU- HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1,1412, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1=1373,1372, &end # # 6 LEU QD2 46 TYR QD 5.00 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 110, 111, 112, 106, 107, 108, igr2= 740, 749, &end # # 6 LEU QD2 46 TYR QE 5.00 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 110, 111, 112, 106, 107, 108, igr2= 742, 747, &end # # 6 LEU QD1 50 LEU QD1 5.00 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.09, r4= 9.59, igr1= 106, 107, 108, 110, 111, 112, igr2= 803, 804, 805, 807, 808, 809, &end # # 6 LEU QD2 50 LEU QD1 3.50 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 110, 111, 112, 106, 107, 108, igr2= 803, 804, 805, 807, 808, 809, &end # # 6 LEU QD2 50 LEU QD2 3.50 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 110, 111, 112, 106, 107, 108, igr2= 807, 808, 809, 803, 804, 805, &end # # 3 LEU QD2 86 LEU QD2 3.50 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 45, 46, 47, 41, 42, 43, igr2=1343,1344,1345,1339,1340,1341, &end # # 3 LEU QD1 86 LEU QD2 3.50 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 41, 42, 43, 45, 46, 47, igr2=1343,1344,1345,1339,1340,1341, &end # # 6 LEU QD1 89 PHE QD 5.50 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 106, 107, 108, 110, 111, 112, igr2=1376,1384, &end # # 3 LEU QD1 14 ILE QD1 5.50 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40, igr1= 41, 42, 43, 45, 46, 47, igr2= 223, 224, 225, &end # # 6 LEU QD2 14 ILE QD1 3.50 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 110, 111, 112, 106, 107, 108, igr2= 223, 224, 225, &end # # 35 ILE QG2 38 ILE QD1 5.00 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 561, 562, 563, igr2= 615, 616, 617, &end # # 35 ILE HA 60 LEU HA 5.00 &rst ixpk= 752, nxpk= 0, iat= 557, 960, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 35 ILE HA 60 LEU QQD 5.00 &rst ixpk= 752, nxpk= 0, iat= 557, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 971, 972, 973, 967, 968, 969, &end # # 35 ILE QD1 60 LEU HA 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 960, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 568, 569, 570, &end # # 35 ILE QG2 59 TYR HN 5.50 &rst ixpk= 752, nxpk= 0, iat= -1, 937, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 561, 562, 563, &end # # 30 VAL QQG 35 ILE QG1 2.90 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.39, r4= 4.89, igr1= 491, 492, 493, 487, 488, 489, igr2= 565, 566, &end # # 32 ALA HA 35 ILE QD1 5.00 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= 510, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 568, 569, 570, &end # # 27 LEU QD2 35 ILE QD1 5.50 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40, igr1= 429, 430, 431, 425, 426, 427, igr2= 568, 569, 570, &end # # 27 LEU QD2 32 ALA QB 2.90 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.69, r4= 5.19, igr1= 429, 430, 431, 425, 426, 427, igr2= 512, 513, 514, &end # # 60 LEU QD2 66 ALA QB 2.90 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.69, r4= 5.19, igr1= 971, 972, 973, 967, 968, 969, igr2=1050,1051,1052, &end # # 60 LEU QD1 66 ALA QB 2.90 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.69, r4= 5.19, igr1= 967, 968, 969, 971, 972, 973, igr2=1050,1051,1052, &end # # 66 ALA QB 70 ILE QD1 2.90 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.18, r4= 4.68, igr1=1050,1051,1052, igr2=1102,1103,1104, &end # # 60 LEU HA 64 SER QB 5.50 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= 960, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1027,1028, &end # # 61 ASP- HB2 64 SER HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1,1023, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 981, 982, &end # # 61 ASP- HB3 64 SER HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1,1023, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 982, 981, &end # # 60 LEU HB2 64 SER HN 5.50 &rst ixpk= 752, nxpk= 0, iat= 962,1023, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, &end # # 61 ASP- HN 64 SER QB 3.50 &rst ixpk= 752, nxpk= 0, iat= 977, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1027,1028, &end # # 67 ASP- HN 70 ILE QD1 5.00 &rst ixpk= 752, nxpk= 0, iat=1056, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2=1102,1103,1104, &end # # 37 ASP- HN 60 LEU HA 5.00 &rst ixpk= 752, nxpk= 0, iat= 590, 960, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 36 VAL HN 60 LEU HA 5.00 &rst ixpk= 752, nxpk= 0, iat= 574, 960, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 37 ASP- HN 59 TYR QD 5.00 &rst ixpk= 752, nxpk= 0, iat= 590, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 945, 954, &end # # 37 ASP- HN 59 TYR HB3 5.00 &rst ixpk= 752, nxpk= 0, iat= 590, 942, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, &end # # 37 ASP- HN 59 TYR HB2 5.00 &rst ixpk= 752, nxpk= 0, iat= 590, 941, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, &end # # 39 ASP- HN 59 TYR QD 5.00 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= 621, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 945, 954, &end # # 39 ASP- HA 59 TYR QE 5.50 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= 623, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 947, 952, &end # # 39 ASP- HB3 59 TYR QE 5.00 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= 626, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr2= 947, 952, &end # # 37 ASP- HB2 59 TYR QE 5.00 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 594, 595, igr2= 947, 952, &end # # 37 ASP- HB2 59 TYR QD 5.00 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 594, 595, igr2= 945, 954, &end # # 37 ASP- HB3 59 TYR QD 5.00 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 595, 594, igr2= 945, 954, &end # # 39 ASP- HB3 59 TYR QD 5.50 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= 626, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr2= 945, 954, &end # # 57 GLU- QG 59 TYR QD 5.00 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 910, 911, igr2= 945, 954, &end # # 57 GLU- QG 59 TYR QE 5.00 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 910, 911, igr2= 947, 952, &end # # 57 GLU- QB 59 TYR QD 5.00 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 907, 908, igr2= 945, 954, &end # # 57 GLU- QB 59 TYR QE 5.00 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 907, 908, igr2= 947, 952, &end # # 41 THR HN 56 ALA HA 5.00 &rst ixpk= 752, nxpk= 0, iat= 652, 895, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 41 THR HN 56 ALA QB 5.00 &rst ixpk= 752, nxpk= 0, iat= 652, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 897, 898, 899, &end # # 41 THR HN 55 SER QB 5.00 &rst ixpk= 752, nxpk= 0, iat= 652, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 886, 887, &end # # 43 LEU HN 53 ASP- HB3 5.00 &rst ixpk= 752, nxpk= 0, iat= 682, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 856, 855, &end # # 45 GLU- HN 51 LYS+ HB2 5.50 &rst ixpk= 752, nxpk= 0, iat= 717, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 817, 818, &end # # 47 THR HN 51 LYS+ HN 5.50 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= 753, 813, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 42 VAL HA 55 SER HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 668, 882, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 42 VAL HA 53 ASP- HN 5.50 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= 668, 851, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 43 LEU QB 53 ASP- HN 5.50 &rst ixpk= 752, nxpk= 0, iat= -1, 851, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 686, 687, &end # # 41 THR HN 55 SER HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 652, 882, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 41 THR HB 55 SER HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 656, 882, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 42 VAL QG2 55 SER HN 5.00 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, 882, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 676, 677, 678, 672, 673, 674, &end # # 41 THR HN 57 GLU- HN 5.50 &rst ixpk= 752, nxpk= 0, iat= 652, 903, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 40 ILE QG2 57 GLU- HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 903, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 639, 640, 641, &end # # 45 GLU- HN 51 LYS+ HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 717, 813, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 38 ILE QG2 58 LEU HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 918, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 608, 609, 610, &end # # 37 ASP- HN 59 TYR HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 590, 937, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 46 TYR HA 51 LYS+ HN 5.00 &rst ixpk= 752, nxpk= 0, iat= 734, 813, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 40 ILE HA 56 ALA HA 5.00 &rst ixpk= 752, nxpk= 0, iat= 635, 895, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 39 ASP- HN 56 ALA HA 5.50 &rst ixpk= 752, nxpk= 0, iat= 621, 895, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 39 ASP- HN 57 GLU- HA 5.50 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= 621, 905, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 40 ILE QD1 56 ALA HA 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 895, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 646, 647, 648, &end # # 40 ILE QG2 56 ALA HA 5.50 &rst ixpk= 752, nxpk= 0, iat= -1, 895, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 639, 640, 641, &end # # 40 ILE QD1 56 ALA QB 2.90 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.18, r4= 4.68, igr1= 646, 647, 648, igr2= 897, 898, 899, &end # # 40 ILE QG2 56 ALA QB 2.90 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.18, r4= 4.68, igr1= 639, 640, 641, igr2= 897, 898, 899, &end # # 46 TYR HA 50 LEU HA 5.00 &rst ixpk= 752, nxpk= 0, iat= 734, 796, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 46 TYR HA 50 LEU QD2 5.00 &rst ixpk= 752, nxpk= 0, iat= 734, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 807, 808, 809, 803, 804, 805, &end # # 42 VAL HA 54 ILE HA 5.00 &rst ixpk= 752, nxpk= 0, iat= 668, 865, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 46 TYR QD 50 LEU HA 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 796, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 740, 749, &end # # 46 TYR QD 50 LEU HB2 3.50 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 740, 749, igr2= 798, 799, &end # # 46 TYR QD 50 LEU HB3 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 740, 749, igr2= 799, 798, &end # # 46 TYR QE 50 LEU HB2 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 742, 747, igr2= 798, 799, &end # # 46 TYR QE 50 LEU HB3 5.50 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 742, 747, igr2= 799, 798, &end # # 46 TYR QD 50 LEU QD2 3.50 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 740, 749, igr2= 807, 808, 809, 803, 804, 805, &end # # 46 TYR QD 49 GLU- HN 5.50 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, 779, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 740, 749, &end # # 46 TYR QD 50 LEU HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 794, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 740, 749, &end # # 46 TYR QE 50 LEU HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 794, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 742, 747, &end # # 46 TYR QD 51 LYS+ HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, 813, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 740, 749, &end # # 42 VAL QG2 54 ILE QG2 2.90 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.69, r4= 5.19, igr1= 676, 677, 678, 672, 673, 674, igr2= 869, 870, 871, &end # # 45 GLU- HN 51 LYS+ QG 5.50 &rst ixpk= 752, nxpk= 0, iat= 717, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 820, 821, &end # # 35 ILE QG2 60 LEU QD1 5.00 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 561, 562, 563, igr2= 967, 968, 969, 971, 972, 973, &end # # 35 ILE HA 61 ASP- HN 5.50 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= 557, 977, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 36 VAL HN 61 ASP- HN 5.00 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= 574, 977, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 36 VAL QQG 61 ASP- HA 3.50 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, 979, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 584, 585, 586, 580, 581, 582, &end # # 38 ILE QG2 58 LEU QD1 2.90 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.69, r4= 5.19, igr1= 608, 609, 610, igr2= 927, 928, 929, 931, 932, 933, &end # # 35 ILE QG2 58 LEU QD1 2.90 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.69, r4= 5.19, igr1= 561, 562, 563, igr2= 927, 928, 929, 931, 932, 933, &end # # 22 ILE QD1 40 ILE QG1 2.90 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.91, r4= 4.41, igr1= 348, 349, 350, igr2= 643, 644, &end # # 22 ILE QD1 40 ILE QD1 2.90 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.18, r4= 4.68, igr1= 348, 349, 350, igr2= 646, 647, 648, &end # # 19 HIS+ HA 40 ILE QG2 2.90 &rst ixpk= 752, nxpk= 0, iat= 292, -1, r1= 1.30, r2= 1.80, r3= 3.48, r4= 3.98, igr2= 639, 640, 641, &end # # 19 HIS+ HD2 40 ILE QG2 3.50 &rst ixpk= 752, nxpk= 0, iat= 303, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 639, 640, 641, &end # # 19 HIS+ HD2 40 ILE QD1 5.00 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= 303, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 646, 647, 648, &end # # 19 HIS+ HN 40 ILE QG2 5.00 &rst ixpk= 752, nxpk= 0, iat= 290, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 639, 640, 641, &end # # 19 HIS+ HD2 40 ILE HB 5.00 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= 303, 637, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 19 HIS+ HD2 42 VAL QG2 5.50 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= 303, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 676, 677, 678, 672, 673, 674, &end # # 14 ILE QG2 44 VAL QG2 5.00 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 216, 217, 218, igr2= 711, 712, 713, 707, 708, 709, &end # # 11 LEU QD1 44 VAL QG1 2.90 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.27, r4= 5.77, igr1= 173, 174, 175, 177, 178, 179, igr2= 707, 708, 709, 711, 712, 713, &end # # 11 LEU QD2 46 TYR QD 5.00 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 177, 178, 179, 173, 174, 175, igr2= 740, 749, &end # # 11 LEU QD2 46 TYR QE 5.50 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 177, 178, 179, 173, 174, 175, igr2= 742, 747, &end # # 18 LEU QD1 42 VAL QG1 3.50 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 280, 281, 282, 284, 285, 286, igr2= 672, 673, 674, 676, 677, 678, &end # # 23 SER HN 38 ILE QD1 5.50 &rst ixpk= 752, nxpk= 0, iat= 354, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 615, 616, 617, &end # # 11 LEU QD1 45 GLU- HN 5.50 &rst ixpk= 752, nxpk= 0, iat= -1, 717, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 173, 174, 175, 177, 178, 179, &end # # 14 ILE QG2 52 VAL QG2 3.50 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 216, 217, 218, igr2= 845, 846, 847, 841, 842, 843, &end # # 18 LEU QD2 52 VAL QG2 5.00 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.09, r4= 9.59, igr1= 284, 285, 286, 280, 281, 282, igr2= 845, 846, 847, 841, 842, 843, &end # # 26 ILE QD1 58 LEU QD2 3.50 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 410, 411, 412, igr2= 931, 932, 933, 927, 928, 929, &end # # 26 ILE QG2 58 LEU QD2 5.00 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 403, 404, 405, igr2= 931, 932, 933, 927, 928, 929, &end # # 18 LEU HA 54 ILE QD1 5.00 &rst ixpk= 752, nxpk= 0, iat= 273, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 876, 877, 878, &end # # 18 LEU QD2 54 ILE QD1 2.90 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.69, r4= 5.19, igr1= 284, 285, 286, 280, 281, 282, igr2= 876, 877, 878, &end # # 18 LEU QD1 54 ILE QD1 2.90 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.69, r4= 5.19, igr1= 280, 281, 282, 284, 285, 286, igr2= 876, 877, 878, &end # # 22 ILE QD1 54 ILE QG2 2.90 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.18, r4= 4.68, igr1= 348, 349, 350, igr2= 869, 870, 871, &end # # 26 ILE QD1 58 LEU QD1 2.90 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.69, r4= 5.19, igr1= 410, 411, 412, igr2= 927, 928, 929, 931, 932, 933, &end # # 22 ILE HN 78 ALA QB 5.00 &rst ixpk= 752, nxpk= 0, iat= 335, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2=1203,1204,1205, &end # # 22 ILE HA 78 ALA QB 5.00 &rst ixpk= 752, nxpk= 0, iat= 337, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2=1203,1204,1205, &end # # 22 ILE HA 74 ALA QB 3.50 &rst ixpk= 752, nxpk= 0, iat= 337, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2=1155,1156,1157, &end # # 22 ILE QD1 78 ALA QB 2.90 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.18, r4= 4.68, igr1= 348, 349, 350, igr2=1203,1204,1205, &end # # 21 THR QG2 78 ALA QB 2.90 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.18, r4= 4.68, igr1= 327, 328, 329, igr2=1203,1204,1205, &end # # 21 THR QG2 77 ALA HA 5.00 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1,1191, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 327, 328, 329, &end # # 21 THR QG2 81 SER HB3 2.90 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.91, r4= 4.41, igr1= 327, 328, 329, igr2=1259,1258, &end # # 22 ILE QD1 78 ALA HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1,1199, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 348, 349, 350, &end # # 22 ILE HN 22 ILE QG2 5.00 &rst ixpk= 752, nxpk= 0, iat= 335, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 341, 342, 343, &end # # 30 VAL QQG 66 ALA QB 2.90 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.69, r4= 5.19, igr1= 491, 492, 493, 487, 488, 489, igr2=1050,1051,1052, &end # # 30 VAL QQG 66 ALA HN 5.00 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1,1046, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 491, 492, 493, 487, 488, 489, &end # # 14 ILE QD1 86 LEU QD2 3.50 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 223, 224, 225, igr2=1343,1344,1345,1339,1340,1341, &end # # 14 ILE QD1 89 PHE QD 5.00 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 223, 224, 225, igr2=1376,1384, &end # # 14 ILE QG2 85 PHE QD 5.00 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 216, 217, 218, igr2=1318,1326, &end # # 14 ILE QD1 85 PHE QE 5.00 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 223, 224, 225, igr2=1320,1324, &end # # 14 ILE QD1 85 PHE QD 5.50 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 223, 224, 225, igr2=1318,1326, &end # # 22 ILE QG2 75 VAL QG1 3.50 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 341, 342, 343, igr2=1167,1168,1169,1171,1172,1173, &end # # 22 ILE QG2 75 VAL QG2 2.90 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.69, r4= 5.19, igr1= 341, 342, 343, igr2=1171,1172,1173,1167,1168,1169, &end # # 22 ILE QD1 75 VAL QG2 3.50 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 348, 349, 350, igr2=1171,1172,1173,1167,1168,1169, &end # # 22 ILE QD1 75 VAL QG1 2.90 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.69, r4= 5.19, igr1= 348, 349, 350, igr2=1167,1168,1169,1171,1172,1173, &end # # 22 ILE QG2 74 ALA QB 2.90 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.18, r4= 4.68, igr1= 341, 342, 343, igr2=1155,1156,1157, &end # # 22 ILE QD1 74 ALA QB 3.50 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 348, 349, 350, igr2=1155,1156,1157, &end # # 25 PHE QD 74 ALA HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1,1151, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 385, 393, &end # # 25 PHE QE 74 ALA HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1,1151, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 387, 391, &end # # 26 ILE QD1 74 ALA QB 2.90 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.18, r4= 4.68, igr1= 410, 411, 412, igr2=1155,1156,1157, &end # # 26 ILE HN 74 ALA QB 5.00 &rst ixpk= 752, nxpk= 0, iat= 397, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2=1155,1156,1157, &end # # 25 PHE QD 77 ALA HN 5.00 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1,1189, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 385, 393, &end # # 25 PHE QD 77 ALA QB 2.90 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.91, r4= 4.41, igr1= 385, 393, igr2=1193,1194,1195, &end # # 25 PHE QE 77 ALA QB 3.50 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 387, 391, igr2=1193,1194,1195, &end # # 18 LEU QD2 78 ALA QB 2.90 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.69, r4= 5.19, igr1= 284, 285, 286, 280, 281, 282, igr2=1203,1204,1205, &end # # 18 LEU QD2 82 LEU QD1 2.90 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.27, r4= 5.77, igr1= 284, 285, 286, 280, 281, 282, igr2=1274,1275,1276,1278,1279,1280, &end # # 18 LEU QQD 82 LEU HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1,1265, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 284, 285, 286, 280, 281, 282, &end # # 18 LEU QD2 82 LEU QD2 2.90 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.27, r4= 5.77, igr1= 284, 285, 286, 280, 281, 282, igr2=1278,1279,1280,1274,1275,1276, &end # # 14 ILE QG2 82 LEU QD2 2.90 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.69, r4= 5.19, igr1= 216, 217, 218, igr2=1278,1279,1280,1274,1275,1276, &end # # 18 LEU QD1 82 LEU QD1 2.90 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.27, r4= 5.77, igr1= 280, 281, 282, 284, 285, 286, igr2=1274,1275,1276,1278,1279,1280, &end # # 17 PHE QD 82 LEU QD2 3.50 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 259, 267, igr2=1278,1279,1280,1274,1275,1276, &end # # 17 PHE QE 85 PHE QD 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 261, 265, igr2=1318,1326, &end # # 17 PHE HZ 85 PHE QD 5.00 &rst ixpk= 752, nxpk= 0, iat= 263, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1318,1326, &end # # 17 PHE QD 85 PHE HZ 5.50 &rst ixpk= 752, nxpk= 0, iat= -1,1322, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 259, 267, &end # # 30 VAL QQG 70 ILE QD1 2.90 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.69, r4= 5.19, igr1= 491, 492, 493, 487, 488, 489, igr2=1102,1103,1104, &end # # 30 VAL QQG 70 ILE QG2 2.90 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.69, r4= 5.19, igr1= 491, 492, 493, 487, 488, 489, igr2=1095,1096,1097, &end # # 30 VAL HN 70 ILE QG2 5.50 &rst ixpk= 752, nxpk= 0, iat= 481, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2=1095,1096,1097, &end # # 52 VAL QG1 82 LEU QD1 2.90 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.27, r4= 5.77, igr1= 841, 842, 843, 845, 846, 847, igr2=1274,1275,1276,1278,1279,1280, &end # # 17 PHE QE 82 LEU HN 5.50 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1,1265, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 261, 265, &end # # 21 THR QG2 78 ALA HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1,1199, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 327, 328, 329, &end # # 25 PHE QD 74 ALA QB 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 385, 393, igr2=1155,1156,1157, &end # # 25 PHE QE 74 ALA QB 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 387, 391, igr2=1155,1156,1157, &end # # 58 LEU QD1 70 ILE QG2 2.90 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.69, r4= 5.19, igr1= 927, 928, 929, 931, 932, 933, igr2=1095,1096,1097, &end # # 58 LEU QD2 71 VAL QG2 2.90 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.27, r4= 5.77, igr1= 931, 932, 933, 927, 928, 929, igr2=1118,1119,1120,1114,1115,1116, &end # # 54 ILE QD1 79 TYR HN 5.00 &rst ixpk= 752, nxpk= 0, iat= -1,1209, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 876, 877, 878, &end # # 54 ILE QD1 79 TYR QD 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 876, 877, 878, igr2=1217,1226, &end # # 54 ILE QD1 79 TYR QE 5.00 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 876, 877, 878, igr2=1219,1224, &end # # 54 ILE QD1 78 ALA QB 2.90 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.18, r4= 4.68, igr1= 876, 877, 878, igr2=1203,1204,1205, &end # # 54 ILE QG2 78 ALA QB 2.90 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.18, r4= 4.68, igr1= 869, 870, 871, igr2=1203,1204,1205, &end # # 54 ILE HN 79 TYR QE 5.00 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= 863, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2=1219,1224, &end # # 54 ILE QG2 75 VAL QG1 2.90 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.69, r4= 5.19, igr1= 869, 870, 871, igr2=1167,1168,1169,1171,1172,1173, &end # # 54 ILE QG2 75 VAL QG2 3.50 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 869, 870, 871, igr2=1171,1172,1173,1167,1168,1169, &end # # 54 ILE QD1 75 VAL HA 5.00 &rst ixpk= 752, nxpk= 0, iat= -1,1163, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 876, 877, 878, &end # # 22 ILE QD1 54 ILE QD1 2.90 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.18, r4= 4.68, igr1= 348, 349, 350, igr2= 876, 877, 878, &end # # 58 LEU QD2 70 ILE QG2 2.90 1.00E-01 &rst ixpk= 752, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.69, r4= 5.19, igr1= 931, 932, 933, 927, 928, 929, igr2=1095,1096,1097, &end
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